Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023229/Gau-29064.inp" -scrdir="/home/scan-user-1/run/10023229/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29065. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100489.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04019 -0.77323 -0.53666 C -2.04019 0.77323 -0.53666 C -0.724 1.30236 0.09894 C -0.60097 0.67068 1.46975 C -0.60097 -0.67068 1.46975 C -0.724 -1.30236 0.09894 H -2.9017 -1.15585 0.03886 H -2.15619 1.16531 -1.5608 H -0.70718 2.40843 0.14461 H -0.52329 1.30956 2.33478 H -0.52329 -1.30956 2.33478 H -0.70718 -2.40843 0.14461 H -2.15619 -1.16531 -1.5608 H -2.9017 1.15585 0.03886 C 2.32531 0. 0.33563 C 0.42785 0.77959 -0.80249 C 0.42785 -0.77959 -0.80249 H 2.10701 0. 1.41269 H 0.40482 1.23383 -1.81064 H 0.40482 -1.23383 -1.81064 H 3.38824 0. 0.05973 O 1.72298 1.15222 -0.28339 O 1.72298 -1.15222 -0.28339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5465 estimate D2E/DX2 ! ! R2 R(1,6) 1.5545 estimate D2E/DX2 ! ! R3 R(1,7) 1.1044 estimate D2E/DX2 ! ! R4 R(1,13) 1.1027 estimate D2E/DX2 ! ! R5 R(2,3) 1.5545 estimate D2E/DX2 ! ! R6 R(2,8) 1.1027 estimate D2E/DX2 ! ! R7 R(2,14) 1.1044 estimate D2E/DX2 ! ! R8 R(3,4) 1.5144 estimate D2E/DX2 ! ! R9 R(3,9) 1.1071 estimate D2E/DX2 ! ! R10 R(3,16) 1.5533 estimate D2E/DX2 ! ! R11 R(4,5) 1.3414 estimate D2E/DX2 ! ! R12 R(4,10) 1.0782 estimate D2E/DX2 ! ! R13 R(5,6) 1.5144 estimate D2E/DX2 ! ! R14 R(5,11) 1.0782 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.099 estimate D2E/DX2 ! ! R18 R(15,21) 1.0982 estimate D2E/DX2 ! ! R19 R(15,22) 1.44 estimate D2E/DX2 ! ! R20 R(15,23) 1.44 estimate D2E/DX2 ! ! R21 R(16,17) 1.5592 estimate D2E/DX2 ! ! R22 R(16,19) 1.106 estimate D2E/DX2 ! ! R23 R(16,22) 1.4442 estimate D2E/DX2 ! ! R24 R(17,20) 1.106 estimate D2E/DX2 ! ! R25 R(17,23) 1.4442 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.9011 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.2691 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.8269 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.2374 estimate D2E/DX2 ! ! A5 A(6,1,13) 110.3519 estimate D2E/DX2 ! ! A6 A(7,1,13) 106.1838 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9011 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.8269 estimate D2E/DX2 ! ! A9 A(1,2,14) 110.2691 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.3519 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.2374 estimate D2E/DX2 ! ! A12 A(8,2,14) 106.1838 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.2729 estimate D2E/DX2 ! ! A14 A(2,3,9) 111.7029 estimate D2E/DX2 ! ! A15 A(2,3,16) 106.024 estimate D2E/DX2 ! ! A16 A(4,3,9) 112.2192 estimate D2E/DX2 ! ! A17 A(4,3,16) 108.9474 estimate D2E/DX2 ! ! A18 A(9,3,16) 110.4214 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.6534 estimate D2E/DX2 ! ! A20 A(3,4,10) 119.0085 estimate D2E/DX2 ! ! A21 A(5,4,10) 126.3381 estimate D2E/DX2 ! ! A22 A(4,5,6) 114.6534 estimate D2E/DX2 ! ! A23 A(4,5,11) 126.3381 estimate D2E/DX2 ! ! A24 A(6,5,11) 119.0085 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.273 estimate D2E/DX2 ! ! A26 A(1,6,12) 111.7029 estimate D2E/DX2 ! ! A27 A(1,6,17) 106.024 estimate D2E/DX2 ! ! A28 A(5,6,12) 112.2191 estimate D2E/DX2 ! ! A29 A(5,6,17) 108.9473 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.4214 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.009 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7685 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7685 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2693 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2693 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.289 estimate D2E/DX2 ! ! A37 A(3,16,17) 109.668 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.0447 estimate D2E/DX2 ! ! A39 A(3,16,22) 111.6901 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2495 estimate D2E/DX2 ! ! A41 A(17,16,22) 104.9526 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9065 estimate D2E/DX2 ! ! A43 A(6,17,16) 109.668 estimate D2E/DX2 ! ! A44 A(6,17,20) 112.0447 estimate D2E/DX2 ! ! A45 A(6,17,23) 111.6901 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2495 estimate D2E/DX2 ! ! A47 A(16,17,23) 104.9526 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.9065 estimate D2E/DX2 ! ! A49 A(15,22,16) 108.855 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.855 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.2383 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -120.4796 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 120.4796 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -117.282 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 0.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -122.2383 estimate D2E/DX2 ! ! D8 D(13,1,2,8) 0.0 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 117.282 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.7503 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 178.1161 estimate D2E/DX2 ! ! D12 D(2,1,6,17) -61.5505 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -66.351 estimate D2E/DX2 ! ! D14 D(7,1,6,12) 57.0148 estimate D2E/DX2 ! ! D15 D(7,1,6,17) 177.3482 estimate D2E/DX2 ! ! D16 D(13,1,6,5) 177.27 estimate D2E/DX2 ! ! D17 D(13,1,6,12) -59.3641 estimate D2E/DX2 ! ! D18 D(13,1,6,17) 60.9693 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -54.7503 estimate D2E/DX2 ! ! D20 D(1,2,3,9) -178.1162 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 61.5505 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -177.2701 estimate D2E/DX2 ! ! D23 D(8,2,3,9) 59.3641 estimate D2E/DX2 ! ! D24 D(8,2,3,16) -60.9693 estimate D2E/DX2 ! ! D25 D(14,2,3,4) 66.351 estimate D2E/DX2 ! ! D26 D(14,2,3,9) -57.0148 estimate D2E/DX2 ! ! D27 D(14,2,3,16) -177.3482 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 57.6602 estimate D2E/DX2 ! ! D29 D(2,3,4,10) -122.343 estimate D2E/DX2 ! ! D30 D(9,3,4,5) -179.292 estimate D2E/DX2 ! ! D31 D(9,3,4,10) 0.7048 estimate D2E/DX2 ! ! D32 D(16,3,4,5) -56.6945 estimate D2E/DX2 ! ! D33 D(16,3,4,10) 123.3023 estimate D2E/DX2 ! ! D34 D(2,3,16,17) -61.3962 estimate D2E/DX2 ! ! D35 D(2,3,16,19) 66.5769 estimate D2E/DX2 ! ! D36 D(2,3,16,22) -177.3119 estimate D2E/DX2 ! ! D37 D(4,3,16,17) 53.7684 estimate D2E/DX2 ! ! D38 D(4,3,16,19) -178.2586 estimate D2E/DX2 ! ! D39 D(4,3,16,22) -62.1474 estimate D2E/DX2 ! ! D40 D(9,3,16,17) 177.4408 estimate D2E/DX2 ! ! D41 D(9,3,16,19) -54.5861 estimate D2E/DX2 ! ! D42 D(9,3,16,22) 61.5251 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D44 D(3,4,5,11) 179.9966 estimate D2E/DX2 ! ! D45 D(10,4,5,6) -179.9966 estimate D2E/DX2 ! ! D46 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.6601 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 179.2921 estimate D2E/DX2 ! ! D49 D(4,5,6,17) 56.6946 estimate D2E/DX2 ! ! D50 D(11,5,6,1) 122.343 estimate D2E/DX2 ! ! D51 D(11,5,6,12) -0.7049 estimate D2E/DX2 ! ! D52 D(11,5,6,17) -123.3023 estimate D2E/DX2 ! ! D53 D(1,6,17,16) 61.3962 estimate D2E/DX2 ! ! D54 D(1,6,17,20) -66.5769 estimate D2E/DX2 ! ! D55 D(1,6,17,23) 177.3119 estimate D2E/DX2 ! ! D56 D(5,6,17,16) -53.7684 estimate D2E/DX2 ! ! D57 D(5,6,17,20) 178.2585 estimate D2E/DX2 ! ! D58 D(5,6,17,23) 62.1473 estimate D2E/DX2 ! ! D59 D(12,6,17,16) -177.4407 estimate D2E/DX2 ! ! D60 D(12,6,17,20) 54.5862 estimate D2E/DX2 ! ! D61 D(12,6,17,23) -61.525 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -94.1745 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 138.9769 estimate D2E/DX2 ! ! D64 D(23,15,22,16) 24.4752 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 94.1745 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -138.9769 estimate D2E/DX2 ! ! D67 D(22,15,23,17) -24.4752 estimate D2E/DX2 ! ! D68 D(3,16,17,6) 0.0 estimate D2E/DX2 ! ! D69 D(3,16,17,20) 126.7382 estimate D2E/DX2 ! ! D70 D(3,16,17,23) -120.1121 estimate D2E/DX2 ! ! D71 D(19,16,17,6) -126.7382 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0 estimate D2E/DX2 ! ! D73 D(19,16,17,23) 113.1497 estimate D2E/DX2 ! ! D74 D(22,16,17,6) 120.1121 estimate D2E/DX2 ! ! D75 D(22,16,17,20) -113.1497 estimate D2E/DX2 ! ! D76 D(22,16,17,23) 0.0 estimate D2E/DX2 ! ! D77 D(3,16,22,15) 103.8551 estimate D2E/DX2 ! ! D78 D(17,16,22,15) -14.9043 estimate D2E/DX2 ! ! D79 D(19,16,22,15) -135.1736 estimate D2E/DX2 ! ! D80 D(6,17,23,15) -103.8551 estimate D2E/DX2 ! ! D81 D(16,17,23,15) 14.9043 estimate D2E/DX2 ! ! D82 D(20,17,23,15) 135.1736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040190 -0.773232 -0.536659 2 6 0 -2.040190 0.773232 -0.536659 3 6 0 -0.723995 1.302364 0.098936 4 6 0 -0.600972 0.670680 1.469751 5 6 0 -0.600971 -0.670680 1.469751 6 6 0 -0.723995 -1.302364 0.098936 7 1 0 -2.901696 -1.155845 0.038857 8 1 0 -2.156193 1.165307 -1.560797 9 1 0 -0.707181 2.408434 0.144607 10 1 0 -0.523288 1.309556 2.334783 11 1 0 -0.523287 -1.309556 2.334783 12 1 0 -0.707181 -2.408434 0.144608 13 1 0 -2.156193 -1.165307 -1.560797 14 1 0 -2.901696 1.155845 0.038857 15 6 0 2.325309 0.000000 0.335633 16 6 0 0.427848 0.779586 -0.802491 17 6 0 0.427848 -0.779586 -0.802491 18 1 0 2.107005 0.000000 1.412688 19 1 0 0.404822 1.233832 -1.810639 20 1 0 0.404822 -1.233832 -1.810639 21 1 0 3.388240 0.000000 0.059727 22 8 0 1.722979 1.152216 -0.283392 23 8 0 1.722979 -1.152216 -0.283392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546464 0.000000 3 C 2.538592 1.554455 0.000000 4 C 2.860404 2.471345 1.514362 0.000000 5 C 2.471346 2.860405 2.405654 1.341360 0.000000 6 C 1.554455 2.538592 2.604728 2.405654 1.514362 7 H 1.104447 2.189692 3.284628 3.267565 2.752486 8 H 2.195507 1.102741 2.196518 3.442033 3.869598 9 H 3.516253 2.216962 1.107140 2.187939 3.353838 10 H 3.858002 3.291476 2.244849 1.078183 2.162325 11 H 3.291476 3.858002 3.444041 2.162325 1.078183 12 H 2.216963 3.516253 3.711117 3.353838 2.187938 13 H 1.102741 2.195507 3.300804 3.869597 3.442033 14 H 2.189692 1.104447 2.183451 2.752485 3.267566 15 C 4.518447 4.518447 3.324219 3.209230 3.209229 16 C 2.927989 2.482321 1.553258 2.496681 2.885277 17 C 2.482321 2.927989 2.544372 2.885277 2.496680 18 H 4.647265 4.647265 3.381813 2.790378 2.790377 19 H 3.410193 2.795221 2.219324 3.477028 3.924251 20 H 2.795221 3.410193 3.369421 3.924251 3.477027 21 H 5.515561 5.515561 4.313718 4.283899 4.283898 22 O 4.234730 3.790675 2.481210 2.950616 3.434706 23 O 3.790675 4.234730 3.486950 3.434706 2.950615 6 7 8 9 10 6 C 0.000000 7 H 2.183451 0.000000 8 H 3.300804 2.915890 0.000000 9 H 3.711117 4.187023 2.559962 0.000000 10 H 3.444041 4.123870 4.226432 2.457279 0.000000 11 H 2.244849 3.309340 4.895597 4.319044 2.619112 12 H 1.107140 2.529043 4.216594 4.816868 4.319043 13 H 2.196518 1.764867 2.330614 4.216594 4.895597 14 H 3.284628 2.311690 1.764867 2.529043 3.309339 15 C 3.324219 5.361496 5.003823 3.877247 3.718339 16 C 2.544372 3.942033 2.720492 2.199643 3.320846 17 C 1.553258 3.454750 3.321883 3.514080 3.887372 18 H 3.381813 5.320759 5.326764 3.915128 3.079551 19 H 3.369421 4.479314 2.574085 2.537563 4.248723 20 H 2.219324 3.789430 3.518108 4.280846 4.951236 21 H 4.313718 6.395288 5.892773 4.751866 4.710718 22 O 3.486950 5.178669 4.084105 2.768925 3.453304 23 O 2.481210 4.635890 4.695812 4.332100 4.238028 11 12 13 14 15 11 H 0.000000 12 H 2.457278 0.000000 13 H 4.226433 2.559962 0.000000 14 H 4.123870 4.187023 2.915890 0.000000 15 C 3.718338 3.877247 5.003823 5.361496 0.000000 16 C 3.887372 3.514080 3.321883 3.454750 2.345941 17 C 3.320845 2.199644 2.720492 3.942033 2.345941 18 H 3.079551 3.915128 5.326764 5.320759 1.098956 19 H 4.951235 4.280846 3.518108 3.789430 3.133224 20 H 4.248723 2.537564 2.574085 4.479314 3.133224 21 H 4.710718 4.751866 5.892773 6.395288 1.098156 22 O 4.238027 4.332100 4.695812 4.635890 1.439998 23 O 3.453304 2.768925 4.084105 5.178669 1.439998 16 17 18 19 20 16 C 0.000000 17 C 1.559172 0.000000 18 H 2.886926 2.886926 0.000000 19 H 1.105998 2.251831 3.848325 0.000000 20 H 2.251831 1.105998 3.848325 2.467664 0.000000 21 H 3.180424 3.180424 1.863348 3.731138 3.731138 22 O 1.444189 2.383000 2.086088 2.019080 3.124619 23 O 2.383000 1.444189 2.086088 3.124619 2.019080 21 22 23 21 H 0.000000 22 O 2.053881 0.000000 23 O 2.053881 2.304432 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040190 0.773232 -0.536659 2 6 0 2.040190 -0.773232 -0.536659 3 6 0 0.723995 -1.302364 0.098936 4 6 0 0.600972 -0.670680 1.469751 5 6 0 0.600971 0.670680 1.469751 6 6 0 0.723995 1.302364 0.098936 7 1 0 2.901696 1.155845 0.038857 8 1 0 2.156193 -1.165307 -1.560797 9 1 0 0.707181 -2.408434 0.144607 10 1 0 0.523288 -1.309556 2.334783 11 1 0 0.523287 1.309556 2.334783 12 1 0 0.707181 2.408434 0.144608 13 1 0 2.156193 1.165307 -1.560797 14 1 0 2.901696 -1.155845 0.038857 15 6 0 -2.325309 0.000000 0.335633 16 6 0 -0.427848 -0.779586 -0.802491 17 6 0 -0.427848 0.779586 -0.802491 18 1 0 -2.107005 0.000000 1.412688 19 1 0 -0.404822 -1.233832 -1.810639 20 1 0 -0.404822 1.233832 -1.810639 21 1 0 -3.388240 0.000000 0.059727 22 8 0 -1.722979 -1.152216 -0.283392 23 8 0 -1.722979 1.152216 -0.283392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267528 1.1689187 1.0614882 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.855400051980 1.461196919341 -1.014138721112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.855400051980 1.461196919341 -1.014138721112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.855400051980 1.461196919341 -1.014138721112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.855400051980 1.461196919341 -1.014138721112 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.855400205215 -1.461196515025 -1.014138721112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.855400205215 -1.461196515025 -1.014138721112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.855400205215 -1.461196515025 -1.014138721112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.855400205215 -1.461196515025 -1.014138721112 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368152170173 -2.461111213590 0.186961760320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.368152170173 -2.461111213590 0.186961760320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.368152170173 -2.461111213590 0.186961760320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368152170173 -2.461111213590 0.186961760320 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.135672329534 -1.267401463255 2.777426689171 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.135672329534 -1.267401463255 2.777426689171 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.135672329534 -1.267401463255 2.777426689171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.135672329534 -1.267401463255 2.777426689171 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.135670306896 1.267401582353 2.777426689171 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.135670306896 1.267401582353 2.777426689171 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.135670306896 1.267401582353 2.777426689171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.135670306896 1.267401582353 2.777426689171 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.368151912076 2.461111357069 0.186961760320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.368151912076 2.461111357069 0.186961760320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.368151912076 2.461111357069 0.186961760320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.368151912076 2.461111357069 0.186961760320 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.483410415905 2.184230789588 0.073428903982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.483410415905 2.184230789588 0.073428903982 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.074614144658 -2.202110877082 -2.949479063393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.074614144658 -2.202110877082 -2.949479063393 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.336378424572 -4.551280599057 0.273267442535 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.336378424572 -4.551280599057 0.273267442535 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.988870907932 -2.474702143826 4.412100265354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.988870907932 -2.474702143826 4.412100265354 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.988868758684 2.474702247529 4.412100265354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.988868758684 2.474702247529 4.412100265354 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.336377947279 4.551280739203 0.273269332261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.336377947279 4.551280739203 0.273269332261 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.074613913723 2.202111304387 -2.949479063393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.074613913723 2.202111304387 -2.949479063393 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.483410644966 -2.184230214542 0.073428903982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.483410644966 -2.184230214542 0.073428903982 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.394197414789 -0.000000230410 0.634254266795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.394197414789 -0.000000230410 0.634254266795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.394197414789 -0.000000230410 0.634254266795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.394197414789 -0.000000230410 0.634254266795 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.808515699710 -1.473204079426 -1.516488398469 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.808515699710 -1.473204079426 -1.516488398469 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.808515699710 -1.473204079426 -1.516488398469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.808515699710 -1.473204079426 -1.516488398469 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.808515854205 1.473203994637 -1.516488398469 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.808515854205 1.473203994637 -1.516488398469 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.808515854205 1.473203994637 -1.516488398469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.808515854205 1.473203994637 -1.516488398469 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -3.981662641075 -0.000000208779 2.669593246850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -3.981662641075 -0.000000208779 2.669593246850 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.765002820764 -2.331604614104 -3.421612019885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.765002820764 -2.331604614104 -3.421612019885 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.765003065279 2.331604533878 -3.421612019885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.765003065279 2.331604533878 -3.421612019885 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.402845902943 -0.000000335733 0.112867488375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.402845902943 -0.000000335733 0.112867488375 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.255958558997 -2.177372856655 -0.535533452614 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.255958558997 -2.177372856655 -0.535533452614 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.255958558997 -2.177372856655 -0.535533452614 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.255958558997 -2.177372856655 -0.535533452614 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.255958787338 2.177372515203 -0.535533452614 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.255958787338 2.177372515203 -0.535533452614 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.255958787338 2.177372515203 -0.535533452614 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.255958787338 2.177372515203 -0.535533452614 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3762752607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580897267 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14341 -19.14341 -10.27059 -10.23985 -10.23967 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06217 -0.97498 -0.86206 -0.74933 Alpha occ. eigenvalues -- -0.74899 -0.74084 -0.63567 -0.60870 -0.59305 Alpha occ. eigenvalues -- -0.59196 -0.52569 -0.49654 -0.49608 -0.47688 Alpha occ. eigenvalues -- -0.46112 -0.43034 -0.42448 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37521 -0.34913 -0.34173 Alpha occ. eigenvalues -- -0.31705 -0.30650 -0.30439 -0.26336 -0.25407 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09036 0.11843 0.12089 Alpha virt. eigenvalues -- 0.13808 0.13863 0.14088 0.15924 0.16032 Alpha virt. eigenvalues -- 0.16432 0.18109 0.18347 0.19330 0.20298 Alpha virt. eigenvalues -- 0.20971 0.22031 0.22513 0.23268 0.23916 Alpha virt. eigenvalues -- 0.25349 0.28701 0.30575 0.34317 0.40793 Alpha virt. eigenvalues -- 0.41236 0.48275 0.50693 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53514 0.56049 0.56511 0.58067 0.59853 Alpha virt. eigenvalues -- 0.60460 0.61551 0.63633 0.64231 0.65558 Alpha virt. eigenvalues -- 0.68562 0.68664 0.70674 0.73101 0.74879 Alpha virt. eigenvalues -- 0.79249 0.80430 0.81910 0.82143 0.84076 Alpha virt. eigenvalues -- 0.84227 0.85029 0.85276 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88542 0.89102 0.90075 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97226 0.98329 1.01654 Alpha virt. eigenvalues -- 1.06270 1.10883 1.11575 1.14444 1.17303 Alpha virt. eigenvalues -- 1.19055 1.21363 1.26272 1.28295 1.30347 Alpha virt. eigenvalues -- 1.39414 1.39422 1.47781 1.48993 1.50925 Alpha virt. eigenvalues -- 1.58527 1.62197 1.64340 1.68468 1.70448 Alpha virt. eigenvalues -- 1.70812 1.71068 1.74900 1.75290 1.76015 Alpha virt. eigenvalues -- 1.80419 1.82722 1.83028 1.86325 1.86721 Alpha virt. eigenvalues -- 1.92176 1.95431 1.96239 1.96574 1.98454 Alpha virt. eigenvalues -- 2.02644 2.03326 2.05954 2.06139 2.10108 Alpha virt. eigenvalues -- 2.10346 2.13495 2.20950 2.21997 2.22727 Alpha virt. eigenvalues -- 2.24034 2.27072 2.29016 2.30058 2.36047 Alpha virt. eigenvalues -- 2.39374 2.40469 2.43587 2.43880 2.46792 Alpha virt. eigenvalues -- 2.47777 2.54215 2.59405 2.61436 2.65751 Alpha virt. eigenvalues -- 2.66281 2.69356 2.69580 2.70082 2.74804 Alpha virt. eigenvalues -- 2.77566 2.84209 2.86882 2.89194 2.92716 Alpha virt. eigenvalues -- 2.97416 3.13470 4.00039 4.17353 4.18046 Alpha virt. eigenvalues -- 4.26862 4.30008 4.42943 4.43200 4.56432 Alpha virt. eigenvalues -- 4.56627 4.71898 4.98232 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27059 -10.23985 -10.23967 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 2 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00019 3 2PX 0.00003 -0.00003 -0.00001 0.00010 0.00014 4 2PY -0.00001 -0.00002 0.00002 0.00002 -0.00004 5 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 6 3S 0.00066 -0.00048 0.00020 0.00045 0.00043 7 3PX -0.00043 0.00026 -0.00024 -0.00040 -0.00083 8 3PY -0.00008 -0.00007 -0.00011 0.00009 0.00040 9 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 10 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 11 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 12 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 13 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 14 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 16 2 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 17 2S 0.00011 0.00010 -0.00005 -0.00016 0.00019 18 2PX -0.00003 -0.00003 -0.00001 0.00010 -0.00014 19 2PY -0.00001 0.00002 -0.00002 -0.00002 -0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 21 3S -0.00066 -0.00048 0.00020 0.00045 -0.00043 22 3PX 0.00043 0.00026 -0.00024 -0.00040 0.00083 23 3PY -0.00008 0.00007 0.00011 -0.00009 0.00040 24 3PZ 0.00012 0.00002 -0.00002 -0.00040 0.00080 25 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 27 4ZZ 0.00003 0.00005 -0.00001 -0.00005 0.00008 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00006 0.00007 0.00020 -0.00024 0.00047 33 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00014 -0.00004 -0.00135 0.00343 -0.00607 37 3PX 0.00022 0.00033 0.00021 -0.00181 0.00276 38 3PY -0.00003 -0.00016 -0.00075 0.00048 -0.00163 39 3PZ -0.00008 -0.00025 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00001 0.00002 0.00004 -0.00025 0.00026 43 4XY 0.00002 0.00003 0.00003 -0.00002 0.00008 44 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 47 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 48 2PX -0.00003 -0.00002 0.00006 0.00001 0.00004 49 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 50 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 51 3S -0.00017 0.00024 0.00100 -0.00004 -0.00293 52 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 53 3PY -0.00007 0.00007 -0.00010 0.00043 -0.00226 54 3PZ 0.00004 -0.00019 -0.00053 -0.00039 0.00102 55 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 56 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 57 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 58 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 59 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 60 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 62 2S -0.00001 -0.00006 -0.00013 -0.00027 -0.00058 63 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 64 2PY -0.00001 0.00004 0.00004 0.00007 -0.00006 65 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 66 3S 0.00017 0.00024 0.00100 -0.00004 0.00293 67 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 68 3PY -0.00007 -0.00007 0.00010 -0.00043 -0.00226 69 3PZ -0.00004 -0.00019 -0.00053 -0.00039 -0.00102 70 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 71 4YY -0.00004 0.00000 -0.00005 -0.00009 -0.00020 72 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 73 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 74 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 75 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 76 6 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 77 2S -0.00006 0.00007 0.00020 -0.00024 -0.00047 78 2PX 0.00005 -0.00005 0.00003 0.00007 -0.00021 79 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 80 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 81 3S -0.00014 -0.00004 -0.00135 0.00343 0.00607 82 3PX -0.00022 0.00033 0.00021 -0.00181 -0.00276 83 3PY -0.00003 0.00016 0.00075 -0.00048 -0.00163 84 3PZ 0.00008 -0.00025 -0.00046 -0.00055 -0.00019 85 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 86 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 87 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 88 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00008 89 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 91 7 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 92 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 93 8 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00010 94 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 95 9 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 96 2S -0.00003 -0.00006 -0.00021 0.00005 -0.00002 97 10 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 98 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 99 11 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 100 2S -0.00001 0.00009 0.00000 0.00027 0.00062 101 12 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 102 2S 0.00003 -0.00006 -0.00021 0.00005 0.00002 103 13 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 104 2S -0.00004 0.00003 0.00000 -0.00036 -0.00049 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00013 -0.00006 0.00009 0.00041 -0.00059 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00000 0.00033 0.04861 -0.00070 0.00000 109 2PX 0.00000 0.00017 0.00070 -0.00006 0.00000 110 2PY -0.00041 0.00000 0.00000 0.00000 -0.00018 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S 0.00000 -0.00294 -0.01442 0.00287 0.00000 113 3PX 0.00000 -0.00057 -0.00115 0.00176 0.00000 114 3PY 0.00111 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00079 0.00023 -0.00024 0.00000 116 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00000 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00000 0.00000 0.00000 -0.00001 120 4XZ 0.00000 -0.00009 0.00003 -0.00019 0.00000 121 4YZ 0.00018 0.00000 0.00000 0.00000 -0.00002 122 16 C 1S 0.00001 0.00000 -0.00021 0.70225 -0.70258 123 2S 0.00009 0.00014 -0.00042 0.03506 -0.03644 124 2PX -0.00024 -0.00020 0.00001 -0.00037 0.00025 125 2PY -0.00009 -0.00009 -0.00015 0.00010 0.00003 126 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 127 3S -0.00154 -0.00111 0.00126 -0.01064 0.02556 128 3PX 0.00132 0.00072 -0.00063 -0.00022 0.00000 129 3PY 0.00027 0.00038 0.00049 0.00072 0.00484 130 3PZ -0.00039 -0.00005 0.00088 -0.00159 0.00469 131 4XX 0.00020 0.00014 0.00008 -0.00613 0.00585 132 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 133 4ZZ 0.00005 0.00003 -0.00008 -0.00607 0.00569 134 4XY 0.00006 0.00007 -0.00004 0.00005 0.00001 135 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 136 4YZ -0.00003 -0.00004 0.00001 0.00012 0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70222 0.70261 138 2S -0.00009 0.00014 -0.00042 0.03506 0.03644 139 2PX 0.00024 -0.00020 0.00001 -0.00037 -0.00025 140 2PY -0.00009 0.00009 0.00015 -0.00010 0.00003 141 2PZ -0.00010 0.00006 -0.00003 0.00039 0.00046 142 3S 0.00154 -0.00112 0.00126 -0.01064 -0.02556 143 3PX -0.00132 0.00072 -0.00063 -0.00022 0.00000 144 3PY 0.00027 -0.00038 -0.00049 -0.00072 0.00484 145 3PZ 0.00039 -0.00005 0.00088 -0.00159 -0.00469 146 4XX -0.00020 0.00014 0.00008 -0.00613 -0.00585 147 4YY -0.00010 0.00001 -0.00008 -0.00639 -0.00577 148 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 149 4XY 0.00006 -0.00007 0.00004 -0.00005 0.00001 150 4XZ 0.00006 -0.00005 -0.00013 -0.00006 -0.00004 151 4YZ -0.00003 0.00004 -0.00001 -0.00012 0.00001 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 153 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 154 19 H 1S 0.00007 0.00008 0.00005 -0.00020 -0.00013 155 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 156 20 H 1S -0.00007 0.00008 0.00005 -0.00020 0.00013 157 2S 0.00000 0.00010 0.00024 0.00150 0.00097 158 21 H 1S 0.00000 0.00018 -0.00020 0.00000 0.00000 159 2S 0.00000 0.00011 0.00232 0.00038 0.00000 160 22 O 1S 0.70217 0.70174 -0.00010 -0.00007 0.00018 161 2S 0.01815 0.01820 -0.00015 -0.00012 0.00066 162 2PX 0.00024 0.00024 0.00009 -0.00008 0.00006 163 2PY 0.00057 0.00054 -0.00002 0.00000 0.00002 164 2PZ 0.00007 0.00009 -0.00005 0.00006 0.00001 165 3S 0.00930 0.00926 0.00201 0.00122 -0.00548 166 3PX 0.00036 0.00018 -0.00064 0.00060 -0.00151 167 3PY 0.00021 0.00040 0.00003 -0.00034 -0.00063 168 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00001 169 4XX -0.00583 -0.00580 -0.00025 -0.00036 0.00055 170 4YY -0.00581 -0.00588 -0.00052 -0.00004 0.00048 171 4ZZ -0.00581 -0.00579 -0.00010 -0.00017 0.00041 172 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 173 4XZ 0.00000 0.00004 0.00016 0.00020 -0.00026 174 4YZ -0.00003 -0.00002 -0.00023 0.00000 -0.00009 175 23 O 1S -0.70174 0.70217 -0.00010 -0.00007 -0.00018 176 2S -0.01814 0.01821 -0.00015 -0.00012 -0.00066 177 2PX -0.00024 0.00024 0.00009 -0.00008 -0.00006 178 2PY 0.00057 -0.00054 0.00002 0.00000 0.00002 179 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 180 3S -0.00929 0.00927 0.00201 0.00122 0.00548 181 3PX -0.00036 0.00018 -0.00064 0.00060 0.00151 182 3PY 0.00021 -0.00040 -0.00003 0.00034 -0.00063 183 3PZ 0.00008 -0.00006 0.00033 -0.00035 -0.00001 184 4XX 0.00582 -0.00580 -0.00025 -0.00036 -0.00055 185 4YY 0.00581 -0.00589 -0.00052 -0.00004 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3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49912 177 2PX 0.00000 0.59698 178 2PY 0.00000 0.00000 0.66111 179 2PZ 0.00000 0.00000 0.00000 0.76146 180 3S 0.46223 0.00000 0.00000 0.00000 0.79040 181 3PX 0.00000 0.18304 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21651 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25977 0.00000 184 4XX -0.00067 0.00000 0.00000 0.00000 -0.00214 185 4YY -0.00472 0.00000 0.00000 0.00000 -0.01312 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00742 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23315 182 3PY 0.00000 0.28501 183 3PZ 0.00000 0.00000 0.35894 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00007 0.00270 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00067 187 4XY 0.00000 0.00141 188 4XZ 0.00000 0.00000 0.00052 189 4YZ 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.67955 3 2PX 0.69434 4 2PY 0.68504 5 2PZ 0.71117 6 3S 0.59786 7 3PX 0.29527 8 3PY 0.27087 9 3PZ 0.32295 10 4XX 0.00115 11 4YY -0.00241 12 4ZZ 0.00519 13 4XY 0.00706 14 4XZ 0.00730 15 4YZ 0.00693 16 2 C 1S 1.99223 17 2S 0.67955 18 2PX 0.69434 19 2PY 0.68504 20 2PZ 0.71117 21 3S 0.59786 22 3PX 0.29527 23 3PY 0.27087 24 3PZ 0.32295 25 4XX 0.00115 26 4YY -0.00241 27 4ZZ 0.00519 28 4XY 0.00706 29 4XZ 0.00730 30 4YZ 0.00693 31 3 C 1S 1.99290 32 2S 0.68082 33 2PX 0.68403 34 2PY 0.71666 35 2PZ 0.69127 36 3S 0.59235 37 3PX 0.22888 38 3PY 0.29886 39 3PZ 0.23427 40 4XX -0.00588 41 4YY 0.01072 42 4ZZ -0.00383 43 4XY 0.00558 44 4XZ 0.01063 45 4YZ 0.00660 46 4 C 1S 1.99212 47 2S 0.70565 48 2PX 0.57333 49 2PY 0.76831 50 2PZ 0.71968 51 3S 0.52822 52 3PX 0.42022 53 3PY 0.19150 54 3PZ 0.20705 55 4XX -0.02409 56 4YY 0.00406 57 4ZZ 0.00629 58 4XY 0.00568 59 4XZ 0.00255 60 4YZ 0.01465 61 5 C 1S 1.99212 62 2S 0.70565 63 2PX 0.57333 64 2PY 0.76831 65 2PZ 0.71968 66 3S 0.52822 67 3PX 0.42022 68 3PY 0.19150 69 3PZ 0.20705 70 4XX -0.02409 71 4YY 0.00406 72 4ZZ 0.00629 73 4XY 0.00568 74 4XZ 0.00255 75 4YZ 0.01465 76 6 C 1S 1.99290 77 2S 0.68082 78 2PX 0.68403 79 2PY 0.71666 80 2PZ 0.69127 81 3S 0.59235 82 3PX 0.22888 83 3PY 0.29886 84 3PZ 0.23427 85 4XX -0.00588 86 4YY 0.01072 87 4ZZ -0.00383 88 4XY 0.00558 89 4XZ 0.01063 90 4YZ 0.00660 91 7 H 1S 0.52800 92 2S 0.32797 93 8 H 1S 0.52933 94 2S 0.33567 95 9 H 1S 0.52996 96 2S 0.33853 97 10 H 1S 0.53336 98 2S 0.33320 99 11 H 1S 0.53336 100 2S 0.33320 101 12 H 1S 0.52996 102 2S 0.33853 103 13 H 1S 0.52933 104 2S 0.33567 105 14 H 1S 0.52800 106 2S 0.32797 107 15 C 1S 1.99201 108 2S 0.71262 109 2PX 0.71784 110 2PY 0.52613 111 2PZ 0.72057 112 3S 0.46062 113 3PX 0.23989 114 3PY 0.11451 115 3PZ 0.23533 116 4XX 0.01267 117 4YY 0.00215 118 4ZZ 0.01381 119 4XY 0.01651 120 4XZ 0.00731 121 4YZ 0.01948 122 16 C 1S 1.99266 123 2S 0.69855 124 2PX 0.59769 125 2PY 0.70472 126 2PZ 0.70614 127 3S 0.49700 128 3PX 0.13694 129 3PY 0.23551 130 3PZ 0.25950 131 4XX 0.00476 132 4YY -0.00009 133 4ZZ 0.00622 134 4XY 0.01014 135 4XZ 0.01424 136 4YZ 0.00822 137 17 C 1S 1.99266 138 2S 0.69855 139 2PX 0.59769 140 2PY 0.70472 141 2PZ 0.70614 142 3S 0.49700 143 3PX 0.13694 144 3PY 0.23551 145 3PZ 0.25950 146 4XX 0.00476 147 4YY -0.00009 148 4ZZ 0.00622 149 4XY 0.01014 150 4XZ 0.01424 151 4YZ 0.00822 152 18 H 1S 0.53954 153 2S 0.32546 154 19 H 1S 0.53441 155 2S 0.32829 156 20 H 1S 0.53441 157 2S 0.32829 158 21 H 1S 0.53928 159 2S 0.31522 160 22 O 1S 1.99239 161 2S 0.89559 162 2PX 0.87873 163 2PY 0.95689 164 2PZ 1.06400 165 3S 1.03007 166 3PX 0.48985 167 3PY 0.57316 168 3PZ 0.63219 169 4XX 0.00533 170 4YY -0.00317 171 4ZZ -0.01073 172 4XY 0.00715 173 4XZ 0.00326 174 4YZ 0.00529 175 23 O 1S 1.99239 176 2S 0.89559 177 2PX 0.87873 178 2PY 0.95689 179 2PZ 1.06400 180 3S 1.03007 181 3PX 0.48985 182 3PY 0.57316 183 3PZ 0.63219 184 4XX 0.00533 185 4YY -0.00317 186 4ZZ -0.01073 187 4XY 0.00715 188 4XZ 0.00326 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119580 0.350665 -0.043307 -0.031498 -0.031786 0.324312 2 C 0.350665 5.119580 0.324312 -0.031786 -0.031498 -0.043307 3 C -0.043307 0.324312 5.078293 0.358615 -0.042517 0.006084 4 C -0.031498 -0.031786 0.358615 4.947603 0.660067 -0.042517 5 C -0.031786 -0.031498 -0.042517 0.660067 4.947603 0.358615 6 C 0.324312 -0.043307 0.006084 -0.042517 0.358615 5.078293 7 H 0.365782 -0.031506 0.001585 0.002185 -0.004828 -0.025618 8 H -0.033273 0.360642 -0.035462 0.005333 0.000990 0.001164 9 H 0.005144 -0.035483 0.369024 -0.036213 0.005951 0.000118 10 H -0.000074 0.003129 -0.044146 0.369107 -0.046767 0.005174 11 H 0.003129 -0.000074 0.005174 -0.046767 0.369107 -0.044146 12 H -0.035483 0.005144 0.000118 0.005951 -0.036213 0.369024 13 H 0.360642 -0.033273 0.001164 0.000990 0.005333 -0.035462 14 H -0.031506 0.365782 -0.025618 -0.004828 0.002185 0.001585 15 C -0.000067 -0.000067 -0.000440 -0.000440 -0.000440 -0.000440 16 C -0.015258 -0.036211 0.340550 -0.026549 -0.027346 -0.047082 17 C -0.036211 -0.015258 -0.047082 -0.027346 -0.026549 0.340550 18 H -0.000109 -0.000109 0.002877 0.001985 0.001985 0.002877 19 H 0.000281 0.000324 -0.057027 0.005469 0.000678 0.002810 20 H 0.000324 0.000281 0.002810 0.000678 0.005469 -0.057027 21 H 0.000013 0.000013 -0.000393 0.000435 0.000435 -0.000393 22 O 0.000216 0.002982 -0.050774 0.005837 -0.001082 0.000027 23 O 0.002982 0.000216 0.000027 -0.001082 0.005837 -0.050774 7 8 9 10 11 12 1 C 0.365782 -0.033273 0.005144 -0.000074 0.003129 -0.035483 2 C -0.031506 0.360642 -0.035483 0.003129 -0.000074 0.005144 3 C 0.001585 -0.035462 0.369024 -0.044146 0.005174 0.000118 4 C 0.002185 0.005333 -0.036213 0.369107 -0.046767 0.005951 5 C -0.004828 0.000990 0.005951 -0.046767 0.369107 -0.036213 6 C -0.025618 0.001164 0.000118 0.005174 -0.044146 0.369024 7 H 0.590322 0.004492 -0.000131 -0.000019 0.000596 -0.002449 8 H 0.004492 0.608069 -0.001911 -0.000189 0.000019 -0.000145 9 H -0.000131 -0.001911 0.605020 -0.005898 -0.000128 0.000002 10 H -0.000019 -0.000189 -0.005898 0.589128 -0.006060 -0.000128 11 H 0.000596 0.000019 -0.000128 -0.006060 0.589128 -0.005899 12 H -0.002449 -0.000145 0.000002 -0.000128 -0.005899 0.605020 13 H -0.037335 -0.008952 -0.000145 0.000019 -0.000189 -0.001911 14 H -0.010916 -0.037335 -0.002449 0.000596 -0.000019 -0.000131 15 C 0.000002 -0.000004 -0.000357 -0.000157 -0.000157 -0.000357 16 C 0.000211 -0.004652 -0.035655 0.002319 0.000099 0.005009 17 C 0.003856 0.001408 0.005009 0.000099 0.002319 -0.035655 18 H 0.000002 -0.000003 0.000105 0.000418 0.000418 0.000105 19 H 0.000020 0.005104 -0.003870 -0.000168 0.000017 -0.000145 20 H -0.000217 -0.000351 -0.000145 0.000017 -0.000168 -0.003870 21 H 0.000000 0.000000 -0.000002 -0.000003 -0.000003 -0.000002 22 O 0.000001 0.000057 0.000563 0.000197 -0.000030 -0.000059 23 O -0.000063 0.000001 -0.000059 -0.000030 0.000197 0.000563 13 14 15 16 17 18 1 C 0.360642 -0.031506 -0.000067 -0.015258 -0.036211 -0.000109 2 C -0.033273 0.365782 -0.000067 -0.036211 -0.015258 -0.000109 3 C 0.001164 -0.025618 -0.000440 0.340550 -0.047082 0.002877 4 C 0.000990 -0.004828 -0.000440 -0.026549 -0.027346 0.001985 5 C 0.005333 0.002185 -0.000440 -0.027346 -0.026549 0.001985 6 C -0.035462 0.001585 -0.000440 -0.047082 0.340550 0.002877 7 H -0.037335 -0.010916 0.000002 0.000211 0.003856 0.000002 8 H -0.008952 -0.037335 -0.000004 -0.004652 0.001408 -0.000003 9 H -0.000145 -0.002449 -0.000357 -0.035655 0.005009 0.000105 10 H 0.000019 0.000596 -0.000157 0.002319 0.000099 0.000418 11 H -0.000189 -0.000019 -0.000157 0.000099 0.002319 0.000418 12 H -0.001911 -0.000131 -0.000357 0.005009 -0.035655 0.000105 13 H 0.608069 0.004492 -0.000004 0.001408 -0.004652 -0.000003 14 H 0.004492 0.590322 0.000002 0.003856 0.000211 0.000002 15 C -0.000004 0.000002 4.665062 -0.054767 -0.054767 0.353304 16 C 0.001408 0.003856 -0.054767 4.900808 0.324467 0.000762 17 C -0.004652 0.000211 -0.054767 0.324467 4.900808 0.000762 18 H -0.000003 0.000002 0.353304 0.000762 0.000762 0.656743 19 H -0.000351 -0.000217 0.006334 0.365943 -0.032236 -0.000473 20 H 0.005104 0.000020 0.006334 -0.032236 0.365943 -0.000473 21 H 0.000000 0.000000 0.363727 0.003510 0.003510 -0.058044 22 O 0.000001 -0.000063 0.254579 0.239123 -0.036110 -0.049065 23 O 0.000057 0.000001 0.254579 -0.036110 0.239123 -0.049065 19 20 21 22 23 1 C 0.000281 0.000324 0.000013 0.000216 0.002982 2 C 0.000324 0.000281 0.000013 0.002982 0.000216 3 C -0.057027 0.002810 -0.000393 -0.050774 0.000027 4 C 0.005469 0.000678 0.000435 0.005837 -0.001082 5 C 0.000678 0.005469 0.000435 -0.001082 0.005837 6 C 0.002810 -0.057027 -0.000393 0.000027 -0.050774 7 H 0.000020 -0.000217 0.000000 0.000001 -0.000063 8 H 0.005104 -0.000351 0.000000 0.000057 0.000001 9 H -0.003870 -0.000145 -0.000002 0.000563 -0.000059 10 H -0.000168 0.000017 -0.000003 0.000197 -0.000030 11 H 0.000017 -0.000168 -0.000003 -0.000030 0.000197 12 H -0.000145 -0.003870 -0.000002 -0.000059 0.000563 13 H -0.000351 0.005104 0.000000 0.000001 0.000057 14 H -0.000217 0.000020 0.000000 -0.000063 0.000001 15 C 0.006334 0.006334 0.363727 0.254579 0.254579 16 C 0.365943 -0.032236 0.003510 0.239123 -0.036110 17 C -0.032236 0.365943 0.003510 -0.036110 0.239123 18 H -0.000473 -0.000473 -0.058044 -0.049065 -0.049065 19 H 0.615707 -0.004902 0.000138 -0.042955 0.002221 20 H -0.004902 0.615707 0.000138 0.002221 -0.042955 21 H 0.000138 0.000138 0.608211 -0.033395 -0.033395 22 O -0.042955 0.002221 -0.033395 8.276254 -0.048517 23 O 0.002221 -0.042955 -0.033395 -0.048517 8.276254 Mulliken charges: 1 1 C -0.274498 2 C -0.274498 3 C -0.143866 4 C -0.115228 5 C -0.115228 6 C -0.143866 7 H 0.144027 8 H 0.135000 9 H 0.131513 10 H 0.133437 11 H 0.133437 12 H 0.131513 13 H 0.135000 14 H 0.144027 15 C 0.208542 16 C 0.127800 17 C 0.127800 18 H 0.135002 19 H 0.137300 20 H 0.137300 21 H 0.145499 22 O -0.520007 23 O -0.520007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004530 2 C 0.004530 3 C -0.012353 4 C 0.018209 5 C 0.018209 6 C -0.012353 15 C 0.489043 16 C 0.265100 17 C 0.265100 22 O -0.520007 23 O -0.520007 Electronic spatial extent (au): = 1341.6410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7090 Y= 0.0000 Z= 0.1981 Tot= 1.7205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1583 YY= -66.7138 ZZ= -61.9949 XY= 0.0000 XZ= -2.0747 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2027 YY= -1.7581 ZZ= 2.9608 XY= 0.0000 XZ= -2.0747 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7652 YYY= 0.0000 ZZZ= -1.9839 XYY= 6.9884 XXY= 0.0000 XXZ= 3.6115 XZZ= -5.4072 YZZ= 0.0000 YYZ= 1.8660 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.9001 YYYY= -449.9118 ZZZZ= -349.8839 XXXY= 0.0000 XXXZ= -5.3728 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.1462 ZZZY= 0.0000 XXYY= -251.4358 XXZZ= -221.3328 YYZZ= -127.8439 XXYZ= 0.0000 YYXZ= 1.2585 ZZXY= 0.0000 N-N= 6.733762752607D+02 E-N=-2.511970363578D+03 KE= 4.958013669834D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143411 29.027000 2 O -19.143407 29.026840 3 O -10.270586 15.889596 4 O -10.239853 15.887626 5 O -10.239674 15.895898 6 O -10.194640 15.894947 7 O -10.194612 15.886116 8 O -10.189202 15.882901 9 O -10.189011 15.889557 10 O -10.184185 15.875336 11 O -10.183350 15.888554 12 O -1.062173 2.255830 13 O -0.974980 2.721582 14 O -0.862055 1.367199 15 O -0.749334 1.502961 16 O -0.748986 1.587674 17 O -0.740844 1.500714 18 O -0.635670 1.702799 19 O -0.608696 1.633213 20 O -0.593045 1.371535 21 O -0.591960 1.504997 22 O -0.525695 0.966395 23 O -0.496544 1.162621 24 O -0.496080 1.535518 25 O -0.476878 1.404574 26 O -0.461118 1.153735 27 O -0.430344 1.516387 28 O -0.424475 1.176236 29 O -0.412459 1.269386 30 O -0.399818 1.305346 31 O -0.388183 1.490894 32 O -0.380022 1.268846 33 O -0.375214 1.497036 34 O -0.349131 1.575306 35 O -0.341732 1.546380 36 O -0.317049 2.236347 37 O -0.306497 1.454114 38 O -0.304386 1.567447 39 O -0.263362 1.626012 40 O -0.254072 2.189907 41 O -0.232315 1.765319 42 V 0.014642 1.386269 43 V 0.076410 0.914771 44 V 0.090359 1.350492 45 V 0.118431 0.915298 46 V 0.120895 1.818063 47 V 0.138084 1.112729 48 V 0.138635 1.072933 49 V 0.140880 1.174474 50 V 0.159236 1.440434 51 V 0.160316 1.268270 52 V 0.164323 1.639928 53 V 0.181090 1.310121 54 V 0.183466 1.197136 55 V 0.193300 1.293770 56 V 0.202978 1.864029 57 V 0.209714 1.605574 58 V 0.220309 1.616008 59 V 0.225125 1.276088 60 V 0.232682 2.129838 61 V 0.239155 1.404749 62 V 0.253490 1.723239 63 V 0.287006 2.020059 64 V 0.305748 2.089271 65 V 0.343174 1.933206 66 V 0.407934 2.417773 67 V 0.412359 1.909467 68 V 0.482749 1.607535 69 V 0.506935 2.121726 70 V 0.526602 1.946581 71 V 0.533441 1.864105 72 V 0.535145 2.535396 73 V 0.560486 2.154737 74 V 0.565114 2.153750 75 V 0.580675 1.929873 76 V 0.598525 2.465618 77 V 0.604602 2.211846 78 V 0.615511 2.525053 79 V 0.636328 2.137442 80 V 0.642305 2.751960 81 V 0.655579 2.567107 82 V 0.685617 2.595823 83 V 0.686640 2.198415 84 V 0.706744 2.310303 85 V 0.731011 2.093132 86 V 0.748786 2.239220 87 V 0.792489 2.422546 88 V 0.804298 2.459359 89 V 0.819104 2.390012 90 V 0.821430 2.793161 91 V 0.840756 2.596887 92 V 0.842269 2.616681 93 V 0.850291 2.702266 94 V 0.852762 2.619237 95 V 0.859700 2.396298 96 V 0.867703 2.727313 97 V 0.885422 2.435920 98 V 0.891021 2.855155 99 V 0.900753 2.620764 100 V 0.915159 2.574162 101 V 0.933418 2.638184 102 V 0.947338 2.709971 103 V 0.952843 2.742781 104 V 0.972260 2.645785 105 V 0.983290 2.472410 106 V 1.016539 2.588659 107 V 1.062695 2.431821 108 V 1.108826 2.953226 109 V 1.115754 2.582352 110 V 1.144438 2.617863 111 V 1.173026 2.460890 112 V 1.190555 2.700813 113 V 1.213633 2.298728 114 V 1.262716 2.375844 115 V 1.282945 2.653345 116 V 1.303466 2.449037 117 V 1.394141 2.855102 118 V 1.394215 2.985962 119 V 1.477815 2.625119 120 V 1.489933 2.640497 121 V 1.509255 2.693404 122 V 1.585266 2.838472 123 V 1.621967 2.816919 124 V 1.643395 2.805867 125 V 1.684675 2.915872 126 V 1.704478 2.920916 127 V 1.708123 3.022690 128 V 1.710678 3.001320 129 V 1.748997 3.081562 130 V 1.752900 3.012493 131 V 1.760154 3.011743 132 V 1.804186 3.120203 133 V 1.827216 3.128808 134 V 1.830280 3.007343 135 V 1.863248 3.133670 136 V 1.867214 3.527594 137 V 1.921759 3.403160 138 V 1.954315 3.383249 139 V 1.962389 3.270904 140 V 1.965742 3.690820 141 V 1.984539 3.642481 142 V 2.026445 3.627620 143 V 2.033261 3.576697 144 V 2.059539 3.697109 145 V 2.061390 3.435823 146 V 2.101078 3.471515 147 V 2.103464 3.448449 148 V 2.134945 3.675830 149 V 2.209501 3.851207 150 V 2.219968 3.608501 151 V 2.227274 3.694849 152 V 2.240335 3.927507 153 V 2.270718 3.666288 154 V 2.290160 3.603509 155 V 2.300580 3.685894 156 V 2.360473 3.794874 157 V 2.393743 3.832699 158 V 2.404690 3.766808 159 V 2.435866 3.868936 160 V 2.438796 3.878559 161 V 2.467916 3.905475 162 V 2.477766 3.932771 163 V 2.542152 4.019500 164 V 2.594053 4.087645 165 V 2.614359 4.249801 166 V 2.657509 4.208844 167 V 2.662811 4.128813 168 V 2.693561 4.168233 169 V 2.695795 4.199924 170 V 2.700824 4.188599 171 V 2.748042 4.371840 172 V 2.775661 4.305603 173 V 2.842094 4.448345 174 V 2.868818 4.656571 175 V 2.891937 4.605550 176 V 2.927162 4.640310 177 V 2.974159 4.520307 178 V 3.134702 5.056409 179 V 4.000387 10.710867 180 V 4.173531 10.586054 181 V 4.180456 10.209975 182 V 4.268619 10.215711 183 V 4.300082 10.339109 184 V 4.429425 10.539908 185 V 4.432001 10.746174 186 V 4.564323 10.571346 187 V 4.566274 10.657425 188 V 4.718980 11.136384 189 V 4.982316 11.915071 Total kinetic energy from orbitals= 4.958013669834D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008719848 -0.008377213 -0.000713476 2 6 -0.008719860 0.008377206 -0.000713533 3 6 -0.001104151 0.001583966 -0.004339270 4 6 0.000472606 -0.003011721 -0.006782405 5 6 0.000472280 0.003011776 -0.006782468 6 6 -0.001104009 -0.001583985 -0.004339152 7 1 0.005080845 0.001270638 -0.003087451 8 1 0.001655487 -0.000828775 0.002906068 9 1 0.000215389 -0.008751339 -0.001305534 10 1 0.000521775 -0.000145922 0.007336243 11 1 0.000521793 0.000145932 0.007336238 12 1 0.000215394 0.008751356 -0.001305648 13 1 0.001655495 0.000828771 0.002906074 14 1 0.005080846 -0.001270637 -0.003087453 15 6 -0.019928057 -0.000000001 -0.023327719 16 6 0.013470008 0.006117393 0.003758509 17 6 0.013470015 -0.006117451 0.003758459 18 1 0.007626872 0.000000001 -0.001474687 19 1 -0.006627002 -0.005495811 0.005073108 20 1 -0.006626994 0.005495814 0.005073102 21 1 -0.001477393 0.000000000 0.008243977 22 8 0.001924254 -0.012139563 0.005433508 23 8 0.001924257 0.012139564 0.005433509 ------------------------------------------------------------------- Cartesian Forces: Max 0.023327719 RMS 0.006494597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014045716 RMS 0.002963161 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01918 0.02698 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04521 0.04908 0.04913 Eigenvalues --- 0.04917 0.05037 0.05515 0.06867 0.07306 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08366 Eigenvalues --- 0.08523 0.08781 0.09459 0.10152 0.10225 Eigenvalues --- 0.11381 0.11861 0.12319 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20520 0.23525 0.24177 Eigenvalues --- 0.25532 0.25749 0.27097 0.27430 0.28074 Eigenvalues --- 0.30086 0.32905 0.32905 0.33027 0.33027 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33798 Eigenvalues --- 0.33887 0.35825 0.36030 0.36215 0.36215 Eigenvalues --- 0.38992 0.39077 0.50958 RFO step: Lambda=-7.58628556D-03 EMin= 3.63827303D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03180644 RMS(Int)= 0.00078742 Iteration 2 RMS(Cart)= 0.00076003 RMS(Int)= 0.00031238 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92239 0.00294 0.00000 0.01438 0.01436 2.93675 R2 2.93749 0.00091 0.00000 0.00469 0.00468 2.94217 R3 2.08710 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R4 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R5 2.93749 0.00091 0.00000 0.00469 0.00468 2.94217 R6 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R7 2.08710 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R8 2.86173 -0.00008 0.00000 -0.00162 -0.00176 2.85997 R9 2.09219 -0.00879 0.00000 -0.02612 -0.02612 2.06607 R10 2.93523 -0.00284 0.00000 -0.01026 -0.01014 2.92509 R11 2.53480 -0.00474 0.00000 -0.01003 -0.01036 2.52444 R12 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R13 2.86173 -0.00008 0.00000 -0.00162 -0.00176 2.85997 R14 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R15 2.09219 -0.00879 0.00000 -0.02612 -0.02612 2.06607 R16 2.93523 -0.00284 0.00000 -0.01026 -0.01014 2.92509 R17 2.07673 -0.00296 0.00000 -0.00857 -0.00857 2.06816 R18 2.07521 -0.00350 0.00000 -0.01011 -0.01011 2.06511 R19 2.72120 -0.01405 0.00000 -0.03421 -0.03407 2.68713 R20 2.72120 -0.01405 0.00000 -0.03421 -0.03407 2.68713 R21 2.94641 -0.00426 0.00000 -0.01704 -0.01686 2.92955 R22 2.09003 -0.00674 0.00000 -0.01996 -0.01996 2.07007 R23 2.72912 -0.00616 0.00000 -0.01567 -0.01572 2.71340 R24 2.09003 -0.00674 0.00000 -0.01996 -0.01996 2.07007 R25 2.72912 -0.00616 0.00000 -0.01567 -0.01572 2.71340 A1 1.91814 -0.00161 0.00000 -0.01083 -0.01084 1.90730 A2 1.92456 0.00122 0.00000 0.01308 0.01302 1.93758 A3 1.93429 0.00068 0.00000 0.00220 0.00209 1.93638 A4 1.90655 0.00021 0.00000 0.00161 0.00167 1.90822 A5 1.92600 -0.00036 0.00000 -0.01053 -0.01058 1.91543 A6 1.85326 -0.00006 0.00000 0.00513 0.00509 1.85835 A7 1.91814 -0.00161 0.00000 -0.01083 -0.01084 1.90730 A8 1.93429 0.00068 0.00000 0.00220 0.00209 1.93638 A9 1.92456 0.00122 0.00000 0.01308 0.01302 1.93758 A10 1.92600 -0.00036 0.00000 -0.01053 -0.01058 1.91543 A11 1.90655 0.00021 0.00000 0.00161 0.00167 1.90822 A12 1.85326 -0.00006 0.00000 0.00513 0.00509 1.85835 A13 1.87227 0.00147 0.00000 0.01384 0.01384 1.88611 A14 1.94958 -0.00170 0.00000 -0.01078 -0.01076 1.93883 A15 1.85047 0.00145 0.00000 0.00676 0.00666 1.85712 A16 1.95859 0.00057 0.00000 0.00288 0.00279 1.96138 A17 1.90149 -0.00121 0.00000 0.00083 0.00090 1.90239 A18 1.92722 -0.00050 0.00000 -0.01247 -0.01254 1.91467 A19 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99518 A20 2.07709 0.00461 0.00000 0.03017 0.03015 2.10724 A21 2.20502 -0.00451 0.00000 -0.02424 -0.02425 2.18076 A22 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99518 A23 2.20502 -0.00451 0.00000 -0.02424 -0.02425 2.18076 A24 2.07709 0.00461 0.00000 0.03017 0.03015 2.10724 A25 1.87227 0.00147 0.00000 0.01384 0.01384 1.88611 A26 1.94958 -0.00170 0.00000 -0.01078 -0.01076 1.93883 A27 1.85047 0.00145 0.00000 0.00676 0.00666 1.85712 A28 1.95859 0.00057 0.00000 0.00288 0.00279 1.96138 A29 1.90149 -0.00121 0.00000 0.00083 0.00090 1.90239 A30 1.92722 -0.00050 0.00000 -0.01247 -0.01254 1.91467 A31 2.02474 -0.00732 0.00000 -0.07029 -0.07027 1.95447 A32 1.91582 0.00083 0.00000 0.00851 0.00825 1.92407 A33 1.91582 0.00083 0.00000 0.00851 0.00825 1.92407 A34 1.87220 0.00109 0.00000 0.01767 0.01699 1.88919 A35 1.87220 0.00109 0.00000 0.01767 0.01699 1.88919 A36 1.85509 0.00450 0.00000 0.02604 0.02571 1.88081 A37 1.91407 0.00015 0.00000 -0.00331 -0.00342 1.91065 A38 1.95555 -0.00292 0.00000 -0.03961 -0.04104 1.91451 A39 1.94936 0.00289 0.00000 0.03644 0.03633 1.98569 A40 1.99403 -0.00024 0.00000 -0.02963 -0.03093 1.96310 A41 1.83177 -0.00146 0.00000 0.00244 0.00220 1.83397 A42 1.81351 0.00194 0.00000 0.04124 0.04202 1.85553 A43 1.91407 0.00015 0.00000 -0.00331 -0.00342 1.91065 A44 1.95555 -0.00292 0.00000 -0.03961 -0.04104 1.91451 A45 1.94936 0.00289 0.00000 0.03644 0.03633 1.98569 A46 1.99403 -0.00024 0.00000 -0.02963 -0.03093 1.96310 A47 1.83177 -0.00146 0.00000 0.00244 0.00220 1.83397 A48 1.81351 0.00194 0.00000 0.04124 0.04202 1.85553 A49 1.89988 -0.00068 0.00000 -0.01039 -0.01016 1.88972 A50 1.89988 -0.00068 0.00000 -0.01039 -0.01016 1.88972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.13346 -0.00110 0.00000 -0.01915 -0.01914 2.11432 D3 -2.10277 0.00000 0.00000 -0.00339 -0.00333 -2.10610 D4 2.10277 0.00000 0.00000 0.00339 0.00333 2.10610 D5 -2.04696 -0.00109 0.00000 -0.01576 -0.01581 -2.06277 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.13346 0.00110 0.00000 0.01916 0.01914 -2.11432 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.04696 0.00109 0.00000 0.01576 0.01581 2.06277 D10 0.95557 0.00018 0.00000 0.00507 0.00512 0.96070 D11 3.10871 0.00081 0.00000 0.01126 0.01113 3.11985 D12 -1.07426 0.00016 0.00000 -0.00575 -0.00597 -1.08023 D13 -1.15804 -0.00045 0.00000 -0.00531 -0.00519 -1.16323 D14 0.99510 0.00019 0.00000 0.00087 0.00082 0.99592 D15 3.09531 -0.00047 0.00000 -0.01613 -0.01628 3.07903 D16 3.09395 -0.00029 0.00000 -0.00643 -0.00626 3.08769 D17 -1.03610 0.00034 0.00000 -0.00025 -0.00025 -1.03635 D18 1.06411 -0.00031 0.00000 -0.01725 -0.01735 1.04677 D19 -0.95557 -0.00018 0.00000 -0.00507 -0.00512 -0.96070 D20 -3.10871 -0.00081 0.00000 -0.01126 -0.01113 -3.11985 D21 1.07426 -0.00016 0.00000 0.00575 0.00597 1.08023 D22 -3.09395 0.00029 0.00000 0.00643 0.00626 -3.08769 D23 1.03610 -0.00034 0.00000 0.00025 0.00025 1.03635 D24 -1.06411 0.00031 0.00000 0.01725 0.01735 -1.04677 D25 1.15804 0.00045 0.00000 0.00531 0.00519 1.16323 D26 -0.99510 -0.00019 0.00000 -0.00087 -0.00082 -0.99592 D27 -3.09531 0.00047 0.00000 0.01613 0.01628 -3.07903 D28 1.00636 0.00104 0.00000 0.00755 0.00760 1.01396 D29 -2.13529 0.00097 0.00000 0.00968 0.00973 -2.12556 D30 -3.12924 0.00029 0.00000 0.00541 0.00548 -3.12375 D31 0.01230 0.00023 0.00000 0.00754 0.00761 0.01991 D32 -0.98951 -0.00081 0.00000 -0.00792 -0.00795 -0.99746 D33 2.15203 -0.00088 0.00000 -0.00579 -0.00583 2.14621 D34 -1.07157 -0.00101 0.00000 -0.01073 -0.01087 -1.08244 D35 1.16199 -0.00345 0.00000 -0.08310 -0.08256 1.07943 D36 -3.09468 -0.00102 0.00000 -0.03321 -0.03345 -3.12813 D37 0.93843 0.00086 0.00000 0.00921 0.00917 0.94760 D38 -3.11120 -0.00158 0.00000 -0.06317 -0.06252 3.10947 D39 -1.08468 0.00085 0.00000 -0.01328 -0.01341 -1.09809 D40 3.09693 0.00043 0.00000 0.00514 0.00503 3.10196 D41 -0.95271 -0.00201 0.00000 -0.06723 -0.06665 -1.01936 D42 1.07381 0.00042 0.00000 -0.01734 -0.01755 1.05627 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14153 -0.00007 0.00000 0.00231 0.00223 -3.13942 D45 -3.14153 0.00007 0.00000 -0.00231 -0.00223 3.13942 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.00636 -0.00104 0.00000 -0.00755 -0.00760 -1.01396 D48 3.12924 -0.00030 0.00000 -0.00541 -0.00548 3.12375 D49 0.98951 0.00081 0.00000 0.00792 0.00795 0.99746 D50 2.13529 -0.00097 0.00000 -0.00968 -0.00973 2.12556 D51 -0.01230 -0.00023 0.00000 -0.00754 -0.00761 -0.01991 D52 -2.15203 0.00088 0.00000 0.00579 0.00583 -2.14621 D53 1.07157 0.00101 0.00000 0.01073 0.01087 1.08244 D54 -1.16199 0.00345 0.00000 0.08310 0.08256 -1.07943 D55 3.09468 0.00102 0.00000 0.03321 0.03345 3.12813 D56 -0.93844 -0.00086 0.00000 -0.00921 -0.00916 -0.94760 D57 3.11120 0.00158 0.00000 0.06317 0.06252 -3.10947 D58 1.08468 -0.00085 0.00000 0.01328 0.01341 1.09809 D59 -3.09693 -0.00043 0.00000 -0.00514 -0.00503 -3.10196 D60 0.95271 0.00201 0.00000 0.06723 0.06665 1.01936 D61 -1.07381 -0.00042 0.00000 0.01734 0.01755 -1.05627 D62 -1.64366 -0.00372 0.00000 -0.04709 -0.04725 -1.69090 D63 2.42561 0.00415 0.00000 0.02310 0.02351 2.44911 D64 0.42717 0.00027 0.00000 -0.01767 -0.01752 0.40965 D65 1.64366 0.00372 0.00000 0.04709 0.04725 1.69090 D66 -2.42561 -0.00415 0.00000 -0.02310 -0.02351 -2.44911 D67 -0.42717 -0.00027 0.00000 0.01767 0.01752 -0.40965 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21200 -0.00400 0.00000 -0.07929 -0.07894 2.13306 D70 -2.09635 -0.00266 0.00000 -0.04270 -0.04257 -2.13892 D71 -2.21200 0.00400 0.00000 0.07929 0.07894 -2.13306 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97484 0.00133 0.00000 0.03658 0.03637 2.01121 D74 2.09635 0.00266 0.00000 0.04270 0.04257 2.13892 D75 -1.97484 -0.00133 0.00000 -0.03658 -0.03637 -2.01121 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81261 0.00156 0.00000 0.03134 0.03145 1.84407 D78 -0.26013 0.00075 0.00000 0.01478 0.01452 -0.24561 D79 -2.35923 0.00078 0.00000 0.02834 0.02910 -2.33012 D80 -1.81261 -0.00156 0.00000 -0.03134 -0.03145 -1.84407 D81 0.26013 -0.00075 0.00000 -0.01478 -0.01452 0.24561 D82 2.35923 -0.00078 0.00000 -0.02835 -0.02910 2.33012 Item Value Threshold Converged? Maximum Force 0.014046 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.175851 0.001800 NO RMS Displacement 0.031846 0.001200 NO Predicted change in Energy=-4.130532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041546 -0.777031 -0.551652 2 6 0 -2.041546 0.777031 -0.551652 3 6 0 -0.729491 1.291108 0.110368 4 6 0 -0.622174 0.667939 1.485368 5 6 0 -0.622174 -0.667939 1.485368 6 6 0 -0.729491 -1.291108 0.110368 7 1 0 -2.903161 -1.169745 -0.001571 8 1 0 -2.119624 1.169499 -1.573956 9 1 0 -0.708642 2.383654 0.145733 10 1 0 -0.554804 1.290352 2.373414 11 1 0 -0.554805 -1.290352 2.373414 12 1 0 -0.708642 -2.383654 0.145734 13 1 0 -2.119624 -1.169499 -1.573956 14 1 0 -2.903161 1.169745 -0.001571 15 6 0 2.343170 0.000000 0.290568 16 6 0 0.435152 0.775125 -0.769024 17 6 0 0.435152 -0.775125 -0.769024 18 1 0 2.200062 0.000000 1.375595 19 1 0 0.349740 1.193929 -1.777631 20 1 0 0.349740 -1.193929 -1.777631 21 1 0 3.401315 0.000000 0.017514 22 8 0 1.734690 1.148660 -0.285908 23 8 0 1.734690 -1.148660 -0.285908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554062 0.000000 3 C 2.537117 1.556932 0.000000 4 C 2.872631 2.485150 1.513433 0.000000 5 C 2.485150 2.872631 2.395831 1.335879 0.000000 6 C 1.556932 2.537116 2.582216 2.395832 1.513434 7 H 1.095077 2.198842 3.285296 3.284961 2.768699 8 H 2.200041 1.097831 2.187283 3.442874 3.870142 9 H 3.500416 2.200959 1.093317 2.178480 3.333815 10 H 3.878206 3.321131 2.269778 1.086537 2.151295 11 H 3.321131 3.878206 3.437416 2.151295 1.086537 12 H 2.200959 3.500416 3.674992 3.333815 2.178480 13 H 1.097831 2.200041 3.289986 3.870142 3.442874 14 H 2.198842 1.095077 2.179932 2.768699 3.284961 15 C 4.531981 4.531981 3.337765 3.266030 3.266030 16 C 2.930951 2.486220 1.547889 2.492330 2.877960 17 C 2.486220 2.930951 2.529633 2.877960 2.492330 18 H 4.723272 4.723272 3.442388 2.902276 2.902276 19 H 3.332560 2.719389 2.176861 3.445061 3.880506 20 H 2.719389 3.332560 3.302225 3.880507 3.445061 21 H 5.527428 5.527428 4.328872 4.334651 4.334651 22 O 4.247218 3.803773 2.499902 2.987192 3.462984 23 O 3.803773 4.247219 3.490227 3.462984 2.987192 6 7 8 9 10 6 C 0.000000 7 H 2.179932 0.000000 8 H 3.289986 2.925473 0.000000 9 H 3.674992 4.179026 2.534241 0.000000 10 H 3.437416 4.148181 4.247941 2.486270 0.000000 11 H 2.269778 3.342136 4.907266 4.299366 2.580703 12 H 1.093317 2.512208 4.192029 4.767309 4.299366 13 H 2.187283 1.756794 2.338999 4.192029 4.907266 14 H 3.285296 2.339490 1.756794 2.512208 3.342137 15 C 3.337765 5.383088 4.976013 3.875092 3.794932 16 C 2.529633 3.939015 2.707458 2.175411 3.334725 17 C 1.547889 3.448049 3.310039 3.481800 3.888589 18 H 3.442388 5.413665 5.359782 3.956630 3.201552 19 H 3.302225 4.395760 2.477870 2.496988 4.249550 20 H 2.176861 3.706257 3.424184 4.197452 4.921486 21 H 4.328872 6.412104 5.863554 4.752893 4.781856 22 O 3.490227 5.192832 4.063895 2.771533 3.511959 23 O 2.499902 4.646606 4.678533 4.316645 4.273471 11 12 13 14 15 11 H 0.000000 12 H 2.486270 0.000000 13 H 4.247940 2.534241 0.000000 14 H 4.148181 4.179026 2.925473 0.000000 15 C 3.794932 3.875092 4.976013 5.383088 0.000000 16 C 3.888589 3.481800 3.310039 3.448049 2.316050 17 C 3.334725 2.175411 2.707458 3.939015 2.316050 18 H 3.201553 3.956630 5.359782 5.413665 1.094423 19 H 4.921486 4.197452 3.424183 3.706257 3.110736 20 H 4.249550 2.496988 2.477870 4.395760 3.110736 21 H 4.781857 4.752893 5.863554 6.412104 1.092808 22 O 4.273471 4.316645 4.678532 4.646606 1.421968 23 O 3.511959 2.771533 4.063894 5.192832 1.421968 16 17 18 19 20 16 C 0.000000 17 C 1.550250 0.000000 18 H 2.883594 2.883594 0.000000 19 H 1.095436 2.213991 3.846035 0.000000 20 H 2.213991 1.095436 3.846035 2.387858 0.000000 21 H 3.165056 3.165056 1.813117 3.736324 3.736324 22 O 1.435872 2.371318 2.072819 2.036019 3.103393 23 O 2.371318 1.435872 2.072819 3.103393 2.036019 21 22 23 21 H 0.000000 22 O 2.046734 0.000000 23 O 2.046734 2.297319 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038860 0.777031 -0.565849 2 6 0 2.038860 -0.777031 -0.565849 3 6 0 0.730662 -1.291108 0.103762 4 6 0 0.631314 -0.667939 1.479360 5 6 0 0.631314 0.667939 1.479361 6 6 0 0.730662 1.291108 0.103762 7 1 0 2.903647 1.169745 -0.020769 8 1 0 2.111013 -1.169499 -1.588589 9 1 0 0.710018 -2.383654 0.139247 10 1 0 0.569091 -1.290352 2.367782 11 1 0 0.569091 1.290351 2.367782 12 1 0 0.710018 2.383654 0.139248 13 1 0 2.111013 1.169499 -1.588589 14 1 0 2.903647 -1.169745 -0.020769 15 6 0 -2.340903 0.000000 0.301762 16 6 0 -0.439056 -0.775125 -0.768867 17 6 0 -0.439056 0.775125 -0.768867 18 1 0 -2.191510 0.000000 1.385941 19 1 0 -0.359490 -1.193929 -1.777952 20 1 0 -0.359490 1.193929 -1.777952 21 1 0 -3.400612 0.000000 0.034844 22 8 0 -1.735773 -1.148660 -0.278230 23 8 0 -1.735773 1.148660 -0.278229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391034 1.1590768 1.0567613 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1547492867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003043 0.000000 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293605 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736824 -0.001050844 -0.000621378 2 6 -0.000736800 0.001050849 -0.000621375 3 6 -0.000130318 0.000434887 0.000886642 4 6 0.000047559 0.003881516 -0.001278286 5 6 0.000047556 -0.003881527 -0.001278310 6 6 -0.000130295 -0.000434883 0.000886704 7 1 0.000687585 0.000217381 0.000186836 8 1 0.000554649 -0.000228700 0.000033655 9 1 -0.000083744 0.000376740 -0.000027121 10 1 0.000088626 -0.001078398 0.000856084 11 1 0.000088645 0.001078392 0.000856089 12 1 -0.000083741 -0.000376739 -0.000027137 13 1 0.000554642 0.000228702 0.000033649 14 1 0.000687587 -0.000217381 0.000186839 15 6 -0.007285526 0.000000001 -0.008431472 16 6 0.005374021 0.002270588 0.001616528 17 6 0.005374006 -0.002270582 0.001616538 18 1 0.002045021 -0.000000001 0.002540600 19 1 -0.001187233 -0.000403203 -0.000782262 20 1 -0.001187238 0.000403201 -0.000782255 21 1 0.002163514 0.000000001 0.002012919 22 8 -0.003075841 -0.005431093 0.001068257 23 8 -0.003075851 0.005431094 0.001068257 ------------------------------------------------------------------- Cartesian Forces: Max 0.008431472 RMS 0.002241881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005061934 RMS 0.000915818 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.13D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3370D-01 Trust test= 1.06D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00625 0.01177 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04572 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07023 Eigenvalues --- 0.07455 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08368 0.08824 0.09281 0.09746 0.10087 Eigenvalues --- 0.11663 0.12081 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20622 0.23422 0.24218 Eigenvalues --- 0.25528 0.25743 0.27031 0.27418 0.28051 Eigenvalues --- 0.30103 0.31979 0.32905 0.32982 0.33027 Eigenvalues --- 0.33188 0.33195 0.33359 0.33381 0.33851 Eigenvalues --- 0.34370 0.34765 0.35884 0.36215 0.36246 Eigenvalues --- 0.38934 0.39026 0.51778 RFO step: Lambda=-5.05782028D-04 EMin= 3.65801646D-03 Quartic linear search produced a step of 0.17100. Iteration 1 RMS(Cart)= 0.00720560 RMS(Int)= 0.00008175 Iteration 2 RMS(Cart)= 0.00005053 RMS(Int)= 0.00006286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93675 0.00115 0.00246 0.00261 0.00507 2.94182 R2 2.94217 -0.00008 0.00080 -0.00104 -0.00024 2.94194 R3 2.06940 -0.00053 -0.00303 0.00004 -0.00299 2.06640 R4 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07347 R5 2.94217 -0.00008 0.00080 -0.00104 -0.00024 2.94194 R6 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07347 R7 2.06940 -0.00053 -0.00303 0.00004 -0.00299 2.06640 R8 2.85997 -0.00047 -0.00030 -0.00168 -0.00201 2.85797 R9 2.06607 0.00037 -0.00447 0.00412 -0.00035 2.06572 R10 2.92509 -0.00013 -0.00173 0.00081 -0.00091 2.92418 R11 2.52444 0.00257 -0.00177 0.00623 0.00440 2.52884 R12 2.05326 0.00009 0.00270 -0.00140 0.00130 2.05456 R13 2.85997 -0.00047 -0.00030 -0.00168 -0.00201 2.85797 R14 2.05326 0.00009 0.00270 -0.00140 0.00130 2.05456 R15 2.06607 0.00037 -0.00447 0.00412 -0.00035 2.06572 R16 2.92509 -0.00013 -0.00173 0.00081 -0.00091 2.92418 R17 2.06816 0.00225 -0.00146 0.00871 0.00724 2.07540 R18 2.06511 0.00159 -0.00173 0.00657 0.00484 2.06995 R19 2.68713 -0.00399 -0.00583 -0.00933 -0.01511 2.67202 R20 2.68713 -0.00399 -0.00583 -0.00933 -0.01511 2.67202 R21 2.92955 0.00009 -0.00288 0.00523 0.00235 2.93189 R22 2.07007 0.00066 -0.00341 0.00446 0.00105 2.07112 R23 2.71340 -0.00506 -0.00269 -0.01313 -0.01583 2.69758 R24 2.07007 0.00066 -0.00341 0.00446 0.00105 2.07112 R25 2.71340 -0.00506 -0.00269 -0.01313 -0.01583 2.69758 A1 1.90730 0.00017 -0.00185 0.00316 0.00130 1.90859 A2 1.93758 -0.00001 0.00223 -0.00110 0.00112 1.93870 A3 1.93638 -0.00003 0.00036 -0.00149 -0.00116 1.93522 A4 1.90822 -0.00025 0.00028 -0.00364 -0.00334 1.90488 A5 1.91543 -0.00019 -0.00181 -0.00204 -0.00385 1.91157 A6 1.85835 0.00031 0.00087 0.00500 0.00586 1.86420 A7 1.90730 0.00017 -0.00185 0.00316 0.00130 1.90859 A8 1.93638 -0.00003 0.00036 -0.00149 -0.00116 1.93522 A9 1.93758 -0.00001 0.00223 -0.00110 0.00112 1.93870 A10 1.91543 -0.00019 -0.00181 -0.00204 -0.00385 1.91157 A11 1.90822 -0.00025 0.00028 -0.00364 -0.00334 1.90488 A12 1.85835 0.00031 0.00087 0.00500 0.00586 1.86420 A13 1.88611 0.00029 0.00237 0.00010 0.00246 1.88857 A14 1.93883 0.00019 -0.00184 0.00177 -0.00007 1.93875 A15 1.85712 -0.00084 0.00114 -0.00786 -0.00674 1.85038 A16 1.96138 -0.00001 0.00048 0.00274 0.00320 1.96458 A17 1.90239 -0.00003 0.00015 -0.00155 -0.00138 1.90101 A18 1.91467 0.00035 -0.00214 0.00410 0.00193 1.91661 A19 1.99518 -0.00003 -0.00101 0.00281 0.00180 1.99698 A20 2.10724 0.00143 0.00516 0.00586 0.01101 2.11826 A21 2.18076 -0.00140 -0.00415 -0.00866 -0.01281 2.16795 A22 1.99518 -0.00003 -0.00101 0.00281 0.00180 1.99698 A23 2.18076 -0.00140 -0.00415 -0.00866 -0.01281 2.16795 A24 2.10724 0.00143 0.00516 0.00586 0.01101 2.11826 A25 1.88611 0.00029 0.00237 0.00010 0.00246 1.88857 A26 1.93883 0.00019 -0.00184 0.00177 -0.00007 1.93875 A27 1.85712 -0.00084 0.00114 -0.00786 -0.00674 1.85038 A28 1.96138 -0.00001 0.00048 0.00274 0.00320 1.96458 A29 1.90239 -0.00003 0.00015 -0.00155 -0.00138 1.90101 A30 1.91467 0.00035 -0.00214 0.00410 0.00193 1.91661 A31 1.95447 -0.00239 -0.01202 -0.01939 -0.03139 1.92308 A32 1.92407 0.00046 0.00141 0.00410 0.00542 1.92949 A33 1.92407 0.00046 0.00141 0.00410 0.00542 1.92949 A34 1.88919 0.00061 0.00291 0.00596 0.00868 1.89788 A35 1.88919 0.00061 0.00291 0.00596 0.00868 1.89788 A36 1.88081 0.00035 0.00440 -0.00001 0.00430 1.88511 A37 1.91065 0.00037 -0.00058 0.00248 0.00188 1.91253 A38 1.91451 -0.00037 -0.00702 0.00023 -0.00706 1.90744 A39 1.98569 0.00004 0.00621 -0.00607 0.00013 1.98583 A40 1.96310 -0.00019 -0.00529 -0.00179 -0.00732 1.95578 A41 1.83397 -0.00064 0.00038 -0.00258 -0.00226 1.83171 A42 1.85553 0.00078 0.00719 0.00753 0.01487 1.87040 A43 1.91065 0.00037 -0.00058 0.00248 0.00188 1.91253 A44 1.91451 -0.00037 -0.00702 0.00023 -0.00707 1.90744 A45 1.98569 0.00004 0.00621 -0.00607 0.00013 1.98583 A46 1.96310 -0.00019 -0.00529 -0.00179 -0.00732 1.95578 A47 1.83397 -0.00064 0.00038 -0.00258 -0.00226 1.83171 A48 1.85553 0.00078 0.00719 0.00753 0.01487 1.87040 A49 1.88972 0.00050 -0.00174 0.00347 0.00178 1.89150 A50 1.88972 0.00050 -0.00174 0.00347 0.00178 1.89150 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11432 -0.00015 -0.00327 -0.00142 -0.00469 2.10963 D3 -2.10610 0.00020 -0.00057 0.00316 0.00260 -2.10350 D4 2.10610 -0.00020 0.00057 -0.00316 -0.00260 2.10350 D5 -2.06277 -0.00035 -0.00270 -0.00458 -0.00729 -2.07006 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.11432 0.00015 0.00327 0.00142 0.00469 -2.10963 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06277 0.00035 0.00270 0.00458 0.00729 2.07006 D10 0.96070 -0.00027 0.00088 -0.00557 -0.00469 0.95600 D11 3.11985 0.00004 0.00190 -0.00092 0.00096 3.12080 D12 -1.08023 0.00006 -0.00102 0.00022 -0.00083 -1.08106 D13 -1.16323 -0.00020 -0.00089 -0.00392 -0.00479 -1.16802 D14 0.99592 0.00011 0.00014 0.00073 0.00086 0.99678 D15 3.07903 0.00012 -0.00278 0.00188 -0.00093 3.07810 D16 3.08769 -0.00032 -0.00107 -0.00669 -0.00774 3.07995 D17 -1.03635 -0.00001 -0.00004 -0.00204 -0.00209 -1.03843 D18 1.04677 0.00001 -0.00297 -0.00090 -0.00388 1.04289 D19 -0.96070 0.00027 -0.00088 0.00557 0.00469 -0.95600 D20 -3.11985 -0.00004 -0.00190 0.00092 -0.00096 -3.12080 D21 1.08023 -0.00006 0.00102 -0.00022 0.00084 1.08106 D22 -3.08769 0.00032 0.00107 0.00670 0.00774 -3.07995 D23 1.03635 0.00001 0.00004 0.00204 0.00209 1.03843 D24 -1.04677 -0.00001 0.00297 0.00090 0.00388 -1.04289 D25 1.16323 0.00020 0.00089 0.00392 0.00479 1.16802 D26 -0.99592 -0.00011 -0.00014 -0.00073 -0.00086 -0.99678 D27 -3.07903 -0.00012 0.00278 -0.00187 0.00093 -3.07810 D28 1.01396 -0.00041 0.00130 -0.00600 -0.00469 1.00927 D29 -2.12556 -0.00043 0.00166 -0.00709 -0.00543 -2.13099 D30 -3.12375 0.00003 0.00094 -0.00189 -0.00094 -3.12469 D31 0.01991 0.00000 0.00130 -0.00299 -0.00167 0.01824 D32 -0.99746 0.00044 -0.00136 0.00403 0.00267 -0.99479 D33 2.14621 0.00042 -0.00100 0.00293 0.00193 2.14814 D34 -1.08244 -0.00007 -0.00186 0.00065 -0.00124 -1.08368 D35 1.07943 -0.00031 -0.01412 0.00022 -0.01380 1.06563 D36 -3.12813 0.00045 -0.00572 0.00600 0.00024 -3.12788 D37 0.94760 -0.00020 0.00157 -0.00416 -0.00260 0.94500 D38 3.10947 -0.00043 -0.01069 -0.00459 -0.01516 3.09430 D39 -1.09809 0.00033 -0.00229 0.00119 -0.00112 -1.09921 D40 3.10196 0.00000 0.00086 0.00090 0.00173 3.10369 D41 -1.01936 -0.00024 -0.01140 0.00046 -0.01083 -1.03019 D42 1.05627 0.00052 -0.00300 0.00624 0.00322 1.05948 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.13942 -0.00003 0.00038 -0.00117 -0.00079 -3.14021 D45 3.13942 0.00003 -0.00038 0.00117 0.00079 3.14021 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.01396 0.00041 -0.00130 0.00600 0.00469 -1.00927 D48 3.12375 -0.00003 -0.00094 0.00189 0.00094 3.12469 D49 0.99746 -0.00044 0.00136 -0.00403 -0.00267 0.99479 D50 2.12556 0.00043 -0.00166 0.00709 0.00543 2.13099 D51 -0.01991 0.00000 -0.00130 0.00299 0.00167 -0.01824 D52 -2.14621 -0.00042 0.00100 -0.00293 -0.00193 -2.14814 D53 1.08244 0.00007 0.00186 -0.00065 0.00124 1.08368 D54 -1.07943 0.00031 0.01412 -0.00022 0.01380 -1.06563 D55 3.12813 -0.00045 0.00572 -0.00600 -0.00024 3.12788 D56 -0.94760 0.00020 -0.00157 0.00416 0.00260 -0.94500 D57 -3.10947 0.00043 0.01069 0.00459 0.01516 -3.09430 D58 1.09809 -0.00033 0.00229 -0.00119 0.00112 1.09921 D59 -3.10196 0.00000 -0.00086 -0.00090 -0.00173 -3.10369 D60 1.01936 0.00024 0.01140 -0.00046 0.01083 1.03019 D61 -1.05627 -0.00052 0.00300 -0.00624 -0.00322 -1.05948 D62 -1.69090 -0.00110 -0.00808 -0.01078 -0.01892 -1.70982 D63 2.44911 0.00118 0.00402 0.00676 0.01090 2.46001 D64 0.40965 -0.00004 -0.00300 -0.00339 -0.00637 0.40328 D65 1.69090 0.00110 0.00808 0.01078 0.01892 1.70982 D66 -2.44911 -0.00118 -0.00402 -0.00676 -0.01090 -2.46001 D67 -0.40965 0.00004 0.00300 0.00339 0.00637 -0.40328 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13306 -0.00034 -0.01350 0.00084 -0.01259 2.12047 D70 -2.13892 0.00012 -0.00728 0.00741 0.00015 -2.13877 D71 -2.13306 0.00034 0.01350 -0.00084 0.01259 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.01121 0.00046 0.00622 0.00657 0.01274 2.02394 D74 2.13892 -0.00012 0.00728 -0.00741 -0.00015 2.13877 D75 -2.01121 -0.00046 -0.00622 -0.00657 -0.01274 -2.02394 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84407 0.00019 0.00538 0.00006 0.00545 1.84952 D78 -0.24561 0.00013 0.00248 0.00213 0.00456 -0.24105 D79 -2.33012 0.00029 0.00498 0.00186 0.00699 -2.32314 D80 -1.84407 -0.00019 -0.00538 -0.00006 -0.00545 -1.84952 D81 0.24561 -0.00013 -0.00248 -0.00213 -0.00456 0.24105 D82 2.33012 -0.00029 -0.00498 -0.00186 -0.00699 2.32314 Item Value Threshold Converged? Maximum Force 0.005062 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029233 0.001800 NO RMS Displacement 0.007219 0.001200 NO Predicted change in Energy=-3.568003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036922 -0.778372 -0.555109 2 6 0 -2.036922 0.778372 -0.555109 3 6 0 -0.729203 1.294313 0.113710 4 6 0 -0.622154 0.669102 1.486634 5 6 0 -0.622154 -0.669102 1.486634 6 6 0 -0.729203 -1.294313 0.113710 7 1 0 -2.898488 -1.171661 -0.008523 8 1 0 -2.104610 1.169442 -1.578050 9 1 0 -0.709446 2.386740 0.147630 10 1 0 -0.553500 1.280440 2.383079 11 1 0 -0.553500 -1.280440 2.383079 12 1 0 -0.709445 -2.386740 0.147631 13 1 0 -2.104610 -1.169442 -1.578050 14 1 0 -2.898488 1.171661 -0.008523 15 6 0 2.334136 0.000000 0.280946 16 6 0 0.433563 0.775745 -0.765800 17 6 0 0.433563 -0.775746 -0.765800 18 1 0 2.212679 0.000000 1.372466 19 1 0 0.334270 1.187338 -1.776703 20 1 0 0.334270 -1.187338 -1.776703 21 1 0 3.397725 0.000000 0.019010 22 8 0 1.726632 1.143990 -0.286099 23 8 0 1.726632 -1.143990 -0.286099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556743 0.000000 3 C 2.540369 1.556806 0.000000 4 C 2.874972 2.486408 1.512371 0.000000 5 C 2.486408 2.874972 2.398203 1.338204 0.000000 6 C 1.556806 2.540369 2.588627 2.398203 1.512371 7 H 1.093493 2.200836 3.286604 3.287187 2.769432 8 H 2.201128 1.097235 2.183893 3.440974 3.869135 9 H 3.503423 2.200656 1.093132 2.179640 3.337472 10 H 3.882292 3.329499 2.276202 1.087226 2.146868 11 H 3.329499 3.882292 3.436606 2.146868 1.087226 12 H 2.200656 3.503423 3.681263 3.337472 2.179640 13 H 1.097235 2.201128 3.289968 3.869135 3.440974 14 H 2.200836 1.093493 2.176185 2.769432 3.287187 15 C 4.517853 4.517853 3.329753 3.262059 3.262059 16 C 2.926255 2.479455 1.547409 2.489853 2.876730 17 C 2.479455 2.926255 2.531937 2.876731 2.489853 18 H 4.730805 4.730806 3.451722 2.914963 2.914963 19 H 3.313437 2.698537 2.171654 3.439867 3.874337 20 H 2.698537 3.313437 3.295942 3.874337 3.439866 21 H 5.520042 5.520042 4.326170 4.331402 4.331402 22 O 4.234641 3.790829 2.492703 2.980754 3.456397 23 O 3.790829 4.234641 3.483719 3.456397 2.980754 6 7 8 9 10 6 C 0.000000 7 H 2.176185 0.000000 8 H 3.289968 2.928211 0.000000 9 H 3.681263 4.180731 2.531062 0.000000 10 H 3.436606 4.151087 4.255444 2.499089 0.000000 11 H 2.276202 3.351203 4.909012 4.297646 2.560880 12 H 1.093132 2.508527 4.191764 4.773480 4.297646 13 H 2.183893 1.758880 2.338883 4.191764 4.909012 14 H 3.286604 2.343323 1.758880 2.508527 3.351202 15 C 3.329753 5.370003 4.952365 3.870102 3.794329 16 C 2.531937 3.932992 2.693895 2.176264 3.338330 17 C 1.547409 3.439881 3.299368 3.484557 3.888139 18 H 3.451722 5.422541 5.358370 3.966808 3.211326 19 H 3.295942 4.375164 2.447023 2.496191 4.254479 20 H 2.171654 3.684756 3.397354 4.191234 4.917504 21 H 4.326170 6.404361 5.847554 4.752044 4.779176 22 O 3.483719 5.179867 4.043291 2.768939 3.513137 23 O 2.492703 4.633524 4.658274 4.311456 4.266307 11 12 13 14 15 11 H 0.000000 12 H 2.499089 0.000000 13 H 4.255444 2.531062 0.000000 14 H 4.151087 4.180731 2.928211 0.000000 15 C 3.794329 3.870102 4.952365 5.370003 0.000000 16 C 3.888139 3.484557 3.299368 3.439881 2.304264 17 C 3.338330 2.176264 2.693895 3.932992 2.304264 18 H 3.211326 3.966808 5.358370 5.422541 1.098257 19 H 4.917504 4.191234 3.397354 3.684756 3.105342 20 H 4.254479 2.496191 2.447023 4.375164 3.105342 21 H 4.779176 4.752044 5.847554 6.404361 1.095369 22 O 4.266307 4.311456 4.658274 4.633524 1.413971 23 O 3.513137 2.768939 4.043291 5.179867 1.413971 16 17 18 19 20 16 C 0.000000 17 C 1.551491 0.000000 18 H 2.887770 2.887770 0.000000 19 H 1.095990 2.210313 3.854278 0.000000 20 H 2.210313 1.095990 3.854278 2.374676 0.000000 21 H 3.162904 3.162904 1.798937 3.744210 3.744210 22 O 1.427496 2.363795 2.072629 2.040208 3.097687 23 O 2.363795 1.427496 2.072629 3.097687 2.040208 21 22 23 21 H 0.000000 22 O 2.048013 0.000000 23 O 2.048013 2.287980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032677 0.778372 -0.569259 2 6 0 2.032677 -0.778372 -0.569259 3 6 0 0.728879 -1.294313 0.107174 4 6 0 0.629837 -0.669102 1.480698 5 6 0 0.629837 0.669102 1.480698 6 6 0 0.728879 1.294313 0.107174 7 1 0 2.897414 1.171661 -0.027706 8 1 0 2.094399 -1.169442 -1.592577 9 1 0 0.709320 -2.386740 0.141209 10 1 0 0.566411 -1.280440 2.377528 11 1 0 0.566411 1.280440 2.377528 12 1 0 0.709320 2.386740 0.141209 13 1 0 2.094399 1.169442 -1.592577 14 1 0 2.897414 -1.171661 -0.027706 15 6 0 -2.333432 0.000000 0.292267 16 6 0 -0.438995 -0.775746 -0.765542 17 6 0 -0.438995 0.775746 -0.765542 18 1 0 -2.205614 0.000000 1.383061 19 1 0 -0.345598 -1.187338 -1.777007 20 1 0 -0.345598 1.187338 -1.777007 21 1 0 -3.398531 0.000000 0.036538 22 8 0 -1.729245 -1.143990 -0.278310 23 8 0 -1.729245 1.143990 -0.278310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387771 1.1642124 1.0614631 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1334296748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670048 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023803 0.000310921 -0.000025531 2 6 0.000023806 -0.000310922 -0.000025518 3 6 -0.000298843 -0.000622510 0.000758068 4 6 -0.000155346 0.001022837 -0.000226130 5 6 -0.000155379 -0.001022840 -0.000226128 6 6 -0.000298833 0.000622513 0.000758074 7 1 -0.000459089 0.000083038 0.000174800 8 1 -0.000016594 -0.000056722 -0.000164985 9 1 0.000010401 0.000482180 0.000034294 10 1 0.000027068 -0.000409063 -0.000181014 11 1 0.000027068 0.000409066 -0.000181014 12 1 0.000010400 -0.000482182 0.000034293 13 1 -0.000016593 0.000056719 -0.000164983 14 1 -0.000459092 -0.000083037 0.000174797 15 6 0.000286592 0.000000000 -0.000765982 16 6 0.001284832 0.001191054 0.000398260 17 6 0.001284829 -0.001191050 0.000398254 18 1 0.000105857 0.000000001 0.000752230 19 1 0.000096121 0.000150315 -0.000570537 20 1 0.000096123 -0.000150315 -0.000570539 21 1 0.000708770 -0.000000001 -0.000113887 22 8 -0.001062953 -0.000987213 -0.000133410 23 8 -0.001062949 0.000987210 -0.000133411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284832 RMS 0.000526752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845078 RMS 0.000254985 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5800D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01267 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06947 Eigenvalues --- 0.07462 0.07569 0.07740 0.07809 0.08308 Eigenvalues --- 0.08388 0.08822 0.09079 0.09861 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20517 0.23397 0.24226 Eigenvalues --- 0.25538 0.25598 0.27291 0.27644 0.28066 Eigenvalues --- 0.30087 0.32581 0.32905 0.33027 0.33101 Eigenvalues --- 0.33185 0.33195 0.33358 0.33381 0.33851 Eigenvalues --- 0.34073 0.35508 0.35878 0.36215 0.36484 Eigenvalues --- 0.37844 0.39038 0.51528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22231631D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07182 -0.07182 Iteration 1 RMS(Cart)= 0.00579583 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94182 -0.00027 0.00036 -0.00130 -0.00094 2.94088 R2 2.94194 0.00045 -0.00002 0.00164 0.00163 2.94357 R3 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R4 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R5 2.94194 0.00045 -0.00002 0.00164 0.00163 2.94357 R6 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R7 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R8 2.85797 -0.00049 -0.00014 -0.00169 -0.00184 2.85613 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.92418 0.00085 -0.00007 0.00329 0.00323 2.92741 R11 2.52884 0.00034 0.00032 0.00050 0.00081 2.52965 R12 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R13 2.85797 -0.00049 -0.00014 -0.00169 -0.00184 2.85613 R14 2.05456 -0.00038 0.00009 -0.00093 -0.00083 2.05373 R15 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R16 2.92418 0.00085 -0.00007 0.00329 0.00323 2.92741 R17 2.07540 0.00074 0.00052 0.00218 0.00270 2.07810 R18 2.06995 0.00071 0.00035 0.00209 0.00244 2.07239 R19 2.67202 -0.00005 -0.00109 -0.00044 -0.00153 2.67049 R20 2.67202 -0.00005 -0.00109 -0.00044 -0.00153 2.67049 R21 2.93189 0.00063 0.00017 0.00268 0.00284 2.93474 R22 2.07112 0.00057 0.00008 0.00160 0.00168 2.07280 R23 2.69758 -0.00070 -0.00114 -0.00202 -0.00315 2.69442 R24 2.07112 0.00057 0.00008 0.00160 0.00168 2.07280 R25 2.69758 -0.00070 -0.00114 -0.00202 -0.00315 2.69442 A1 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A2 1.93870 -0.00022 0.00008 -0.00195 -0.00187 1.93683 A3 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93420 A4 1.90488 0.00016 -0.00024 0.00207 0.00183 1.90671 A5 1.91157 0.00001 -0.00028 0.00044 0.00016 1.91173 A6 1.86420 0.00004 0.00042 0.00051 0.00093 1.86513 A7 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A8 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93420 A9 1.93870 -0.00022 0.00008 -0.00195 -0.00187 1.93683 A10 1.91157 0.00001 -0.00028 0.00044 0.00016 1.91173 A11 1.90488 0.00016 -0.00024 0.00207 0.00183 1.90671 A12 1.86420 0.00004 0.00042 0.00051 0.00093 1.86513 A13 1.88857 -0.00017 0.00018 -0.00057 -0.00039 1.88817 A14 1.93875 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A15 1.85038 0.00011 -0.00048 0.00115 0.00067 1.85105 A16 1.96458 0.00001 0.00023 -0.00035 -0.00012 1.96445 A17 1.90101 0.00010 -0.00010 0.00042 0.00033 1.90133 A18 1.91661 -0.00010 0.00014 -0.00036 -0.00022 1.91639 A19 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A20 2.11826 0.00021 0.00079 0.00183 0.00262 2.12088 A21 2.16795 -0.00028 -0.00092 -0.00192 -0.00285 2.16511 A22 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A23 2.16795 -0.00028 -0.00092 -0.00192 -0.00285 2.16511 A24 2.11826 0.00021 0.00079 0.00183 0.00262 2.12088 A25 1.88857 -0.00017 0.00018 -0.00057 -0.00039 1.88817 A26 1.93875 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A27 1.85038 0.00011 -0.00048 0.00115 0.00067 1.85105 A28 1.96458 0.00001 0.00023 -0.00035 -0.00012 1.96445 A29 1.90101 0.00010 -0.00010 0.00042 0.00033 1.90133 A30 1.91661 -0.00010 0.00014 -0.00036 -0.00022 1.91639 A31 1.92308 -0.00013 -0.00225 -0.00170 -0.00395 1.91913 A32 1.92949 0.00011 0.00039 0.00002 0.00041 1.92991 A33 1.92949 0.00011 0.00039 0.00002 0.00041 1.92991 A34 1.89788 0.00028 0.00062 0.00146 0.00208 1.89996 A35 1.89788 0.00028 0.00062 0.00146 0.00208 1.89996 A36 1.88511 -0.00064 0.00031 -0.00118 -0.00091 1.88420 A37 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A38 1.90744 0.00001 -0.00051 0.00027 -0.00025 1.90719 A39 1.98583 0.00044 0.00001 0.00320 0.00322 1.98904 A40 1.95578 0.00007 -0.00053 -0.00086 -0.00138 1.95440 A41 1.83171 -0.00026 -0.00016 -0.00081 -0.00098 1.83073 A42 1.87040 -0.00010 0.00107 -0.00086 0.00021 1.87061 A43 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A44 1.90744 0.00001 -0.00051 0.00027 -0.00025 1.90719 A45 1.98583 0.00044 0.00001 0.00320 0.00322 1.98904 A46 1.95578 0.00007 -0.00053 -0.00086 -0.00138 1.95440 A47 1.83171 -0.00026 -0.00016 -0.00081 -0.00098 1.83073 A48 1.87040 -0.00010 0.00107 -0.00086 0.00021 1.87061 A49 1.89150 0.00064 0.00013 0.00449 0.00458 1.89609 A50 1.89150 0.00064 0.00013 0.00449 0.00458 1.89609 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10963 0.00002 -0.00034 -0.00008 -0.00042 2.10921 D3 -2.10350 -0.00009 0.00019 -0.00132 -0.00113 -2.10463 D4 2.10350 0.00009 -0.00019 0.00132 0.00113 2.10463 D5 -2.07006 0.00011 -0.00052 0.00123 0.00071 -2.06935 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.10963 -0.00002 0.00034 0.00008 0.00042 -2.10921 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.07006 -0.00011 0.00052 -0.00123 -0.00071 2.06935 D10 0.95600 -0.00001 -0.00034 0.00029 -0.00005 0.95595 D11 3.12080 -0.00008 0.00007 -0.00068 -0.00061 3.12019 D12 -1.08106 -0.00010 -0.00006 -0.00052 -0.00058 -1.08164 D13 -1.16802 0.00012 -0.00034 0.00141 0.00107 -1.16695 D14 0.99678 0.00006 0.00006 0.00045 0.00051 0.99729 D15 3.07810 0.00004 -0.00007 0.00061 0.00054 3.07864 D16 3.07995 -0.00001 -0.00056 -0.00063 -0.00119 3.07877 D17 -1.03843 -0.00008 -0.00015 -0.00159 -0.00174 -1.04017 D18 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D19 -0.95600 0.00001 0.00034 -0.00029 0.00005 -0.95595 D20 -3.12080 0.00008 -0.00007 0.00068 0.00061 -3.12019 D21 1.08106 0.00010 0.00006 0.00052 0.00058 1.08164 D22 -3.07995 0.00001 0.00056 0.00063 0.00119 -3.07877 D23 1.03843 0.00008 0.00015 0.00159 0.00174 1.04017 D24 -1.04289 0.00010 0.00028 0.00143 0.00171 -1.04118 D25 1.16802 -0.00012 0.00034 -0.00141 -0.00107 1.16695 D26 -0.99678 -0.00006 -0.00006 -0.00045 -0.00051 -0.99729 D27 -3.07810 -0.00004 0.00007 -0.00061 -0.00054 -3.07864 D28 1.00927 0.00001 -0.00034 0.00041 0.00007 1.00934 D29 -2.13099 0.00002 -0.00039 -0.00094 -0.00133 -2.13232 D30 -3.12469 -0.00003 -0.00007 -0.00048 -0.00054 -3.12523 D31 0.01824 -0.00002 -0.00012 -0.00182 -0.00194 0.01629 D32 -0.99479 -0.00008 0.00019 -0.00087 -0.00067 -0.99547 D33 2.14814 -0.00007 0.00014 -0.00221 -0.00207 2.14606 D34 -1.08368 0.00004 -0.00009 0.00010 0.00001 -1.08367 D35 1.06563 0.00003 -0.00099 -0.00142 -0.00241 1.06322 D36 -3.12788 0.00020 0.00002 -0.00023 -0.00021 -3.12809 D37 0.94500 -0.00005 -0.00019 0.00025 0.00006 0.94506 D38 3.09430 -0.00007 -0.00109 -0.00127 -0.00236 3.09194 D39 -1.09921 0.00011 -0.00008 -0.00008 -0.00016 -1.09936 D40 3.10369 -0.00004 0.00012 -0.00015 -0.00002 3.10366 D41 -1.03019 -0.00005 -0.00078 -0.00166 -0.00244 -1.03263 D42 1.05948 0.00012 0.00023 -0.00048 -0.00024 1.05924 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14021 0.00001 -0.00006 -0.00139 -0.00145 3.14153 D45 3.14021 -0.00001 0.00006 0.00139 0.00145 -3.14152 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.00927 -0.00001 0.00034 -0.00041 -0.00007 -1.00934 D48 3.12469 0.00003 0.00007 0.00048 0.00054 3.12523 D49 0.99479 0.00008 -0.00019 0.00087 0.00067 0.99547 D50 2.13099 -0.00002 0.00039 0.00094 0.00133 2.13232 D51 -0.01824 0.00002 0.00012 0.00182 0.00194 -0.01629 D52 -2.14814 0.00007 -0.00014 0.00221 0.00207 -2.14606 D53 1.08368 -0.00004 0.00009 -0.00010 -0.00001 1.08367 D54 -1.06563 -0.00003 0.00099 0.00142 0.00241 -1.06322 D55 3.12788 -0.00020 -0.00002 0.00023 0.00021 3.12809 D56 -0.94500 0.00005 0.00019 -0.00025 -0.00006 -0.94506 D57 -3.09430 0.00007 0.00109 0.00127 0.00236 -3.09194 D58 1.09921 -0.00011 0.00008 0.00008 0.00016 1.09936 D59 -3.10369 0.00004 -0.00012 0.00015 0.00002 -3.10366 D60 1.03019 0.00005 0.00078 0.00166 0.00244 1.03263 D61 -1.05948 -0.00012 -0.00023 0.00048 0.00024 -1.05924 D62 -1.70982 -0.00008 -0.00136 -0.01253 -0.01389 -1.72371 D63 2.46001 -0.00016 0.00078 -0.01138 -0.01060 2.44942 D64 0.40328 -0.00029 -0.00046 -0.01325 -0.01371 0.38958 D65 1.70982 0.00008 0.00136 0.01253 0.01389 1.72371 D66 -2.46001 0.00016 -0.00078 0.01138 0.01060 -2.44942 D67 -0.40328 0.00029 0.00046 0.01325 0.01371 -0.38958 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12047 -0.00005 -0.00090 -0.00090 -0.00180 2.11867 D70 -2.13877 -0.00028 0.00001 -0.00281 -0.00280 -2.14157 D71 -2.12047 0.00005 0.00090 0.00090 0.00180 -2.11867 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02394 -0.00023 0.00091 -0.00192 -0.00100 2.02294 D74 2.13877 0.00028 -0.00001 0.00281 0.00280 2.14157 D75 -2.02394 0.00023 -0.00091 0.00192 0.00100 -2.02294 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84952 -0.00004 0.00039 0.00756 0.00796 1.85748 D78 -0.24105 0.00008 0.00033 0.00749 0.00783 -0.23323 D79 -2.32314 0.00017 0.00050 0.00930 0.00981 -2.31333 D80 -1.84952 0.00004 -0.00039 -0.00756 -0.00796 -1.85748 D81 0.24105 -0.00008 -0.00033 -0.00749 -0.00783 0.23323 D82 2.32314 -0.00017 -0.00050 -0.00930 -0.00981 2.31333 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045737 0.001800 NO RMS Displacement 0.005795 0.001200 NO Predicted change in Energy=-3.112444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038527 -0.778124 -0.556453 2 6 0 -2.038527 0.778124 -0.556453 3 6 0 -0.731696 1.294432 0.115818 4 6 0 -0.628407 0.669316 1.488001 5 6 0 -0.628407 -0.669316 1.488001 6 6 0 -0.731696 -1.294432 0.115818 7 1 0 -2.903006 -1.169681 -0.012248 8 1 0 -2.103397 1.168187 -1.580100 9 1 0 -0.712533 2.387503 0.150234 10 1 0 -0.560758 1.277847 2.385897 11 1 0 -0.560758 -1.277847 2.385897 12 1 0 -0.712533 -2.387503 0.150234 13 1 0 -2.103397 -1.168187 -1.580100 14 1 0 -2.903006 1.169681 -0.012248 15 6 0 2.342561 0.000000 0.275816 16 6 0 0.435097 0.776498 -0.761738 17 6 0 0.435097 -0.776498 -0.761738 18 1 0 2.236882 0.000000 1.370411 19 1 0 0.336612 1.187019 -1.774117 20 1 0 0.336612 -1.187019 -1.774117 21 1 0 3.404559 0.000000 0.002278 22 8 0 1.727027 1.142960 -0.282566 23 8 0 1.727027 -1.142960 -0.282565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556248 0.000000 3 C 2.540717 1.557668 0.000000 4 C 2.874598 2.485974 1.511398 0.000000 5 C 2.485974 2.874598 2.397887 1.338632 0.000000 6 C 1.557668 2.540717 2.588863 2.397887 1.511398 7 H 1.093983 2.199415 3.286767 3.287318 2.770363 8 H 2.200043 1.097366 2.184866 3.440598 3.868496 9 H 3.504121 2.201764 1.093781 2.179189 3.337790 10 H 3.881783 3.330307 2.276566 1.086786 2.145282 11 H 3.330307 3.881783 3.434981 2.145282 1.086786 12 H 2.201764 3.504121 3.682145 3.337790 2.179189 13 H 1.097366 2.200043 3.289710 3.868496 3.440598 14 H 2.199415 1.093983 2.178658 2.770363 3.287317 15 C 4.526817 4.526817 3.339492 3.277808 3.277808 16 C 2.928790 2.482128 1.549117 2.490753 2.877976 17 C 2.482128 2.928790 2.533823 2.877976 2.490753 18 H 4.753673 4.753673 3.473041 2.944774 2.944774 19 H 3.314480 2.700219 2.173631 3.441030 3.875391 20 H 2.700219 3.314480 3.297079 3.875391 3.441030 21 H 5.526738 5.526739 4.335556 4.349732 4.349732 22 O 4.236151 3.793088 2.495390 2.984512 3.459381 23 O 3.793088 4.236151 3.484954 3.459381 2.984512 6 7 8 9 10 6 C 0.000000 7 H 2.178658 0.000000 8 H 3.289710 2.926288 0.000000 9 H 3.682145 4.180685 2.532842 0.000000 10 H 3.434981 4.150616 4.256864 2.500512 0.000000 11 H 2.276566 3.353941 4.908355 4.296046 2.555693 12 H 1.093781 2.511506 4.191836 4.775006 4.296046 13 H 2.184866 1.759983 2.336374 4.191836 4.908355 14 H 3.286767 2.339361 1.759983 2.511506 3.353941 15 C 3.339492 5.382110 4.957381 3.879374 3.809802 16 C 2.533823 3.936024 2.695754 2.178092 3.339264 17 C 1.549118 3.443728 3.300829 3.487069 3.888401 18 H 3.473041 5.449619 5.376635 3.985982 3.238965 19 H 3.297079 4.376453 2.447782 2.498998 4.256669 20 H 2.173631 3.687764 3.396804 4.192975 4.917982 21 H 4.335556 6.415118 5.848603 4.761566 4.799819 22 O 3.484954 5.182527 4.044302 2.772662 3.517505 23 O 2.495390 4.637994 4.658019 4.313112 4.267898 11 12 13 14 15 11 H 0.000000 12 H 2.500512 0.000000 13 H 4.256864 2.532842 0.000000 14 H 4.150616 4.180685 2.926288 0.000000 15 C 3.809802 3.879374 4.957381 5.382110 0.000000 16 C 3.888401 3.487069 3.300829 3.443728 2.306054 17 C 3.339264 2.178092 2.695754 3.936024 2.306054 18 H 3.238965 3.985982 5.376635 5.449619 1.099685 19 H 4.917982 4.192975 3.396804 3.687764 3.104041 20 H 4.256669 2.498998 2.447782 4.376453 3.104041 21 H 4.799819 4.761566 5.848603 6.415118 1.096660 22 O 4.267898 4.313112 4.658019 4.637994 1.413163 23 O 3.517506 2.772662 4.044302 5.182527 1.413163 16 17 18 19 20 16 C 0.000000 17 C 1.552996 0.000000 18 H 2.897488 2.897488 0.000000 19 H 1.096877 2.211337 3.861101 0.000000 20 H 2.211337 1.096877 3.861101 2.374038 0.000000 21 H 3.162969 3.162969 1.798682 3.738568 3.738568 22 O 1.425827 2.362839 2.073317 2.039589 3.096253 23 O 2.362839 1.425827 2.073317 3.096253 2.039589 21 22 23 21 H 0.000000 22 O 2.049782 0.000000 23 O 2.049782 2.285920 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033307 0.778124 -0.573310 2 6 0 2.033307 -0.778124 -0.573310 3 6 0 0.730972 -1.294432 0.107629 4 6 0 0.636803 -0.669316 1.480468 5 6 0 0.636803 0.669316 1.480468 6 6 0 0.730972 1.294432 0.107629 7 1 0 2.901383 1.169681 -0.034861 8 1 0 2.091374 -1.168187 -1.597366 9 1 0 0.712038 -2.387503 0.142171 10 1 0 0.575122 -1.277847 2.378794 11 1 0 0.575122 1.277847 2.378794 12 1 0 0.712039 2.387503 0.142171 13 1 0 2.091374 1.168187 -1.597366 14 1 0 2.901383 -1.169681 -0.034861 15 6 0 -2.342154 0.000000 0.288051 16 6 0 -0.441626 -0.776498 -0.762154 17 6 0 -0.441626 0.776498 -0.762154 18 1 0 -2.229205 0.000000 1.381919 19 1 0 -0.349870 -1.187019 -1.775166 20 1 0 -0.349870 1.187019 -1.775166 21 1 0 -3.405946 0.000000 0.021575 22 8 0 -1.730344 -1.142960 -0.274408 23 8 0 -1.730344 1.142960 -0.274408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401058 1.1611981 1.0588879 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8116256308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000675 0.000000 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700815 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252789 0.000136124 -0.000057150 2 6 0.000252794 -0.000136123 -0.000057148 3 6 -0.000095269 0.000002429 0.000343452 4 6 0.000131237 0.000141197 -0.000073776 5 6 0.000131261 -0.000141199 -0.000073778 6 6 -0.000095274 -0.000002429 0.000343450 7 1 -0.000019253 -0.000070582 0.000044281 8 1 -0.000038728 0.000046735 -0.000024551 9 1 -0.000004486 0.000091041 -0.000029280 10 1 -0.000002820 -0.000024332 -0.000076959 11 1 -0.000002820 0.000024333 -0.000076959 12 1 -0.000004485 -0.000091041 -0.000029277 13 1 -0.000038728 -0.000046734 -0.000024550 14 1 -0.000019251 0.000070582 0.000044281 15 6 0.000234025 0.000000000 0.000269487 16 6 0.000250200 0.000265003 -0.000244583 17 6 0.000250197 -0.000265003 -0.000244583 18 1 -0.000108211 -0.000000001 0.000057274 19 1 0.000016885 0.000034832 -0.000066413 20 1 0.000016883 -0.000034833 -0.000066412 21 1 -0.000063133 0.000000000 -0.000274686 22 8 -0.000521906 0.000203867 0.000158939 23 8 -0.000521905 -0.000203866 0.000158942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521906 RMS 0.000164300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388554 RMS 0.000089002 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.08D-05 DEPred=-3.11D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2630D-01 Trust test= 9.89D-01 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01043 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03039 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05547 0.06534 0.06855 Eigenvalues --- 0.07464 0.07565 0.07737 0.07812 0.08236 Eigenvalues --- 0.08375 0.08838 0.09667 0.10131 0.10193 Eigenvalues --- 0.11744 0.12147 0.12400 0.15074 0.16000 Eigenvalues --- 0.16866 0.18519 0.21780 0.23601 0.24235 Eigenvalues --- 0.25353 0.25539 0.27285 0.28068 0.28754 Eigenvalues --- 0.29836 0.32507 0.32905 0.33027 0.33099 Eigenvalues --- 0.33194 0.33195 0.33349 0.33381 0.33774 Eigenvalues --- 0.33931 0.34912 0.35898 0.36215 0.36251 Eigenvalues --- 0.37280 0.39066 0.51363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.04228887D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98337 0.03619 -0.01956 Iteration 1 RMS(Cart)= 0.00127470 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94088 0.00007 0.00011 -0.00035 -0.00023 2.94065 R2 2.94357 -0.00012 -0.00003 -0.00026 -0.00029 2.94328 R3 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R4 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R5 2.94357 -0.00012 -0.00003 -0.00026 -0.00029 2.94328 R6 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R7 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06757 R8 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R9 2.06695 0.00009 -0.00003 0.00035 0.00033 2.06727 R10 2.92741 -0.00010 -0.00007 0.00027 0.00020 2.92761 R11 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R12 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R13 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R14 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R15 2.06695 0.00009 -0.00003 0.00035 0.00033 2.06727 R16 2.92741 -0.00010 -0.00007 0.00027 0.00020 2.92761 R17 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R18 2.07239 0.00001 0.00005 0.00025 0.00030 2.07269 R19 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67065 R20 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67065 R21 2.93474 0.00026 0.00000 0.00178 0.00178 2.93652 R22 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R24 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 A1 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A2 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A3 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A4 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A5 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A6 1.86513 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A7 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A8 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A9 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A10 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A11 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A12 1.86513 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A13 1.88817 0.00005 0.00005 0.00071 0.00076 1.88893 A14 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A15 1.85105 -0.00005 -0.00014 -0.00005 -0.00020 1.85085 A16 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A17 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A18 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A19 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A20 2.12088 -0.00004 0.00017 0.00004 0.00021 2.12109 A21 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16467 A22 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A23 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16467 A24 2.12088 -0.00004 0.00017 0.00004 0.00021 2.12109 A25 1.88817 0.00005 0.00005 0.00071 0.00076 1.88893 A26 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A27 1.85105 -0.00005 -0.00014 -0.00005 -0.00020 1.85085 A28 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A29 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A30 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A31 1.91913 0.00019 -0.00055 0.00142 0.00087 1.92000 A32 1.92991 -0.00005 0.00010 -0.00012 -0.00002 1.92988 A33 1.92991 -0.00005 0.00010 -0.00012 -0.00002 1.92988 A34 1.89996 -0.00010 0.00014 -0.00089 -0.00075 1.89921 A35 1.89996 -0.00010 0.00014 -0.00089 -0.00075 1.89921 A36 1.88420 0.00010 0.00010 0.00056 0.00065 1.88485 A37 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91152 A38 1.90719 0.00010 -0.00013 0.00093 0.00080 1.90799 A39 1.98904 -0.00024 -0.00005 -0.00204 -0.00209 1.98695 A40 1.95440 -0.00002 -0.00012 0.00062 0.00050 1.95490 A41 1.83073 0.00009 -0.00003 0.00007 0.00004 1.83077 A42 1.87061 0.00007 0.00029 0.00064 0.00092 1.87153 A43 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91152 A44 1.90719 0.00010 -0.00013 0.00093 0.00080 1.90799 A45 1.98904 -0.00024 -0.00005 -0.00204 -0.00209 1.98695 A46 1.95440 -0.00002 -0.00012 0.00062 0.00050 1.95490 A47 1.83073 0.00009 -0.00003 0.00007 0.00004 1.83077 A48 1.87061 0.00007 0.00029 0.00064 0.00092 1.87153 A49 1.89609 -0.00013 -0.00004 0.00093 0.00088 1.89697 A50 1.89609 -0.00013 -0.00004 0.00093 0.00088 1.89697 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10921 0.00004 -0.00008 0.00057 0.00048 2.10969 D3 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D4 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D5 -2.06935 -0.00001 -0.00015 0.00027 0.00011 -2.06924 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.10921 -0.00004 0.00008 -0.00057 -0.00048 -2.10969 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06935 0.00001 0.00015 -0.00027 -0.00011 2.06924 D10 0.95595 -0.00009 -0.00009 -0.00085 -0.00094 0.95502 D11 3.12019 -0.00002 0.00003 -0.00003 0.00000 3.12019 D12 -1.08164 -0.00002 -0.00001 -0.00020 -0.00021 -1.08185 D13 -1.16695 -0.00008 -0.00011 -0.00066 -0.00077 -1.16772 D14 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D15 3.07864 0.00000 -0.00003 -0.00001 -0.00004 3.07860 D16 3.07877 -0.00003 -0.00013 -0.00031 -0.00044 3.07833 D17 -1.04017 0.00004 -0.00001 0.00051 0.00050 -1.03968 D18 1.04118 0.00004 -0.00005 0.00034 0.00029 1.04147 D19 -0.95595 0.00009 0.00009 0.00085 0.00094 -0.95502 D20 -3.12019 0.00002 -0.00003 0.00003 0.00000 -3.12019 D21 1.08164 0.00002 0.00001 0.00020 0.00021 1.08185 D22 -3.07877 0.00003 0.00013 0.00031 0.00044 -3.07833 D23 1.04017 -0.00004 0.00001 -0.00051 -0.00050 1.03968 D24 -1.04118 -0.00004 0.00005 -0.00034 -0.00029 -1.04147 D25 1.16695 0.00008 0.00011 0.00066 0.00077 1.16772 D26 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D27 -3.07864 0.00000 0.00003 0.00001 0.00004 -3.07860 D28 1.00934 -0.00010 -0.00009 -0.00093 -0.00102 1.00832 D29 -2.13232 -0.00006 -0.00008 -0.00092 -0.00100 -2.13332 D30 -3.12523 -0.00002 -0.00001 -0.00026 -0.00027 -3.12551 D31 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D32 -0.99547 -0.00003 0.00006 -0.00081 -0.00074 -0.99621 D33 2.14606 0.00000 0.00007 -0.00080 -0.00073 2.14534 D34 -1.08367 0.00001 -0.00002 0.00010 0.00007 -1.08360 D35 1.06322 0.00004 -0.00023 0.00132 0.00109 1.06431 D36 -3.12809 0.00005 0.00001 0.00145 0.00146 -3.12663 D37 0.94506 0.00001 -0.00005 0.00049 0.00044 0.94549 D38 3.09194 0.00004 -0.00026 0.00171 0.00145 3.09340 D39 -1.09936 0.00005 -0.00002 0.00184 0.00182 -1.09754 D40 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D41 -1.03263 0.00003 -0.00017 0.00143 0.00126 -1.03138 D42 1.05924 0.00004 0.00007 0.00156 0.00163 1.06087 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14153 0.00004 0.00001 0.00001 0.00002 3.14154 D45 -3.14152 -0.00004 -0.00001 -0.00001 -0.00002 -3.14154 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.00934 0.00010 0.00009 0.00093 0.00102 -1.00832 D48 3.12523 0.00002 0.00001 0.00026 0.00027 3.12551 D49 0.99547 0.00003 -0.00006 0.00081 0.00075 0.99621 D50 2.13232 0.00006 0.00008 0.00092 0.00100 2.13332 D51 -0.01629 -0.00002 0.00000 0.00025 0.00025 -0.01604 D52 -2.14606 0.00000 -0.00007 0.00080 0.00073 -2.14534 D53 1.08367 -0.00001 0.00002 -0.00010 -0.00007 1.08360 D54 -1.06322 -0.00004 0.00023 -0.00132 -0.00109 -1.06431 D55 3.12809 -0.00005 -0.00001 -0.00145 -0.00146 3.12663 D56 -0.94506 -0.00001 0.00005 -0.00049 -0.00044 -0.94549 D57 -3.09194 -0.00004 0.00026 -0.00171 -0.00145 -3.09340 D58 1.09936 -0.00005 0.00002 -0.00184 -0.00182 1.09754 D59 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D60 1.03263 -0.00003 0.00017 -0.00143 -0.00126 1.03138 D61 -1.05924 -0.00004 -0.00007 -0.00156 -0.00163 -1.06087 D62 -1.72371 -0.00002 -0.00014 -0.00575 -0.00588 -1.72959 D63 2.44942 -0.00016 0.00039 -0.00685 -0.00646 2.44296 D64 0.38958 -0.00005 0.00010 -0.00562 -0.00552 0.38406 D65 1.72371 0.00002 0.00014 0.00575 0.00588 1.72959 D66 -2.44942 0.00016 -0.00039 0.00685 0.00646 -2.44296 D67 -0.38958 0.00005 -0.00010 0.00562 0.00552 -0.38406 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11867 0.00011 -0.00022 0.00143 0.00121 2.11988 D70 -2.14157 0.00023 0.00005 0.00252 0.00257 -2.13900 D71 -2.11867 -0.00011 0.00022 -0.00143 -0.00121 -2.11988 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02294 0.00013 0.00027 0.00110 0.00136 2.02430 D74 2.14157 -0.00023 -0.00005 -0.00252 -0.00257 2.13900 D75 -2.02294 -0.00013 -0.00027 -0.00110 -0.00136 -2.02430 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85748 -0.00004 -0.00003 0.00195 0.00192 1.85940 D78 -0.23323 0.00004 -0.00004 0.00334 0.00330 -0.22993 D79 -2.31333 -0.00002 -0.00003 0.00229 0.00226 -2.31106 D80 -1.85748 0.00004 0.00003 -0.00195 -0.00192 -1.85940 D81 0.23323 -0.00004 0.00004 -0.00334 -0.00330 0.22993 D82 2.31333 0.00002 0.00003 -0.00229 -0.00226 2.31106 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005972 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-5.105647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038538 -0.778063 -0.556837 2 6 0 -2.038538 0.778063 -0.556837 3 6 0 -0.732147 1.294667 0.115707 4 6 0 -0.627497 0.669385 1.487332 5 6 0 -0.627497 -0.669385 1.487332 6 6 0 -0.732147 -1.294667 0.115707 7 1 0 -2.903104 -1.169605 -0.012498 8 1 0 -2.103591 1.168354 -1.580455 9 1 0 -0.713233 2.387918 0.150011 10 1 0 -0.558941 1.277447 2.385309 11 1 0 -0.558941 -1.277447 2.385309 12 1 0 -0.713233 -2.387918 0.150011 13 1 0 -2.103591 -1.168355 -1.580455 14 1 0 -2.903104 1.169605 -0.012498 15 6 0 2.341735 0.000000 0.276931 16 6 0 0.434889 0.776970 -0.761855 17 6 0 0.434889 -0.776970 -0.761855 18 1 0 2.239448 0.000000 1.372120 19 1 0 0.337730 1.188068 -1.774333 20 1 0 0.337730 -1.188068 -1.774333 21 1 0 3.402789 0.000000 -0.000882 22 8 0 1.724859 1.143296 -0.279486 23 8 0 1.724859 -1.143296 -0.279486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556126 0.000000 3 C 2.540705 1.557515 0.000000 4 C 2.874851 2.486257 1.511054 0.000000 5 C 2.486257 2.874851 2.397875 1.338770 0.000000 6 C 1.557515 2.540705 2.589333 2.397875 1.511054 7 H 1.094113 2.199361 3.286659 3.287821 2.770939 8 H 2.200129 1.097431 2.184898 3.440806 3.868780 9 H 3.504212 2.201749 1.093953 2.179251 3.338096 10 H 3.882081 3.330888 2.276267 1.086647 2.145045 11 H 3.330888 3.882081 3.434656 2.145045 1.086647 12 H 2.201749 3.504212 3.682793 3.338096 2.179251 13 H 1.097431 2.200129 3.290030 3.868780 3.440806 14 H 2.199361 1.094113 2.178333 2.770939 3.287821 15 C 4.526295 4.526295 3.339297 3.275590 3.275590 16 C 2.928822 2.481909 1.549225 2.489795 2.877403 17 C 2.481909 2.928822 2.534515 2.877403 2.489795 18 H 4.756829 4.756829 3.476365 2.946307 2.946307 19 H 3.315814 2.701305 2.174454 3.440807 3.875597 20 H 2.701305 3.315814 3.298615 3.875597 3.440807 21 H 5.524718 5.524718 4.334449 4.348110 4.348110 22 O 4.234584 3.791237 2.493184 2.979902 3.455581 23 O 3.791237 4.234584 3.483779 3.455581 2.979902 6 7 8 9 10 6 C 0.000000 7 H 2.178333 0.000000 8 H 3.290030 2.926391 0.000000 9 H 3.682793 4.180660 2.532774 0.000000 10 H 3.434656 4.151222 4.257362 2.500702 0.000000 11 H 2.276267 3.355028 4.908684 4.295960 2.554895 12 H 1.093953 2.511222 4.192217 4.775836 4.295960 13 H 2.184898 1.760032 2.336709 4.192217 4.908684 14 H 3.286659 2.339210 1.760032 2.511222 3.355028 15 C 3.339297 5.381458 4.957405 3.879574 3.806712 16 C 2.534515 3.936100 2.695768 2.178264 3.338086 17 C 1.549225 3.443529 3.301253 3.488008 3.887540 18 H 3.476365 5.452613 5.380032 3.989239 3.238736 19 H 3.298615 4.377864 2.449087 2.499452 4.256128 20 H 2.174454 3.688822 3.398583 4.194675 4.917866 21 H 4.334449 6.413454 5.846394 4.760941 4.798029 22 O 3.483779 5.180622 4.043535 2.770892 3.512104 23 O 2.493184 4.635733 4.657604 4.312567 4.263435 11 12 13 14 15 11 H 0.000000 12 H 2.500702 0.000000 13 H 4.257362 2.532774 0.000000 14 H 4.151222 4.180660 2.926391 0.000000 15 C 3.806712 3.879574 4.957405 5.381458 0.000000 16 C 3.887540 3.488008 3.301253 3.443529 2.306257 17 C 3.338086 2.178264 2.695768 3.936100 2.306257 18 H 3.238736 3.989239 5.380032 5.452613 1.099955 19 H 4.917866 4.194675 3.398583 3.688822 3.104066 20 H 4.256128 2.499452 2.449087 4.377864 3.104066 21 H 4.798029 4.760941 5.846394 6.413454 1.096820 22 O 4.263435 4.312567 4.657604 4.635733 1.413246 23 O 3.512104 2.770892 4.043535 5.180622 1.413246 16 17 18 19 20 16 C 0.000000 17 C 1.553940 0.000000 18 H 2.900683 2.900683 0.000000 19 H 1.097066 2.212674 3.863703 0.000000 20 H 2.212674 1.097066 3.863703 2.376137 0.000000 21 H 3.160885 3.160885 1.799582 3.735133 3.735133 22 O 1.425096 2.363075 2.073579 2.039779 3.097411 23 O 2.363075 1.425096 2.073579 3.097411 2.039779 21 22 23 21 H 0.000000 22 O 2.049438 0.000000 23 O 2.049438 2.286593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033596 0.778063 -0.571734 2 6 0 2.033596 -0.778063 -0.571734 3 6 0 0.730901 -1.294667 0.107941 4 6 0 0.633751 -0.669385 1.480118 5 6 0 0.633751 0.669385 1.480118 6 6 0 0.730901 1.294667 0.107941 7 1 0 2.901126 1.169605 -0.032130 8 1 0 2.093053 -1.168355 -1.595693 9 1 0 0.712175 -2.387918 0.142348 10 1 0 0.570106 -1.277447 2.378456 11 1 0 0.570106 1.277447 2.378456 12 1 0 0.712175 2.387918 0.142348 13 1 0 2.093053 1.168355 -1.595693 14 1 0 2.901126 -1.169605 -0.032130 15 6 0 -2.342053 0.000000 0.285967 16 6 0 -0.440914 -0.776970 -0.763227 17 6 0 -0.440914 0.776970 -0.763227 18 1 0 -2.233781 0.000000 1.380580 19 1 0 -0.349292 -1.188068 -1.776222 20 1 0 -0.349292 1.188068 -1.776222 21 1 0 -3.404610 0.000000 0.013958 22 8 0 -1.728228 -1.143296 -0.273814 23 8 0 -1.728228 1.143296 -0.273814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400898 1.1621956 1.0594367 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9014955702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000435 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707220 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061135 0.000033653 0.000040568 2 6 0.000061135 -0.000033653 0.000040568 3 6 -0.000077417 0.000026724 -0.000000544 4 6 0.000024882 -0.000096179 0.000004583 5 6 0.000024881 0.000096179 0.000004583 6 6 -0.000077417 -0.000026724 -0.000000547 7 1 0.000006920 -0.000023467 -0.000016449 8 1 -0.000010325 0.000025751 0.000014093 9 1 0.000004484 -0.000022212 -0.000017151 10 1 0.000011926 0.000045046 -0.000012212 11 1 0.000011925 -0.000045046 -0.000012212 12 1 0.000004484 0.000022212 -0.000017151 13 1 -0.000010325 -0.000025751 0.000014093 14 1 0.000006919 0.000023467 -0.000016449 15 6 0.000416260 0.000000000 0.000188355 16 6 -0.000025492 -0.000053707 -0.000169651 17 6 -0.000025491 0.000053708 -0.000169650 18 1 -0.000073965 0.000000000 -0.000135441 19 1 0.000002304 -0.000042791 0.000022169 20 1 0.000002304 0.000042791 0.000022170 21 1 -0.000082948 0.000000000 -0.000080183 22 8 -0.000128091 0.000132963 0.000148229 23 8 -0.000128090 -0.000132963 0.000148229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416260 RMS 0.000083704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134150 RMS 0.000032839 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.41D-06 DEPred=-5.11D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5366D-02 Trust test= 1.25D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00721 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02957 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05014 0.05465 0.06535 0.06679 Eigenvalues --- 0.07452 0.07566 0.07740 0.07886 0.08383 Eigenvalues --- 0.08483 0.08781 0.09215 0.10140 0.10336 Eigenvalues --- 0.11746 0.12151 0.12549 0.15302 0.16000 Eigenvalues --- 0.16853 0.18523 0.21872 0.23916 0.24232 Eigenvalues --- 0.25539 0.25943 0.27243 0.28069 0.28827 Eigenvalues --- 0.29997 0.32705 0.32905 0.33027 0.33094 Eigenvalues --- 0.33195 0.33203 0.33363 0.33381 0.33879 Eigenvalues --- 0.34487 0.35564 0.35910 0.36215 0.37164 Eigenvalues --- 0.39077 0.39487 0.52170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.49432092D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40099 -0.36083 -0.06364 0.02347 Iteration 1 RMS(Cart)= 0.00122509 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94065 0.00001 -0.00025 0.00006 -0.00019 2.94046 R2 2.94328 -0.00007 -0.00004 -0.00032 -0.00037 2.94291 R3 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R4 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R5 2.94328 -0.00007 -0.00004 -0.00032 -0.00037 2.94291 R6 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R7 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R8 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.92761 -0.00001 0.00023 -0.00004 0.00019 2.92780 R11 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R12 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R13 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R14 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R15 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R16 2.92761 -0.00001 0.00023 -0.00004 0.00019 2.92780 R17 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 R18 2.07269 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R19 2.67065 0.00013 0.00036 0.00008 0.00044 2.67108 R20 2.67065 0.00013 0.00036 0.00008 0.00044 2.67108 R21 2.93652 -0.00006 0.00077 -0.00058 0.00020 2.93672 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R24 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R25 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 A1 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A2 1.93677 0.00002 -0.00013 0.00028 0.00016 1.93693 A3 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A4 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A5 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A6 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A7 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A8 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A9 1.93677 0.00002 -0.00013 0.00028 0.00016 1.93693 A10 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A11 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A12 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A13 1.88893 0.00001 0.00023 0.00015 0.00038 1.88932 A14 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A15 1.85085 0.00002 0.00011 0.00017 0.00027 1.85113 A16 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A17 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A18 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A19 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A20 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A21 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A22 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A23 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A24 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A25 1.88893 0.00001 0.00023 0.00015 0.00038 1.88932 A26 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A27 1.85085 0.00002 0.00011 0.00017 0.00027 1.85113 A28 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A29 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A30 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A31 1.92000 0.00009 0.00093 0.00018 0.00110 1.92111 A32 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A34 1.89921 0.00002 -0.00042 0.00048 0.00006 1.89927 A35 1.89921 0.00002 -0.00042 0.00048 0.00006 1.89927 A36 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A37 1.91152 0.00000 -0.00015 0.00008 -0.00008 1.91144 A38 1.90799 0.00003 0.00048 0.00003 0.00051 1.90850 A39 1.98695 -0.00007 -0.00071 -0.00048 -0.00120 1.98575 A40 1.95490 -0.00002 0.00032 -0.00039 -0.00007 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87216 A43 1.91152 0.00000 -0.00015 0.00008 -0.00008 1.91144 A44 1.90799 0.00003 0.00048 0.00003 0.00051 1.90850 A45 1.98695 -0.00007 -0.00071 -0.00048 -0.00120 1.98575 A46 1.95490 -0.00002 0.00032 -0.00039 -0.00007 1.95482 A47 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A48 1.87153 0.00003 0.00003 0.00059 0.00062 1.87216 A49 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 A50 1.89697 0.00001 0.00050 0.00059 0.00108 1.89805 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10969 0.00000 0.00029 -0.00022 0.00007 2.10976 D3 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D4 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D5 -2.06924 0.00000 0.00025 -0.00015 0.00010 -2.06914 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.10969 0.00000 -0.00029 0.00022 -0.00007 -2.10976 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06924 0.00000 -0.00025 0.00015 -0.00010 2.06914 D10 0.95502 -0.00001 -0.00027 -0.00003 -0.00030 0.95471 D11 3.12019 0.00001 -0.00005 0.00023 0.00019 3.12038 D12 -1.08185 0.00001 -0.00009 0.00018 0.00009 -1.08175 D13 -1.16772 -0.00002 -0.00015 -0.00033 -0.00048 -1.16820 D14 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D15 3.07860 0.00000 0.00003 -0.00011 -0.00008 3.07852 D16 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D17 -1.03968 0.00002 0.00018 0.00028 0.00046 -1.03922 D18 1.04147 0.00002 0.00014 0.00022 0.00036 1.04183 D19 -0.95502 0.00001 0.00027 0.00003 0.00030 -0.95471 D20 -3.12019 -0.00001 0.00005 -0.00023 -0.00019 -3.12038 D21 1.08185 -0.00001 0.00009 -0.00018 -0.00009 1.08175 D22 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D23 1.03968 -0.00002 -0.00018 -0.00028 -0.00046 1.03922 D24 -1.04147 -0.00002 -0.00014 -0.00022 -0.00036 -1.04183 D25 1.16772 0.00002 0.00015 0.00033 0.00048 1.16820 D26 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D27 -3.07860 0.00000 -0.00003 0.00011 0.00008 -3.07852 D28 1.00832 -0.00001 -0.00030 -0.00007 -0.00037 1.00795 D29 -2.13332 -0.00001 -0.00033 -0.00064 -0.00096 -2.13429 D30 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D31 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D32 -0.99621 -0.00002 -0.00039 -0.00018 -0.00057 -0.99678 D33 2.14534 -0.00002 -0.00042 -0.00075 -0.00117 2.14417 D34 -1.08360 0.00001 0.00006 0.00013 0.00019 -1.08341 D35 1.06431 0.00000 0.00067 -0.00029 0.00038 1.06469 D36 -3.12663 0.00001 0.00057 0.00017 0.00075 -3.12588 D37 0.94549 0.00002 0.00024 0.00023 0.00047 0.94596 D38 3.09340 0.00001 0.00084 -0.00018 0.00066 3.09406 D39 -1.09754 0.00002 0.00075 0.00028 0.00103 -1.09651 D40 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D41 -1.03138 0.00000 0.00066 -0.00029 0.00037 -1.03101 D42 1.06087 0.00000 0.00057 0.00017 0.00073 1.06161 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D45 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.00832 0.00001 0.00030 0.00007 0.00037 -1.00795 D48 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12551 D49 0.99621 0.00002 0.00039 0.00018 0.00057 0.99678 D50 2.13332 0.00001 0.00033 0.00064 0.00096 2.13429 D51 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D52 -2.14534 0.00002 0.00042 0.00075 0.00117 -2.14417 D53 1.08360 -0.00001 -0.00006 -0.00013 -0.00019 1.08341 D54 -1.06431 0.00000 -0.00067 0.00029 -0.00038 -1.06469 D55 3.12663 -0.00001 -0.00057 -0.00017 -0.00075 3.12588 D56 -0.94549 -0.00002 -0.00024 -0.00023 -0.00047 -0.94596 D57 -3.09340 -0.00001 -0.00084 0.00018 -0.00066 -3.09406 D58 1.09754 -0.00002 -0.00075 -0.00028 -0.00103 1.09651 D59 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D60 1.03138 0.00000 -0.00066 0.00029 -0.00037 1.03101 D61 -1.06087 0.00000 -0.00057 -0.00017 -0.00073 -1.06161 D62 -1.72959 0.00003 -0.00247 -0.00259 -0.00506 -1.73465 D63 2.44296 -0.00007 -0.00327 -0.00274 -0.00602 2.43694 D64 0.38406 -0.00007 -0.00261 -0.00363 -0.00624 0.37782 D65 1.72959 -0.00003 0.00247 0.00259 0.00506 1.73465 D66 -2.44296 0.00007 0.00327 0.00274 0.00602 -2.43694 D67 -0.38406 0.00007 0.00261 0.00363 0.00624 -0.37782 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11988 0.00002 0.00071 -0.00017 0.00054 2.12042 D70 -2.13900 0.00006 0.00092 0.00044 0.00136 -2.13764 D71 -2.11988 -0.00002 -0.00071 0.00017 -0.00054 -2.12042 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02430 0.00004 0.00021 0.00061 0.00081 2.02512 D74 2.13900 -0.00006 -0.00092 -0.00044 -0.00136 2.13764 D75 -2.02430 -0.00004 -0.00021 -0.00061 -0.00081 -2.02512 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85940 0.00002 0.00096 0.00204 0.00300 1.86241 D78 -0.22993 0.00003 0.00153 0.00211 0.00364 -0.22629 D79 -2.31106 0.00003 0.00114 0.00219 0.00333 -2.30774 D80 -1.85940 -0.00002 -0.00096 -0.00204 -0.00300 -1.86241 D81 0.22993 -0.00003 -0.00153 -0.00211 -0.00364 0.22629 D82 2.31106 -0.00003 -0.00114 -0.00219 -0.00333 2.30774 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008331 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-1.543356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038910 -0.778012 -0.557150 2 6 0 -2.038910 0.778012 -0.557150 3 6 0 -0.732879 1.294644 0.115624 4 6 0 -0.627831 0.669399 1.487120 5 6 0 -0.627831 -0.669399 1.487120 6 6 0 -0.732879 -1.294644 0.115625 7 1 0 -2.903612 -1.169729 -0.013069 8 1 0 -2.103771 1.168552 -1.580704 9 1 0 -0.713980 2.387935 0.149716 10 1 0 -0.558469 1.277599 2.384912 11 1 0 -0.558469 -1.277599 2.384912 12 1 0 -0.713980 -2.387935 0.149716 13 1 0 -2.103771 -1.168552 -1.580704 14 1 0 -2.903612 1.169729 -0.013069 15 6 0 2.342877 0.000000 0.277209 16 6 0 0.434768 0.777023 -0.761350 17 6 0 0.434768 -0.777023 -0.761350 18 1 0 2.243857 0.000000 1.372569 19 1 0 0.338734 1.188054 -1.773979 20 1 0 0.338734 -1.188054 -1.773979 21 1 0 3.402773 0.000000 -0.004924 22 8 0 1.723609 1.143571 -0.276567 23 8 0 1.723609 -1.143571 -0.276567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556024 0.000000 3 C 2.540521 1.557322 0.000000 4 C 2.874923 2.486359 1.510948 0.000000 5 C 2.486359 2.874923 2.397811 1.338798 0.000000 6 C 1.557322 2.540521 2.589287 2.397811 1.510948 7 H 1.094155 2.199416 3.286606 3.288181 2.771295 8 H 2.200223 1.097448 2.184668 3.440798 3.868851 9 H 3.504044 2.201579 1.093986 2.179320 3.338168 10 H 3.882392 3.331219 2.276043 1.086622 2.145144 11 H 3.331219 3.882392 3.434606 2.145144 1.086622 12 H 2.201579 3.504044 3.682785 3.338168 2.179320 13 H 1.097448 2.200223 3.290016 3.868851 3.440798 14 H 2.199416 1.094155 2.178129 2.771295 3.288181 15 C 4.527860 4.527860 3.341031 3.276749 3.276749 16 C 2.928978 2.482092 1.549327 2.489239 2.876955 17 C 2.482092 2.928978 2.534618 2.876955 2.489239 18 H 4.761430 4.761430 3.480944 2.950900 2.950900 19 H 3.316516 2.702221 2.174929 3.440641 3.875454 20 H 2.702221 3.316516 3.298900 3.875454 3.440641 21 H 5.524688 5.524688 4.335234 4.349720 4.349720 22 O 4.234119 3.790635 2.492183 2.977365 3.453509 23 O 3.790635 4.234119 3.483252 3.453509 2.977365 6 7 8 9 10 6 C 0.000000 7 H 2.178129 0.000000 8 H 3.290016 2.926566 0.000000 9 H 3.682785 4.180666 2.532344 0.000000 10 H 3.434606 4.152038 4.257459 2.500626 0.000000 11 H 2.276043 3.355836 4.908943 4.296094 2.555198 12 H 1.093986 2.510978 4.192192 4.775870 4.296094 13 H 2.184668 1.759894 2.337104 4.192192 4.908943 14 H 3.286606 2.339459 1.759894 2.510978 3.355836 15 C 3.341031 5.383138 4.958834 3.881090 3.806899 16 C 2.534618 3.936311 2.696074 2.178233 3.337073 17 C 1.549327 3.443678 3.301633 3.488069 3.886766 18 H 3.480944 5.457536 5.384162 3.993295 3.241933 19 H 3.298900 4.378670 2.450217 2.499704 4.255510 20 H 2.174929 3.689708 3.399526 4.194819 4.917396 21 H 4.335234 6.413956 5.845565 4.761702 4.799481 22 O 3.483252 5.179958 4.043543 2.769838 3.508463 23 O 2.492183 4.634792 4.657846 4.312203 4.260683 11 12 13 14 15 11 H 0.000000 12 H 2.500626 0.000000 13 H 4.257459 2.532344 0.000000 14 H 4.152038 4.180666 2.926566 0.000000 15 C 3.806899 3.881090 4.958834 5.383138 0.000000 16 C 3.886766 3.488069 3.301633 3.443678 2.307217 17 C 3.337073 2.178233 2.696074 3.936311 2.307217 18 H 3.241933 3.993295 5.384162 5.457536 1.099827 19 H 4.917396 4.194819 3.399526 3.689708 3.104099 20 H 4.255510 2.499704 2.450217 4.378670 3.104099 21 H 4.799481 4.761702 5.845565 6.413956 1.096804 22 O 4.260683 4.312203 4.657846 4.634792 1.413476 23 O 3.508463 2.769838 4.043543 5.179958 1.413476 16 17 18 19 20 16 C 0.000000 17 C 1.554046 0.000000 18 H 2.903477 2.903477 0.000000 19 H 1.097081 2.212729 3.865453 0.000000 20 H 2.212729 1.097081 3.865453 2.376108 0.000000 21 H 3.159906 3.159906 1.800159 3.732207 3.732207 22 O 1.424951 2.363220 2.073177 2.040123 3.097838 23 O 2.363220 1.424951 2.073177 3.097838 2.040123 21 22 23 21 H 0.000000 22 O 2.049668 0.000000 23 O 2.049668 2.287143 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034088 0.778012 -0.570923 2 6 0 2.034088 -0.778012 -0.570923 3 6 0 0.731211 -1.294644 0.107939 4 6 0 0.632563 -0.669399 1.479909 5 6 0 0.632563 0.669399 1.479909 6 6 0 0.731211 1.294644 0.107939 7 1 0 2.901319 1.169729 -0.030882 8 1 0 2.094172 -1.168552 -1.594768 9 1 0 0.712471 -2.387935 0.142118 10 1 0 0.567392 -1.277599 2.378015 11 1 0 0.567392 1.277599 2.378015 12 1 0 0.712471 2.387935 0.142118 13 1 0 2.094172 1.168552 -1.594768 14 1 0 2.901319 -1.169729 -0.030882 15 6 0 -2.343758 0.000000 0.283874 16 6 0 -0.440516 -0.777023 -0.763577 17 6 0 -0.440516 0.777023 -0.763577 18 1 0 -2.239628 0.000000 1.378760 19 1 0 -0.349208 -1.188054 -1.776643 20 1 0 -0.349208 1.188054 -1.776643 21 1 0 -3.404960 0.000000 0.006691 22 8 0 -1.727082 -1.143571 -0.272785 23 8 0 -1.727082 1.143571 -0.272785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404761 1.1623299 1.0593481 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9090555857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000240 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709199 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019574 -0.000026494 0.000028326 2 6 -0.000019574 0.000026494 0.000028326 3 6 -0.000010518 0.000040928 -0.000102242 4 6 0.000014292 -0.000122754 0.000037290 5 6 0.000014292 0.000122755 0.000037290 6 6 -0.000010519 -0.000040928 -0.000102243 7 1 0.000014765 0.000007334 -0.000019202 8 1 -0.000003097 -0.000002532 0.000007309 9 1 0.000002930 -0.000043329 0.000004102 10 1 0.000004166 0.000033846 0.000013851 11 1 0.000004166 -0.000033846 0.000013850 12 1 0.000002930 0.000043329 0.000004102 13 1 -0.000003097 0.000002532 0.000007309 14 1 0.000014765 -0.000007334 -0.000019201 15 6 -0.000023427 0.000000000 -0.000003605 16 6 -0.000046484 -0.000167525 -0.000032522 17 6 -0.000046482 0.000167524 -0.000032522 18 1 0.000026419 0.000000000 -0.000056852 19 1 -0.000001332 -0.000024914 0.000025787 20 1 -0.000001333 0.000024914 0.000025787 21 1 -0.000044281 0.000000000 -0.000007583 22 8 0.000065498 0.000092227 0.000071321 23 8 0.000065498 -0.000092225 0.000071322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167525 RMS 0.000050638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111548 RMS 0.000021332 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.98D-06 DEPred=-1.54D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1979D-02 Trust test= 1.28D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03039 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05012 0.05511 0.06535 0.06876 Eigenvalues --- 0.07487 0.07567 0.07741 0.07920 0.08388 Eigenvalues --- 0.08449 0.08793 0.09269 0.10145 0.10562 Eigenvalues --- 0.11747 0.12149 0.12693 0.15077 0.16000 Eigenvalues --- 0.16846 0.18526 0.21795 0.24114 0.24231 Eigenvalues --- 0.25539 0.25933 0.27383 0.28069 0.28655 Eigenvalues --- 0.30314 0.32832 0.32905 0.33027 0.33162 Eigenvalues --- 0.33195 0.33213 0.33381 0.33386 0.33905 Eigenvalues --- 0.34222 0.35744 0.35923 0.36215 0.37066 Eigenvalues --- 0.39089 0.39612 0.52361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57175582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35210 -0.40875 0.04403 0.01275 -0.00013 Iteration 1 RMS(Cart)= 0.00072476 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R2 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R3 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R4 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R5 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R6 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R7 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R8 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R11 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R12 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R13 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07821 R18 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93672 -0.00011 -0.00007 -0.00039 -0.00046 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69277 0.00007 0.00002 0.00002 0.00004 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69277 0.00007 0.00002 0.00002 0.00004 2.69280 A1 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A2 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A3 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A4 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A5 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A6 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A7 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A8 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A9 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A10 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A11 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A12 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A13 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A14 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A15 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A16 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A17 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A18 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A19 1.99743 -0.00001 -0.00001 -0.00006 -0.00007 1.99736 A20 2.12092 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A21 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A22 1.99743 -0.00001 -0.00001 -0.00006 -0.00007 1.99736 A23 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A24 2.12092 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A25 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A26 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A27 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A28 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A29 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A32 1.92916 0.00000 -0.00026 0.00016 -0.00010 1.92907 A33 1.92916 0.00000 -0.00026 0.00016 -0.00010 1.92907 A34 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A40 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87216 0.00000 0.00017 -0.00003 0.00013 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A46 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A47 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A48 1.87216 0.00000 0.00017 -0.00003 0.00013 1.87229 A49 1.89805 -0.00004 0.00027 -0.00014 0.00013 1.89818 A50 1.89805 -0.00004 0.00027 -0.00014 0.00013 1.89818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D3 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D4 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D5 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D10 0.95471 0.00001 -0.00005 0.00005 -0.00001 0.95471 D11 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D12 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D13 -1.16820 0.00000 -0.00014 0.00006 -0.00008 -1.16828 D14 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D15 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D16 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07827 D17 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D18 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D19 -0.95471 -0.00001 0.00005 -0.00005 0.00001 -0.95471 D20 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D21 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D22 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07827 D23 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D24 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D25 1.16820 0.00000 0.00014 -0.00006 0.00008 1.16828 D26 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D27 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D28 1.00795 0.00001 -0.00007 0.00004 -0.00004 1.00791 D29 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13454 D30 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D31 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D32 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D33 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D34 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D35 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D36 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D37 0.94596 0.00002 0.00014 0.00015 0.00029 0.94626 D38 3.09406 0.00001 0.00018 0.00006 0.00024 3.09430 D39 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D40 3.10408 0.00000 0.00005 -0.00007 -0.00002 3.10406 D41 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D42 1.06161 -0.00002 0.00017 -0.00028 -0.00011 1.06150 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D45 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14072 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.00795 -0.00001 0.00007 -0.00004 0.00004 -1.00791 D48 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D49 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D50 2.13429 -0.00001 0.00027 -0.00002 0.00025 2.13454 D51 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D52 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14369 D53 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D54 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D55 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D56 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D57 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D58 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D59 -3.10408 0.00000 -0.00005 0.00007 0.00002 -3.10406 D60 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D61 -1.06161 0.00002 -0.00017 0.00028 0.00011 -1.06150 D62 -1.73465 -0.00002 -0.00127 -0.00185 -0.00313 -1.73778 D63 2.43694 -0.00001 -0.00162 -0.00146 -0.00308 2.43387 D64 0.37782 -0.00001 -0.00171 -0.00127 -0.00298 0.37484 D65 1.73465 0.00002 0.00127 0.00185 0.00313 1.73778 D66 -2.43694 0.00001 0.00162 0.00146 0.00308 -2.43387 D67 -0.37782 0.00001 0.00171 0.00127 0.00298 -0.37484 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13764 0.00001 0.00037 -0.00003 0.00034 -2.13731 D71 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02512 0.00001 0.00022 0.00003 0.00026 2.02537 D74 2.13764 -0.00001 -0.00037 0.00003 -0.00034 2.13731 D75 -2.02512 -0.00001 -0.00022 -0.00003 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86241 0.00002 0.00085 0.00091 0.00176 1.86417 D78 -0.22629 0.00001 0.00100 0.00080 0.00179 -0.22450 D79 -2.30774 0.00001 0.00092 0.00081 0.00173 -2.30601 D80 -1.86241 -0.00002 -0.00085 -0.00091 -0.00176 -1.86417 D81 0.22629 -0.00001 -0.00100 -0.00080 -0.00179 0.22450 D82 2.30774 -0.00001 -0.00092 -0.00081 -0.00173 2.30601 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005588 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.135701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039154 -0.777990 -0.557360 2 6 0 -2.039154 0.777989 -0.557360 3 6 0 -0.733237 1.294555 0.115564 4 6 0 -0.628147 0.669374 1.487166 5 6 0 -0.628146 -0.669374 1.487166 6 6 0 -0.733237 -1.294555 0.115564 7 1 0 -2.903956 -1.169736 -0.013495 8 1 0 -2.103877 1.168528 -1.580924 9 1 0 -0.714274 2.387803 0.149628 10 1 0 -0.558575 1.277763 2.384847 11 1 0 -0.558575 -1.277763 2.384847 12 1 0 -0.714274 -2.387803 0.149628 13 1 0 -2.103877 -1.168528 -1.580924 14 1 0 -2.903956 1.169736 -0.013495 15 6 0 2.343421 0.000000 0.277148 16 6 0 0.434776 0.776902 -0.760891 17 6 0 0.434776 -0.776902 -0.760891 18 1 0 2.246814 0.000000 1.372640 19 1 0 0.339264 1.187804 -1.773595 20 1 0 0.339264 -1.187804 -1.773595 21 1 0 3.402617 0.000000 -0.007427 22 8 0 1.723166 1.143827 -0.275140 23 8 0 1.723166 -1.143827 -0.275140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555979 0.000000 3 C 2.540411 1.557269 0.000000 4 C 2.875046 2.486529 1.511022 0.000000 5 C 2.486529 2.875046 2.397781 1.338749 0.000000 6 C 1.557269 2.540411 2.589109 2.397781 1.511022 7 H 1.094137 2.199387 3.286549 3.288407 2.771580 8 H 2.200183 1.097449 2.184630 3.440947 3.868959 9 H 3.503909 2.201508 1.093943 2.179317 3.338077 10 H 3.882629 3.331436 2.276056 1.086650 2.145231 11 H 3.331436 3.882629 3.434672 2.145231 1.086650 12 H 2.201508 3.503909 3.682564 3.338077 2.179317 13 H 1.097449 2.200183 3.289910 3.868959 3.440947 14 H 2.199387 1.094137 2.178132 2.771580 3.288407 15 C 4.528646 4.528646 3.341826 3.277563 3.277563 16 C 2.929068 2.482288 1.549319 2.489001 2.876678 17 C 2.482288 2.929068 2.534435 2.876678 2.489001 18 H 4.764419 4.764419 3.483793 2.954078 2.954078 19 H 3.316692 2.702600 2.174989 3.440525 3.875249 20 H 2.702600 3.316692 3.298679 3.875249 3.440525 21 H 5.524542 5.524542 4.335468 4.350738 4.350738 22 O 4.234156 3.790586 2.491844 2.976491 3.452838 23 O 3.790586 4.234156 3.483141 3.452838 2.976491 6 7 8 9 10 6 C 0.000000 7 H 2.178132 0.000000 8 H 3.289910 2.926506 0.000000 9 H 3.682564 4.180597 2.532278 0.000000 10 H 3.434672 4.152482 4.257609 2.500527 0.000000 11 H 2.276056 3.356266 4.909138 4.296140 2.555526 12 H 1.093943 2.510976 4.192051 4.775605 4.296140 13 H 2.184630 1.759819 2.337057 4.192051 4.909138 14 H 3.286549 2.339472 1.759819 2.510976 3.356266 15 C 3.341826 5.384024 4.959470 3.881670 3.807447 16 C 2.534435 3.936385 2.696401 2.178155 3.336656 17 C 1.549319 3.443842 3.301804 3.487795 3.886394 18 H 3.483793 5.460777 5.386791 3.995673 3.244603 19 H 3.298679 4.378860 2.450802 2.499745 4.255214 20 H 2.174989 3.690088 3.399759 4.194483 4.917090 21 H 4.335468 6.414138 5.844897 4.761833 4.800697 22 O 3.483141 5.179893 4.043753 2.769300 3.507109 23 O 2.491844 4.634586 4.658145 4.312070 4.259809 11 12 13 14 15 11 H 0.000000 12 H 2.500527 0.000000 13 H 4.257609 2.532278 0.000000 14 H 4.152482 4.180597 2.926506 0.000000 15 C 3.807447 3.881670 4.959470 5.384024 0.000000 16 C 3.886394 3.487795 3.301804 3.443842 2.307385 17 C 3.336656 2.178155 2.696401 3.936385 2.307385 18 H 3.244603 3.995673 5.386791 5.460777 1.099744 19 H 4.917090 4.194483 3.399759 3.690088 3.103718 20 H 4.255214 2.499745 2.450802 4.378860 3.103718 21 H 4.800697 4.761833 5.844897 6.414138 1.096758 22 O 4.259809 4.312070 4.658145 4.634586 1.413533 23 O 3.507109 2.769300 4.043753 5.179893 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553805 0.000000 18 H 2.904998 2.904998 0.000000 19 H 1.097056 2.212411 3.866319 0.000000 20 H 2.212411 1.097056 3.866319 2.375608 0.000000 21 H 3.159013 3.159013 1.800129 3.730195 3.730195 22 O 1.424970 2.363283 2.073096 2.040218 3.097911 23 O 2.363283 1.424970 2.073096 3.097911 2.040218 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287653 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034370 0.777989 -0.570710 2 6 0 2.034370 -0.777989 -0.570710 3 6 0 0.731377 -1.294555 0.107858 4 6 0 0.632222 -0.669374 1.479901 5 6 0 0.632222 0.669374 1.479901 6 6 0 0.731377 1.294555 0.107858 7 1 0 2.901517 1.169736 -0.030592 8 1 0 2.094664 -1.168528 -1.594545 9 1 0 0.712562 -2.387803 0.142003 10 1 0 0.566535 -1.277763 2.377875 11 1 0 0.566535 1.277763 2.377875 12 1 0 0.712562 2.387803 0.142003 13 1 0 2.094664 1.168528 -1.594545 14 1 0 2.901517 -1.169736 -0.030592 15 6 0 -2.344553 0.000000 0.282751 16 6 0 -0.440417 -0.776902 -0.763536 17 6 0 -0.440417 0.776902 -0.763536 18 1 0 -2.243208 0.000000 1.377815 19 1 0 -0.349288 -1.187804 -1.776644 20 1 0 -0.349288 1.187804 -1.776644 21 1 0 -3.404970 0.000000 0.002762 22 8 0 -1.726694 -1.143827 -0.272215 23 8 0 -1.726694 1.143827 -0.272215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406884 1.1622957 1.0592390 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9064371799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011443 -0.000031697 0.000010934 2 6 -0.000011443 0.000031697 0.000010933 3 6 0.000002649 0.000024366 -0.000058569 4 6 0.000001311 -0.000043563 0.000021298 5 6 0.000001306 0.000043564 0.000021298 6 6 0.000002650 -0.000024366 -0.000058569 7 1 0.000009847 0.000003094 -0.000003537 8 1 0.000003121 -0.000002564 0.000004486 9 1 0.000002279 -0.000015089 0.000005302 10 1 0.000001130 0.000011027 0.000005368 11 1 0.000001130 -0.000011028 0.000005368 12 1 0.000002279 0.000015089 0.000005301 13 1 0.000003121 0.000002564 0.000004486 14 1 0.000009847 -0.000003094 -0.000003537 15 6 -0.000003637 0.000000001 -0.000060987 16 6 -0.000056020 -0.000081380 -0.000014402 17 6 -0.000056019 0.000081380 -0.000014402 18 1 0.000009862 0.000000000 -0.000002493 19 1 -0.000008541 -0.000006859 0.000004964 20 1 -0.000008541 0.000006859 0.000004964 21 1 0.000015852 0.000000000 0.000024602 22 8 0.000044631 -0.000012461 0.000043596 23 8 0.000044629 0.000012459 0.000043594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081380 RMS 0.000026765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066419 RMS 0.000011576 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.05D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00625 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04592 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05541 0.06535 0.06869 Eigenvalues --- 0.07559 0.07568 0.07741 0.07954 0.08391 Eigenvalues --- 0.08445 0.08786 0.09663 0.10147 0.10435 Eigenvalues --- 0.11750 0.12152 0.12465 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20202 0.24231 0.24797 Eigenvalues --- 0.25539 0.25819 0.27417 0.28069 0.28562 Eigenvalues --- 0.30136 0.32889 0.32905 0.33027 0.33195 Eigenvalues --- 0.33203 0.33231 0.33341 0.33381 0.33907 Eigenvalues --- 0.34496 0.35083 0.35931 0.36215 0.36343 Eigenvalues --- 0.39095 0.39407 0.51265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.16730580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12376 -0.02439 -0.18808 0.08290 0.00581 Iteration 1 RMS(Cart)= 0.00014203 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R2 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R3 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R4 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R5 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R6 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R7 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R8 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R12 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R13 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A2 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A3 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A4 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A5 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A6 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A7 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A8 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A9 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A10 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A11 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A12 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A13 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A14 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A15 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A16 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A17 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A18 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A19 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A20 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A21 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A22 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A23 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A24 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A25 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A26 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A27 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A28 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A29 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A36 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D3 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D4 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D5 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D10 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D11 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D12 -1.08160 0.00001 0.00005 0.00004 0.00009 -1.08150 D13 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D14 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D15 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D16 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D17 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D18 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D19 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D22 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D23 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D26 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D27 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D28 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D29 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D30 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D31 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D32 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D33 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D34 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D35 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06476 D36 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D37 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D38 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D39 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D40 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D41 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D42 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D45 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D48 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12538 D49 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D50 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D51 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D52 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D53 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D54 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06476 D55 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D56 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D57 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D58 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D59 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D60 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D61 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D62 -1.73778 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D63 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D64 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D65 1.73778 0.00000 0.00029 0.00028 0.00057 1.73834 D66 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D67 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D70 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D78 -0.22450 0.00000 0.00025 0.00016 0.00040 -0.22410 D79 -2.30601 0.00001 0.00029 0.00010 0.00039 -2.30562 D80 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D81 0.22450 0.00000 -0.00025 -0.00016 -0.00040 0.22410 D82 2.30601 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.940463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.556 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5573 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.511 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3387 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.3727 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.98 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.8462 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.224 -DE/DX = 0.0 ! ! A5 A(6,1,13) 109.5384 -DE/DX = 0.0 ! ! A6 A(7,1,13) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3727 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.8462 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.98 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.5384 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.224 -DE/DX = 0.0 ! ! A12 A(8,2,14) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.2598 -DE/DX = 0.0 ! ! A14 A(2,3,9) 111.0691 -DE/DX = 0.0 ! ! A15 A(2,3,16) 106.0768 -DE/DX = 0.0 ! ! A16 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.8345 -DE/DX = 0.0 ! ! A18 A(9,3,16) 109.7825 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4404 -DE/DX = 0.0 ! ! A20 A(3,4,10) 121.5124 -DE/DX = 0.0 ! ! A21 A(5,4,10) 124.0472 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.4404 -DE/DX = 0.0 ! ! A23 A(4,5,11) 124.0472 -DE/DX = 0.0 ! ! A24 A(6,5,11) 121.5124 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2598 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.0691 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.0768 -DE/DX = 0.0 ! ! A28 A(5,6,12) 112.5825 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.8345 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7825 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0782 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0351 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.7506 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9964 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(6,17,23) 113.7506 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.8797 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -120.5731 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 120.5731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -118.5472 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -120.8797 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 118.5472 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.7007 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 178.7879 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -61.9709 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -66.9376 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 57.1496 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 176.3907 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 176.3722 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -59.5406 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 59.7005 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -54.7007 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -178.7879 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 61.9709 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -176.3722 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 59.5406 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) -59.7005 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 66.9376 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -57.1496 -DE/DX = 0.0 ! ! D27 D(14,2,3,16) -176.3907 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 57.7489 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -122.2999 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -179.0751 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 0.8761 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -57.1266 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) 122.8246 -DE/DX = 0.0 ! ! D34 D(2,3,16,17) -62.068 -DE/DX = 0.0 ! ! D35 D(2,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D36 D(2,3,16,22) -179.098 -DE/DX = 0.0 ! ! D37 D(4,3,16,17) 54.2165 -DE/DX = 0.0 ! ! D38 D(4,3,16,19) 177.2902 -DE/DX = 0.0 ! ! D39 D(4,3,16,22) -62.8135 -DE/DX = 0.0 ! ! D40 D(9,3,16,17) 177.8495 -DE/DX = 0.0 ! ! D41 D(9,3,16,19) -59.0768 -DE/DX = 0.0 ! ! D42 D(9,3,16,22) 60.8195 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 179.9497 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -179.9497 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.7489 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 179.0751 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 57.1266 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 122.2999 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -0.8761 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -122.8246 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 62.068 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -61.0057 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) 179.098 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -54.2165 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -177.2902 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) 62.8135 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.0768 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) -60.8195 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -99.5672 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 139.4502 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 21.4767 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 99.5672 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -139.4502 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -21.4767 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 116.0454 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) 122.4586 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -116.0454 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) 106.8088 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -12.8628 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -132.1245 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) -106.8088 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 12.8628 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 132.1245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039154 -0.777990 -0.557360 2 6 0 -2.039154 0.777989 -0.557360 3 6 0 -0.733237 1.294555 0.115564 4 6 0 -0.628147 0.669374 1.487166 5 6 0 -0.628146 -0.669374 1.487166 6 6 0 -0.733237 -1.294555 0.115564 7 1 0 -2.903956 -1.169736 -0.013495 8 1 0 -2.103877 1.168528 -1.580924 9 1 0 -0.714274 2.387803 0.149628 10 1 0 -0.558575 1.277763 2.384847 11 1 0 -0.558575 -1.277763 2.384847 12 1 0 -0.714274 -2.387803 0.149628 13 1 0 -2.103877 -1.168528 -1.580924 14 1 0 -2.903956 1.169736 -0.013495 15 6 0 2.343421 0.000000 0.277148 16 6 0 0.434776 0.776902 -0.760891 17 6 0 0.434776 -0.776902 -0.760891 18 1 0 2.246814 0.000000 1.372640 19 1 0 0.339264 1.187804 -1.773595 20 1 0 0.339264 -1.187804 -1.773595 21 1 0 3.402617 0.000000 -0.007427 22 8 0 1.723166 1.143827 -0.275140 23 8 0 1.723166 -1.143827 -0.275140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555979 0.000000 3 C 2.540411 1.557269 0.000000 4 C 2.875046 2.486529 1.511022 0.000000 5 C 2.486529 2.875046 2.397781 1.338749 0.000000 6 C 1.557269 2.540411 2.589109 2.397781 1.511022 7 H 1.094137 2.199387 3.286549 3.288407 2.771580 8 H 2.200183 1.097449 2.184630 3.440947 3.868959 9 H 3.503909 2.201508 1.093943 2.179317 3.338077 10 H 3.882629 3.331436 2.276056 1.086650 2.145231 11 H 3.331436 3.882629 3.434672 2.145231 1.086650 12 H 2.201508 3.503909 3.682564 3.338077 2.179317 13 H 1.097449 2.200183 3.289910 3.868959 3.440947 14 H 2.199387 1.094137 2.178132 2.771580 3.288407 15 C 4.528646 4.528646 3.341826 3.277563 3.277563 16 C 2.929068 2.482288 1.549319 2.489001 2.876678 17 C 2.482288 2.929068 2.534435 2.876678 2.489001 18 H 4.764419 4.764419 3.483793 2.954078 2.954078 19 H 3.316692 2.702600 2.174989 3.440525 3.875249 20 H 2.702600 3.316692 3.298679 3.875249 3.440525 21 H 5.524542 5.524542 4.335468 4.350738 4.350738 22 O 4.234156 3.790586 2.491844 2.976491 3.452838 23 O 3.790586 4.234156 3.483141 3.452838 2.976491 6 7 8 9 10 6 C 0.000000 7 H 2.178132 0.000000 8 H 3.289910 2.926506 0.000000 9 H 3.682564 4.180597 2.532278 0.000000 10 H 3.434672 4.152482 4.257609 2.500527 0.000000 11 H 2.276056 3.356266 4.909138 4.296140 2.555526 12 H 1.093943 2.510976 4.192051 4.775605 4.296140 13 H 2.184630 1.759819 2.337057 4.192051 4.909138 14 H 3.286549 2.339472 1.759819 2.510976 3.356266 15 C 3.341826 5.384024 4.959470 3.881670 3.807447 16 C 2.534435 3.936385 2.696401 2.178155 3.336656 17 C 1.549319 3.443842 3.301804 3.487795 3.886394 18 H 3.483793 5.460777 5.386791 3.995673 3.244603 19 H 3.298679 4.378860 2.450802 2.499745 4.255214 20 H 2.174989 3.690088 3.399759 4.194483 4.917090 21 H 4.335468 6.414138 5.844897 4.761833 4.800697 22 O 3.483141 5.179893 4.043753 2.769300 3.507109 23 O 2.491844 4.634586 4.658145 4.312070 4.259809 11 12 13 14 15 11 H 0.000000 12 H 2.500527 0.000000 13 H 4.257609 2.532278 0.000000 14 H 4.152482 4.180597 2.926506 0.000000 15 C 3.807447 3.881670 4.959470 5.384024 0.000000 16 C 3.886394 3.487795 3.301804 3.443842 2.307385 17 C 3.336656 2.178155 2.696401 3.936385 2.307385 18 H 3.244603 3.995673 5.386791 5.460777 1.099744 19 H 4.917090 4.194483 3.399759 3.690088 3.103718 20 H 4.255214 2.499745 2.450802 4.378860 3.103718 21 H 4.800697 4.761833 5.844897 6.414138 1.096758 22 O 4.259809 4.312070 4.658145 4.634586 1.413533 23 O 3.507109 2.769300 4.043753 5.179893 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553805 0.000000 18 H 2.904998 2.904998 0.000000 19 H 1.097056 2.212411 3.866319 0.000000 20 H 2.212411 1.097056 3.866319 2.375608 0.000000 21 H 3.159013 3.159013 1.800129 3.730195 3.730195 22 O 1.424970 2.363283 2.073096 2.040218 3.097911 23 O 2.363283 1.424970 2.073096 3.097911 2.040218 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287653 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034370 0.777989 -0.570710 2 6 0 2.034370 -0.777989 -0.570710 3 6 0 0.731377 -1.294555 0.107858 4 6 0 0.632222 -0.669374 1.479901 5 6 0 0.632222 0.669374 1.479901 6 6 0 0.731377 1.294555 0.107858 7 1 0 2.901517 1.169736 -0.030592 8 1 0 2.094664 -1.168528 -1.594545 9 1 0 0.712562 -2.387803 0.142003 10 1 0 0.566535 -1.277763 2.377875 11 1 0 0.566535 1.277763 2.377875 12 1 0 0.712562 2.387803 0.142003 13 1 0 2.094664 1.168528 -1.594545 14 1 0 2.901517 -1.169736 -0.030592 15 6 0 -2.344553 0.000000 0.282751 16 6 0 -0.440417 -0.776902 -0.763536 17 6 0 -0.440417 0.776902 -0.763536 18 1 0 -2.243208 0.000000 1.377815 19 1 0 -0.349288 -1.187804 -1.776644 20 1 0 -0.349288 1.187804 -1.776644 21 1 0 -3.404970 0.000000 0.002762 22 8 0 -1.726694 -1.143827 -0.272215 23 8 0 -1.726694 1.143827 -0.272215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406884 1.1622957 1.0592390 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 2 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 3 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 4 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 5 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 6 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 7 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 8 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 9 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 10 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 11 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 12 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 13 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 15 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 17 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 18 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 19 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 20 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 21 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 22 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 23 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 24 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 25 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 27 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 29 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 30 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 31 3 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 37 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 38 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 39 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 48 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 49 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 50 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 51 3S 0.00008 0.00025 0.00091 0.00003 0.00294 52 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 53 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 54 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 55 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 56 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 57 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 58 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 59 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 60 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 61 5 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 62 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 63 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 64 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 65 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 66 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 67 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 68 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 69 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 70 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 71 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 72 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 73 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 74 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 75 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 76 6 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 77 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 78 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 79 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 80 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 81 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 82 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 83 3PY 0.00005 0.00017 0.00067 -0.00046 0.00144 84 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 85 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 86 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 87 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 88 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 89 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 91 7 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 92 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 93 8 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 94 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 95 9 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 96 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 97 10 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 98 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 100 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 101 12 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 102 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 106 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 107 15 C 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0.00157 -0.00120 0.00121 -0.01053 -0.02515 128 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 129 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 130 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 131 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 132 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 134 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 135 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 136 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 137 17 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 138 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 139 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 140 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 141 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 142 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 143 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 144 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 145 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 146 4XX 0.00018 0.00011 0.00012 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0.00533 28 4XY 0.00710 29 4XZ 0.00687 30 4YZ 0.00696 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76837 50 2PZ 0.71952 51 3S 0.52502 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20268 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00779 58 4XY 0.00574 59 4XZ 0.00254 60 4YZ 0.01428 61 5 C 1S 1.99210 62 2S 0.70555 63 2PX 0.57244 64 2PY 0.76837 65 2PZ 0.71952 66 3S 0.52502 67 3PX 0.42257 68 3PY 0.19649 69 3PZ 0.20268 70 4XX -0.02404 71 4YY 0.00293 72 4ZZ 0.00779 73 4XY 0.00574 74 4XZ 0.00254 75 4YZ 0.01428 76 6 C 1S 1.99291 77 2S 0.68139 78 2PX 0.68370 79 2PY 0.72317 80 2PZ 0.69257 81 3S 0.58887 82 3PX 0.23186 83 3PY 0.29443 84 3PZ 0.23490 85 4XX -0.00571 86 4YY 0.01097 87 4ZZ -0.00379 88 4XY 0.00546 89 4XZ 0.01077 90 4YZ 0.00647 91 7 H 1S 0.53091 92 2S 0.32221 93 8 H 1S 0.53121 94 2S 0.33293 95 9 H 1S 0.53453 96 2S 0.33361 97 10 H 1S 0.53063 98 2S 0.33829 99 11 H 1S 0.53063 100 2S 0.33829 101 12 H 1S 0.53453 102 2S 0.33361 103 13 H 1S 0.53121 104 2S 0.33293 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71839 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10518 115 3PZ 0.24304 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96182 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111680 0.351543 -0.043914 -0.030771 -0.029883 0.327552 2 C 0.351543 5.111680 0.327552 -0.029883 -0.030771 -0.043914 3 C -0.043914 0.327552 5.082384 0.360505 -0.045469 0.008009 4 C -0.030771 -0.029883 0.360505 4.941696 0.664726 -0.045469 5 C -0.029883 -0.030771 -0.045469 0.664726 4.941696 0.360505 6 C 0.327552 -0.043914 0.008009 -0.045469 0.360505 5.082384 7 H 0.367223 -0.030269 0.001518 0.002201 -0.004543 -0.025572 8 H -0.032473 0.360620 -0.036319 0.005205 0.000968 0.001133 9 H 0.005288 -0.036562 0.369219 -0.036686 0.006232 0.000148 10 H -0.000116 0.003026 -0.042708 0.367828 -0.047095 0.005446 11 H 0.003026 -0.000116 0.005446 -0.047095 0.367828 -0.042708 12 H -0.036562 0.005288 0.000148 0.006232 -0.036686 0.369219 13 H 0.360620 -0.032473 0.001133 0.000968 0.005205 -0.036319 14 H -0.030269 0.367223 -0.025572 -0.004543 0.002201 0.001518 15 C -0.000047 -0.000047 0.000408 0.001171 0.001171 0.000408 16 C -0.016249 -0.033794 0.343219 -0.026687 -0.028431 -0.048107 17 C -0.033794 -0.016249 -0.048107 -0.028431 -0.026687 0.343219 18 H -0.000086 -0.000086 0.002649 0.001422 0.001422 0.002649 19 H 0.000491 0.000160 -0.064674 0.005960 0.000872 0.002838 20 H 0.000160 0.000491 0.002838 0.000872 0.005960 -0.064674 21 H 0.000014 0.000014 -0.000444 0.000368 0.000368 -0.000444 22 O 0.000215 0.002811 -0.049861 0.005344 -0.000935 0.000024 23 O 0.002811 0.000215 0.000024 -0.000935 0.005344 -0.049861 7 8 9 10 11 12 1 C 0.367223 -0.032473 0.005288 -0.000116 0.003026 -0.036562 2 C -0.030269 0.360620 -0.036562 0.003026 -0.000116 0.005288 3 C 0.001518 -0.036319 0.369219 -0.042708 0.005446 0.000148 4 C 0.002201 0.005205 -0.036686 0.367828 -0.047095 0.006232 5 C -0.004543 0.000968 0.006232 -0.047095 0.367828 -0.036686 6 C -0.025572 0.001133 0.000148 0.005446 -0.042708 0.369219 7 H 0.583397 0.004279 -0.000133 -0.000009 0.000506 -0.002562 8 H 0.004279 0.605968 -0.001858 -0.000170 0.000018 -0.000157 9 H -0.000133 -0.001858 0.606830 -0.005661 -0.000137 0.000001 10 H -0.000009 -0.000170 -0.005661 0.592201 -0.006758 -0.000137 11 H 0.000506 0.000018 -0.000137 -0.006758 0.592201 -0.005661 12 H -0.002562 -0.000157 0.000001 -0.000137 -0.005661 0.606830 13 H -0.036783 -0.008683 -0.000157 0.000018 -0.000170 -0.001858 14 H -0.009863 -0.036783 -0.002562 0.000506 -0.000009 -0.000133 15 C 0.000002 -0.000008 -0.000365 -0.000082 -0.000082 -0.000365 16 C 0.000220 -0.005205 -0.037270 0.002309 0.000063 0.005480 17 C 0.003783 0.001435 0.005480 0.000063 0.002309 -0.037270 18 H 0.000001 -0.000003 0.000090 0.000313 0.000313 0.000090 19 H 0.000020 0.006535 -0.003932 -0.000173 0.000019 -0.000193 20 H -0.000230 -0.000441 -0.000193 0.000019 -0.000173 -0.003932 21 H 0.000000 0.000000 -0.000004 -0.000003 -0.000003 -0.000004 22 O 0.000001 0.000069 0.000432 0.000132 -0.000027 -0.000065 23 O -0.000061 0.000001 -0.000065 -0.000027 0.000132 0.000432 13 14 15 16 17 18 1 C 0.360620 -0.030269 -0.000047 -0.016249 -0.033794 -0.000086 2 C -0.032473 0.367223 -0.000047 -0.033794 -0.016249 -0.000086 3 C 0.001133 -0.025572 0.000408 0.343219 -0.048107 0.002649 4 C 0.000968 -0.004543 0.001171 -0.026687 -0.028431 0.001422 5 C 0.005205 0.002201 0.001171 -0.028431 -0.026687 0.001422 6 C -0.036319 0.001518 0.000408 -0.048107 0.343219 0.002649 7 H -0.036783 -0.009863 0.000002 0.000220 0.003783 0.000001 8 H -0.008683 -0.036783 -0.000008 -0.005205 0.001435 -0.000003 9 H -0.000157 -0.002562 -0.000365 -0.037270 0.005480 0.000090 10 H 0.000018 0.000506 -0.000082 0.002309 0.000063 0.000313 11 H -0.000170 -0.000009 -0.000082 0.000063 0.002309 0.000313 12 H -0.001858 -0.000133 -0.000365 0.005480 -0.037270 0.000090 13 H 0.605968 0.004279 -0.000008 0.001435 -0.005205 -0.000003 14 H 0.004279 0.583397 0.000002 0.003783 0.000220 0.000001 15 C -0.000008 0.000002 4.639604 -0.059602 -0.059602 0.358832 16 C 0.001435 0.003783 -0.059602 4.892629 0.331144 0.001235 17 C -0.005205 0.000220 -0.059602 0.331144 4.892629 0.001235 18 H -0.000003 0.000001 0.358832 0.001235 0.001235 0.673620 19 H -0.000441 -0.000230 0.006309 0.365725 -0.034798 -0.000527 20 H 0.006535 0.000020 0.006309 -0.034798 0.365725 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069858 22 O 0.000001 -0.000061 0.264797 0.246286 -0.036360 -0.049626 23 O 0.000069 0.000001 0.264797 -0.036360 0.246286 -0.049626 19 20 21 22 23 1 C 0.000491 0.000160 0.000014 0.000215 0.002811 2 C 0.000160 0.000491 0.000014 0.002811 0.000215 3 C -0.064674 0.002838 -0.000444 -0.049861 0.000024 4 C 0.005960 0.000872 0.000368 0.005344 -0.000935 5 C 0.000872 0.005960 0.000368 -0.000935 0.005344 6 C 0.002838 -0.064674 -0.000444 0.000024 -0.049861 7 H 0.000020 -0.000230 0.000000 0.000001 -0.000061 8 H 0.006535 -0.000441 0.000000 0.000069 0.000001 9 H -0.003932 -0.000193 -0.000004 0.000432 -0.000065 10 H -0.000173 0.000019 -0.000003 0.000132 -0.000027 11 H 0.000019 -0.000173 -0.000003 -0.000027 0.000132 12 H -0.000193 -0.003932 -0.000004 -0.000065 0.000432 13 H -0.000441 0.006535 0.000000 0.000001 0.000069 14 H -0.000230 0.000020 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365725 -0.034798 0.003252 0.246286 -0.036360 17 C -0.034798 0.365725 0.003252 -0.036360 0.246286 18 H -0.000527 -0.000527 -0.069858 -0.049626 -0.049626 19 H 0.627300 -0.005568 0.000260 -0.041650 0.002296 20 H -0.005568 0.627300 0.000260 0.002296 -0.041650 21 H 0.000260 0.000260 0.627353 -0.034085 -0.034085 22 O -0.041650 0.002296 -0.034085 8.247638 -0.048661 23 O 0.002296 -0.041650 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C -0.276459 2 C -0.276459 3 C -0.147984 4 C -0.113997 5 C -0.113997 6 C -0.147984 7 H 0.146875 8 H 0.135870 9 H 0.131865 10 H 0.131078 11 H 0.131078 12 H 0.131865 13 H 0.135870 14 H 0.146875 15 C 0.211413 16 C 0.129724 17 C 0.129724 18 H 0.126466 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C 0.006286 3 C -0.016119 4 C 0.017080 5 C 0.017080 6 C -0.016119 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7046 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0536 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749064371799D+02 E-N=-2.515053400979D+03 KE= 4.960199754018D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.148000 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498669 17 O -0.742102 1.487951 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385348 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455073 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552679 32 O -0.380534 1.272571 33 O -0.377141 1.418576 34 O -0.348714 1.567189 35 O -0.344940 1.574102 36 O -0.325572 2.237085 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612202 40 O -0.257652 2.138164 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288853 45 V 0.116761 0.925706 46 V 0.126805 1.647530 47 V 0.139418 1.036991 48 V 0.145293 1.227536 49 V 0.145501 1.326052 50 V 0.161939 1.279272 51 V 0.163582 1.437123 52 V 0.165199 1.462194 53 V 0.184129 1.231463 54 V 0.185445 1.244467 55 V 0.195132 1.330530 56 V 0.206792 1.720929 57 V 0.211609 1.642407 58 V 0.224739 1.678904 59 V 0.228396 1.345010 60 V 0.238405 2.262700 61 V 0.239834 1.342931 62 V 0.256817 1.671849 63 V 0.284356 1.908815 64 V 0.316902 2.134026 65 V 0.344926 1.940993 66 V 0.412314 2.084200 67 V 0.414580 2.306775 68 V 0.482693 1.591793 69 V 0.507009 2.120532 70 V 0.527164 1.955142 71 V 0.535601 1.884546 72 V 0.540798 2.627006 73 V 0.559943 2.117041 74 V 0.564685 2.336905 75 V 0.581442 1.864690 76 V 0.596313 2.428204 77 V 0.607635 2.275309 78 V 0.616797 2.488703 79 V 0.637086 2.072863 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258097 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752589 2.250408 87 V 0.794190 2.417480 88 V 0.802983 2.483146 89 V 0.817738 2.356041 90 V 0.825673 2.815877 91 V 0.838850 2.570423 92 V 0.841881 2.706111 93 V 0.854249 2.520604 94 V 0.856024 2.398268 95 V 0.857284 2.699941 96 V 0.876614 2.743623 97 V 0.888610 2.396606 98 V 0.889500 2.818866 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931548 2.697239 102 V 0.948392 2.792770 103 V 0.962358 2.762709 104 V 0.964047 2.503742 105 V 0.977223 2.597604 106 V 1.008643 2.595913 107 V 1.070069 2.655777 108 V 1.107315 2.604103 109 V 1.108402 2.749565 110 V 1.147202 2.600383 111 V 1.178598 2.470600 112 V 1.195583 2.769843 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421366 116 V 1.300879 2.671125 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479627 2.625836 120 V 1.495970 2.645313 121 V 1.503248 2.698774 122 V 1.566463 2.836015 123 V 1.618787 2.806167 124 V 1.636166 2.820497 125 V 1.681342 2.894473 126 V 1.707063 3.007277 127 V 1.707861 2.953003 128 V 1.712531 3.023376 129 V 1.746572 3.099278 130 V 1.749882 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075322 133 V 1.834617 3.160421 134 V 1.851491 3.053066 135 V 1.865302 3.147534 136 V 1.878027 3.566525 137 V 1.928308 3.416691 138 V 1.957434 3.268096 139 V 1.959291 3.421997 140 V 1.999322 3.447025 141 V 2.013071 3.952872 142 V 2.026600 3.614264 143 V 2.043206 3.410283 144 V 2.045763 3.629237 145 V 2.059921 3.704476 146 V 2.110503 3.472697 147 V 2.117961 3.452022 148 V 2.137186 3.626197 149 V 2.218585 3.817087 150 V 2.222344 3.630896 151 V 2.245368 3.718421 152 V 2.250940 3.954261 153 V 2.282063 3.635570 154 V 2.285167 3.656079 155 V 2.310644 3.676152 156 V 2.364173 3.797311 157 V 2.417373 3.754907 158 V 2.420580 3.906935 159 V 2.446787 3.920769 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967512 163 V 2.546862 4.033787 164 V 2.589886 4.107258 165 V 2.630360 4.334970 166 V 2.667281 4.166692 167 V 2.674616 4.225478 168 V 2.696777 4.184089 169 V 2.699856 4.172213 170 V 2.702998 4.205269 171 V 2.743157 4.380077 172 V 2.819707 4.336332 173 V 2.843540 4.520624 174 V 2.878590 4.677368 175 V 2.888330 4.567132 176 V 2.937283 4.677533 177 V 2.970389 4.504517 178 V 3.145815 5.105372 179 V 4.028668 10.807894 180 V 4.182259 10.211086 181 V 4.204134 10.679782 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418461 10.691714 185 V 4.422059 10.511251 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723815 11.154857 189 V 4.981174 11.893039 Total kinetic energy from orbitals= 4.960199754018D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\24-Nov-20 16\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine pop=full gfprint\\Title Card Required\\0,1\C,-2.0391541168,-0.7779 895452,-0.5573595889\C,-2.0391541462,0.7779894392,-0.5573596457\C,-0.7 332367722,1.2945547255,0.1155641713\C,-0.6281465028,0.6693743486,1.487 1660033\C,-0.6281464612,-0.6693742539,1.4871660501\C,-0.7332367208,-1. 2945547331,0.1155642642\H,-2.9039556866,-1.169735836,-0.0134951656\H,- 2.1038766187,1.1685282369,-1.5809244204\H,-0.7142744005,2.3878026185,0 .149627511\H,-0.5585752941,1.277762943,2.3848469455\H,-0.5585752329,-1 .2777627801,2.3848470369\H,-0.7142743072,-2.3878026228,0.1496276832\H, -2.1038765745,-1.1685284214,-1.5809243344\H,-2.9039557298,1.1697357389 ,-0.0134952508\C,2.3434205602,0.0000000554,0.2771477047\C,0.434775535, 0.7769023569,-0.7608907793\C,0.4347755639,-0.7769023826,-0.760890725\H ,2.2468141135,0.000000092,1.372640328\H,0.3392638485,1.1878037273,-1.7 735951811\H,0.3392638873,-1.1878038276,-1.7735950973\H,3.402616533,0.0 000000637,-0.0074271434\O,1.7231662392,1.1438266804,-0.2751397229\O,1. 7231662838,-1.143826624,-0.2751396435\\Version=ES64L-G09RevD.01\State= 1-A\HF=-500.5857096\RMSD=4.130e-09\RMSF=2.676e-05\Dipole=-0.6590072,0. ,0.0375199\Quadrupole=-0.6955693,-1.334103,2.0296723,0.0000001,1.46063 99,0.0000002\PG=C01 [X(C9H12O2)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 23 minutes 58.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:29:21 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0391541168,-0.7779895452,-0.5573595889 C,0,-2.0391541462,0.7779894392,-0.5573596457 C,0,-0.7332367722,1.2945547255,0.1155641713 C,0,-0.6281465028,0.6693743486,1.4871660033 C,0,-0.6281464612,-0.6693742539,1.4871660501 C,0,-0.7332367208,-1.2945547331,0.1155642642 H,0,-2.9039556866,-1.169735836,-0.0134951656 H,0,-2.1038766187,1.1685282369,-1.5809244204 H,0,-0.7142744005,2.3878026185,0.149627511 H,0,-0.5585752941,1.277762943,2.3848469455 H,0,-0.5585752329,-1.2777627801,2.3848470369 H,0,-0.7142743072,-2.3878026228,0.1496276832 H,0,-2.1038765745,-1.1685284214,-1.5809243344 H,0,-2.9039557298,1.1697357389,-0.0134952508 C,0,2.3434205602,0.0000000554,0.2771477047 C,0,0.434775535,0.7769023569,-0.7608907793 C,0,0.4347755639,-0.7769023826,-0.760890725 H,0,2.2468141135,0.000000092,1.372640328 H,0,0.3392638485,1.1878037273,-1.7735951811 H,0,0.3392638873,-1.1878038276,-1.7735950973 H,0,3.402616533,0.0000000637,-0.0074271434 O,0,1.7231662392,1.1438266804,-0.2751397229 O,0,1.7231662838,-1.143826624,-0.2751396435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.556 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5573 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3387 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.511 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.3727 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.98 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.8462 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.224 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 109.5384 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 106.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3727 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.8462 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.98 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.5384 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.224 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 106.8328 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.2598 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 111.0691 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 106.0768 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.8345 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 109.7825 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.4404 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 121.5124 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 124.0472 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 114.4404 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 124.0472 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 121.5124 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2598 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 111.0691 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 106.0768 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 112.5825 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 108.8345 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.7825 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0782 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5276 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0351 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 113.7506 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 109.3555 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 113.7506 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9964 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9215 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.2743 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 108.7575 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 120.8797 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -120.5731 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 120.5731 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -118.5472 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -120.8797 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 118.5472 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.7007 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 178.7879 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -61.9709 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -66.9376 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 57.1496 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 176.3907 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 176.3722 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -59.5406 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,17) 59.7005 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -54.7007 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -178.7879 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 61.9709 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -176.3722 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 59.5406 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) -59.7005 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 66.9376 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -57.1496 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,16) -176.3907 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 57.7489 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -122.2999 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -179.0751 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 0.8761 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -57.1266 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) 122.8246 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,17) -62.068 calculate D2E/DX2 analytically ! ! D35 D(2,3,16,19) 61.0057 calculate D2E/DX2 analytically ! ! D36 D(2,3,16,22) -179.098 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,17) 54.2165 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,19) 177.2902 calculate D2E/DX2 analytically ! ! D39 D(4,3,16,22) -62.8135 calculate D2E/DX2 analytically ! ! D40 D(9,3,16,17) 177.8495 calculate D2E/DX2 analytically ! ! D41 D(9,3,16,19) -59.0768 calculate D2E/DX2 analytically ! ! D42 D(9,3,16,22) 60.8195 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 179.9497 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -179.9497 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -57.7489 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 179.0751 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 57.1266 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 122.2999 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -0.8761 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -122.8246 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 62.068 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -61.0057 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) 179.098 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -54.2165 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -177.2902 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) 62.8135 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -177.8495 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 59.0768 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,23) -60.8195 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -99.5672 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 139.4502 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 21.4767 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 99.5672 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -139.4502 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -21.4767 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 121.4961 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) -122.4586 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 116.0454 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) 122.4586 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -116.0454 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) 106.8088 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -12.8628 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -132.1245 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) -106.8088 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 12.8628 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 132.1245 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039154 -0.777990 -0.557360 2 6 0 -2.039154 0.777989 -0.557360 3 6 0 -0.733237 1.294555 0.115564 4 6 0 -0.628147 0.669374 1.487166 5 6 0 -0.628146 -0.669374 1.487166 6 6 0 -0.733237 -1.294555 0.115564 7 1 0 -2.903956 -1.169736 -0.013495 8 1 0 -2.103877 1.168528 -1.580924 9 1 0 -0.714274 2.387803 0.149628 10 1 0 -0.558575 1.277763 2.384847 11 1 0 -0.558575 -1.277763 2.384847 12 1 0 -0.714274 -2.387803 0.149628 13 1 0 -2.103877 -1.168528 -1.580924 14 1 0 -2.903956 1.169736 -0.013495 15 6 0 2.343421 0.000000 0.277148 16 6 0 0.434776 0.776902 -0.760891 17 6 0 0.434776 -0.776902 -0.760891 18 1 0 2.246814 0.000000 1.372640 19 1 0 0.339264 1.187804 -1.773595 20 1 0 0.339264 -1.187804 -1.773595 21 1 0 3.402617 0.000000 -0.007427 22 8 0 1.723166 1.143827 -0.275140 23 8 0 1.723166 -1.143827 -0.275140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555979 0.000000 3 C 2.540411 1.557269 0.000000 4 C 2.875046 2.486529 1.511022 0.000000 5 C 2.486529 2.875046 2.397781 1.338749 0.000000 6 C 1.557269 2.540411 2.589109 2.397781 1.511022 7 H 1.094137 2.199387 3.286549 3.288407 2.771580 8 H 2.200183 1.097449 2.184630 3.440947 3.868959 9 H 3.503909 2.201508 1.093943 2.179317 3.338077 10 H 3.882629 3.331436 2.276056 1.086650 2.145231 11 H 3.331436 3.882629 3.434672 2.145231 1.086650 12 H 2.201508 3.503909 3.682564 3.338077 2.179317 13 H 1.097449 2.200183 3.289910 3.868959 3.440947 14 H 2.199387 1.094137 2.178132 2.771580 3.288407 15 C 4.528646 4.528646 3.341826 3.277563 3.277563 16 C 2.929068 2.482288 1.549319 2.489001 2.876678 17 C 2.482288 2.929068 2.534435 2.876678 2.489001 18 H 4.764419 4.764419 3.483793 2.954078 2.954078 19 H 3.316692 2.702600 2.174989 3.440525 3.875249 20 H 2.702600 3.316692 3.298679 3.875249 3.440525 21 H 5.524542 5.524542 4.335468 4.350738 4.350738 22 O 4.234156 3.790586 2.491844 2.976491 3.452838 23 O 3.790586 4.234156 3.483141 3.452838 2.976491 6 7 8 9 10 6 C 0.000000 7 H 2.178132 0.000000 8 H 3.289910 2.926506 0.000000 9 H 3.682564 4.180597 2.532278 0.000000 10 H 3.434672 4.152482 4.257609 2.500527 0.000000 11 H 2.276056 3.356266 4.909138 4.296140 2.555526 12 H 1.093943 2.510976 4.192051 4.775605 4.296140 13 H 2.184630 1.759819 2.337057 4.192051 4.909138 14 H 3.286549 2.339472 1.759819 2.510976 3.356266 15 C 3.341826 5.384024 4.959470 3.881670 3.807447 16 C 2.534435 3.936385 2.696401 2.178155 3.336656 17 C 1.549319 3.443842 3.301804 3.487795 3.886394 18 H 3.483793 5.460777 5.386791 3.995673 3.244603 19 H 3.298679 4.378860 2.450802 2.499745 4.255214 20 H 2.174989 3.690088 3.399759 4.194483 4.917090 21 H 4.335468 6.414138 5.844897 4.761833 4.800697 22 O 3.483141 5.179893 4.043753 2.769300 3.507109 23 O 2.491844 4.634586 4.658145 4.312070 4.259809 11 12 13 14 15 11 H 0.000000 12 H 2.500527 0.000000 13 H 4.257609 2.532278 0.000000 14 H 4.152482 4.180597 2.926506 0.000000 15 C 3.807447 3.881670 4.959470 5.384024 0.000000 16 C 3.886394 3.487795 3.301804 3.443842 2.307385 17 C 3.336656 2.178155 2.696401 3.936385 2.307385 18 H 3.244603 3.995673 5.386791 5.460777 1.099744 19 H 4.917090 4.194483 3.399759 3.690088 3.103718 20 H 4.255214 2.499745 2.450802 4.378860 3.103718 21 H 4.800697 4.761833 5.844897 6.414138 1.096758 22 O 4.259809 4.312070 4.658145 4.634586 1.413533 23 O 3.507109 2.769300 4.043753 5.179893 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553805 0.000000 18 H 2.904998 2.904998 0.000000 19 H 1.097056 2.212411 3.866319 0.000000 20 H 2.212411 1.097056 3.866319 2.375608 0.000000 21 H 3.159013 3.159013 1.800129 3.730195 3.730195 22 O 1.424970 2.363283 2.073096 2.040218 3.097911 23 O 2.363283 1.424970 2.073096 3.097911 2.040218 21 22 23 21 H 0.000000 22 O 2.049527 0.000000 23 O 2.049527 2.287653 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034370 0.777989 -0.570710 2 6 0 2.034370 -0.777989 -0.570710 3 6 0 0.731377 -1.294555 0.107858 4 6 0 0.632222 -0.669374 1.479901 5 6 0 0.632222 0.669374 1.479901 6 6 0 0.731377 1.294555 0.107858 7 1 0 2.901517 1.169736 -0.030592 8 1 0 2.094664 -1.168528 -1.594545 9 1 0 0.712562 -2.387803 0.142003 10 1 0 0.566535 -1.277763 2.377875 11 1 0 0.566535 1.277763 2.377875 12 1 0 0.712562 2.387803 0.142003 13 1 0 2.094664 1.168528 -1.594545 14 1 0 2.901517 -1.169736 -0.030592 15 6 0 -2.344553 0.000000 0.282751 16 6 0 -0.440417 -0.776902 -0.763536 17 6 0 -0.440417 0.776902 -0.763536 18 1 0 -2.243208 0.000000 1.377815 19 1 0 -0.349288 -1.187804 -1.776644 20 1 0 -0.349288 1.187804 -1.776644 21 1 0 -3.404970 0.000000 0.002762 22 8 0 -1.726694 -1.143827 -0.272215 23 8 0 -1.726694 1.143827 -0.272215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406884 1.1622957 1.0592390 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.844402618681 1.470187082621 -1.078485646240 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.844402618681 1.470187082621 -1.078485646240 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.844402618681 1.470187082621 -1.078485646240 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.844402618681 1.470187082621 -1.078485646240 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.844402624567 -1.470187066290 -1.078485650354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.844402624567 -1.470187066290 -1.078485650354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.844402624567 -1.470187066290 -1.078485650354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.844402624567 -1.470187066290 -1.078485650354 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382101374671 -2.446353900944 0.203821447416 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382101374671 -2.446353900944 0.203821447416 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382101374671 -2.446353900944 0.203821447416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382101374671 -2.446353900944 0.203821447416 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194725707387 -1.264934110535 2.796608194927 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.194725707387 -1.264934110535 2.796608194927 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.194725707387 -1.264934110535 2.796608194927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194725707387 -1.264934110535 2.796608194927 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.194725671425 1.264934109085 2.796608194748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.194725671425 1.264934109085 2.796608194748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.194725671425 1.264934109085 2.796608194748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.194725671425 1.264934109085 2.796608194748 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.382101360285 2.446353903978 0.203821451170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.382101360285 2.446353903978 0.203821451170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.382101360285 2.446353903978 0.203821451170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.382101360285 2.446353903978 0.203821451170 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.483072122938 2.210480294439 -0.057811137579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.483072122938 2.210480294439 -0.057811137579 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.958340500197 -2.208198508273 -3.013253797988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.958340500197 -2.208198508273 -3.013253797988 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.346546489566 -4.512293011149 0.268346338144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.346546489566 -4.512293011149 0.268346338144 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.070595869910 -2.414621874485 4.493532310939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.070595869910 -2.414621874485 4.493532310939 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.070595835970 2.414621867823 4.493532314220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.070595835970 2.414621867823 4.493532314220 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.346546465841 4.512293013775 0.268346346783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.346546465841 4.512293013775 0.268346346783 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.958340491265 2.208198532948 -3.013253790560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.958340491265 2.208198532948 -3.013253790560 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.483072129905 -2.210480277787 -0.057811143400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.483072129905 -2.210480277787 -0.057811143400 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.430562815025 0.000000000000 0.534322027394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.430562815025 0.000000000000 0.534322027394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.430562815025 0.000000000000 0.534322027394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.430562815025 0.000000000000 0.534322027394 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.832267268227 -1.468132713000 -1.442873184595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.832267268227 -1.468132713000 -1.442873184595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.832267268227 -1.468132713000 -1.442873184595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.832267268227 -1.468132713000 -1.442873184595 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.832267273402 1.468132708569 -1.442873185062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.832267273402 1.468132708569 -1.442873185062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.832267273402 1.468132708569 -1.442873185062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.832267273402 1.468132708569 -1.442873185062 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.239047996433 0.000000000000 2.603693830738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.239047996433 0.000000000000 2.603693830738 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.660057960508 -2.244623840925 -3.357370126434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.660057960508 -2.244623840925 -3.357370126434 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.660057957942 2.244623837018 -3.357370125781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.660057957942 2.244623837018 -3.357370125781 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.434461088007 0.000000000000 0.005218570776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.434461088007 0.000000000000 0.005218570776 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.262978550991 -2.161519122519 -0.514411342037 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.262978550991 -2.161519122519 -0.514411342037 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.262978550991 -2.161519122519 -0.514411342037 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.262978550991 -2.161519122519 -0.514411342037 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.262978562119 2.161519109713 -0.514411343749 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.262978562119 2.161519109713 -0.514411343749 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.262978562119 2.161519109713 -0.514411343749 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.262978562119 2.161519109713 -0.514411343749 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9064371799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.46D-13 8.63D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 2 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 3 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 4 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 5 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 6 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 7 3PX 0.00045 0.00027 -0.00025 -0.00044 0.00097 8 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 9 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 10 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 11 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 12 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 13 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 15 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 17 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 18 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 19 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 20 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 21 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 22 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 23 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 24 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 25 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 27 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 29 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 30 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 31 3 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 37 3PX -0.00018 0.00030 0.00020 -0.00182 -0.00267 38 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 39 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 48 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 49 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 50 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 51 3S 0.00009 0.00025 0.00091 0.00003 0.00294 52 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 53 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 54 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 55 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 56 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 57 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 58 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 59 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 60 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 61 5 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 62 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 63 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 64 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 65 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 66 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 67 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 68 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 69 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 70 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 71 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 72 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 73 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 74 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 75 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 76 6 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 77 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 78 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 79 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 80 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 81 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 82 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 83 3PY 0.00005 0.00017 0.00067 -0.00046 0.00144 84 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 85 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 86 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 87 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 88 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 89 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 91 7 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 92 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 93 8 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 94 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 95 9 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 96 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 97 10 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 98 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 100 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 101 12 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 102 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 106 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 114 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S -0.00001 -0.00001 -0.00018 0.70222 0.70256 123 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 124 2PX 0.00026 -0.00020 -0.00002 -0.00041 -0.00029 125 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 126 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 127 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 128 3PX -0.00142 0.00074 -0.00080 -0.00035 -0.00035 129 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 130 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 131 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 132 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 134 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 135 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 136 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 137 17 C 1S 0.00001 -0.00001 -0.00018 0.70222 -0.70256 138 2S 0.00011 0.00017 -0.00039 0.03513 -0.03645 139 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 140 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 141 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 142 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 143 3PX 0.00142 0.00074 -0.00080 -0.00035 0.00035 144 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 145 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 146 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 147 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 148 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 149 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 150 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 151 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 154 19 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 155 2S 0.00002 0.00010 0.00025 0.00155 0.00120 156 20 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 157 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00010 0.00232 0.00039 0.00000 160 22 O 1S -0.70184 0.70204 -0.00008 -0.00006 -0.00017 161 2S -0.01813 0.01821 -0.00003 -0.00006 -0.00059 162 2PX -0.00024 0.00023 0.00010 -0.00009 -0.00006 163 2PY -0.00060 0.00056 -0.00002 0.00001 -0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00954 0.00942 0.00131 0.00086 0.00504 166 3PX -0.00036 0.00022 -0.00064 0.00051 0.00128 167 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 168 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 169 4XX 0.00585 -0.00583 -0.00019 -0.00036 -0.00057 170 4YY 0.00584 -0.00592 -0.00050 -0.00002 -0.00045 171 4ZZ 0.00583 -0.00582 0.00001 -0.00012 -0.00035 172 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 173 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 174 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 175 23 O 1S 0.70204 0.70184 -0.00008 -0.00006 0.00017 176 2S 0.01814 0.01821 -0.00003 -0.00006 0.00059 177 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 178 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 179 2PZ 0.00005 0.00008 -0.00005 0.00006 0.00001 180 3S 0.00955 0.00942 0.00131 0.00086 -0.00504 181 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 182 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 183 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 184 4XX -0.00585 -0.00583 -0.00019 -0.00036 0.00057 185 4YY -0.00584 -0.00592 -0.00050 -0.00002 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H 0.367223 -0.030269 0.001518 0.002201 -0.004543 -0.025572 8 H -0.032473 0.360620 -0.036319 0.005205 0.000968 0.001133 9 H 0.005288 -0.036562 0.369219 -0.036686 0.006232 0.000148 10 H -0.000116 0.003026 -0.042708 0.367828 -0.047095 0.005446 11 H 0.003026 -0.000116 0.005446 -0.047095 0.367828 -0.042708 12 H -0.036562 0.005288 0.000148 0.006232 -0.036686 0.369219 13 H 0.360620 -0.032473 0.001133 0.000968 0.005205 -0.036319 14 H -0.030269 0.367223 -0.025572 -0.004543 0.002201 0.001518 15 C -0.000047 -0.000047 0.000408 0.001171 0.001171 0.000408 16 C -0.016249 -0.033794 0.343219 -0.026687 -0.028431 -0.048107 17 C -0.033794 -0.016249 -0.048107 -0.028431 -0.026687 0.343219 18 H -0.000086 -0.000086 0.002649 0.001422 0.001422 0.002649 19 H 0.000491 0.000160 -0.064674 0.005960 0.000872 0.002838 20 H 0.000160 0.000491 0.002838 0.000872 0.005960 -0.064674 21 H 0.000014 0.000014 -0.000444 0.000368 0.000368 -0.000444 22 O 0.000215 0.002811 -0.049861 0.005344 -0.000935 0.000024 23 O 0.002811 0.000215 0.000024 -0.000935 0.005344 -0.049861 7 8 9 10 11 12 1 C 0.367223 -0.032473 0.005288 -0.000116 0.003026 -0.036562 2 C -0.030269 0.360620 -0.036562 0.003026 -0.000116 0.005288 3 C 0.001518 -0.036319 0.369219 -0.042708 0.005446 0.000148 4 C 0.002201 0.005205 -0.036686 0.367828 -0.047095 0.006232 5 C -0.004543 0.000968 0.006232 -0.047095 0.367828 -0.036686 6 C -0.025572 0.001133 0.000148 0.005446 -0.042708 0.369219 7 H 0.583397 0.004279 -0.000133 -0.000009 0.000506 -0.002562 8 H 0.004279 0.605968 -0.001858 -0.000170 0.000018 -0.000157 9 H -0.000133 -0.001858 0.606830 -0.005661 -0.000137 0.000001 10 H -0.000009 -0.000170 -0.005661 0.592201 -0.006758 -0.000137 11 H 0.000506 0.000018 -0.000137 -0.006758 0.592201 -0.005661 12 H -0.002562 -0.000157 0.000001 -0.000137 -0.005661 0.606830 13 H -0.036783 -0.008683 -0.000157 0.000018 -0.000170 -0.001858 14 H -0.009863 -0.036783 -0.002562 0.000506 -0.000009 -0.000133 15 C 0.000002 -0.000008 -0.000365 -0.000082 -0.000082 -0.000365 16 C 0.000220 -0.005205 -0.037270 0.002309 0.000063 0.005480 17 C 0.003783 0.001435 0.005480 0.000063 0.002309 -0.037270 18 H 0.000001 -0.000003 0.000090 0.000313 0.000313 0.000090 19 H 0.000020 0.006535 -0.003932 -0.000173 0.000019 -0.000193 20 H -0.000230 -0.000441 -0.000193 0.000019 -0.000173 -0.003932 21 H 0.000000 0.000000 -0.000004 -0.000003 -0.000003 -0.000004 22 O 0.000001 0.000069 0.000432 0.000132 -0.000027 -0.000065 23 O -0.000061 0.000001 -0.000065 -0.000027 0.000132 0.000432 13 14 15 16 17 18 1 C 0.360620 -0.030269 -0.000047 -0.016249 -0.033794 -0.000086 2 C -0.032473 0.367223 -0.000047 -0.033794 -0.016249 -0.000086 3 C 0.001133 -0.025572 0.000408 0.343219 -0.048107 0.002649 4 C 0.000968 -0.004543 0.001171 -0.026687 -0.028431 0.001422 5 C 0.005205 0.002201 0.001171 -0.028431 -0.026687 0.001422 6 C -0.036319 0.001518 0.000408 -0.048107 0.343219 0.002649 7 H -0.036783 -0.009863 0.000002 0.000220 0.003783 0.000001 8 H -0.008683 -0.036783 -0.000008 -0.005205 0.001435 -0.000003 9 H -0.000157 -0.002562 -0.000365 -0.037270 0.005480 0.000090 10 H 0.000018 0.000506 -0.000082 0.002309 0.000063 0.000313 11 H -0.000170 -0.000009 -0.000082 0.000063 0.002309 0.000313 12 H -0.001858 -0.000133 -0.000365 0.005480 -0.037270 0.000090 13 H 0.605968 0.004279 -0.000008 0.001435 -0.005205 -0.000003 14 H 0.004279 0.583397 0.000002 0.003783 0.000220 0.000001 15 C -0.000008 0.000002 4.639604 -0.059602 -0.059602 0.358833 16 C 0.001435 0.003783 -0.059602 4.892629 0.331144 0.001235 17 C -0.005205 0.000220 -0.059602 0.331144 4.892629 0.001235 18 H -0.000003 0.000001 0.358833 0.001235 0.001235 0.673620 19 H -0.000441 -0.000230 0.006309 0.365725 -0.034798 -0.000527 20 H 0.006535 0.000020 0.006309 -0.034798 0.365725 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069858 22 O 0.000001 -0.000061 0.264797 0.246286 -0.036360 -0.049626 23 O 0.000069 0.000001 0.264797 -0.036360 0.246286 -0.049626 19 20 21 22 23 1 C 0.000491 0.000160 0.000014 0.000215 0.002811 2 C 0.000160 0.000491 0.000014 0.002811 0.000215 3 C -0.064674 0.002838 -0.000444 -0.049861 0.000024 4 C 0.005960 0.000872 0.000368 0.005344 -0.000935 5 C 0.000872 0.005960 0.000368 -0.000935 0.005344 6 C 0.002838 -0.064674 -0.000444 0.000024 -0.049861 7 H 0.000020 -0.000230 0.000000 0.000001 -0.000061 8 H 0.006535 -0.000441 0.000000 0.000069 0.000001 9 H -0.003932 -0.000193 -0.000004 0.000432 -0.000065 10 H -0.000173 0.000019 -0.000003 0.000132 -0.000027 11 H 0.000019 -0.000173 -0.000003 -0.000027 0.000132 12 H -0.000193 -0.003932 -0.000004 -0.000065 0.000432 13 H -0.000441 0.006535 0.000000 0.000001 0.000069 14 H -0.000230 0.000020 0.000000 -0.000061 0.000001 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365725 -0.034798 0.003252 0.246286 -0.036360 17 C -0.034798 0.365725 0.003252 -0.036360 0.246286 18 H -0.000527 -0.000527 -0.069858 -0.049626 -0.049626 19 H 0.627301 -0.005568 0.000260 -0.041650 0.002296 20 H -0.005568 0.627301 0.000260 0.002296 -0.041650 21 H 0.000260 0.000260 0.627353 -0.034085 -0.034085 22 O -0.041650 0.002296 -0.034085 8.247638 -0.048661 23 O 0.002296 -0.041650 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C -0.276459 2 C -0.276459 3 C -0.147984 4 C -0.113997 5 C -0.113997 6 C -0.147984 7 H 0.146875 8 H 0.135870 9 H 0.131865 10 H 0.131078 11 H 0.131078 12 H 0.131865 13 H 0.135870 14 H 0.146875 15 C 0.211413 16 C 0.129724 17 C 0.129724 18 H 0.126466 19 H 0.133402 20 H 0.133402 21 H 0.138805 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C 0.006286 3 C -0.016118 4 C 0.017080 5 C 0.017080 6 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C 0.091033 2 C 0.091033 3 C 0.049085 4 C -0.035101 5 C -0.035101 6 C 0.049085 7 H -0.040329 8 H -0.042335 9 H -0.043183 10 H 0.011830 11 H 0.011830 12 H -0.043183 13 H -0.042335 14 H -0.040329 15 C 0.839486 16 C 0.434934 17 C 0.434934 18 H -0.093063 19 H -0.070862 20 H -0.070862 21 H -0.079993 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.008369 3 C 0.005902 4 C -0.023271 5 C -0.023271 6 C 0.005902 15 C 0.666430 16 C 0.364072 17 C 0.364072 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3697 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7047 YYYY= -445.6099 ZZZZ= -349.6680 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0536 XXZZ= -222.8160 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749064371799D+02 E-N=-2.515053398465D+03 KE= 4.960199745006D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498669 17 O -0.742103 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385348 22 O -0.528678 1.004352 23 O -0.499175 1.573285 24 O -0.497108 1.188451 25 O -0.482779 1.455072 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552679 32 O -0.380534 1.272571 33 O -0.377141 1.418576 34 O -0.348714 1.567189 35 O -0.344940 1.574102 36 O -0.325572 2.237086 37 O -0.309059 1.459703 38 O -0.302317 1.580020 39 O -0.261940 1.612201 40 O -0.257652 2.138164 41 O -0.232181 1.732971 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288853 45 V 0.116761 0.925707 46 V 0.126805 1.647529 47 V 0.139418 1.036991 48 V 0.145293 1.227536 49 V 0.145501 1.326053 50 V 0.161939 1.279272 51 V 0.163582 1.437122 52 V 0.165199 1.462194 53 V 0.184129 1.231462 54 V 0.185445 1.244467 55 V 0.195132 1.330529 56 V 0.206792 1.720928 57 V 0.211609 1.642408 58 V 0.224739 1.678904 59 V 0.228396 1.345009 60 V 0.238405 2.262701 61 V 0.239834 1.342931 62 V 0.256817 1.671849 63 V 0.284356 1.908815 64 V 0.316902 2.134026 65 V 0.344926 1.940992 66 V 0.412314 2.084194 67 V 0.414580 2.306781 68 V 0.482693 1.591793 69 V 0.507009 2.120532 70 V 0.527164 1.955142 71 V 0.535601 1.884546 72 V 0.540798 2.627006 73 V 0.559943 2.117042 74 V 0.564685 2.336905 75 V 0.581442 1.864691 76 V 0.596313 2.428204 77 V 0.607635 2.275309 78 V 0.616797 2.488703 79 V 0.637086 2.072862 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258097 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483146 89 V 0.817738 2.356041 90 V 0.825673 2.815877 91 V 0.838850 2.570423 92 V 0.841881 2.706112 93 V 0.854249 2.520604 94 V 0.856024 2.398268 95 V 0.857284 2.699940 96 V 0.876614 2.743623 97 V 0.888610 2.396606 98 V 0.889500 2.818866 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931548 2.697239 102 V 0.948392 2.792770 103 V 0.962358 2.762709 104 V 0.964047 2.503742 105 V 0.977223 2.597604 106 V 1.008643 2.595913 107 V 1.070069 2.655776 108 V 1.107315 2.604103 109 V 1.108402 2.749566 110 V 1.147202 2.600383 111 V 1.178598 2.470600 112 V 1.195583 2.769843 113 V 1.215934 2.252884 114 V 1.272005 2.385674 115 V 1.284792 2.421366 116 V 1.300879 2.671125 117 V 1.385274 2.960370 118 V 1.393039 2.854087 119 V 1.479627 2.625836 120 V 1.495970 2.645313 121 V 1.503248 2.698774 122 V 1.566463 2.836015 123 V 1.618787 2.806167 124 V 1.636166 2.820497 125 V 1.681342 2.894473 126 V 1.707063 3.007277 127 V 1.707861 2.953002 128 V 1.712531 3.023376 129 V 1.746572 3.099278 130 V 1.749882 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075322 133 V 1.834617 3.160421 134 V 1.851491 3.053066 135 V 1.865302 3.147534 136 V 1.878027 3.566525 137 V 1.928308 3.416691 138 V 1.957434 3.268096 139 V 1.959291 3.421997 140 V 1.999322 3.447024 141 V 2.013071 3.952872 142 V 2.026600 3.614264 143 V 2.043207 3.410283 144 V 2.045763 3.629238 145 V 2.059921 3.704476 146 V 2.110503 3.472697 147 V 2.117961 3.452022 148 V 2.137187 3.626197 149 V 2.218585 3.817087 150 V 2.222344 3.630896 151 V 2.245368 3.718421 152 V 2.250940 3.954261 153 V 2.282063 3.635570 154 V 2.285167 3.656079 155 V 2.310644 3.676152 156 V 2.364173 3.797311 157 V 2.417373 3.754907 158 V 2.420580 3.906935 159 V 2.446787 3.920769 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967512 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334970 166 V 2.667281 4.166692 167 V 2.674616 4.225478 168 V 2.696777 4.184089 169 V 2.699856 4.172213 170 V 2.702998 4.205269 171 V 2.743157 4.380077 172 V 2.819707 4.336332 173 V 2.843540 4.520624 174 V 2.878590 4.677368 175 V 2.888330 4.567132 176 V 2.937283 4.677533 177 V 2.970388 4.504517 178 V 3.145815 5.105372 179 V 4.028668 10.807894 180 V 4.182259 10.211086 181 V 4.204134 10.679782 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418461 10.691714 185 V 4.422059 10.511251 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723815 11.154857 189 V 4.981174 11.893039 Total kinetic energy from orbitals= 4.960199745006D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 -5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8811 -0.0003 0.0005 0.0008 8.7588 9.6940 Low frequencies --- 82.0113 179.8613 221.6556 Diagonal vibrational polarizability: 11.8388819 3.6652509 7.4614600 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 -- 82.0111 179.8566 221.6552 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1528 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.11 0.01 0.00 0.05 0.08 0.00 0.13 2 6 0.00 -0.07 0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 3 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 5 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 6 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 7 1 0.05 0.00 -0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 8 1 0.10 -0.22 0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 9 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 10 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 11 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 12 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 13 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 0.38 0.17 0.22 14 1 -0.05 0.00 0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 15 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 17 6 -0.03 0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 18 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 19 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 20 1 -0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 21 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 22 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 23 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 223.0773 340.8093 349.4030 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9125 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 2 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 5 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 6 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 7 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 8 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 9 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 10 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 11 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 12 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 13 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 14 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 17 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 18 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 19 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 20 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 21 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 22 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 23 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3571 482.8091 568.3994 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 0.04 0.08 -0.04 2 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 -0.04 0.08 0.04 3 6 0.13 -0.05 0.05 0.15 0.02 0.01 0.03 -0.05 0.16 4 6 0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 -0.16 0.14 5 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 -0.16 -0.14 6 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 -0.03 -0.05 -0.16 7 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 -0.10 0.07 0.19 8 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 -0.30 0.09 0.03 9 1 0.01 -0.05 0.04 0.22 0.01 0.01 0.06 -0.06 -0.05 10 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 -0.03 0.22 11 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 -0.03 -0.22 12 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 -0.06 -0.06 0.05 13 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 0.30 0.09 -0.03 14 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 0.10 0.07 -0.19 15 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 0.08 0.07 0.05 -0.03 0.00 0.10 0.09 0.04 0.08 17 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 -0.09 0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 19 1 0.15 0.04 0.06 -0.04 0.04 0.09 0.21 -0.03 0.12 20 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 -0.21 -0.03 -0.12 21 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 -0.13 0.00 22 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 0.10 0.07 -0.03 23 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 -0.10 0.07 0.03 10 11 12 A A A Frequencies -- 641.3395 652.8394 733.9143 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 2 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 3 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 4 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 5 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 6 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 7 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 8 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 9 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 10 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 11 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 12 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 13 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 14 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 17 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 18 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 19 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 20 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 23 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 744.3301 791.6753 812.5848 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8488 4.4202 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 2 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 3 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 5 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 6 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 7 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 8 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 9 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 10 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 11 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 12 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 13 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 14 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 15 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 17 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 18 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 20 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 21 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 22 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 23 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7071 859.3926 865.8225 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 2 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 3 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 4 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 5 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 6 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 7 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 8 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 9 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 10 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 11 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 12 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 13 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 14 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 15 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 16 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 17 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 18 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 19 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 20 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 21 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 22 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 23 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8048 971.3702 Red. masses -- 2.3683 2.3705 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2324 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 2 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 3 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 4 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 5 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 6 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 7 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 8 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 9 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 10 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 11 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 12 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 13 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 14 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 20 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 21 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 23 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5431 999.6209 1003.2437 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1163 9.9726 3.6494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 2 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 3 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 4 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 5 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 6 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 7 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 8 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 9 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 10 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 11 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 12 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 13 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 14 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 18 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 21 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 22 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 23 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0223 1050.6203 1055.8824 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1461 8.9825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 2 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 5 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 6 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 7 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 8 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 9 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 10 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 11 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 12 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 13 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 14 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 17 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 18 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 19 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 20 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 22 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 23 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.6999 1114.8392 1140.4484 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0138 0.1832 165.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 2 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 3 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 5 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 6 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 7 1 0.04 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 8 1 0.00 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 9 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 10 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 11 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 12 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 13 1 0.00 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 14 1 -0.04 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 17 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 18 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 19 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 20 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 21 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 22 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 23 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8561 1175.9753 1195.8854 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4152 112.9468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 2 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 3 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 7 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 8 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 9 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 10 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 11 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 12 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 13 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 14 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 15 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 17 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 18 1 -0.05 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 19 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 20 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 21 1 0.02 0.00 -0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 22 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 23 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 34 35 36 A A A Frequencies -- 1212.2296 1223.0186 1262.4158 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 2 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 3 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.10 0.06 0.05 0.00 0.01 0.00 -0.09 0.38 0.01 8 1 0.30 0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 0.08 9 1 -0.21 0.04 0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 10 1 0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 11 1 0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 12 1 -0.21 -0.04 0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 13 1 0.30 -0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 -0.08 14 1 -0.10 -0.06 0.05 0.00 0.01 0.00 0.09 0.38 -0.01 15 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 18 1 -0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 19 1 -0.02 -0.02 0.01 -0.01 0.09 -0.03 -0.10 -0.17 0.03 20 1 -0.02 0.02 0.01 0.01 0.09 0.03 0.10 -0.17 -0.03 21 1 0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 -0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8314 1284.1747 1326.5216 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 2 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 3 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 5 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 6 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 7 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 8 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 9 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 10 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 11 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 12 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 13 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 14 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 17 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 18 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 20 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 21 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2453 1357.9293 1359.2488 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 2.5664 0.3598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 2 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 3 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 5 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 6 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 7 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 8 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 9 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 10 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 11 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 12 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 13 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 14 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 17 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 20 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 21 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 22 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 23 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1369.1235 1377.1701 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 2 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 3 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 5 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 6 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 7 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 8 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 9 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 10 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 11 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 12 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 13 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 14 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 17 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 19 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 20 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 22 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 23 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9338 1457.1120 1517.7673 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 2 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 4 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 7 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 8 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 9 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 10 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 11 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 13 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 14 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 17 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 18 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 20 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 21 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 22 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6861 1693.7276 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5013 4.5879 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 7 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 8 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 9 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 12 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 13 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 15 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 21 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0878 3042.4299 3046.0032 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7866 1.1461 32.8092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.02 0.03 2 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.13 0.06 0.10 0.14 0.06 0.10 8 1 0.00 0.00 0.00 -0.02 0.17 0.46 -0.02 0.15 0.42 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 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 -0.08 0.00 13 1 0.00 0.00 0.00 0.02 0.17 -0.46 0.02 0.15 -0.42 14 1 0.00 0.00 0.00 -0.13 0.06 -0.10 -0.14 0.06 -0.10 15 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 18 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.04 0.04 -0.18 -0.44 -0.03 0.19 0.47 20 1 0.00 -0.01 0.04 -0.04 -0.18 0.44 0.03 0.19 -0.47 21 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9053 3061.7886 3075.8335 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0202 102.5433 88.4863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 2 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 8 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 9 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 14 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 17 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 18 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 19 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 20 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 21 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4886 3098.4045 3099.9999 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4472 68.4000 10.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 2 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 8 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 9 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 10 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 11 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 12 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 13 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 14 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 20 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2467 3185.5551 3207.7012 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5170 7.6402 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 10 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 11 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 12 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 13 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378641552.738411703.80921 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.77 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150379D-76 -76.822813 -176.891064 Total V=0 0.147912D+16 15.170004 34.930225 Vib (Bot) 0.372548D-90 -90.428817 -208.220047 Vib (Bot) 1 0.251037D+01 0.399739 0.920432 Vib (Bot) 2 0.111678D+01 0.047969 0.110452 Vib (Bot) 3 0.891773D+00 -0.049746 -0.114544 Vib (Bot) 4 0.885554D+00 -0.052785 -0.121541 Vib (Bot) 5 0.544557D+00 -0.263957 -0.607783 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433786D+00 -0.362725 -0.835205 Vib (Bot) 8 0.345568D+00 -0.461467 -1.062567 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366437D+02 1.563999 3.601242 Vib (V=0) 1 0.305968D+01 0.485677 1.118311 Vib (V=0) 2 0.172360D+01 0.236437 0.544417 Vib (V=0) 3 0.152238D+01 0.182523 0.420274 Vib (V=0) 4 0.151696D+01 0.180974 0.416708 Vib (V=0) 5 0.123928D+01 0.093171 0.214535 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547552D+06 5.738425 13.213212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011425 -0.000031724 0.000010940 2 6 -0.000011426 0.000031724 0.000010939 3 6 0.000002653 0.000024378 -0.000058596 4 6 0.000001308 -0.000043484 0.000021285 5 6 0.000001303 0.000043484 0.000021285 6 6 0.000002654 -0.000024378 -0.000058596 7 1 0.000009835 0.000003094 -0.000003533 8 1 0.000003117 -0.000002567 0.000004486 9 1 0.000002276 -0.000015102 0.000005306 10 1 0.000001133 0.000011022 0.000005376 11 1 0.000001134 -0.000011022 0.000005376 12 1 0.000002276 0.000015102 0.000005306 13 1 0.000003117 0.000002567 0.000004486 14 1 0.000009835 -0.000003095 -0.000003533 15 6 -0.000003679 0.000000003 -0.000061004 16 6 -0.000056021 -0.000081361 -0.000014375 17 6 -0.000056021 0.000081361 -0.000014375 18 1 0.000009870 0.000000000 -0.000002504 19 1 -0.000008545 -0.000006858 0.000004953 20 1 -0.000008544 0.000006858 0.000004953 21 1 0.000015854 0.000000000 0.000024602 22 8 0.000044648 -0.000012495 0.000043613 23 8 0.000044646 0.000012492 0.000043611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081361 RMS 0.000026765 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066406 RMS 0.000011576 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014770 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R2 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R3 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R4 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R5 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R6 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R7 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R8 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R11 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R12 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R17 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A2 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A3 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A4 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A5 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A6 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A7 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A8 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A9 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A10 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A11 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A12 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A13 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A14 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A15 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A16 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A17 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A18 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A19 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A20 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A21 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A22 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A23 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A24 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A27 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A28 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A29 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.92123 -0.00002 0.00000 -0.00025 -0.00025 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D3 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D4 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D5 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D10 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D11 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D12 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D13 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D14 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D15 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D16 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D17 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D18 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D19 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D22 -3.07827 0.00000 0.00000 0.00000 0.00000 -3.07828 D23 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D26 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D27 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D28 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D29 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D30 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D31 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D32 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D33 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D34 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D35 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D36 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D37 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D38 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D39 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D40 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D41 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D42 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D45 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D48 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D49 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D50 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D51 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D52 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D53 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D54 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D55 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D56 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D57 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D58 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D59 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D60 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D61 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D62 -1.73778 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D63 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D64 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D65 1.73778 0.00000 0.00000 0.00061 0.00061 1.73839 D66 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D67 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86417 0.00001 0.00000 0.00046 0.00046 1.86462 D78 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D79 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D80 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D81 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D82 2.30601 -0.00001 0.00000 -0.00038 -0.00038 2.30562 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.037927D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.556 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5573 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0974 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.511 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3387 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.3727 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.98 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.8462 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.224 -DE/DX = 0.0 ! ! A5 A(6,1,13) 109.5384 -DE/DX = 0.0 ! ! A6 A(7,1,13) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3727 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.8462 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.98 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.5384 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.224 -DE/DX = 0.0 ! ! A12 A(8,2,14) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.2598 -DE/DX = 0.0 ! ! A14 A(2,3,9) 111.0691 -DE/DX = 0.0 ! ! A15 A(2,3,16) 106.0768 -DE/DX = 0.0 ! ! A16 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.8345 -DE/DX = 0.0 ! ! A18 A(9,3,16) 109.7825 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4404 -DE/DX = 0.0 ! ! A20 A(3,4,10) 121.5124 -DE/DX = 0.0 ! ! A21 A(5,4,10) 124.0472 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.4404 -DE/DX = 0.0 ! ! A23 A(4,5,11) 124.0472 -DE/DX = 0.0 ! ! A24 A(6,5,11) 121.5124 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2598 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.0691 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.0768 -DE/DX = 0.0 ! ! A28 A(5,6,12) 112.5825 -DE/DX = 0.0 ! ! A29 A(5,6,17) 108.8345 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7825 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0782 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5276 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0351 -DE/DX = 0.0 ! ! A37 A(3,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3555 -DE/DX = 0.0 ! ! A39 A(3,16,22) 113.7506 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9964 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2743 -DE/DX = 0.0 ! ! A43 A(6,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(6,17,20) 109.3555 -DE/DX = 0.0 ! ! A45 A(6,17,23) 113.7506 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2743 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.8797 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -120.5731 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 120.5731 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -118.5472 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -120.8797 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 118.5472 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.7007 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 178.7879 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -61.9709 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -66.9376 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 57.1496 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 176.3907 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 176.3722 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -59.5406 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 59.7005 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -54.7007 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -178.7879 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 61.9709 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -176.3722 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 59.5406 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) -59.7005 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 66.9376 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -57.1496 -DE/DX = 0.0 ! ! D27 D(14,2,3,16) -176.3907 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 57.7489 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -122.2999 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -179.0751 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 0.8761 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -57.1266 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) 122.8246 -DE/DX = 0.0 ! ! D34 D(2,3,16,17) -62.068 -DE/DX = 0.0 ! ! D35 D(2,3,16,19) 61.0057 -DE/DX = 0.0 ! ! D36 D(2,3,16,22) -179.098 -DE/DX = 0.0 ! ! D37 D(4,3,16,17) 54.2165 -DE/DX = 0.0 ! ! D38 D(4,3,16,19) 177.2902 -DE/DX = 0.0 ! ! D39 D(4,3,16,22) -62.8135 -DE/DX = 0.0 ! ! D40 D(9,3,16,17) 177.8495 -DE/DX = 0.0 ! ! D41 D(9,3,16,19) -59.0768 -DE/DX = 0.0 ! ! D42 D(9,3,16,22) 60.8195 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 179.9497 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -179.9497 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.7489 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 179.0751 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 57.1266 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 122.2999 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -0.8761 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -122.8246 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 62.068 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -61.0057 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) 179.098 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -54.2165 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -177.2902 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) 62.8135 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 59.0768 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) -60.8195 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -99.5672 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 139.4502 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 21.4767 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 99.5672 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -139.4502 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -21.4767 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) -122.4586 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 116.0454 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) 122.4586 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -116.0454 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) 106.8088 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -12.8628 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -132.1245 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) -106.8088 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 12.8628 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 40 minutes 23.5 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:39:30 2016.