Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567444/Gau-23267.inp" -scrdir="/scratch/webmo-5066/567444/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23268. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %MEM=12GB ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C16H12O3 cis-3,4-methylenedioxychalcone --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 4 B5 5 A4 1 D3 0 C 6 B6 4 A5 5 D4 0 C 7 B7 6 A6 4 D5 0 C 3 B8 4 A7 5 D6 0 H 9 B9 3 A8 4 D7 0 C 8 B10 9 A9 3 D8 0 O 11 B11 8 A10 9 D9 0 C 11 B12 8 A11 9 D10 0 C 13 B13 11 A12 8 D11 0 C 14 B14 13 A13 11 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 14 D22 0 H 14 B25 13 A24 11 D23 0 H 13 B26 11 A25 8 D24 0 H 7 B27 8 A26 9 D25 0 H 6 B28 7 A27 8 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.4327 B2 1.37639 B3 1.39317 B4 1.43675 B5 1.38151 B6 1.40201 B7 1.40218 B8 1.37655 B9 1.08447 B10 1.48971 B11 1.22919 B12 1.48166 B13 1.35407 B14 1.46564 B15 1.40743 B16 1.39259 B17 1.39697 B18 1.39476 B19 1.3926 B20 1.08731 B21 1.08592 B22 1.08601 B23 1.08617 B24 1.0813 B25 1.09094 B26 1.08795 B27 1.08567 B28 1.08455 B29 1.09586 B30 1.08781 A1 104.1254 A2 109.39267 A3 107.46393 A4 128.04462 A5 116.54309 A6 121.36345 A7 122.19511 A8 123.09014 A9 117.82793 A10 120.42014 A11 116.43758 A12 130.26328 A13 133.99135 A14 125.79755 A15 120.19848 A16 120.90811 A17 119.49324 A18 119.80552 A19 119.59453 A20 120.20965 A21 120.24394 A22 119.34259 A23 119.87136 A24 113.74851 A25 113.89665 A26 119.32592 A27 122.10911 A28 109.19633 A29 109.40035 D1 14.05222 D2 -22.43418 D3 169.15161 D4 176.79822 D5 0.42452 D6 -177.81369 D7 -179.34414 D8 -177.7336 D9 18.80015 D10 -158.43512 D11 -145.98766 D12 5.76051 D13 -5.87602 D14 177.50807 D15 0.62633 D16 0.04311 D17 -0.47094 D18 -179.29146 D19 179.64131 D20 179.53369 D21 179.96292 D22 -4.507 D23 -178.73504 D24 33.56201 D25 -178.47475 D26 -179.5326 D27 95.57892 D28 -140.97648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4327 estimate D2E/DX2 ! ! R2 R(1,5) 1.4368 estimate D2E/DX2 ! ! R3 R(1,30) 1.0959 estimate D2E/DX2 ! ! R4 R(1,31) 1.0878 estimate D2E/DX2 ! ! R5 R(2,3) 1.3764 estimate D2E/DX2 ! ! R6 R(3,4) 1.3932 estimate D2E/DX2 ! ! R7 R(3,9) 1.3766 estimate D2E/DX2 ! ! R8 R(4,5) 1.3731 estimate D2E/DX2 ! ! R9 R(4,6) 1.3815 estimate D2E/DX2 ! ! R10 R(6,7) 1.402 estimate D2E/DX2 ! ! R11 R(6,29) 1.0846 estimate D2E/DX2 ! ! R12 R(7,8) 1.4022 estimate D2E/DX2 ! ! R13 R(7,28) 1.0857 estimate D2E/DX2 ! ! R14 R(8,9) 1.4099 estimate D2E/DX2 ! ! R15 R(8,11) 1.4897 estimate D2E/DX2 ! ! R16 R(9,10) 1.0845 estimate D2E/DX2 ! ! R17 R(11,12) 1.2292 estimate D2E/DX2 ! ! R18 R(11,13) 1.4817 estimate D2E/DX2 ! ! R19 R(13,14) 1.3541 estimate D2E/DX2 ! ! R20 R(13,27) 1.088 estimate D2E/DX2 ! ! R21 R(14,15) 1.4656 estimate D2E/DX2 ! ! R22 R(14,26) 1.0909 estimate D2E/DX2 ! ! R23 R(15,16) 1.4074 estimate D2E/DX2 ! ! R24 R(15,20) 1.4081 estimate D2E/DX2 ! ! R25 R(16,17) 1.3926 estimate D2E/DX2 ! ! R26 R(16,25) 1.0813 estimate D2E/DX2 ! ! R27 R(17,18) 1.397 estimate D2E/DX2 ! ! R28 R(17,24) 1.0862 estimate D2E/DX2 ! ! R29 R(18,19) 1.3948 estimate D2E/DX2 ! ! R30 R(18,23) 1.086 estimate D2E/DX2 ! ! R31 R(19,20) 1.3926 estimate D2E/DX2 ! ! R32 R(19,22) 1.0859 estimate D2E/DX2 ! ! R33 R(20,21) 1.0873 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.4639 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.1963 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.4003 estimate D2E/DX2 ! ! A4 A(5,1,30) 108.9314 estimate D2E/DX2 ! ! A5 A(5,1,31) 109.2821 estimate D2E/DX2 ! ! A6 A(30,1,31) 112.4399 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.1254 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.3927 estimate D2E/DX2 ! ! A9 A(2,3,9) 128.3577 estimate D2E/DX2 ! ! A10 A(4,3,9) 122.1951 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.7205 estimate D2E/DX2 ! ! A12 A(3,4,6) 122.1788 estimate D2E/DX2 ! ! A13 A(5,4,6) 128.0446 estimate D2E/DX2 ! ! A14 A(1,5,4) 104.014 estimate D2E/DX2 ! ! A15 A(4,6,7) 116.5431 estimate D2E/DX2 ! ! A16 A(4,6,29) 121.3478 estimate D2E/DX2 ! ! A17 A(7,6,29) 122.1091 estimate D2E/DX2 ! ! A18 A(6,7,8) 121.3635 estimate D2E/DX2 ! ! A19 A(6,7,28) 119.2894 estimate D2E/DX2 ! ! A20 A(8,7,28) 119.3259 estimate D2E/DX2 ! ! A21 A(7,8,9) 121.2055 estimate D2E/DX2 ! ! A22 A(7,8,11) 120.9141 estimate D2E/DX2 ! ! A23 A(9,8,11) 117.8279 estimate D2E/DX2 ! ! A24 A(3,9,8) 116.511 estimate D2E/DX2 ! ! A25 A(3,9,10) 123.0901 estimate D2E/DX2 ! ! A26 A(8,9,10) 120.3989 estimate D2E/DX2 ! ! A27 A(8,11,12) 120.4201 estimate D2E/DX2 ! ! A28 A(8,11,13) 116.4376 estimate D2E/DX2 ! ! A29 A(12,11,13) 123.0808 estimate D2E/DX2 ! ! A30 A(11,13,14) 130.2633 estimate D2E/DX2 ! ! A31 A(11,13,27) 113.8967 estimate D2E/DX2 ! ! A32 A(14,13,27) 115.8387 estimate D2E/DX2 ! ! A33 A(13,14,15) 133.9914 estimate D2E/DX2 ! ! A34 A(13,14,26) 113.7485 estimate D2E/DX2 ! ! A35 A(15,14,26) 112.1348 estimate D2E/DX2 ! ! A36 A(14,15,16) 125.7975 estimate D2E/DX2 ! ! A37 A(14,15,20) 115.9308 estimate D2E/DX2 ! ! A38 A(16,15,20) 118.2528 estimate D2E/DX2 ! ! A39 A(15,16,17) 120.1985 estimate D2E/DX2 ! ! A40 A(15,16,25) 119.8714 estimate D2E/DX2 ! ! A41 A(17,16,25) 119.8995 estimate D2E/DX2 ! ! A42 A(16,17,18) 120.9081 estimate D2E/DX2 ! ! A43 A(16,17,24) 119.3426 estimate D2E/DX2 ! ! A44 A(18,17,24) 119.746 estimate D2E/DX2 ! ! A45 A(17,18,19) 119.4932 estimate D2E/DX2 ! ! A46 A(17,18,23) 120.2439 estimate D2E/DX2 ! ! A47 A(19,18,23) 120.2608 estimate D2E/DX2 ! ! A48 A(18,19,20) 119.8055 estimate D2E/DX2 ! ! A49 A(18,19,22) 120.2096 estimate D2E/DX2 ! ! A50 A(20,19,22) 119.9847 estimate D2E/DX2 ! ! A51 A(15,20,19) 121.3361 estimate D2E/DX2 ! ! A52 A(15,20,21) 119.0677 estimate D2E/DX2 ! ! A53 A(19,20,21) 119.5945 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -22.4342 estimate D2E/DX2 ! ! D2 D(30,1,2,3) 95.5789 estimate D2E/DX2 ! ! D3 D(31,1,2,3) -140.9765 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 22.247 estimate D2E/DX2 ! ! D5 D(30,1,5,4) -95.9375 estimate D2E/DX2 ! ! D6 D(31,1,5,4) 140.8655 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 14.0522 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -168.6216 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -0.2912 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 177.1876 estimate D2E/DX2 ! ! D11 D(9,3,4,5) -177.8137 estimate D2E/DX2 ! ! D12 D(9,3,4,6) -0.3348 estimate D2E/DX2 ! ! D13 D(2,3,9,8) -176.4297 estimate D2E/DX2 ! ! D14 D(2,3,9,10) 3.6366 estimate D2E/DX2 ! ! D15 D(4,3,9,8) 0.5896 estimate D2E/DX2 ! ! D16 D(4,3,9,10) -179.3441 estimate D2E/DX2 ! ! D17 D(3,4,5,1) -13.5581 estimate D2E/DX2 ! ! D18 D(6,4,5,1) 169.1516 estimate D2E/DX2 ! ! D19 D(3,4,6,7) -0.1878 estimate D2E/DX2 ! ! D20 D(3,4,6,29) 179.7697 estimate D2E/DX2 ! ! D21 D(5,4,6,7) 176.7982 estimate D2E/DX2 ! ! D22 D(5,4,6,29) -3.2443 estimate D2E/DX2 ! ! D23 D(4,6,7,8) 0.4245 estimate D2E/DX2 ! ! D24 D(4,6,7,28) 178.7382 estimate D2E/DX2 ! ! D25 D(29,6,7,8) -179.5326 estimate D2E/DX2 ! ! D26 D(29,6,7,28) -1.2189 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -0.1616 estimate D2E/DX2 ! ! D28 D(6,7,8,11) 177.1459 estimate D2E/DX2 ! ! D29 D(28,7,8,9) -178.4747 estimate D2E/DX2 ! ! D30 D(28,7,8,11) -1.1672 estimate D2E/DX2 ! ! D31 D(7,8,9,3) -0.3456 estimate D2E/DX2 ! ! D32 D(7,8,9,10) 179.59 estimate D2E/DX2 ! ! D33 D(11,8,9,3) -177.7336 estimate D2E/DX2 ! ! D34 D(11,8,9,10) 2.202 estimate D2E/DX2 ! ! D35 D(7,8,11,12) -158.5959 estimate D2E/DX2 ! ! D36 D(7,8,11,13) 24.1688 estimate D2E/DX2 ! ! D37 D(9,8,11,12) 18.8002 estimate D2E/DX2 ! ! D38 D(9,8,11,13) -158.4351 estimate D2E/DX2 ! ! D39 D(8,11,13,14) -145.9877 estimate D2E/DX2 ! ! D40 D(8,11,13,27) 33.562 estimate D2E/DX2 ! ! D41 D(12,11,13,14) 36.8578 estimate D2E/DX2 ! ! D42 D(12,11,13,27) -143.5926 estimate D2E/DX2 ! ! D43 D(11,13,14,15) 5.7605 estimate D2E/DX2 ! ! D44 D(11,13,14,26) -178.735 estimate D2E/DX2 ! ! D45 D(27,13,14,15) -173.782 estimate D2E/DX2 ! ! D46 D(27,13,14,26) 1.7224 estimate D2E/DX2 ! ! D47 D(13,14,15,16) -5.876 estimate D2E/DX2 ! ! D48 D(13,14,15,20) 172.5111 estimate D2E/DX2 ! ! D49 D(26,14,15,16) 178.5661 estimate D2E/DX2 ! ! D50 D(26,14,15,20) -3.0468 estimate D2E/DX2 ! ! D51 D(14,15,16,17) 177.5081 estimate D2E/DX2 ! ! D52 D(14,15,16,25) -4.507 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -0.8452 estimate D2E/DX2 ! ! D54 D(20,15,16,25) 177.1397 estimate D2E/DX2 ! ! D55 D(14,15,20,19) -178.0938 estimate D2E/DX2 ! ! D56 D(14,15,20,21) 1.4357 estimate D2E/DX2 ! ! D57 D(16,15,20,19) 0.4211 estimate D2E/DX2 ! ! D58 D(16,15,20,21) 179.9506 estimate D2E/DX2 ! ! D59 D(15,16,17,18) 0.6263 estimate D2E/DX2 ! ! D60 D(15,16,17,24) 179.9629 estimate D2E/DX2 ! ! D61 D(25,16,17,18) -177.358 estimate D2E/DX2 ! ! D62 D(25,16,17,24) 1.9786 estimate D2E/DX2 ! ! D63 D(16,17,18,19) 0.0431 estimate D2E/DX2 ! ! D64 D(16,17,18,23) 179.5337 estimate D2E/DX2 ! ! D65 D(24,17,18,19) -179.2908 estimate D2E/DX2 ! ! D66 D(24,17,18,23) 0.1997 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -0.4709 estimate D2E/DX2 ! ! D68 D(17,18,19,22) 179.6413 estimate D2E/DX2 ! ! D69 D(23,18,19,20) -179.9614 estimate D2E/DX2 ! ! D70 D(23,18,19,22) 0.1508 estimate D2E/DX2 ! ! D71 D(18,19,20,15) 0.2356 estimate D2E/DX2 ! ! D72 D(18,19,20,21) -179.2915 estimate D2E/DX2 ! ! D73 D(22,19,20,15) -179.8764 estimate D2E/DX2 ! ! D74 D(22,19,20,21) 0.5965 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 170 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.432698 3 6 0 1.334777 0.000000 1.768600 4 6 0 2.094487 0.319078 0.645236 5 8 0 1.266803 0.523023 -0.431177 6 6 0 3.468807 0.449083 0.699143 7 6 0 4.068656 0.246916 1.950118 8 6 0 3.306300 -0.079135 3.080871 9 6 0 1.904943 -0.212957 3.003291 10 1 0 1.328796 -0.472063 3.884761 11 6 0 3.959614 -0.353614 4.391241 12 8 0 3.373226 -1.001971 5.255351 13 6 0 5.298423 0.246064 4.599312 14 6 0 6.370362 -0.221625 5.281742 15 6 0 6.672375 -1.484322 5.961808 16 6 0 5.773904 -2.550064 6.156216 17 6 0 6.200803 -3.722032 6.775540 18 6 0 7.516502 -3.857925 7.224984 19 6 0 8.413749 -2.804300 7.051281 20 6 0 7.993874 -1.633760 6.424493 21 1 0 8.699306 -0.818974 6.280509 22 1 0 9.437638 -2.895198 7.401425 23 1 0 7.835871 -4.773860 7.713341 24 1 0 5.495557 -4.535535 6.919057 25 1 0 4.741196 -2.445940 5.853109 26 1 0 7.223646 0.458116 5.279021 27 1 0 5.428563 1.212091 4.116092 28 1 0 5.148352 0.317795 2.039114 29 1 0 4.047448 0.694347 -0.184757 30 1 0 -0.100612 -1.030027 -0.360326 31 1 0 -0.797122 0.646038 -0.361335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432698 0.000000 3 C 2.215756 1.376394 0.000000 4 C 2.214727 2.260261 1.393168 0.000000 5 O 1.436752 2.313519 2.262121 1.373069 0.000000 6 C 3.566946 3.573850 2.428888 1.381508 2.476270 7 C 4.518616 4.108850 2.751001 2.367545 3.687436 8 C 4.519917 3.695181 2.369646 2.749433 4.105682 9 C 3.562852 2.478089 1.376555 2.424750 3.569938 10 H 4.132785 2.828632 2.168183 3.421507 4.429600 11 C 5.923393 4.955458 3.727340 4.238369 5.592445 12 O 6.324660 5.195699 4.161329 4.963216 6.252938 13 C 7.020506 6.177482 4.876881 5.089720 6.452634 14 C 8.278129 7.446191 6.143972 6.330296 7.696639 15 C 9.070113 8.199795 6.948104 7.243980 8.609291 16 C 8.817017 7.883680 6.742392 7.220871 8.552869 17 C 9.910167 8.991632 7.912091 8.412670 9.710902 18 C 11.116734 10.243630 9.103265 9.494139 10.810561 19 C 11.330306 10.498750 9.267290 9.525019 10.869089 20 C 10.384859 9.564999 8.287948 8.486233 9.844054 21 H 10.760736 9.992493 8.675502 8.756432 10.103949 22 H 12.338245 11.535896 10.284321 10.483298 11.823555 23 H 11.986920 11.119222 10.019676 10.433581 11.727864 24 H 9.932047 8.992906 8.025607 8.631070 9.874072 25 H 7.919624 6.928318 5.854018 6.463152 7.770354 26 H 8.958738 8.196654 6.871077 6.913723 8.251942 27 H 6.919586 6.175683 4.872265 4.894934 6.202638 28 H 5.546576 5.193675 3.836342 3.356931 4.605527 29 H 4.110728 4.413628 3.414133 2.154941 2.796794 30 H 1.095862 2.070269 2.766518 2.765809 2.070461 31 H 1.087810 2.066717 3.082041 3.079202 2.068767 6 7 8 9 10 6 C 0.000000 7 C 1.402009 0.000000 8 C 2.445005 1.402176 0.000000 9 C 2.862353 2.449961 1.409868 0.000000 10 H 3.946685 3.430248 2.170519 1.084468 0.000000 11 C 3.810092 2.516268 1.489707 2.483518 2.681745 12 O 4.782649 3.601098 2.363148 2.801816 2.517740 13 C 4.312775 2.920711 2.525860 3.778053 4.096856 14 C 5.465261 4.076407 3.775262 5.013120 5.237524 15 C 6.457285 5.086274 4.648097 5.753051 5.821737 16 C 6.639879 5.331250 4.653204 5.511067 5.407086 17 C 7.860318 6.601764 5.941332 6.708045 6.531106 18 C 8.804587 7.520742 7.012754 7.911894 7.804412 19 C 8.682546 7.362854 7.019738 8.091096 8.103255 20 C 7.589077 6.242139 5.964060 7.127298 7.226551 21 H 7.753563 6.428945 6.314235 7.567746 7.757859 22 H 9.577669 8.271372 8.011910 9.125760 9.164706 23 H 9.774935 8.521434 8.001077 8.840945 8.689391 24 H 8.224442 7.042601 6.275669 6.849117 6.563585 25 H 6.046775 4.789271 3.917396 4.599130 4.406252 26 H 5.922345 4.591314 4.523947 5.823906 6.128495 27 H 4.012276 2.733561 2.691272 3.960427 4.438240 28 H 2.152586 1.085674 2.153129 3.425059 4.315008 29 H 1.084555 2.181362 3.436845 3.946793 5.031159 30 H 4.006370 4.934727 4.934885 4.000472 4.513900 31 H 4.400177 5.401657 5.404880 4.399970 4.878422 11 12 13 14 15 11 C 0.000000 12 O 1.229188 0.000000 13 C 1.481660 2.386286 0.000000 14 C 2.573347 3.097169 1.354067 0.000000 15 C 3.332304 3.408244 2.595838 1.465641 0.000000 16 C 3.351295 2.995230 3.235486 2.557752 1.407427 17 C 4.696174 4.207718 4.614763 3.809597 2.427320 18 C 5.741232 5.403948 5.353201 4.279311 2.818183 19 C 5.737682 5.646293 5.002213 3.738571 2.441655 20 C 4.695544 4.807955 3.759053 2.436349 1.408108 21 H 5.123531 5.426929 3.940398 2.603526 2.157014 22 H 6.747563 6.705746 5.903598 4.587945 3.421952 23 H 6.752799 6.339090 6.429266 5.365001 3.904184 24 H 5.122249 4.445028 5.318249 4.696371 3.407510 25 H 2.669411 2.076945 3.021489 2.815709 2.160087 26 H 3.478644 4.118027 2.052670 1.090940 2.131469 27 H 2.164474 3.228682 1.087955 2.073949 3.496337 28 H 2.719630 3.903464 2.565595 3.506981 4.577968 29 H 4.695285 5.738192 4.965200 6.009787 7.029730 30 H 6.286523 6.603346 7.441505 8.623221 9.276266 31 H 6.798001 7.187134 7.869158 9.163513 10.015685 16 17 18 19 20 16 C 0.000000 17 C 1.392592 0.000000 18 C 2.426811 1.396972 0.000000 19 C 2.799029 2.411513 1.394759 0.000000 20 C 2.416578 2.774745 2.411551 1.392596 0.000000 21 H 3.401485 3.862035 3.395038 2.148756 1.087310 22 H 3.884922 3.398895 2.156094 1.085915 2.151762 23 H 3.409049 2.158532 1.086014 2.156718 3.397988 24 H 2.145110 1.086166 2.153361 3.395660 3.860891 25 H 1.081296 2.147031 3.402656 3.879650 3.400886 26 H 3.452589 4.556249 4.743495 3.898796 2.506253 27 H 4.293620 5.658143 6.303155 5.801558 4.473075 28 H 5.056328 6.313603 7.066683 6.747749 5.580063 29 H 7.329038 8.519805 9.362787 9.146878 8.042173 30 H 8.904256 9.893195 11.115501 11.426912 10.579176 31 H 9.791420 10.908069 12.122469 12.316325 11.336954 21 22 23 24 25 21 H 0.000000 22 H 2.472305 0.000000 23 H 4.294142 2.488438 0.000000 24 H 4.948189 4.296905 2.482893 0.000000 25 H 4.300735 4.965450 4.296125 2.464085 0.000000 26 H 2.193516 4.544345 5.802957 5.532861 3.863376 27 H 4.416751 6.613314 7.386944 6.395021 4.107419 28 H 5.647208 7.581272 8.083598 6.891241 4.727638 29 H 8.107380 9.974425 10.326345 8.939399 6.840944 30 H 11.026505 12.437921 11.924268 9.828281 8.003417 31 H 11.680860 13.324830 13.004009 10.929346 8.879898 26 27 28 29 30 26 H 0.000000 27 H 2.267864 0.000000 28 H 3.850134 2.278623 0.000000 29 H 6.324311 4.546740 2.509858 0.000000 30 H 9.362775 7.459034 5.926682 4.495630 0.000000 31 H 9.807224 7.689403 6.420167 4.848027 1.815026 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.515071 -0.763441 -0.522954 2 8 0 -4.560306 -1.332014 0.381353 3 6 0 -3.429910 -0.567838 0.200522 4 6 0 -3.760704 0.588158 -0.503157 5 8 0 -5.102913 0.586248 -0.792623 6 6 0 -2.831365 1.572064 -0.780325 7 6 0 -1.528113 1.352616 -0.312345 8 6 0 -1.192047 0.187552 0.391773 9 6 0 -2.154350 -0.807523 0.659217 10 1 0 -1.878533 -1.706626 1.199226 11 6 0 0.209342 -0.064700 0.829615 12 8 0 0.586369 -1.207014 1.082347 13 6 0 1.072827 1.127612 0.997250 14 6 0 2.399501 1.285314 0.776881 15 6 0 3.446230 0.429528 0.211113 16 6 0 3.293389 -0.917644 -0.166536 17 6 0 4.356550 -1.608663 -0.742291 18 6 0 5.591455 -0.987285 -0.943360 19 6 0 5.760991 0.343276 -0.560977 20 6 0 4.698065 1.041088 0.006975 21 1 0 4.830596 2.081649 0.293176 22 1 0 6.717691 0.835969 -0.706548 23 1 0 6.415551 -1.538655 -1.386399 24 1 0 4.223439 -2.648112 -1.027921 25 1 0 2.357977 -1.426669 0.020812 26 1 0 2.768129 2.284847 1.011820 27 1 0 0.542042 2.010483 1.347180 28 1 0 -0.757305 2.087553 -0.523082 29 1 0 -3.102851 2.465159 -1.332535 30 1 0 -5.506693 -1.331682 -1.459941 31 1 0 -6.495975 -0.752352 -0.052810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2850456 0.1406566 0.1345236 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1251.9592352130 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.21D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.521297254 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68256 -19.67838 -19.61508 -10.66992 -10.63564 Alpha occ. eigenvalues -- -10.62154 -10.61616 -10.57062 -10.56418 -10.56340 Alpha occ. eigenvalues -- -10.56153 -10.56082 -10.55971 -10.55291 -10.55133 Alpha occ. eigenvalues -- -10.54982 -10.54747 -10.54486 -10.54183 -1.26332 Alpha occ. eigenvalues -- -1.16852 -1.16144 -0.98109 -0.96848 -0.90680 Alpha occ. eigenvalues -- -0.87997 -0.86558 -0.84589 -0.83855 -0.78883 Alpha occ. eigenvalues -- -0.74923 -0.72288 -0.71717 -0.69141 -0.67541 Alpha occ. eigenvalues -- -0.63063 -0.62086 -0.61232 -0.60212 -0.58333 Alpha occ. eigenvalues -- -0.57113 -0.54614 -0.53364 -0.52831 -0.52091 Alpha occ. eigenvalues -- -0.51909 -0.49708 -0.49465 -0.48700 -0.48331 Alpha occ. eigenvalues -- -0.47453 -0.47088 -0.45872 -0.45274 -0.45009 Alpha occ. eigenvalues -- -0.44826 -0.42386 -0.40852 -0.39910 -0.39281 Alpha occ. eigenvalues -- -0.36812 -0.33131 -0.31687 -0.31020 -0.28767 Alpha occ. eigenvalues -- -0.28051 Alpha virt. eigenvalues -- -0.05030 -0.00200 0.01407 0.02115 0.06064 Alpha virt. eigenvalues -- 0.06624 0.07900 0.08142 0.09029 0.10499 Alpha virt. eigenvalues -- 0.11211 0.11854 0.12120 0.12367 0.13147 Alpha virt. eigenvalues -- 0.13374 0.14195 0.15559 0.17479 0.17707 Alpha virt. eigenvalues -- 0.19646 0.20093 0.20114 0.22093 0.22986 Alpha virt. eigenvalues -- 0.25563 0.26109 0.27407 0.27491 0.28003 Alpha virt. eigenvalues -- 0.28538 0.29732 0.29774 0.30390 0.31105 Alpha virt. eigenvalues -- 0.31655 0.32009 0.32351 0.32810 0.33198 Alpha virt. eigenvalues -- 0.34010 0.34549 0.35003 0.35450 0.35994 Alpha virt. eigenvalues -- 0.36626 0.37334 0.37832 0.38586 0.38726 Alpha virt. eigenvalues -- 0.39497 0.39764 0.39989 0.40874 0.41561 Alpha virt. eigenvalues -- 0.41818 0.42483 0.42701 0.43240 0.43540 Alpha virt. eigenvalues -- 0.44005 0.44214 0.44551 0.44992 0.45225 Alpha virt. eigenvalues -- 0.45311 0.46302 0.46802 0.47229 0.47396 Alpha virt. eigenvalues -- 0.48071 0.48483 0.48896 0.49050 0.49646 Alpha virt. eigenvalues -- 0.50298 0.50421 0.50666 0.52276 0.52941 Alpha virt. eigenvalues -- 0.54133 0.54524 0.55345 0.55934 0.56437 Alpha virt. eigenvalues -- 0.56863 0.58015 0.58187 0.59280 0.60473 Alpha virt. eigenvalues -- 0.60735 0.61074 0.62098 0.62485 0.64166 Alpha virt. eigenvalues -- 0.65088 0.65998 0.66595 0.67064 0.68080 Alpha virt. eigenvalues -- 0.68564 0.69199 0.69443 0.70854 0.71386 Alpha virt. eigenvalues -- 0.72046 0.72357 0.73410 0.74188 0.74807 Alpha virt. eigenvalues -- 0.75306 0.76004 0.76750 0.77994 0.78355 Alpha virt. eigenvalues -- 0.79061 0.79195 0.79687 0.80575 0.81146 Alpha virt. eigenvalues -- 0.81902 0.82081 0.82727 0.83624 0.84183 Alpha virt. eigenvalues -- 0.84618 0.85397 0.86480 0.87383 0.88674 Alpha virt. eigenvalues -- 0.89281 0.89662 0.90487 0.91069 0.91511 Alpha virt. eigenvalues -- 0.92307 0.93298 0.93786 0.94795 0.95736 Alpha virt. eigenvalues -- 0.96200 0.97323 0.97832 0.99129 0.99371 Alpha virt. eigenvalues -- 0.99955 1.00692 1.01473 1.02288 1.03498 Alpha virt. eigenvalues -- 1.04087 1.04209 1.04481 1.05889 1.06205 Alpha virt. eigenvalues -- 1.07217 1.07896 1.08829 1.08986 1.09911 Alpha virt. eigenvalues -- 1.10177 1.10656 1.11475 1.13013 1.14128 Alpha virt. eigenvalues -- 1.14677 1.15546 1.16081 1.17431 1.18267 Alpha virt. eigenvalues -- 1.19115 1.20234 1.20963 1.21770 1.22277 Alpha virt. eigenvalues -- 1.22396 1.23209 1.24071 1.25726 1.27446 Alpha virt. eigenvalues -- 1.27868 1.29186 1.29236 1.30175 1.30463 Alpha virt. eigenvalues -- 1.30902 1.31539 1.31879 1.32636 1.32997 Alpha virt. eigenvalues -- 1.34062 1.34465 1.35368 1.36233 1.37017 Alpha virt. eigenvalues -- 1.37917 1.39127 1.39866 1.40174 1.40462 Alpha virt. eigenvalues -- 1.40932 1.41851 1.42917 1.43288 1.44519 Alpha virt. eigenvalues -- 1.45457 1.46077 1.46661 1.47250 1.48714 Alpha virt. eigenvalues -- 1.49569 1.49814 1.50473 1.51902 1.52900 Alpha virt. eigenvalues -- 1.53255 1.54616 1.56031 1.56728 1.59413 Alpha virt. eigenvalues -- 1.59592 1.61632 1.64027 1.65117 1.66479 Alpha virt. eigenvalues -- 1.67493 1.69030 1.72776 1.73960 1.75350 Alpha virt. eigenvalues -- 1.76838 1.78143 1.79280 1.85059 1.85528 Alpha virt. eigenvalues -- 1.88062 1.89644 1.90021 1.92584 1.93788 Alpha virt. eigenvalues -- 1.95620 1.96153 1.97889 1.99354 2.01219 Alpha virt. eigenvalues -- 2.01729 2.02746 2.04397 2.05181 2.05676 Alpha virt. eigenvalues -- 2.08118 2.09154 2.10875 2.11674 2.12479 Alpha virt. eigenvalues -- 2.13300 2.14647 2.15280 2.18114 2.19298 Alpha virt. eigenvalues -- 2.20229 2.20783 2.21855 2.23013 2.24073 Alpha virt. eigenvalues -- 2.25481 2.26135 2.26503 2.26995 2.28022 Alpha virt. eigenvalues -- 2.29576 2.29960 2.31554 2.31930 2.32692 Alpha virt. eigenvalues -- 2.33018 2.34894 2.36561 2.37009 2.37449 Alpha virt. eigenvalues -- 2.39064 2.39971 2.41353 2.42460 2.42993 Alpha virt. eigenvalues -- 2.43919 2.44970 2.45513 2.45962 2.47638 Alpha virt. eigenvalues -- 2.48020 2.49851 2.50614 2.51513 2.52267 Alpha virt. eigenvalues -- 2.53260 2.53921 2.54241 2.54987 2.55814 Alpha virt. eigenvalues -- 2.56346 2.56972 2.59306 2.60668 2.62236 Alpha virt. eigenvalues -- 2.62845 2.64561 2.65463 2.65910 2.66147 Alpha virt. eigenvalues -- 2.66642 2.67816 2.69162 2.69894 2.70156 Alpha virt. eigenvalues -- 2.70788 2.71328 2.72010 2.72258 2.72634 Alpha virt. eigenvalues -- 2.73651 2.74781 2.74957 2.75955 2.76394 Alpha virt. eigenvalues -- 2.77124 2.78643 2.79402 2.80098 2.81094 Alpha virt. eigenvalues -- 2.81185 2.81975 2.82439 2.83677 2.84239 Alpha virt. eigenvalues -- 2.85650 2.86391 2.87751 2.88326 2.88529 Alpha virt. eigenvalues -- 2.89734 2.90249 2.90639 2.91257 2.91719 Alpha virt. eigenvalues -- 2.92224 2.92947 2.93255 2.94719 2.95214 Alpha virt. eigenvalues -- 2.95911 2.96654 2.97613 2.97755 2.98721 Alpha virt. eigenvalues -- 2.99325 3.00237 3.00960 3.02043 3.02222 Alpha virt. eigenvalues -- 3.02541 3.03397 3.03857 3.05046 3.05555 Alpha virt. eigenvalues -- 3.05919 3.06374 3.06727 3.07701 3.07977 Alpha virt. eigenvalues -- 3.08218 3.08552 3.09065 3.09569 3.10558 Alpha virt. eigenvalues -- 3.10702 3.11724 3.12178 3.13218 3.13632 Alpha virt. eigenvalues -- 3.13823 3.14513 3.15641 3.16595 3.16936 Alpha virt. eigenvalues -- 3.17743 3.17903 3.18367 3.19521 3.19705 Alpha virt. eigenvalues -- 3.20066 3.20908 3.21534 3.22954 3.23616 Alpha virt. eigenvalues -- 3.23959 3.24432 3.25866 3.27858 3.27915 Alpha virt. eigenvalues -- 3.29361 3.29673 3.30247 3.31685 3.32395 Alpha virt. eigenvalues -- 3.32583 3.32719 3.33298 3.33768 3.34892 Alpha virt. eigenvalues -- 3.35346 3.36466 3.36717 3.37059 3.38053 Alpha virt. eigenvalues -- 3.38615 3.38880 3.39707 3.39786 3.41346 Alpha virt. eigenvalues -- 3.41959 3.42567 3.43086 3.43845 3.44821 Alpha virt. eigenvalues -- 3.44889 3.45810 3.46559 3.47310 3.48954 Alpha virt. eigenvalues -- 3.49705 3.50557 3.51634 3.52544 3.53561 Alpha virt. eigenvalues -- 3.53730 3.55429 3.57734 3.59202 3.59683 Alpha virt. eigenvalues -- 3.60297 3.60779 3.62258 3.63147 3.64792 Alpha virt. eigenvalues -- 3.64922 3.65769 3.67377 3.67664 3.68367 Alpha virt. eigenvalues -- 3.68931 3.70208 3.70549 3.70938 3.71955 Alpha virt. eigenvalues -- 3.72501 3.72733 3.73383 3.73811 3.74977 Alpha virt. eigenvalues -- 3.76031 3.76688 3.77727 3.79382 3.80092 Alpha virt. eigenvalues -- 3.80408 3.81191 3.81299 3.81744 3.83201 Alpha virt. eigenvalues -- 3.83402 3.84701 3.85749 3.86109 3.86400 Alpha virt. eigenvalues -- 3.86950 3.88080 3.89034 3.89567 3.90362 Alpha virt. eigenvalues -- 3.92721 3.93021 3.95483 3.95870 3.96628 Alpha virt. eigenvalues -- 3.96913 3.97238 3.98515 3.99252 4.00085 Alpha virt. eigenvalues -- 4.03095 4.03262 4.03840 4.03951 4.05626 Alpha virt. eigenvalues -- 4.05660 4.06900 4.08050 4.08836 4.09848 Alpha virt. eigenvalues -- 4.10440 4.11599 4.12617 4.14038 4.14886 Alpha virt. eigenvalues -- 4.15625 4.16292 4.16798 4.17919 4.18210 Alpha virt. eigenvalues -- 4.19500 4.19910 4.20781 4.21065 4.22655 Alpha virt. eigenvalues -- 4.23092 4.23372 4.24961 4.25419 4.25887 Alpha virt. eigenvalues -- 4.26561 4.27849 4.28486 4.29042 4.29527 Alpha virt. eigenvalues -- 4.30434 4.31385 4.32487 4.33866 4.34678 Alpha virt. eigenvalues -- 4.36211 4.36856 4.37318 4.39908 4.43605 Alpha virt. eigenvalues -- 4.43986 4.45819 4.47447 4.48489 4.50507 Alpha virt. eigenvalues -- 4.52608 4.55412 4.56171 4.57731 4.59938 Alpha virt. eigenvalues -- 4.60326 4.61525 4.62730 4.64277 4.65737 Alpha virt. eigenvalues -- 4.66384 4.67102 4.69433 4.70704 4.72315 Alpha virt. eigenvalues -- 4.72712 4.73207 4.73550 4.75557 4.76338 Alpha virt. eigenvalues -- 4.76997 4.79669 4.82062 4.83466 4.85466 Alpha virt. eigenvalues -- 4.86808 4.87427 4.88173 4.89485 4.90402 Alpha virt. eigenvalues -- 4.92653 4.93239 4.93788 4.96108 4.97143 Alpha virt. eigenvalues -- 4.98253 4.98741 5.01152 5.02345 5.03393 Alpha virt. eigenvalues -- 5.04877 5.06983 5.07843 5.10103 5.11190 Alpha virt. eigenvalues -- 5.12078 5.13144 5.15673 5.21618 5.23347 Alpha virt. eigenvalues -- 5.24889 5.27426 5.31253 5.32131 5.33499 Alpha virt. eigenvalues -- 5.34246 5.34404 5.37434 5.41031 5.44757 Alpha virt. eigenvalues -- 5.46163 5.50335 5.53633 5.57695 5.59991 Alpha virt. eigenvalues -- 5.61126 5.63235 5.63540 5.67500 5.68735 Alpha virt. eigenvalues -- 5.70200 5.71576 5.74404 5.75718 5.77910 Alpha virt. eigenvalues -- 5.80199 5.82561 5.84206 5.86826 5.88769 Alpha virt. eigenvalues -- 5.90837 5.96074 5.98214 6.00093 6.07305 Alpha virt. eigenvalues -- 6.09071 6.10274 6.14583 6.17231 6.19155 Alpha virt. eigenvalues -- 6.25746 6.30445 6.33113 6.37591 6.47339 Alpha virt. eigenvalues -- 6.52323 6.58095 6.68398 6.69660 6.72254 Alpha virt. eigenvalues -- 6.73091 6.77588 6.81152 6.86452 6.88347 Alpha virt. eigenvalues -- 6.91257 6.97364 7.07084 7.09335 7.12509 Alpha virt. eigenvalues -- 7.20140 7.23276 7.45336 8.37935 9.07661 Alpha virt. eigenvalues -- 10.76028 11.00210 11.41463 11.63264 11.76352 Alpha virt. eigenvalues -- 12.30614 12.34150 12.66398 12.70989 12.79169 Alpha virt. eigenvalues -- 12.91975 13.07985 13.38522 13.57469 14.29675 Alpha virt. eigenvalues -- 15.22980 15.33204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.549834 0.332900 -0.067168 -0.064559 0.325590 0.006140 2 O 0.332900 7.807516 0.378220 -0.111455 -0.037352 0.008848 3 C -0.067168 0.378220 5.110455 0.290769 -0.114108 0.007040 4 C -0.064559 -0.111455 0.290769 5.072631 0.392989 0.381488 5 O 0.325590 -0.037352 -0.114108 0.392989 7.802794 -0.044646 6 C 0.006140 0.008848 0.007040 0.381488 -0.044646 5.045466 7 C -0.000972 -0.000306 -0.048246 -0.041220 0.004324 0.471870 8 C -0.000877 0.002846 -0.064589 -0.059101 -0.001541 -0.046675 9 C 0.005829 -0.038597 0.360834 0.008799 0.011424 -0.034601 10 H -0.000422 0.001518 -0.035722 0.010718 0.000018 -0.002217 11 C 0.000017 -0.000075 0.006930 -0.001104 -0.000007 0.003786 12 O 0.000000 0.000001 0.003668 0.000092 0.000000 -0.000291 13 C 0.000000 0.000003 0.000253 -0.000178 0.000000 -0.002645 14 C 0.000000 0.000000 -0.000037 -0.000024 0.000000 0.000026 15 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000011 16 C 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000005 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000023 0.000001 0.000000 -0.000002 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 27 H 0.000000 0.000000 -0.000210 -0.000027 0.000000 0.000643 28 H 0.000017 0.000007 -0.001509 0.008730 -0.000084 -0.039623 29 H -0.000443 -0.000037 0.009852 -0.052844 0.001531 0.424322 30 H 0.393553 -0.057415 0.006280 0.006946 -0.057076 0.003893 31 H 0.406505 -0.027428 0.002163 0.000943 -0.026287 -0.001137 7 8 9 10 11 12 1 C -0.000972 -0.000877 0.005829 -0.000422 0.000017 0.000000 2 O -0.000306 0.002846 -0.038597 0.001518 -0.000075 0.000001 3 C -0.048246 -0.064589 0.360834 -0.035722 0.006930 0.003668 4 C -0.041220 -0.059101 0.008799 0.010718 -0.001104 0.000092 5 O 0.004324 -0.001541 0.011424 0.000018 -0.000007 0.000000 6 C 0.471870 -0.046675 -0.034601 -0.002217 0.003786 -0.000291 7 C 5.001513 0.417720 -0.059201 0.005959 -0.025961 0.004365 8 C 0.417720 5.587498 0.353455 -0.058514 0.221974 -0.152345 9 C -0.059201 0.353455 5.152930 0.406580 -0.049668 0.022685 10 H 0.005959 -0.058514 0.406580 0.503324 -0.003830 0.016291 11 C -0.025961 0.221974 -0.049668 -0.003830 4.706593 0.672056 12 O 0.004365 -0.152345 0.022685 0.016291 0.672056 7.873574 13 C -0.018165 -0.138115 0.025112 0.002319 0.340453 -0.101952 14 C 0.000269 0.002665 -0.001357 -0.000152 -0.054232 0.011209 15 C -0.000290 0.000131 0.000183 0.000021 -0.009728 -0.004829 16 C 0.000316 0.000118 -0.000270 -0.000067 0.005970 -0.014293 17 C 0.000004 0.000075 -0.000010 -0.000003 0.000036 0.000702 18 C 0.000000 0.000003 0.000000 0.000000 -0.000035 -0.000033 19 C 0.000000 -0.000004 0.000000 0.000000 0.000013 0.000006 20 C 0.000009 0.000009 0.000001 0.000000 0.000110 0.000080 21 H -0.000002 0.000007 0.000000 0.000000 -0.000032 -0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 24 H 0.000000 0.000002 -0.000001 -0.000001 0.000059 0.000006 25 H -0.000554 -0.000839 0.000651 0.000180 -0.006715 0.016691 26 H -0.000012 -0.000614 0.000042 0.000003 0.006221 -0.000235 27 H -0.000002 0.016336 -0.002282 -0.000195 -0.047884 0.003083 28 H 0.425057 -0.063321 0.006469 -0.000072 -0.004699 0.000045 29 H -0.044315 0.007495 -0.002650 0.000033 0.000044 0.000002 30 H -0.000274 -0.000098 0.004190 0.000018 0.000006 0.000000 31 H 0.000084 0.000025 -0.000982 -0.000010 -0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000253 -0.000037 0.000002 -0.000004 0.000000 0.000000 4 C -0.000178 -0.000024 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.002645 0.000026 -0.000011 0.000005 0.000000 0.000000 7 C -0.018165 0.000269 -0.000290 0.000316 0.000004 0.000000 8 C -0.138115 0.002665 0.000131 0.000118 0.000075 0.000003 9 C 0.025112 -0.001357 0.000183 -0.000270 -0.000010 0.000000 10 H 0.002319 -0.000152 0.000021 -0.000067 -0.000003 0.000000 11 C 0.340453 -0.054232 -0.009728 0.005970 0.000036 -0.000035 12 O -0.101952 0.011209 -0.004829 -0.014293 0.000702 -0.000033 13 C 5.287215 0.517543 -0.039365 -0.020803 -0.001477 0.000272 14 C 0.517543 4.985020 0.361032 -0.035407 0.009385 -0.001615 15 C -0.039365 0.361032 5.015621 0.414392 -0.053143 -0.027515 16 C -0.020803 -0.035407 0.414392 4.991089 0.486615 -0.056671 17 C -0.001477 0.009385 -0.053143 0.486615 4.936309 0.485280 18 C 0.000272 -0.001615 -0.027515 -0.056671 0.485280 4.928736 19 C -0.000850 0.008767 -0.053953 -0.037190 -0.056768 0.489442 20 C 0.003260 -0.057591 0.435443 -0.032537 -0.037458 -0.055955 21 H 0.001013 -0.002616 -0.066030 0.005755 -0.001109 0.006505 22 H 0.000008 -0.000274 0.008012 -0.001495 0.006526 -0.050873 23 H 0.000000 0.000046 -0.001483 0.007430 -0.051007 0.436581 24 H -0.000053 -0.000004 0.007281 -0.050132 0.436284 -0.052057 25 H 0.004941 -0.006923 -0.036745 0.411316 -0.038999 0.005216 26 H -0.043065 0.431705 -0.064705 0.003428 -0.000413 0.000003 27 H 0.385296 -0.030531 0.004478 0.000072 0.000052 -0.000003 28 H 0.014090 -0.000467 -0.000148 -0.000063 0.000000 0.000001 29 H -0.000014 0.000003 0.000000 0.000000 0.000000 0.000000 30 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000009 -0.000002 0.000000 0.000000 0.000000 8 C -0.000004 0.000009 0.000007 0.000000 0.000000 0.000002 9 C 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 11 C 0.000013 0.000110 -0.000032 0.000000 0.000000 0.000059 12 O 0.000006 0.000080 -0.000003 0.000000 0.000001 0.000006 13 C -0.000850 0.003260 0.001013 0.000008 0.000000 -0.000053 14 C 0.008767 -0.057591 -0.002616 -0.000274 0.000046 -0.000004 15 C -0.053953 0.435443 -0.066030 0.008012 -0.001483 0.007281 16 C -0.037190 -0.032537 0.005755 -0.001495 0.007430 -0.050132 17 C -0.056768 -0.037458 -0.001109 0.006526 -0.051007 0.436284 18 C 0.489442 -0.055955 0.006505 -0.050873 0.436581 -0.052057 19 C 4.915340 0.491816 -0.043545 0.434818 -0.051490 0.006351 20 C 0.491816 4.992561 0.434312 -0.050688 0.007531 -0.001088 21 H -0.043545 0.434312 0.569880 -0.008558 -0.000261 0.000058 22 H 0.434818 -0.050688 -0.008558 0.568400 -0.007707 -0.000268 23 H -0.051490 0.007531 -0.000261 -0.007707 0.562117 -0.007584 24 H 0.006351 -0.001088 0.000058 -0.000268 -0.007584 0.561947 25 H -0.000956 0.004896 -0.000145 0.000046 -0.000153 -0.006960 26 H 0.000874 -0.001330 0.004793 -0.000064 -0.000002 0.000020 27 H 0.000022 -0.000313 -0.000077 0.000000 0.000000 0.000000 28 H -0.000001 -0.000022 -0.000001 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000017 -0.000443 0.393553 2 O 0.000000 0.000000 0.000000 0.000007 -0.000037 -0.057415 3 C 0.000023 0.000000 -0.000210 -0.001509 0.009852 0.006280 4 C 0.000001 0.000000 -0.000027 0.008730 -0.052844 0.006946 5 O 0.000000 0.000000 0.000000 -0.000084 0.001531 -0.057076 6 C -0.000002 -0.000006 0.000643 -0.039623 0.424322 0.003893 7 C -0.000554 -0.000012 -0.000002 0.425057 -0.044315 -0.000274 8 C -0.000839 -0.000614 0.016336 -0.063321 0.007495 -0.000098 9 C 0.000651 0.000042 -0.002282 0.006469 -0.002650 0.004190 10 H 0.000180 0.000003 -0.000195 -0.000072 0.000033 0.000018 11 C -0.006715 0.006221 -0.047884 -0.004699 0.000044 0.000006 12 O 0.016691 -0.000235 0.003083 0.000045 0.000002 0.000000 13 C 0.004941 -0.043065 0.385296 0.014090 -0.000014 0.000001 14 C -0.006923 0.431705 -0.030531 -0.000467 0.000003 0.000000 15 C -0.036745 -0.064705 0.004478 -0.000148 0.000000 0.000000 16 C 0.411316 0.003428 0.000072 -0.000063 0.000000 0.000000 17 C -0.038999 -0.000413 0.000052 0.000000 0.000000 0.000000 18 C 0.005216 0.000003 -0.000003 0.000001 0.000000 0.000000 19 C -0.000956 0.000874 0.000022 -0.000001 0.000000 0.000000 20 C 0.004896 -0.001330 -0.000313 -0.000022 0.000000 0.000000 21 H -0.000145 0.004793 -0.000077 -0.000001 0.000000 0.000000 22 H 0.000046 -0.000064 0.000000 0.000000 0.000000 0.000000 23 H -0.000153 -0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.006960 0.000020 0.000000 0.000000 0.000000 0.000000 25 H 0.497224 0.000039 -0.000177 -0.000084 0.000000 0.000000 26 H 0.000039 0.572103 -0.013032 0.000199 0.000000 0.000000 27 H -0.000177 -0.013032 0.540595 -0.004918 0.000015 0.000000 28 H -0.000084 0.000199 -0.004918 0.537387 -0.007469 -0.000005 29 H 0.000000 0.000000 0.000015 -0.007469 0.538678 0.000089 30 H 0.000000 0.000000 0.000000 -0.000005 0.000089 0.675563 31 H 0.000000 0.000000 0.000000 0.000000 -0.000035 -0.071285 31 1 C 0.406505 2 O -0.027428 3 C 0.002163 4 C 0.000943 5 O -0.026287 6 C -0.001137 7 C 0.000084 8 C 0.000025 9 C -0.000982 10 H -0.000010 11 C -0.000002 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H -0.000035 30 H -0.071285 31 H 0.598276 Mulliken charges: 1 1 C 0.114056 2 O -0.259195 3 C 0.155103 4 C 0.156408 5 O -0.257570 6 C -0.181670 7 C -0.091969 8 C -0.023725 9 C -0.169566 10 H 0.154221 11 C 0.239704 12 O -0.350577 13 C -0.215097 14 C -0.136440 15 C 0.111347 16 C -0.077574 17 C -0.120882 18 C -0.107281 19 C -0.102692 20 C -0.133043 21 H 0.100058 22 H 0.102118 23 H 0.105982 24 H 0.106139 25 H 0.158029 26 H 0.104047 27 H 0.149061 28 H 0.130485 29 H 0.125744 30 H 0.095612 31 H 0.119169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328838 2 O -0.259195 3 C 0.155103 4 C 0.156408 5 O -0.257570 6 C -0.055927 7 C 0.038517 8 C -0.023725 9 C -0.015345 11 C 0.239704 12 O -0.350577 13 C -0.066037 14 C -0.032393 15 C 0.111347 16 C 0.080455 17 C -0.014744 18 C -0.001300 19 C -0.000574 20 C -0.032986 Electronic spatial extent (au): = 7637.1540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9908 Y= 1.8696 Z= -1.6229 Tot= 2.6667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2132 YY= -103.5475 ZZ= -113.1313 XY= 5.8735 XZ= 0.2125 YZ= 4.7414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0842 YY= -2.2502 ZZ= -11.8340 XY= 5.8735 XZ= 0.2125 YZ= 4.7414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.2560 YYY= 3.4022 ZZZ= 0.9975 XYY= 4.0755 XXY= -28.5128 XXZ= -40.3352 XZZ= -25.7455 YZZ= -2.9210 YYZ= -7.7608 XYZ= 8.3828 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7795.5557 YYYY= -823.2471 ZZZZ= -437.2334 XXXY= 253.7971 XXXZ= -75.1170 YYYX= -8.4295 YYYZ= 2.0865 ZZZX= 24.4620 ZZZY= -7.3222 XXYY= -1578.5476 XXZZ= -1626.4700 YYZZ= -206.8016 XXYZ= 103.4547 YYXZ= 14.3431 ZZXY= 5.0887 N-N= 1.251959235213D+03 E-N=-4.465940912580D+03 KE= 8.373166811250D+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 0.002230352 0.002863023 0.003152395 2 8 0.008627083 -0.000405507 -0.009047892 3 6 -0.001144161 0.000174307 0.005547886 4 6 0.002886038 0.002906997 -0.002998372 5 8 -0.002387344 -0.006192332 0.012137699 6 6 -0.003494746 -0.001248424 0.002749246 7 6 -0.006438069 -0.000933907 0.002200065 8 6 0.000063403 0.000864200 -0.006855749 9 6 0.001481891 0.000728803 -0.007104704 10 1 0.001573349 0.000901526 -0.002752995 11 6 -0.009012849 -0.010341603 0.015258435 12 8 0.009506072 0.012330293 -0.016493470 13 6 0.012307561 -0.003093196 0.006475328 14 6 -0.009456274 0.006204488 -0.007129832 15 6 0.002354446 -0.005599875 0.002925189 16 6 0.004770087 -0.000617492 0.002761218 17 6 0.002867034 0.003126886 -0.000415863 18 6 -0.001528186 0.005003806 -0.002369234 19 6 -0.004040192 0.000527583 -0.001514585 20 6 -0.002921829 -0.004881113 0.000871655 21 1 -0.001963847 -0.002295484 0.000513415 22 1 -0.002914353 0.000370399 -0.001069257 23 1 -0.000827972 0.002600082 -0.001479393 24 1 0.001882263 0.002524940 -0.000480208 25 1 0.003027438 -0.000472324 0.000511826 26 1 -0.002580284 -0.001980966 0.000230492 27 1 -0.000487905 -0.002682056 0.001663397 28 1 -0.003409804 -0.000187282 -0.000678259 29 1 -0.002023111 -0.000692937 0.002760234 30 1 -0.000099440 0.001671254 0.000252998 31 1 0.001153352 -0.001174089 0.000378336 ------------------------------------------------------------------- Cartesian Forces: Max 0.016493470 RMS 0.004869428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022634688 RMS 0.003429811 Search for a local minimum. Step number 1 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00902 0.00965 0.01009 0.01220 0.01555 Eigenvalues --- 0.01695 0.01756 0.01866 0.01976 0.02010 Eigenvalues --- 0.02024 0.02062 0.02076 0.02094 0.02103 Eigenvalues --- 0.02136 0.02143 0.02153 0.02156 0.02164 Eigenvalues --- 0.02173 0.02190 0.02202 0.02240 0.02282 Eigenvalues --- 0.02696 0.07661 0.10037 0.11653 0.11863 Eigenvalues --- 0.15985 0.15990 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22009 0.22444 Eigenvalues --- 0.23423 0.23465 0.23589 0.24409 0.24739 Eigenvalues --- 0.24974 0.24978 0.24990 0.25000 0.33482 Eigenvalues --- 0.34144 0.34380 0.34704 0.35050 0.35067 Eigenvalues --- 0.35125 0.35259 0.35277 0.35289 0.35317 Eigenvalues --- 0.35450 0.35460 0.35838 0.36267 0.36582 Eigenvalues --- 0.38814 0.41255 0.41275 0.41762 0.41956 Eigenvalues --- 0.44827 0.44971 0.45193 0.45520 0.46462 Eigenvalues --- 0.46734 0.46870 0.47755 0.48983 0.49811 Eigenvalues --- 0.54165 0.91425 RFO step: Lambda=-3.87682316D-03 EMin= 9.02100128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04348918 RMS(Int)= 0.00046311 Iteration 2 RMS(Cart)= 0.00107643 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70741 -0.00836 0.00000 -0.01992 -0.01993 2.68748 R2 2.71507 -0.00755 0.00000 -0.01837 -0.01837 2.69670 R3 2.07088 -0.00165 0.00000 -0.00477 -0.00477 2.06610 R4 2.05566 -0.00167 0.00000 -0.00470 -0.00470 2.05097 R5 2.60101 -0.00596 0.00000 -0.01187 -0.01187 2.58914 R6 2.63271 -0.00553 0.00000 -0.01216 -0.01216 2.62055 R7 2.60131 -0.00982 0.00000 -0.01963 -0.01963 2.58168 R8 2.59472 -0.00827 0.00000 -0.01656 -0.01656 2.57817 R9 2.61067 -0.00887 0.00000 -0.01799 -0.01799 2.59268 R10 2.64941 -0.00630 0.00000 -0.01375 -0.01375 2.63566 R11 2.04951 -0.00349 0.00000 -0.00973 -0.00973 2.03978 R12 2.64973 -0.00956 0.00000 -0.02092 -0.02092 2.62881 R13 2.05163 -0.00346 0.00000 -0.00969 -0.00969 2.04194 R14 2.66426 -0.00548 0.00000 -0.01237 -0.01237 2.65190 R15 2.81514 0.00051 0.00000 0.00152 0.00152 2.81666 R16 2.04935 -0.00329 0.00000 -0.00917 -0.00917 2.04018 R17 2.32283 -0.02263 0.00000 -0.02465 -0.02465 2.29818 R18 2.79993 0.00014 0.00000 0.00041 0.00041 2.80034 R19 2.55882 -0.01387 0.00000 -0.02543 -0.02543 2.53338 R20 2.05594 -0.00318 0.00000 -0.00897 -0.00897 2.04697 R21 2.76966 0.00002 0.00000 0.00006 0.00006 2.76972 R22 2.06158 -0.00325 0.00000 -0.00927 -0.00927 2.05231 R23 2.65965 -0.00767 0.00000 -0.01702 -0.01702 2.64263 R24 2.66094 -0.00730 0.00000 -0.01630 -0.01630 2.64464 R25 2.63162 -0.00801 0.00000 -0.01691 -0.01691 2.61470 R26 2.04335 -0.00308 0.00000 -0.00850 -0.00850 2.03485 R27 2.63989 -0.00781 0.00000 -0.01684 -0.01685 2.62305 R28 2.05256 -0.00318 0.00000 -0.00891 -0.00891 2.04365 R29 2.63571 -0.00825 0.00000 -0.01768 -0.01768 2.61803 R30 2.05227 -0.00310 0.00000 -0.00869 -0.00869 2.04357 R31 2.63162 -0.00856 0.00000 -0.01814 -0.01814 2.61348 R32 2.05208 -0.00312 0.00000 -0.00875 -0.00875 2.04333 R33 2.05472 -0.00306 0.00000 -0.00862 -0.00862 2.04609 A1 1.87560 -0.00273 0.00000 -0.00942 -0.00947 1.86613 A2 1.90584 0.00063 0.00000 0.00172 0.00173 1.90756 A3 1.90940 0.00099 0.00000 0.00474 0.00475 1.91414 A4 1.90121 0.00034 0.00000 0.00004 0.00006 1.90127 A5 1.90733 0.00099 0.00000 0.00393 0.00393 1.91126 A6 1.96245 -0.00035 0.00000 -0.00144 -0.00145 1.96100 A7 1.81733 0.00244 0.00000 0.01246 0.01241 1.82974 A8 1.90926 -0.00128 0.00000 -0.00417 -0.00420 1.90507 A9 2.24026 0.00194 0.00000 0.00753 0.00753 2.24779 A10 2.13271 -0.00065 0.00000 -0.00303 -0.00303 2.12967 A11 1.91498 -0.00155 0.00000 -0.00576 -0.00580 1.90919 A12 2.13242 0.00006 0.00000 0.00023 0.00021 2.13264 A13 2.23480 0.00149 0.00000 0.00602 0.00601 2.24081 A14 1.81539 0.00336 0.00000 0.01513 0.01510 1.83049 A15 2.03406 -0.00010 0.00000 -0.00044 -0.00044 2.03362 A16 2.11792 -0.00014 0.00000 -0.00094 -0.00094 2.11698 A17 2.13121 0.00024 0.00000 0.00138 0.00138 2.13259 A18 2.11819 0.00067 0.00000 0.00297 0.00298 2.12117 A19 2.08199 -0.00074 0.00000 -0.00395 -0.00395 2.07804 A20 2.08263 0.00007 0.00000 0.00099 0.00099 2.08362 A21 2.11544 -0.00115 0.00000 -0.00468 -0.00468 2.11076 A22 2.11035 0.00256 0.00000 0.01016 0.01016 2.12051 A23 2.05649 -0.00141 0.00000 -0.00549 -0.00549 2.05100 A24 2.03350 0.00117 0.00000 0.00494 0.00494 2.03844 A25 2.14833 -0.00078 0.00000 -0.00366 -0.00366 2.14466 A26 2.10136 -0.00039 0.00000 -0.00128 -0.00128 2.10008 A27 2.10173 -0.00325 0.00000 -0.01308 -0.01314 2.08859 A28 2.03222 0.00340 0.00000 0.01310 0.01304 2.04526 A29 2.14817 -0.00016 0.00000 -0.00088 -0.00094 2.14722 A30 2.27352 0.00147 0.00000 0.00656 0.00655 2.28007 A31 1.98787 -0.00074 0.00000 -0.00329 -0.00330 1.98457 A32 2.02177 -0.00073 0.00000 -0.00321 -0.00322 2.01854 A33 2.33859 0.00237 0.00000 0.01068 0.01067 2.34926 A34 1.98529 -0.00112 0.00000 -0.00477 -0.00478 1.98051 A35 1.95712 -0.00123 0.00000 -0.00547 -0.00548 1.95165 A36 2.19558 0.00102 0.00000 0.00396 0.00396 2.19954 A37 2.02337 -0.00033 0.00000 -0.00136 -0.00137 2.02200 A38 2.06390 -0.00069 0.00000 -0.00248 -0.00248 2.06142 A39 2.09786 0.00015 0.00000 0.00092 0.00091 2.09877 A40 2.09215 -0.00004 0.00000 -0.00018 -0.00019 2.09196 A41 2.09264 -0.00010 0.00000 -0.00052 -0.00053 2.09211 A42 2.11024 -0.00012 0.00000 -0.00062 -0.00062 2.10963 A43 2.08292 -0.00018 0.00000 -0.00116 -0.00116 2.08176 A44 2.08996 0.00030 0.00000 0.00179 0.00179 2.09176 A45 2.08555 0.00037 0.00000 0.00130 0.00130 2.08685 A46 2.09865 -0.00012 0.00000 -0.00027 -0.00027 2.09838 A47 2.09895 -0.00025 0.00000 -0.00102 -0.00102 2.09793 A48 2.09100 -0.00040 0.00000 -0.00214 -0.00214 2.08886 A49 2.09805 0.00033 0.00000 0.00185 0.00185 2.09991 A50 2.09413 0.00007 0.00000 0.00029 0.00029 2.09441 A51 2.11772 0.00069 0.00000 0.00302 0.00302 2.12073 A52 2.07812 -0.00028 0.00000 -0.00109 -0.00109 2.07703 A53 2.08732 -0.00041 0.00000 -0.00192 -0.00192 2.08540 D1 -0.39155 0.00076 0.00000 0.01759 0.01754 -0.37401 D2 1.66817 -0.00003 0.00000 0.01328 0.01325 1.68142 D3 -2.46050 0.00059 0.00000 0.01568 0.01568 -2.44482 D4 0.38828 -0.00054 0.00000 -0.01787 -0.01785 0.37043 D5 -1.67443 0.00004 0.00000 -0.01469 -0.01469 -1.68911 D6 2.45857 -0.00037 0.00000 -0.01543 -0.01545 2.44312 D7 0.24526 0.00001 0.00000 -0.00818 -0.00823 0.23703 D8 -2.94300 0.00012 0.00000 -0.00028 -0.00030 -2.94331 D9 -0.00508 -0.00006 0.00000 -0.00166 -0.00164 -0.00672 D10 3.09251 0.00024 0.00000 0.00933 0.00930 3.10181 D11 -3.10343 -0.00025 0.00000 -0.00931 -0.00927 -3.11270 D12 -0.00584 0.00005 0.00000 0.00167 0.00167 -0.00417 D13 -3.07928 -0.00013 0.00000 -0.00753 -0.00755 -3.08683 D14 0.06347 -0.00019 0.00000 -0.00949 -0.00951 0.05396 D15 0.01029 -0.00001 0.00000 0.00129 0.00130 0.01159 D16 -3.13015 -0.00007 0.00000 -0.00066 -0.00065 -3.13080 D17 -0.23663 0.00012 0.00000 0.01074 0.01079 -0.22584 D18 2.95225 -0.00015 0.00000 -0.00084 -0.00081 2.95144 D19 -0.00328 -0.00002 0.00000 -0.00223 -0.00224 -0.00552 D20 3.13757 -0.00005 0.00000 -0.00280 -0.00281 3.13476 D21 3.08571 0.00025 0.00000 0.01055 0.01058 3.09629 D22 -0.05662 0.00022 0.00000 0.00998 0.01001 -0.04662 D23 0.00741 -0.00003 0.00000 -0.00007 -0.00006 0.00735 D24 3.11957 -0.00001 0.00000 0.00045 0.00045 3.12002 D25 -3.13343 -0.00001 0.00000 0.00051 0.00052 -3.13292 D26 -0.02127 0.00002 0.00000 0.00102 0.00102 -0.02025 D27 -0.00282 0.00007 0.00000 0.00302 0.00302 0.00020 D28 3.09178 0.00004 0.00000 0.00277 0.00276 3.09454 D29 -3.11497 0.00006 0.00000 0.00259 0.00259 -3.11238 D30 -0.02037 0.00003 0.00000 0.00233 0.00233 -0.01804 D31 -0.00603 -0.00005 0.00000 -0.00357 -0.00358 -0.00961 D32 3.13444 0.00001 0.00000 -0.00167 -0.00168 3.13276 D33 -3.10204 -0.00013 0.00000 -0.00373 -0.00374 -3.10578 D34 0.03843 -0.00007 0.00000 -0.00184 -0.00184 0.03659 D35 -2.76802 -0.00061 0.00000 -0.04935 -0.04931 -2.81733 D36 0.42183 -0.00039 0.00000 -0.02992 -0.02996 0.39187 D37 0.32812 -0.00063 0.00000 -0.04959 -0.04956 0.27856 D38 -2.76521 -0.00041 0.00000 -0.03017 -0.03020 -2.79542 D39 -2.54797 -0.00044 0.00000 -0.02723 -0.02726 -2.57523 D40 0.58577 -0.00021 0.00000 -0.01683 -0.01686 0.56891 D41 0.64329 -0.00012 0.00000 -0.00688 -0.00685 0.63644 D42 -2.50616 0.00011 0.00000 0.00352 0.00355 -2.50261 D43 0.10054 -0.00019 0.00000 -0.00533 -0.00533 0.09521 D44 -3.11951 0.00000 0.00000 0.00221 0.00221 -3.11731 D45 -3.03307 -0.00042 0.00000 -0.01590 -0.01590 -3.04897 D46 0.03006 -0.00024 0.00000 -0.00836 -0.00836 0.02171 D47 -0.10256 -0.00022 0.00000 -0.01515 -0.01516 -0.11771 D48 3.01089 -0.00013 0.00000 -0.01025 -0.01024 3.00064 D49 3.11657 -0.00040 0.00000 -0.02262 -0.02262 3.09395 D50 -0.05318 -0.00031 0.00000 -0.01771 -0.01771 -0.07088 D51 3.09810 0.00008 0.00000 0.00390 0.00390 3.10200 D52 -0.07866 0.00025 0.00000 0.01086 0.01086 -0.06780 D53 -0.01475 -0.00002 0.00000 -0.00113 -0.00113 -0.01588 D54 3.09167 0.00015 0.00000 0.00583 0.00583 3.09750 D55 -3.10832 -0.00007 0.00000 -0.00269 -0.00268 -3.11100 D56 0.02506 -0.00005 0.00000 -0.00180 -0.00179 0.02326 D57 0.00735 0.00005 0.00000 0.00194 0.00194 0.00929 D58 3.14073 0.00007 0.00000 0.00282 0.00282 -3.13964 D59 0.01093 0.00000 0.00000 0.00014 0.00015 0.01108 D60 3.14095 0.00004 0.00000 0.00159 0.00159 -3.14065 D61 -3.09548 -0.00017 0.00000 -0.00682 -0.00682 -3.10230 D62 0.03453 -0.00013 0.00000 -0.00538 -0.00538 0.02916 D63 0.00075 0.00001 0.00000 0.00012 0.00012 0.00088 D64 3.13345 0.00006 0.00000 0.00250 0.00250 3.13595 D65 -3.12922 -0.00003 0.00000 -0.00131 -0.00131 -3.13053 D66 0.00349 0.00003 0.00000 0.00106 0.00106 0.00455 D67 -0.00822 0.00002 0.00000 0.00067 0.00067 -0.00755 D68 3.13533 0.00001 0.00000 0.00031 0.00031 3.13564 D69 -3.14092 -0.00004 0.00000 -0.00171 -0.00171 3.14056 D70 0.00263 -0.00005 0.00000 -0.00207 -0.00207 0.00057 D71 0.00411 -0.00005 0.00000 -0.00173 -0.00173 0.00238 D72 -3.12923 -0.00007 0.00000 -0.00263 -0.00262 -3.13185 D73 -3.13944 -0.00004 0.00000 -0.00137 -0.00137 -3.14081 D74 0.01041 -0.00006 0.00000 -0.00227 -0.00227 0.00815 Item Value Threshold Converged? Maximum Force 0.022635 0.000450 NO RMS Force 0.003430 0.000300 NO Maximum Displacement 0.190873 0.001800 NO RMS Displacement 0.043197 0.001200 NO Predicted change in Energy=-1.977417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010251 0.001798 0.011155 2 8 0 0.012853 -0.045591 1.432330 3 6 0 1.342147 -0.014696 1.762826 4 6 0 2.079679 0.354333 0.647972 5 8 0 1.237290 0.554757 -0.406328 6 6 0 3.441647 0.513709 0.692570 7 6 0 4.054570 0.291513 1.925546 8 6 0 3.319956 -0.080972 3.046605 9 6 0 1.928362 -0.247165 2.974735 10 1 0 1.369002 -0.544406 3.848996 11 6 0 3.982260 -0.375761 4.348939 12 8 0 3.386130 -1.011555 5.197112 13 6 0 5.325230 0.209125 4.573201 14 6 0 6.375742 -0.255791 5.264224 15 6 0 6.673679 -1.507793 5.965599 16 6 0 5.778709 -2.559086 6.187837 17 6 0 6.201693 -3.711426 6.826323 18 6 0 7.511160 -3.841216 7.268086 19 6 0 8.406234 -2.802872 7.068026 20 6 0 7.988283 -1.653090 6.423052 21 1 0 8.692887 -0.847240 6.260328 22 1 0 9.427690 -2.888866 7.412126 23 1 0 7.829233 -4.744432 7.770566 24 1 0 5.496523 -4.514995 6.989254 25 1 0 4.750293 -2.460937 5.884161 26 1 0 7.226161 0.419679 5.265137 27 1 0 5.466341 1.171414 4.096305 28 1 0 5.128227 0.385881 2.002586 29 1 0 4.002249 0.795352 -0.185792 30 1 0 -0.097533 -1.014339 -0.382836 31 1 0 -0.820205 0.643916 -0.319882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422152 0.000000 3 C 2.213053 1.370112 0.000000 4 C 2.213058 2.246537 1.386735 0.000000 5 O 1.427030 2.289176 2.245105 1.364308 0.000000 6 C 3.555556 3.551998 2.415068 1.371986 2.463422 7 C 4.502398 4.085630 2.734497 2.352941 3.666605 8 C 4.506782 3.680226 2.358857 2.735181 4.082204 9 C 3.550071 2.467554 1.366168 2.408012 3.542915 10 H 4.114571 2.815711 2.152538 3.399903 4.396963 11 C 5.907543 4.936782 3.713293 4.224927 5.568957 12 O 6.281435 5.146423 4.118970 4.926168 6.202369 13 C 7.023005 6.176674 4.879883 5.095303 6.451854 14 C 8.272967 7.430609 6.136366 6.335470 7.695182 15 C 9.077950 8.188722 6.951106 7.269766 8.626117 16 C 8.844296 7.885277 6.762967 7.270552 8.590897 17 C 9.940965 8.990842 7.932213 8.467196 9.754837 18 C 11.135683 10.231688 9.110811 9.535697 10.843553 19 C 11.335908 10.479147 9.263930 9.550410 10.887304 20 C 10.384008 9.544572 8.280891 8.502523 9.853472 21 H 10.747913 9.964698 8.657600 8.756531 10.099298 22 H 12.337140 11.510054 10.273824 10.500732 11.835092 23 H 12.008024 11.106221 10.027244 10.477887 11.764212 24 H 9.970950 8.995867 8.051527 8.694656 9.926635 25 H 7.951103 6.935131 5.880898 6.517331 7.810624 26 H 8.952352 8.181608 6.861230 6.914388 8.249263 27 H 6.931775 6.190185 4.884767 4.901846 6.207966 28 H 5.524244 5.165115 3.814754 3.336108 4.579386 29 H 4.094957 4.386432 3.395501 2.141480 2.784155 30 H 1.093335 2.060458 2.770529 2.770574 2.060186 31 H 1.085324 2.059042 3.073631 3.070819 2.061240 6 7 8 9 10 6 C 0.000000 7 C 1.394731 0.000000 8 C 2.431035 1.391106 0.000000 9 C 2.842048 2.431405 1.403324 0.000000 10 H 3.921541 3.407447 2.159820 1.079614 0.000000 11 C 3.801638 2.514621 1.490511 2.474565 2.665990 12 O 4.756092 3.584403 2.344151 2.765563 2.470718 13 C 4.324344 2.937932 2.536884 3.781800 4.091946 14 C 5.486443 4.102945 3.779712 5.002102 5.210912 15 C 6.506715 5.139968 4.669455 5.749129 5.792039 16 C 6.715794 5.409778 4.696153 5.522153 5.382808 17 C 7.943081 6.682161 5.980876 6.715444 6.499953 18 C 8.874893 7.587504 7.037509 7.906814 7.764357 19 C 8.734602 7.413319 7.032126 8.077716 8.061356 20 C 7.629242 6.283561 5.972037 7.112676 7.188172 21 H 7.773521 6.449890 6.307422 7.544138 7.716574 22 H 9.620949 8.311907 8.015389 9.105435 9.117831 23 H 9.848704 8.589126 8.024789 8.834347 8.646011 24 H 8.316166 7.129018 6.320008 6.860213 6.531710 25 H 6.124842 4.871411 3.970117 4.618316 4.387268 26 H 5.936308 4.607417 4.520064 5.810103 6.102559 27 H 4.014645 2.734871 2.697649 3.973358 4.448975 28 H 2.139401 1.080547 2.139573 3.403668 4.290272 29 H 1.079406 2.171253 3.417873 3.921324 5.000845 30 H 4.002152 4.926848 4.930666 3.995759 4.503328 31 H 4.382396 5.378621 5.385130 4.382140 4.856365 11 12 13 14 15 11 C 0.000000 12 O 1.216143 0.000000 13 C 1.481875 2.374750 0.000000 14 C 2.565325 3.084390 1.340609 0.000000 15 C 3.337487 3.412449 2.589381 1.465675 0.000000 16 C 3.372786 3.016757 3.236616 2.552387 1.398421 17 C 4.710623 4.227414 4.606024 3.796295 2.412388 18 C 5.743164 5.414037 5.333475 4.261445 2.800484 19 C 5.732002 5.648945 4.978841 3.723469 2.427822 20 C 4.688468 4.805654 3.739203 2.428089 1.399485 21 H 5.105458 5.414712 3.911958 2.590598 2.144853 22 H 6.734354 6.703062 5.872582 4.567380 3.403583 23 H 6.752186 6.348086 6.405536 5.342498 3.881886 24 H 5.137852 4.465381 5.308857 4.678630 3.387748 25 H 2.700878 2.105632 3.029587 2.808750 2.148145 26 H 3.463385 4.098646 2.033875 1.086036 2.123919 27 H 2.158719 3.210048 1.083209 2.056199 3.482825 28 H 2.720057 3.897785 2.584204 3.550537 4.656167 29 H 4.683556 5.711407 4.974129 6.036642 7.090884 30 H 6.280302 6.578125 7.447518 8.623686 9.294915 31 H 6.775050 7.132395 7.867508 9.152779 10.014761 16 17 18 19 20 16 C 0.000000 17 C 1.383642 0.000000 18 C 2.410847 1.388058 0.000000 19 C 2.781736 2.396641 1.385403 0.000000 20 C 2.399662 2.755227 2.393664 1.382994 0.000000 21 H 3.380549 3.837962 3.372825 2.135191 1.082746 22 H 3.862991 3.380358 2.144948 1.081282 2.139463 23 H 3.389014 2.146528 1.081413 2.143863 3.376017 24 H 2.132482 1.081451 2.142543 3.376979 3.836660 25 H 1.076796 2.134936 3.382721 3.858025 3.380473 26 H 3.437955 4.533526 4.716806 3.876573 2.493585 27 H 4.288206 5.642327 6.274388 5.767932 4.444296 28 H 5.158709 6.419399 7.160462 6.824379 5.646046 29 H 7.418303 8.620809 9.453599 9.217384 8.096922 30 H 8.949313 9.946180 11.154374 11.446757 10.588132 31 H 9.805881 10.924482 12.128698 12.312137 11.328409 21 22 23 24 25 21 H 0.000000 22 H 2.456586 0.000000 23 H 4.267883 2.475210 0.000000 24 H 4.919401 4.275183 2.470754 0.000000 25 H 4.276630 4.939214 4.272322 2.448928 0.000000 26 H 2.178709 4.516942 5.771387 5.505928 3.848514 27 H 4.378191 6.570603 7.353957 6.380072 4.111341 28 H 5.688212 7.646730 8.178333 7.001506 4.828440 29 H 8.139574 10.036794 10.422986 9.050632 6.928732 30 H 11.019575 12.450107 11.967672 9.894229 8.054149 31 H 11.662831 13.314798 13.011626 10.951662 8.897231 26 27 28 29 30 26 H 0.000000 27 H 2.242374 0.000000 28 H 3.879008 2.261645 0.000000 29 H 6.344081 4.541073 2.494893 0.000000 30 H 9.359087 7.469733 5.912649 4.485758 0.000000 31 H 9.797282 7.700755 6.390954 4.826694 1.809981 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.512542 -0.790432 -0.501957 2 8 0 -4.533854 -1.359594 0.358706 3 6 0 -3.422081 -0.576384 0.192130 4 6 0 -3.780313 0.586580 -0.472865 5 8 0 -5.116639 0.558624 -0.746340 6 6 0 -2.876889 1.584253 -0.738981 7 6 0 -1.570094 1.374628 -0.298962 8 6 0 -1.204675 0.209026 0.366632 9 6 0 -2.144267 -0.802191 0.619467 10 1 0 -1.848037 -1.706357 1.129662 11 6 0 0.204301 -0.040223 0.784108 12 8 0 0.562822 -1.172082 1.047469 13 6 0 1.083257 1.142487 0.940911 14 6 0 2.399920 1.285502 0.733122 15 6 0 3.456746 0.423413 0.196349 16 6 0 3.323457 -0.926418 -0.143903 17 6 0 4.392254 -1.617213 -0.686987 18 6 0 5.614498 -0.991941 -0.891581 19 6 0 5.766658 0.341146 -0.546524 20 6 0 4.697733 1.036246 -0.010885 21 1 0 4.817585 2.080435 0.249201 22 1 0 6.715030 0.838690 -0.695566 23 1 0 6.444459 -1.543231 -1.311936 24 1 0 4.271452 -2.660428 -0.945147 25 1 0 2.393590 -1.436764 0.041527 26 1 0 2.768070 2.281640 0.960383 27 1 0 0.563270 2.029383 1.282042 28 1 0 -0.820300 2.125066 -0.504469 29 1 0 -3.170195 2.481034 -1.263267 30 1 0 -5.520606 -1.335082 -1.449941 31 1 0 -6.480727 -0.800843 -0.011613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3151128 0.1404929 0.1338826 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1255.9830252669 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.04D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003250 -0.000081 -0.001071 Ang= 0.39 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523258618 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0056 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 0.002279237 0.001191030 0.002285115 2 8 0.001347531 -0.000596012 -0.001765381 3 6 -0.003020555 -0.000414508 0.002866372 4 6 -0.000061296 0.001787228 -0.004280141 5 8 -0.000024731 -0.001572735 0.001573705 6 6 -0.000340839 0.000216581 -0.001221396 7 6 -0.000439861 -0.000158422 0.001884588 8 6 0.002538980 0.000137466 -0.002196078 9 6 -0.001046510 -0.000342716 -0.000431119 10 1 -0.000136245 0.000023552 0.000152326 11 6 -0.004002396 -0.000943602 0.004625008 12 8 0.002353524 0.000578606 -0.001526161 13 6 0.001950872 -0.000458888 -0.000403035 14 6 -0.001057193 0.001198831 -0.000793910 15 6 0.000554442 -0.000361795 0.000035363 16 6 -0.000597681 0.000814929 -0.000096941 17 6 -0.000428413 -0.000942357 0.000406318 18 6 -0.000103920 -0.000735684 0.000283674 19 6 0.000946742 -0.000003910 0.000263061 20 6 0.000285856 0.000491022 -0.000354491 21 1 0.000123173 0.000129850 0.000014968 22 1 0.000133856 0.000021385 0.000015832 23 1 0.000023493 -0.000187911 0.000084932 24 1 -0.000137612 -0.000038118 0.000065859 25 1 -0.000427158 0.000151277 -0.000399606 26 1 0.000299443 -0.000074425 0.000481383 27 1 -0.000314851 0.000158670 -0.000284702 28 1 0.000334373 0.000105931 -0.000213096 29 1 0.000134031 0.000111971 -0.000089235 30 1 -0.000802452 -0.000273861 -0.000720149 31 1 -0.000363839 -0.000013384 -0.000263063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004625008 RMS 0.001229301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002690501 RMS 0.000648531 Search for a local minimum. Step number 2 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-03 DEPred=-1.98D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2530D-01 Trust test= 9.92D-01 RLast= 1.42D-01 DXMaxT set to 4.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.00997 0.01007 0.01212 0.01521 Eigenvalues --- 0.01694 0.01753 0.01867 0.01972 0.02009 Eigenvalues --- 0.02023 0.02062 0.02075 0.02094 0.02100 Eigenvalues --- 0.02135 0.02143 0.02151 0.02156 0.02164 Eigenvalues --- 0.02173 0.02190 0.02202 0.02239 0.02277 Eigenvalues --- 0.02690 0.07701 0.10060 0.11587 0.11809 Eigenvalues --- 0.15957 0.15991 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21961 0.22000 0.22002 0.22175 0.22449 Eigenvalues --- 0.23384 0.23453 0.23506 0.24428 0.24761 Eigenvalues --- 0.24802 0.24968 0.24988 0.25580 0.33073 Eigenvalues --- 0.34155 0.34268 0.34731 0.35050 0.35079 Eigenvalues --- 0.35146 0.35256 0.35283 0.35284 0.35360 Eigenvalues --- 0.35419 0.35456 0.35788 0.36064 0.36318 Eigenvalues --- 0.38795 0.41171 0.41235 0.41711 0.41922 Eigenvalues --- 0.44638 0.44972 0.45318 0.46331 0.46514 Eigenvalues --- 0.46707 0.47661 0.48209 0.48582 0.51981 Eigenvalues --- 0.55043 0.88888 RFO step: Lambda=-5.89745527D-04 EMin= 8.74337449D-03 Quartic linear search produced a step of 0.00445. Iteration 1 RMS(Cart)= 0.08228807 RMS(Int)= 0.00150061 Iteration 2 RMS(Cart)= 0.00273805 RMS(Int)= 0.00021131 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00021131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68748 -0.00132 -0.00009 -0.00632 -0.00641 2.68107 R2 2.69670 -0.00110 -0.00008 -0.00564 -0.00573 2.69097 R3 2.06610 0.00057 -0.00002 0.00101 0.00099 2.06709 R4 2.05097 0.00035 -0.00002 0.00033 0.00031 2.05128 R5 2.58914 -0.00134 -0.00005 -0.00424 -0.00429 2.58485 R6 2.62055 0.00269 -0.00005 0.00462 0.00457 2.62512 R7 2.58168 0.00011 -0.00009 -0.00242 -0.00251 2.57917 R8 2.57817 -0.00191 -0.00007 -0.00605 -0.00612 2.57205 R9 2.59268 0.00024 -0.00008 -0.00188 -0.00196 2.59072 R10 2.63566 0.00175 -0.00006 0.00183 0.00177 2.63743 R11 2.03978 0.00017 -0.00004 -0.00088 -0.00092 2.03886 R12 2.62881 -0.00018 -0.00009 -0.00360 -0.00369 2.62512 R13 2.04194 0.00033 -0.00004 -0.00043 -0.00047 2.04146 R14 2.65190 0.00162 -0.00005 0.00181 0.00175 2.65365 R15 2.81666 0.00197 0.00001 0.00609 0.00610 2.82276 R16 2.04018 0.00019 -0.00004 -0.00075 -0.00079 2.03938 R17 2.29818 -0.00252 -0.00011 -0.00622 -0.00633 2.29185 R18 2.80034 0.00108 0.00000 0.00321 0.00321 2.80355 R19 2.53338 -0.00046 -0.00011 -0.00441 -0.00452 2.52887 R20 2.04697 0.00023 -0.00004 -0.00061 -0.00065 2.04632 R21 2.76972 0.00081 0.00000 0.00224 0.00224 2.77197 R22 2.05231 0.00019 -0.00004 -0.00075 -0.00079 2.05152 R23 2.64263 0.00051 -0.00008 -0.00131 -0.00138 2.64125 R24 2.64464 0.00067 -0.00007 -0.00080 -0.00088 2.64377 R25 2.61470 0.00112 -0.00008 0.00001 -0.00007 2.61464 R26 2.03485 0.00053 -0.00004 0.00030 0.00027 2.03512 R27 2.62305 0.00078 -0.00007 -0.00062 -0.00069 2.62236 R28 2.04365 0.00013 -0.00004 -0.00088 -0.00092 2.04273 R29 2.61803 0.00133 -0.00008 0.00046 0.00038 2.61841 R30 2.04357 0.00020 -0.00004 -0.00064 -0.00067 2.04290 R31 2.61348 0.00111 -0.00008 -0.00015 -0.00023 2.61325 R32 2.04333 0.00013 -0.00004 -0.00086 -0.00090 2.04243 R33 2.04609 0.00017 -0.00004 -0.00071 -0.00075 2.04534 A1 1.86613 0.00059 -0.00004 0.00268 0.00257 1.86871 A2 1.90756 0.00018 0.00001 0.00295 0.00296 1.91052 A3 1.91414 -0.00007 0.00002 0.00012 0.00016 1.91431 A4 1.90127 0.00006 0.00000 0.00163 0.00163 1.90290 A5 1.91126 -0.00009 0.00002 -0.00009 -0.00006 1.91121 A6 1.96100 -0.00060 -0.00001 -0.00680 -0.00681 1.95419 A7 1.82974 0.00037 0.00006 0.00482 0.00480 1.83455 A8 1.90507 -0.00079 -0.00002 -0.00219 -0.00224 1.90283 A9 2.24779 0.00075 0.00003 0.00266 0.00271 2.25050 A10 2.12967 0.00004 -0.00001 -0.00029 -0.00030 2.12937 A11 1.90919 -0.00028 -0.00003 -0.00049 -0.00055 1.90864 A12 2.13264 -0.00041 0.00000 -0.00157 -0.00157 2.13107 A13 2.24081 0.00070 0.00003 0.00226 0.00230 2.24310 A14 1.83049 0.00025 0.00007 0.00439 0.00438 1.83487 A15 2.03362 -0.00004 0.00000 0.00012 0.00011 2.03373 A16 2.11698 0.00008 0.00000 0.00018 0.00017 2.11715 A17 2.13259 -0.00005 0.00001 -0.00029 -0.00029 2.13230 A18 2.12117 0.00048 0.00001 0.00212 0.00214 2.12331 A19 2.07804 -0.00049 -0.00002 -0.00298 -0.00300 2.07504 A20 2.08362 0.00001 0.00000 0.00088 0.00089 2.08450 A21 2.11076 -0.00026 -0.00002 -0.00212 -0.00215 2.10861 A22 2.12051 0.00059 0.00005 0.00409 0.00413 2.12464 A23 2.05100 -0.00032 -0.00002 -0.00175 -0.00178 2.04922 A24 2.03844 0.00019 0.00002 0.00176 0.00178 2.04022 A25 2.14466 -0.00013 -0.00002 -0.00126 -0.00127 2.14339 A26 2.10008 -0.00006 -0.00001 -0.00050 -0.00051 2.09957 A27 2.08859 0.00154 -0.00006 0.00637 0.00478 2.09337 A28 2.04526 -0.00092 0.00006 0.00018 -0.00130 2.04397 A29 2.14722 -0.00056 0.00000 -0.00032 -0.00185 2.14537 A30 2.28007 -0.00162 0.00003 -0.00646 -0.00644 2.27364 A31 1.98457 0.00042 -0.00001 0.00076 0.00074 1.98531 A32 2.01854 0.00121 -0.00001 0.00571 0.00569 2.02424 A33 2.34926 -0.00184 0.00005 -0.00679 -0.00675 2.34251 A34 1.98051 0.00139 -0.00002 0.00660 0.00657 1.98707 A35 1.95165 0.00046 -0.00002 0.00066 0.00063 1.95227 A36 2.19954 -0.00156 0.00002 -0.00558 -0.00557 2.19397 A37 2.02200 0.00129 -0.00001 0.00508 0.00507 2.02708 A38 2.06142 0.00027 -0.00001 0.00062 0.00060 2.06202 A39 2.09877 0.00014 0.00000 0.00059 0.00059 2.09937 A40 2.09196 -0.00027 0.00000 -0.00151 -0.00152 2.09044 A41 2.09211 0.00013 0.00000 0.00096 0.00096 2.09307 A42 2.10963 -0.00021 0.00000 -0.00098 -0.00099 2.10864 A43 2.08176 0.00005 -0.00001 -0.00003 -0.00003 2.08173 A44 2.09176 0.00015 0.00001 0.00102 0.00103 2.09278 A45 2.08685 0.00002 0.00001 0.00049 0.00049 2.08734 A46 2.09838 -0.00005 0.00000 -0.00047 -0.00047 2.09791 A47 2.09793 0.00004 0.00000 -0.00001 -0.00002 2.09791 A48 2.08886 0.00001 -0.00001 -0.00006 -0.00007 2.08880 A49 2.09991 0.00003 0.00001 0.00037 0.00038 2.10029 A50 2.09441 -0.00004 0.00000 -0.00031 -0.00031 2.09410 A51 2.12073 -0.00023 0.00001 -0.00063 -0.00061 2.12012 A52 2.07703 0.00014 0.00000 0.00055 0.00055 2.07758 A53 2.08540 0.00009 -0.00001 0.00008 0.00007 2.08547 D1 -0.37401 0.00015 0.00008 0.01965 0.01974 -0.35427 D2 1.68142 0.00064 0.00006 0.02462 0.02468 1.70610 D3 -2.44482 -0.00004 0.00007 0.01816 0.01824 -2.42658 D4 0.37043 -0.00017 -0.00008 -0.01992 -0.02001 0.35043 D5 -1.68911 -0.00073 -0.00007 -0.02574 -0.02580 -1.71491 D6 2.44312 0.00004 -0.00007 -0.01829 -0.01837 2.42475 D7 0.23703 -0.00024 -0.00004 -0.01226 -0.01229 0.22473 D8 -2.94331 -0.00013 0.00000 -0.00682 -0.00682 -2.95013 D9 -0.00672 0.00002 -0.00001 -0.00025 -0.00026 -0.00699 D10 3.10181 0.00013 0.00004 0.00563 0.00566 3.10748 D11 -3.11270 -0.00010 -0.00004 -0.00533 -0.00537 -3.11807 D12 -0.00417 0.00001 0.00001 0.00056 0.00056 -0.00361 D13 -3.08683 -0.00015 -0.00003 -0.00767 -0.00770 -3.09454 D14 0.05396 -0.00014 -0.00004 -0.00738 -0.00742 0.04654 D15 0.01159 -0.00005 0.00001 -0.00164 -0.00163 0.00997 D16 -3.13080 -0.00004 0.00000 -0.00135 -0.00135 -3.13214 D17 -0.22584 0.00023 0.00005 0.01271 0.01275 -0.21309 D18 2.95144 0.00014 0.00000 0.00645 0.00644 2.95788 D19 -0.00552 0.00002 -0.00001 0.00045 0.00044 -0.00508 D20 3.13476 0.00002 -0.00001 0.00010 0.00009 3.13485 D21 3.09629 0.00013 0.00005 0.00746 0.00751 3.10380 D22 -0.04662 0.00012 0.00004 0.00711 0.00715 -0.03946 D23 0.00735 -0.00002 0.00000 -0.00028 -0.00028 0.00707 D24 3.12002 0.00002 0.00000 0.00101 0.00101 3.12103 D25 -3.13292 -0.00001 0.00000 0.00008 0.00008 -3.13283 D26 -0.02025 0.00002 0.00000 0.00137 0.00137 -0.01888 D27 0.00020 -0.00002 0.00001 -0.00087 -0.00085 -0.00065 D28 3.09454 0.00008 0.00001 0.00472 0.00474 3.09928 D29 -3.11238 -0.00004 0.00001 -0.00209 -0.00208 -3.11447 D30 -0.01804 0.00005 0.00001 0.00349 0.00350 -0.01453 D31 -0.00961 0.00005 -0.00002 0.00178 0.00176 -0.00784 D32 3.13276 0.00004 -0.00001 0.00151 0.00149 3.13425 D33 -3.10578 -0.00007 -0.00002 -0.00374 -0.00375 -3.10952 D34 0.03659 -0.00008 -0.00001 -0.00402 -0.00402 0.03257 D35 -2.81733 0.00006 -0.00022 0.00060 0.00046 -2.81687 D36 0.39187 -0.00095 -0.00013 -0.09917 -0.09939 0.29248 D37 0.27856 0.00015 -0.00022 0.00598 0.00585 0.28442 D38 -2.79542 -0.00086 -0.00013 -0.09378 -0.09401 -2.88942 D39 -2.57523 0.00031 -0.00012 0.02514 0.02491 -2.55032 D40 0.56891 0.00030 -0.00007 0.02614 0.02595 0.59486 D41 0.63644 -0.00083 -0.00003 -0.07854 -0.07845 0.55799 D42 -2.50261 -0.00083 0.00002 -0.07754 -0.07741 -2.58002 D43 0.09521 -0.00029 -0.00002 -0.01293 -0.01296 0.08225 D44 -3.11731 -0.00014 0.00001 -0.00340 -0.00338 -3.12069 D45 -3.04897 -0.00029 -0.00007 -0.01395 -0.01402 -3.06299 D46 0.02171 -0.00013 -0.00004 -0.00441 -0.00445 0.01726 D47 -0.11771 -0.00024 -0.00007 -0.02256 -0.02263 -0.14034 D48 3.00064 -0.00014 -0.00005 -0.01614 -0.01619 2.98445 D49 3.09395 -0.00042 -0.00010 -0.03216 -0.03225 3.06170 D50 -0.07088 -0.00032 -0.00008 -0.02574 -0.02581 -0.09670 D51 3.10200 0.00017 0.00002 0.00828 0.00828 3.11028 D52 -0.06780 0.00017 0.00005 0.00971 0.00974 -0.05806 D53 -0.01588 0.00004 -0.00001 0.00168 0.00168 -0.01420 D54 3.09750 0.00005 0.00003 0.00311 0.00314 3.10064 D55 -3.11100 -0.00006 -0.00001 -0.00483 -0.00486 -3.11586 D56 0.02326 -0.00005 -0.00001 -0.00399 -0.00401 0.01925 D57 0.00929 0.00001 0.00001 0.00096 0.00097 0.01026 D58 -3.13964 0.00002 0.00001 0.00181 0.00182 -3.13781 D59 0.01108 -0.00007 0.00000 -0.00289 -0.00289 0.00819 D60 -3.14065 -0.00005 0.00001 -0.00206 -0.00205 3.14048 D61 -3.10230 -0.00007 -0.00003 -0.00428 -0.00431 -3.10662 D62 0.02916 -0.00006 -0.00002 -0.00345 -0.00348 0.02568 D63 0.00088 0.00003 0.00000 0.00140 0.00140 0.00228 D64 3.13595 0.00003 0.00001 0.00154 0.00155 3.13750 D65 -3.13053 0.00002 -0.00001 0.00058 0.00057 -3.12996 D66 0.00455 0.00001 0.00000 0.00071 0.00072 0.00527 D67 -0.00755 0.00003 0.00000 0.00125 0.00125 -0.00630 D68 3.13564 0.00000 0.00000 -0.00036 -0.00036 3.13528 D69 3.14056 0.00003 -0.00001 0.00111 0.00110 -3.14152 D70 0.00057 0.00000 -0.00001 -0.00050 -0.00051 0.00006 D71 0.00238 -0.00004 -0.00001 -0.00244 -0.00245 -0.00007 D72 -3.13185 -0.00006 -0.00001 -0.00329 -0.00331 -3.13515 D73 -3.14081 -0.00001 -0.00001 -0.00083 -0.00084 3.14154 D74 0.00815 -0.00003 -0.00001 -0.00168 -0.00170 0.00645 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.334693 0.001800 NO RMS Displacement 0.082397 0.001200 NO Predicted change in Energy=-3.083175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018843 -0.096514 0.011775 2 8 0 0.041386 -0.186078 1.427524 3 6 0 1.360477 -0.072230 1.771081 4 6 0 2.079499 0.368460 0.667200 5 8 0 1.233676 0.530473 -0.386770 6 6 0 3.427309 0.612369 0.725658 7 6 0 4.046057 0.400994 1.958689 8 6 0 3.333223 -0.041862 3.065712 9 6 0 1.954255 -0.292913 2.980009 10 1 0 1.409957 -0.643240 3.843532 11 6 0 4.002916 -0.319598 4.371710 12 8 0 3.448695 -1.008678 5.201697 13 6 0 5.361074 0.244061 4.568413 14 6 0 6.410786 -0.243050 5.240468 15 6 0 6.679390 -1.500491 5.946427 16 6 0 5.742485 -2.503096 6.211996 17 6 0 6.127791 -3.665076 6.856751 18 6 0 7.442693 -3.852490 7.258738 19 6 0 8.380850 -2.862648 7.013844 20 6 0 7.998856 -1.702574 6.365275 21 1 0 8.735505 -0.933952 6.170218 22 1 0 9.406991 -2.993567 7.326958 23 1 0 7.732057 -4.762703 7.765161 24 1 0 5.389481 -4.429365 7.054861 25 1 0 4.711800 -2.358805 5.935116 26 1 0 7.279995 0.407250 5.228262 27 1 0 5.508935 1.203263 4.088140 28 1 0 5.110809 0.562993 2.042945 29 1 0 3.974286 0.948539 -0.141447 30 1 0 -0.020619 -1.102271 -0.416505 31 1 0 -0.823216 0.512044 -0.302680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418759 0.000000 3 C 2.212629 1.367843 0.000000 4 C 2.211806 2.244885 1.389156 0.000000 5 O 1.423998 2.286190 2.244025 1.361072 0.000000 6 C 3.553840 3.548888 2.415239 1.370949 2.460940 7 C 4.500715 4.082178 2.733400 2.352945 3.664345 8 C 4.507176 3.679763 2.359814 2.737343 4.081090 9 C 3.548917 2.465906 1.364838 2.408773 3.540113 10 H 4.112964 2.814086 2.150245 3.400133 4.393646 11 C 5.910299 4.937588 3.715770 4.230408 5.570856 12 O 6.287386 5.150807 4.123921 4.932836 6.205341 13 C 7.029820 6.192680 4.891818 5.099380 6.455330 14 C 8.259396 7.423681 6.129555 6.328409 7.685480 15 C 9.030733 8.137030 6.911171 7.247221 8.595929 16 C 8.774648 7.795016 6.695732 7.239341 8.548427 17 C 9.844164 8.867032 7.842185 8.424287 9.696576 18 C 11.033557 10.110637 9.022089 9.488342 10.780354 19 C 11.251828 10.388343 9.195577 9.509310 10.833488 20 C 10.326035 9.486963 8.236062 8.473254 9.815511 21 H 10.705509 9.931776 8.630528 8.733951 10.070555 22 H 12.249169 11.419277 10.205311 10.456948 11.778096 23 H 11.890416 10.966201 9.926055 10.424073 11.691905 24 H 9.860142 8.847289 7.945806 8.647388 9.861469 25 H 7.888458 6.844844 5.813689 6.489832 7.772484 26 H 8.954878 8.197262 6.871877 6.917366 8.252377 27 H 6.960408 6.237246 4.919893 4.915359 6.225375 28 H 5.521659 5.161289 3.813451 3.334570 4.575667 29 H 4.094037 4.383689 3.395840 2.140238 2.783146 30 H 1.093859 2.060023 2.784590 2.783516 2.059124 31 H 1.085489 2.056336 3.067633 3.063827 2.058692 6 7 8 9 10 6 C 0.000000 7 C 1.395670 0.000000 8 C 2.431609 1.389155 0.000000 9 C 2.841042 2.429040 1.404252 0.000000 10 H 3.920127 3.404714 2.160002 1.079194 0.000000 11 C 3.807044 2.518687 1.493739 2.476803 2.665924 12 O 4.760586 3.586240 2.347445 2.771564 2.476815 13 C 4.317623 2.926527 2.540087 3.797075 4.113888 14 C 5.478721 4.095950 3.773782 4.997281 5.207674 15 C 6.503586 5.143165 4.650048 5.708307 5.737941 16 C 6.720571 5.422382 4.664903 5.448057 5.276313 17 C 7.948549 6.697578 5.942159 6.619592 6.361519 18 C 8.873523 7.597354 6.999292 7.816716 7.639163 19 C 8.726660 7.415955 7.001651 8.011023 7.973080 20 C 7.619927 6.282326 5.950900 7.069962 7.134070 21 H 7.759594 6.442824 6.294317 7.521550 7.691660 22 H 9.609191 8.311497 7.985076 9.040618 9.033872 23 H 9.847683 8.600319 7.982537 8.732679 8.504004 24 H 8.326344 7.148995 6.276279 6.746512 6.362702 25 H 6.133208 4.885865 3.937280 4.539231 4.268495 26 H 5.929478 4.598750 4.522757 5.823089 6.121956 27 H 3.998576 2.705219 2.707290 4.012760 4.502335 28 H 2.138190 1.080296 2.138156 3.402131 4.288754 29 H 1.078919 2.171527 3.417269 3.919849 4.998960 30 H 4.016557 4.943602 4.949602 4.011421 4.517208 31 H 4.374300 5.369910 5.378556 4.374740 4.849001 11 12 13 14 15 11 C 0.000000 12 O 1.212794 0.000000 13 C 1.483576 2.372255 0.000000 14 C 2.560945 3.059684 1.338218 0.000000 15 C 3.322312 3.351700 2.584635 1.466862 0.000000 16 C 3.343713 2.918126 3.223928 2.549177 1.397690 17 C 4.677899 4.119855 4.594093 3.795091 2.412132 18 C 5.713871 5.317020 5.324726 4.262195 2.799409 19 C 5.710892 5.572004 4.975020 3.726703 2.426895 20 C 4.674875 4.747564 3.738448 2.432564 1.399022 21 H 5.099947 5.375311 3.916667 2.597326 2.144448 22 H 6.714732 6.630068 5.870370 4.571218 3.402198 23 H 6.720355 6.245897 6.395970 5.342948 3.880455 24 H 5.100200 4.347638 5.293783 4.675502 3.386856 25 H 2.665543 1.989015 3.010705 2.800984 2.146682 26 H 3.464280 4.084656 2.035752 1.085616 2.125079 27 H 2.160466 3.221379 1.082864 2.057429 3.483315 28 H 2.725718 3.900062 2.557799 3.544544 4.685678 29 H 4.688025 5.714555 4.960066 6.026726 7.097714 30 H 6.303048 6.603718 7.458192 8.608284 9.248546 31 H 6.770014 7.131619 7.876852 9.144803 9.969490 16 17 18 19 20 16 C 0.000000 17 C 1.383606 0.000000 18 C 2.409821 1.387691 0.000000 19 C 2.780865 2.396841 1.385604 0.000000 20 C 2.399071 2.755694 2.393686 1.382872 0.000000 21 H 3.379664 3.838038 3.372551 2.134796 1.082348 22 H 3.861646 3.380115 2.144964 1.080808 2.138771 23 H 3.387704 2.145615 1.081056 2.143739 3.375685 24 H 2.132028 1.080966 2.142435 3.377066 3.836634 25 H 1.076937 2.135599 3.382432 3.857388 3.379410 26 H 3.435372 4.534687 4.721725 3.884896 2.502182 27 H 4.278132 5.634618 6.273177 5.774018 4.452970 28 H 5.213531 6.487183 7.220711 6.865713 5.670639 29 H 7.443558 8.654352 9.478527 9.227196 8.097098 30 H 8.894532 9.862614 11.053238 11.353136 10.519737 31 H 9.728335 10.817683 12.022871 12.232534 11.278081 21 22 23 24 25 21 H 0.000000 22 H 2.455800 0.000000 23 H 4.267327 2.475332 0.000000 24 H 4.918981 4.275037 2.470487 0.000000 25 H 4.275006 4.938114 4.271972 2.449550 0.000000 26 H 2.191943 4.527051 5.776558 5.504847 3.840094 27 H 4.394712 6.580135 7.352245 6.367276 4.090853 28 H 5.693299 7.682909 8.244861 7.079590 4.883145 29 H 8.127121 10.041492 10.452444 9.094585 6.957519 30 H 10.958237 12.345771 11.850840 9.806122 8.019835 31 H 11.634365 13.234720 12.888200 10.823517 8.819766 26 27 28 29 30 26 H 0.000000 27 H 2.251704 0.000000 28 H 3.856924 2.179741 0.000000 29 H 6.328861 4.506599 2.492369 0.000000 30 H 9.350989 7.495550 5.929043 4.498971 0.000000 31 H 9.811438 7.736486 6.381003 4.820015 1.806414 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.468359 -0.849103 -0.536484 2 8 0 -4.478604 -1.416091 0.307189 3 6 0 -3.390674 -0.596608 0.181289 4 6 0 -3.777522 0.574608 -0.457737 5 8 0 -5.104900 0.510779 -0.751862 6 6 0 -2.900770 1.603387 -0.686694 7 6 0 -1.592203 1.418649 -0.237899 8 6 0 -1.198399 0.248949 0.399654 9 6 0 -2.112277 -0.795021 0.616164 10 1 0 -1.795647 -1.702857 1.106306 11 6 0 0.213835 0.027599 0.833079 12 8 0 0.605282 -1.095531 1.070184 13 6 0 1.091931 1.220835 0.911386 14 6 0 2.401658 1.348459 0.668167 15 6 0 3.441654 0.444222 0.165727 16 6 0 3.292694 -0.927928 -0.054620 17 6 0 4.341462 -1.670058 -0.568130 18 6 0 5.558101 -1.071606 -0.863647 19 6 0 5.725657 0.285395 -0.639212 20 6 0 4.677163 1.029882 -0.130551 21 1 0 4.809523 2.090812 0.037931 22 1 0 6.670009 0.762656 -0.859591 23 1 0 6.372114 -1.661681 -1.260987 24 1 0 4.208691 -2.730387 -0.731106 25 1 0 2.365398 -1.412860 0.199855 26 1 0 2.782389 2.352196 0.829777 27 1 0 0.576389 2.122316 1.218216 28 1 0 -0.864694 2.197262 -0.415470 29 1 0 -3.213638 2.505078 -1.189817 30 1 0 -5.472878 -1.373392 -1.496500 31 1 0 -6.435572 -0.892359 -0.045652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2846090 0.1423774 0.1350269 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1258.3839183641 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.02D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014825 -0.000845 -0.000514 Ang= 1.70 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.522968413 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0055 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 -0.000022927 0.000196941 0.000293289 2 8 -0.000012816 -0.000588772 0.000240431 3 6 -0.000893004 -0.000243566 0.001014463 4 6 0.000048410 0.000632066 -0.001459444 5 8 0.000585668 -0.000225928 -0.000361582 6 6 -0.000209574 0.000085777 -0.000781894 7 6 0.000686462 0.000397415 0.000815461 8 6 0.000368278 0.002795684 0.001287912 9 6 -0.000819716 -0.000294106 0.000309924 10 1 -0.000285745 -0.000161104 0.000473512 11 6 0.005204085 -0.007285654 -0.004523232 12 8 -0.004946211 0.003464308 0.001630952 13 6 -0.003443283 0.004080993 -0.000551754 14 6 0.000856572 -0.001124708 0.001759129 15 6 0.000019020 0.000514339 -0.000434008 16 6 -0.001100041 -0.000750737 0.000362370 17 6 0.000471037 -0.000635335 0.000312087 18 6 -0.000223945 -0.000972517 0.000337418 19 6 0.000752307 0.000074150 0.000035622 20 6 0.000409939 0.000659552 -0.000367593 21 1 0.000383467 0.000385927 -0.000114925 22 1 0.000444620 0.000030734 0.000090952 23 1 0.000144984 -0.000353305 0.000320479 24 1 -0.000338781 -0.000350876 0.000104621 25 1 0.001260922 -0.000761047 0.000669412 26 1 0.000631961 0.000018365 -0.000169148 27 1 0.000453282 0.000294779 0.000192981 28 1 0.000108552 -0.000037566 -0.000560541 29 1 0.000363042 0.000205592 -0.000311229 30 1 -0.000418528 -0.000236539 -0.000397686 31 1 -0.000478038 0.000185138 -0.000217978 ------------------------------------------------------------------- Cartesian Forces: Max 0.007285654 RMS 0.001477690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010523465 RMS 0.001719334 Search for a local minimum. Step number 3 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.90D-04 DEPred=-3.08D-04 R=-9.41D-01 Trust test=-9.41D-01 RLast= 1.99D-01 DXMaxT set to 2.13D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65665. Iteration 1 RMS(Cart)= 0.05368737 RMS(Int)= 0.00064229 Iteration 2 RMS(Cart)= 0.00124719 RMS(Int)= 0.00004760 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68107 0.00056 0.00421 0.00000 0.00421 2.68528 R2 2.69097 0.00075 0.00376 0.00000 0.00376 2.69473 R3 2.06709 0.00038 -0.00065 0.00000 -0.00065 2.06644 R4 2.05128 0.00054 -0.00021 0.00000 -0.00021 2.05107 R5 2.58485 0.00026 0.00282 0.00000 0.00281 2.58766 R6 2.62512 0.00155 -0.00300 0.00000 -0.00301 2.62212 R7 2.57917 0.00068 0.00165 0.00000 0.00165 2.58082 R8 2.57205 0.00018 0.00402 0.00000 0.00402 2.57607 R9 2.59072 0.00084 0.00129 0.00000 0.00129 2.59201 R10 2.63743 0.00153 -0.00117 0.00000 -0.00117 2.63627 R11 2.03886 0.00050 0.00061 0.00000 0.00061 2.03947 R12 2.62512 0.00113 0.00242 0.00000 0.00242 2.62754 R13 2.04146 0.00006 0.00031 0.00000 0.00031 2.04177 R14 2.65365 0.00154 -0.00115 0.00000 -0.00115 2.65250 R15 2.82276 0.00064 -0.00401 0.00000 -0.00401 2.81875 R16 2.03938 0.00057 0.00052 0.00000 0.00052 2.03990 R17 2.29185 0.00141 0.00416 0.00000 0.00416 2.29600 R18 2.80355 0.00139 -0.00211 0.00000 -0.00211 2.80144 R19 2.52887 0.00556 0.00297 0.00000 0.00297 2.53183 R20 2.04632 0.00024 0.00043 0.00000 0.00043 2.04674 R21 2.77197 0.00291 -0.00147 0.00000 -0.00147 2.77049 R22 2.05152 0.00052 0.00052 0.00000 0.00052 2.05204 R23 2.64125 0.00215 0.00091 0.00000 0.00091 2.64216 R24 2.64377 0.00141 0.00057 0.00000 0.00057 2.64434 R25 2.61464 0.00180 0.00004 0.00000 0.00004 2.61468 R26 2.03512 -0.00148 -0.00018 0.00000 -0.00018 2.03494 R27 2.62236 0.00049 0.00046 0.00000 0.00046 2.62281 R28 2.04273 0.00050 0.00060 0.00000 0.00060 2.04333 R29 2.61841 0.00087 -0.00025 0.00000 -0.00025 2.61816 R30 2.04290 0.00049 0.00044 0.00000 0.00044 2.04334 R31 2.61325 0.00097 0.00015 0.00000 0.00015 2.61340 R32 2.04243 0.00044 0.00059 0.00000 0.00059 2.04302 R33 2.04534 0.00055 0.00049 0.00000 0.00049 2.04584 A1 1.86871 -0.00002 -0.00169 0.00000 -0.00168 1.86703 A2 1.91052 0.00010 -0.00194 0.00000 -0.00194 1.90858 A3 1.91431 0.00008 -0.00011 0.00000 -0.00011 1.91419 A4 1.90290 0.00006 -0.00107 0.00000 -0.00107 1.90183 A5 1.91121 0.00011 0.00004 0.00000 0.00003 1.91124 A6 1.95419 -0.00031 0.00447 0.00000 0.00447 1.95866 A7 1.83455 0.00024 -0.00315 0.00000 -0.00314 1.83141 A8 1.90283 -0.00019 0.00147 0.00000 0.00148 1.90430 A9 2.25050 0.00011 -0.00178 0.00000 -0.00178 2.24872 A10 2.12937 0.00008 0.00020 0.00000 0.00020 2.12957 A11 1.90864 -0.00009 0.00036 0.00000 0.00037 1.90901 A12 2.13107 -0.00019 0.00103 0.00000 0.00103 2.13210 A13 2.24310 0.00028 -0.00151 0.00000 -0.00151 2.24159 A14 1.83487 0.00016 -0.00288 0.00000 -0.00286 1.83201 A15 2.03373 0.00020 -0.00007 0.00000 -0.00007 2.03366 A16 2.11715 0.00005 -0.00011 0.00000 -0.00011 2.11704 A17 2.13230 -0.00025 0.00019 0.00000 0.00019 2.13249 A18 2.12331 -0.00005 -0.00141 0.00000 -0.00141 2.12190 A19 2.07504 -0.00052 0.00197 0.00000 0.00197 2.07701 A20 2.08450 0.00057 -0.00058 0.00000 -0.00058 2.08392 A21 2.10861 -0.00023 0.00141 0.00000 0.00141 2.11002 A22 2.12464 0.00168 -0.00271 0.00000 -0.00271 2.12193 A23 2.04922 -0.00146 0.00117 0.00000 0.00117 2.05039 A24 2.04022 0.00020 -0.00117 0.00000 -0.00117 2.03905 A25 2.14339 -0.00009 0.00083 0.00000 0.00083 2.14423 A26 2.09957 -0.00011 0.00033 0.00000 0.00033 2.09990 A27 2.09337 -0.00244 -0.00314 0.00000 -0.00279 2.09058 A28 2.04397 -0.00090 0.00085 0.00000 0.00120 2.04516 A29 2.14537 0.00347 0.00122 0.00000 0.00156 2.14693 A30 2.27364 0.00778 0.00423 0.00000 0.00423 2.27786 A31 1.98531 -0.00338 -0.00049 0.00000 -0.00049 1.98482 A32 2.02424 -0.00440 -0.00374 0.00000 -0.00374 2.02050 A33 2.34251 0.01052 0.00443 0.00000 0.00444 2.34695 A34 1.98707 -0.00504 -0.00431 0.00000 -0.00431 1.98276 A35 1.95227 -0.00550 -0.00041 0.00000 -0.00041 1.95186 A36 2.19397 0.00659 0.00366 0.00000 0.00366 2.19763 A37 2.02708 -0.00512 -0.00333 0.00000 -0.00333 2.02375 A38 2.06202 -0.00147 -0.00040 0.00000 -0.00040 2.06162 A39 2.09937 0.00021 -0.00039 0.00000 -0.00039 2.09898 A40 2.09044 0.00056 0.00099 0.00000 0.00100 2.09144 A41 2.09307 -0.00076 -0.00063 0.00000 -0.00063 2.09244 A42 2.10864 0.00053 0.00065 0.00000 0.00065 2.10929 A43 2.08173 -0.00026 0.00002 0.00000 0.00002 2.08175 A44 2.09278 -0.00027 -0.00068 0.00000 -0.00068 2.09211 A45 2.08734 -0.00045 -0.00032 0.00000 -0.00032 2.08702 A46 2.09791 0.00026 0.00031 0.00000 0.00031 2.09822 A47 2.09791 0.00019 0.00001 0.00000 0.00001 2.09792 A48 2.08880 0.00010 0.00004 0.00000 0.00004 2.08884 A49 2.10029 0.00004 -0.00025 0.00000 -0.00025 2.10004 A50 2.09410 -0.00014 0.00020 0.00000 0.00020 2.09431 A51 2.12012 0.00109 0.00040 0.00000 0.00040 2.12052 A52 2.07758 -0.00054 -0.00036 0.00000 -0.00036 2.07722 A53 2.08547 -0.00055 -0.00005 0.00000 -0.00005 2.08542 D1 -0.35427 0.00022 -0.01296 0.00000 -0.01296 -0.36723 D2 1.70610 0.00033 -0.01621 0.00000 -0.01621 1.68989 D3 -2.42658 0.00006 -0.01198 0.00000 -0.01198 -2.43856 D4 0.35043 -0.00022 0.01314 0.00000 0.01314 0.36357 D5 -1.71491 -0.00035 0.01694 0.00000 0.01694 -1.69797 D6 2.42475 -0.00008 0.01206 0.00000 0.01207 2.43681 D7 0.22473 -0.00015 0.00807 0.00000 0.00807 0.23281 D8 -2.95013 -0.00010 0.00448 0.00000 0.00448 -2.94565 D9 -0.00699 0.00003 0.00017 0.00000 0.00017 -0.00681 D10 3.10748 0.00006 -0.00372 0.00000 -0.00372 3.10376 D11 -3.11807 -0.00002 0.00352 0.00000 0.00352 -3.11455 D12 -0.00361 0.00001 -0.00037 0.00000 -0.00037 -0.00398 D13 -3.09454 -0.00012 0.00506 0.00000 0.00506 -3.08948 D14 0.04654 -0.00002 0.00488 0.00000 0.00488 0.05141 D15 0.00997 -0.00007 0.00107 0.00000 0.00107 0.01103 D16 -3.13214 0.00003 0.00089 0.00000 0.00088 -3.13126 D17 -0.21309 0.00013 -0.00837 0.00000 -0.00837 -0.22146 D18 2.95788 0.00011 -0.00423 0.00000 -0.00422 2.95366 D19 -0.00508 0.00003 -0.00029 0.00000 -0.00029 -0.00537 D20 3.13485 -0.00001 -0.00006 0.00000 -0.00006 3.13479 D21 3.10380 0.00006 -0.00493 0.00000 -0.00493 3.09887 D22 -0.03946 0.00001 -0.00470 0.00000 -0.00470 -0.04416 D23 0.00707 -0.00002 0.00018 0.00000 0.00018 0.00725 D24 3.12103 -0.00016 -0.00067 0.00000 -0.00067 3.12036 D25 -3.13283 0.00003 -0.00006 0.00000 -0.00006 -3.13289 D26 -0.01888 -0.00012 -0.00090 0.00000 -0.00090 -0.01978 D27 -0.00065 -0.00004 0.00056 0.00000 0.00056 -0.00009 D28 3.09928 -0.00021 -0.00311 0.00000 -0.00311 3.09617 D29 -3.11447 0.00012 0.00137 0.00000 0.00137 -3.11310 D30 -0.01453 -0.00005 -0.00230 0.00000 -0.00230 -0.01684 D31 -0.00784 0.00008 -0.00116 0.00000 -0.00116 -0.00900 D32 3.13425 -0.00001 -0.00098 0.00000 -0.00098 3.13327 D33 -3.10952 0.00017 0.00246 0.00000 0.00246 -3.10706 D34 0.03257 0.00008 0.00264 0.00000 0.00264 0.03521 D35 -2.81687 -0.00231 -0.00031 0.00000 -0.00033 -2.81720 D36 0.29248 0.00213 0.06527 0.00000 0.06529 0.35777 D37 0.28442 -0.00245 -0.00384 0.00000 -0.00387 0.28055 D38 -2.88942 0.00199 0.06173 0.00000 0.06175 -2.82767 D39 -2.55032 -0.00130 -0.01636 0.00000 -0.01634 -2.56665 D40 0.59486 -0.00162 -0.01704 0.00000 -0.01702 0.57784 D41 0.55799 0.00317 0.05152 0.00000 0.05150 0.60948 D42 -2.58002 0.00285 0.05083 0.00000 0.05081 -2.52921 D43 0.08225 0.00050 0.00851 0.00000 0.00851 0.09076 D44 -3.12069 -0.00022 0.00222 0.00000 0.00222 -3.11847 D45 -3.06299 0.00083 0.00921 0.00000 0.00921 -3.05378 D46 0.01726 0.00011 0.00292 0.00000 0.00292 0.02018 D47 -0.14034 -0.00053 0.01486 0.00000 0.01486 -0.12548 D48 2.98445 -0.00060 0.01063 0.00000 0.01063 2.99508 D49 3.06170 0.00018 0.02118 0.00000 0.02118 3.08287 D50 -0.09670 0.00011 0.01695 0.00000 0.01695 -0.07975 D51 3.11028 -0.00009 -0.00544 0.00000 -0.00543 3.10485 D52 -0.05806 -0.00011 -0.00640 0.00000 -0.00639 -0.06445 D53 -0.01420 0.00002 -0.00110 0.00000 -0.00110 -0.01530 D54 3.10064 0.00000 -0.00206 0.00000 -0.00206 3.09858 D55 -3.11586 -0.00001 0.00319 0.00000 0.00320 -3.11266 D56 0.01925 -0.00003 0.00263 0.00000 0.00264 0.02189 D57 0.01026 0.00001 -0.00064 0.00000 -0.00064 0.00962 D58 -3.13781 -0.00001 -0.00120 0.00000 -0.00120 -3.13901 D59 0.00819 0.00000 0.00190 0.00000 0.00190 0.01009 D60 3.14048 -0.00002 0.00135 0.00000 0.00135 -3.14136 D61 -3.10662 0.00000 0.00283 0.00000 0.00283 -3.10378 D62 0.02568 -0.00002 0.00229 0.00000 0.00229 0.02796 D63 0.00228 -0.00002 -0.00092 0.00000 -0.00092 0.00136 D64 3.13750 -0.00005 -0.00102 0.00000 -0.00102 3.13648 D65 -3.12996 0.00000 -0.00037 0.00000 -0.00037 -3.13033 D66 0.00527 -0.00003 -0.00047 0.00000 -0.00047 0.00480 D67 -0.00630 0.00004 -0.00082 0.00000 -0.00082 -0.00712 D68 3.13528 0.00000 0.00024 0.00000 0.00024 3.13552 D69 -3.14152 0.00007 -0.00073 0.00000 -0.00073 3.14094 D70 0.00006 0.00003 0.00034 0.00000 0.00034 0.00039 D71 -0.00007 -0.00004 0.00161 0.00000 0.00161 0.00154 D72 -3.13515 -0.00002 0.00217 0.00000 0.00217 -3.13298 D73 3.14154 0.00000 0.00055 0.00000 0.00055 -3.14110 D74 0.00645 0.00002 0.00111 0.00000 0.00111 0.00757 Item Value Threshold Converged? Maximum Force 0.010523 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.219074 0.001800 NO RMS Displacement 0.054086 0.001200 NO Predicted change in Energy=-1.181059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000957 -0.032363 0.011389 2 8 0 0.021498 -0.094080 1.430859 3 6 0 1.347928 -0.034493 1.765680 4 6 0 2.079682 0.359134 0.654406 5 8 0 1.235837 0.546219 -0.399744 6 6 0 3.437397 0.547703 0.703605 7 6 0 4.052331 0.329375 1.936634 8 6 0 3.324630 -0.067326 3.053054 9 6 0 1.936770 -0.262799 2.976593 10 1 0 1.382161 -0.578277 3.847304 11 6 0 3.989565 -0.356071 4.356670 12 8 0 3.407727 -1.010369 5.199028 13 6 0 5.337836 0.221522 4.571701 14 6 0 6.388058 -0.251068 5.256335 15 6 0 6.675788 -1.505103 5.959190 16 6 0 5.765909 -2.539949 6.196030 17 6 0 6.175815 -3.695881 6.836521 18 6 0 7.487529 -3.845444 7.264766 19 6 0 8.397911 -2.823467 7.049595 20 6 0 7.992421 -1.669895 6.403525 21 1 0 8.708404 -0.876629 6.229913 22 1 0 9.421272 -2.924875 7.383166 23 1 0 7.795639 -4.751270 7.768489 24 1 0 5.458848 -4.486186 7.011316 25 1 0 4.736432 -2.425937 5.901459 26 1 0 7.245054 0.415796 5.252925 27 1 0 5.481369 1.182768 4.093695 28 1 0 5.123424 0.447064 2.016023 29 1 0 3.993761 0.848068 -0.171036 30 1 0 -0.071716 -1.045367 -0.394310 31 1 0 -0.822079 0.598445 -0.314021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420988 0.000000 3 C 2.212924 1.369332 0.000000 4 C 2.212645 2.245974 1.387565 0.000000 5 O 1.425990 2.288167 2.244739 1.363197 0.000000 6 C 3.554985 3.550936 2.415127 1.371630 2.462569 7 C 4.501840 4.084450 2.734121 2.352943 3.665831 8 C 4.506936 3.680070 2.359186 2.735924 4.081826 9 C 3.549693 2.466987 1.365711 2.408272 3.541958 10 H 4.114035 2.815148 2.151751 3.399982 4.395830 11 C 5.908513 4.937060 3.714147 4.226812 5.569616 12 O 6.283885 5.148322 4.121041 4.928776 6.203734 13 C 7.025924 6.182875 4.884533 5.097029 6.453455 14 C 8.269027 7.429132 6.134696 6.333420 7.692352 15 C 9.062242 8.171679 6.937890 7.262253 8.616091 16 C 8.820120 7.854132 6.739723 7.259652 8.576142 17 C 9.907387 8.948172 7.901119 8.452219 9.734595 18 C 11.100832 10.190624 9.080638 9.519461 10.821971 19 C 11.307856 10.449117 9.241234 9.536636 10.869349 20 C 10.365086 9.526080 8.266404 8.492928 9.841090 21 H 10.734793 9.955181 8.649576 8.749477 10.090396 22 H 12.308051 11.480379 10.251309 10.486176 11.816240 23 H 11.967773 11.058582 9.992731 10.459377 11.739438 24 H 9.932018 8.944097 8.014607 8.677914 9.903672 25 H 7.928743 6.903218 5.857101 6.507420 7.796989 26 H 8.954285 8.188279 6.865838 6.915971 8.251082 27 H 6.942453 6.207352 4.897623 4.906991 6.214558 28 H 5.523377 5.163807 3.814308 3.335582 4.578111 29 H 4.094657 4.385497 3.395617 2.141054 2.783804 30 H 1.093515 2.060310 2.775394 2.775056 2.059823 31 H 1.085381 2.058111 3.071595 3.068442 2.060363 6 7 8 9 10 6 C 0.000000 7 C 1.395053 0.000000 8 C 2.431232 1.390436 0.000000 9 C 2.841701 2.430593 1.403643 0.000000 10 H 3.921055 3.406508 2.159882 1.079470 0.000000 11 C 3.803496 2.516019 1.491619 2.475335 2.665968 12 O 4.757866 3.585197 2.345515 2.767994 2.473211 13 C 4.322063 2.933894 2.538251 3.787636 4.100218 14 C 5.483775 4.100360 3.777936 5.001133 5.210704 15 C 6.505564 5.140894 4.662949 5.735634 5.774214 16 C 6.717313 5.414039 4.685297 5.496589 5.346205 17 C 7.944785 6.687359 5.967436 6.682410 6.452441 18 C 8.874240 7.590697 7.024416 7.876211 7.721977 19 C 8.731729 7.413963 7.021883 8.055602 8.032203 20 C 7.625947 6.282874 5.965078 7.098922 7.170873 21 H 7.768675 6.447147 6.303366 7.537632 7.709712 22 H 9.616761 8.311461 8.005279 9.084179 9.090442 23 H 9.848145 8.592778 8.010279 8.799715 8.597805 24 H 8.319466 7.135847 6.304685 6.820632 6.473183 25 H 6.127619 4.876431 3.958490 4.590437 4.345633 26 H 5.933967 4.604208 4.521345 5.815501 6.110438 27 H 4.009220 2.724581 2.701331 3.987701 4.468276 28 H 2.138986 1.080461 2.139086 3.403141 4.289751 29 H 1.079239 2.171346 3.417665 3.920817 5.000197 30 H 4.007138 4.932643 4.937210 4.001176 4.508128 31 H 4.379643 5.375660 5.382903 4.379626 4.853862 11 12 13 14 15 11 C 0.000000 12 O 1.214993 0.000000 13 C 1.482459 2.374113 0.000000 14 C 2.563824 3.076069 1.339788 0.000000 15 C 3.332287 3.391583 2.587755 1.466082 0.000000 16 C 3.362732 2.982391 3.232246 2.551288 1.398170 17 C 4.699328 4.189950 4.601920 3.795889 2.412300 18 C 5.733105 5.380493 5.330477 4.261709 2.800115 19 C 5.724806 5.622621 4.977547 3.724584 2.427504 20 C 4.683866 4.785939 3.738965 2.429628 1.399326 21 H 5.103671 5.401647 3.913608 2.592910 2.144714 22 H 6.727694 6.678212 5.871848 4.568702 3.403108 23 H 6.741252 6.312705 6.402258 5.342660 3.881394 24 H 5.124820 4.424115 5.303666 4.677564 3.387442 25 H 2.688592 2.064631 3.023075 2.806085 2.147643 26 H 3.463705 4.094133 2.034524 1.085892 2.124318 27 H 2.159319 3.214280 1.083091 2.056624 3.483010 28 H 2.722001 3.898621 2.574555 3.547719 4.665764 29 H 4.685092 5.712688 4.969170 6.033002 7.092979 30 H 6.288159 6.587349 7.451813 8.619128 9.279392 31 H 6.773358 7.132548 7.871271 9.150772 9.999805 16 17 18 19 20 16 C 0.000000 17 C 1.383630 0.000000 18 C 2.410495 1.387932 0.000000 19 C 2.781437 2.396710 1.385472 0.000000 20 C 2.399459 2.755388 2.393672 1.382952 0.000000 21 H 3.380245 3.837989 3.372732 2.135056 1.082610 22 H 3.862530 3.380275 2.144954 1.081120 2.139226 23 H 3.388564 2.146214 1.081291 2.143820 3.375903 24 H 2.132326 1.081285 2.142506 3.377010 3.836652 25 H 1.076844 2.135164 3.382623 3.857808 3.380109 26 H 3.437113 4.533976 4.718523 3.879424 2.496507 27 H 4.284787 5.639731 6.274016 5.770050 4.447289 28 H 5.177595 6.442727 7.180802 6.837798 5.653568 29 H 7.426890 8.632189 9.461850 9.220315 8.096559 30 H 8.929961 9.916743 11.119534 11.415250 10.565552 31 H 9.779154 10.887700 12.092797 12.285786 11.312215 21 22 23 24 25 21 H 0.000000 22 H 2.456316 0.000000 23 H 4.267692 2.475252 0.000000 24 H 4.919258 4.275133 2.470662 0.000000 25 H 4.276073 4.938838 4.272203 2.449141 0.000000 26 H 2.183177 4.520391 5.773194 5.505624 3.845677 27 H 4.383868 6.573902 7.353418 6.375739 4.104351 28 H 5.688682 7.658178 8.200870 7.028685 4.847733 29 H 8.134776 10.037875 10.432780 9.065700 6.938722 30 H 10.999968 12.415252 11.927291 9.862538 8.041204 31 H 11.654571 13.288593 12.969637 10.907065 8.869956 26 27 28 29 30 26 H 0.000000 27 H 2.245583 0.000000 28 H 3.870377 2.232959 0.000000 29 H 6.338541 4.529120 2.494027 0.000000 30 H 9.357423 7.479540 5.918322 4.490328 0.000000 31 H 9.803207 7.713809 6.387569 4.824425 1.808759 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.497688 -0.810760 -0.513935 2 8 0 -4.515448 -1.379062 0.341311 3 6 0 -3.411600 -0.583283 0.188579 4 6 0 -3.779373 0.582468 -0.468006 5 8 0 -5.112733 0.542057 -0.748762 6 6 0 -2.884844 1.590873 -0.721591 7 6 0 -1.577465 1.389894 -0.278262 8 6 0 -1.202563 0.222919 0.378190 9 6 0 -2.133593 -0.799582 0.618788 10 1 0 -1.830562 -1.704963 1.122486 11 6 0 0.207538 -0.016627 0.801465 12 8 0 0.577625 -1.145468 1.056339 13 6 0 1.086506 1.170083 0.931149 14 6 0 2.400901 1.307829 0.711093 15 6 0 3.451784 0.430750 0.185950 16 6 0 3.312540 -0.927948 -0.113096 17 6 0 4.374303 -1.636934 -0.646416 18 6 0 5.595044 -1.020202 -0.882610 19 6 0 5.753068 0.322321 -0.578975 20 6 0 4.691298 1.034888 -0.052240 21 1 0 4.815878 2.085729 0.176360 22 1 0 6.700389 0.813426 -0.752807 23 1 0 6.419408 -1.585235 -1.295344 24 1 0 4.248933 -2.686995 -0.871869 25 1 0 2.383236 -1.430044 0.096398 26 1 0 2.773644 2.307014 0.915667 27 1 0 0.568204 2.062318 1.260339 28 1 0 -0.835099 2.150050 -0.474351 29 1 0 -3.184651 2.489293 -1.239002 30 1 0 -5.504318 -1.348766 -1.465923 31 1 0 -6.465736 -0.832188 -0.023553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3045587 0.1411293 0.1342636 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1256.7858110743 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005246 -0.000296 -0.000158 Ang= 0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009577 0.000549 0.000357 Ang= -1.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -842.523359213 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0056 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 0.001476909 0.000861474 0.001609548 2 8 0.000876406 -0.000558183 -0.001080395 3 6 -0.002282681 -0.000394481 0.002223831 4 6 -0.000047723 0.001396912 -0.003305871 5 8 0.000210121 -0.001120803 0.000916137 6 6 -0.000301410 0.000173694 -0.001073082 7 6 -0.000045749 0.000002784 0.001529449 8 6 0.001836476 0.001086733 -0.000958347 9 6 -0.000976839 -0.000332235 -0.000182442 10 1 -0.000190275 -0.000034076 0.000266166 11 6 -0.000844591 -0.003242472 0.001584595 12 8 -0.000013724 0.001602397 -0.000460803 13 6 0.000055601 0.001075846 -0.000494096 14 6 -0.000406421 0.000418114 0.000092503 15 6 0.000353661 -0.000075179 -0.000148027 16 6 -0.000803360 0.000304197 0.000028954 17 6 -0.000143328 -0.000829589 0.000366318 18 6 -0.000123685 -0.000808535 0.000312625 19 6 0.000882564 0.000021104 0.000170493 20 6 0.000328950 0.000556846 -0.000351111 21 1 0.000219123 0.000207395 -0.000033362 22 1 0.000244988 0.000029228 0.000050782 23 1 0.000070150 -0.000245766 0.000167286 24 1 -0.000212480 -0.000134362 0.000081377 25 1 0.000053035 -0.000129362 -0.000072518 26 1 0.000433206 -0.000035415 0.000259225 27 1 -0.000060118 0.000216147 -0.000150219 28 1 0.000269097 0.000060368 -0.000326612 29 1 0.000214609 0.000136404 -0.000164904 30 1 -0.000669929 -0.000263600 -0.000611783 31 1 -0.000402581 0.000054414 -0.000245716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305871 RMS 0.000852411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295662 RMS 0.000542183 Search for a local minimum. Step number 4 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01002 0.01156 0.01433 0.01687 Eigenvalues --- 0.01750 0.01856 0.01923 0.02006 0.02022 Eigenvalues --- 0.02061 0.02074 0.02094 0.02098 0.02132 Eigenvalues --- 0.02142 0.02151 0.02156 0.02162 0.02173 Eigenvalues --- 0.02188 0.02202 0.02239 0.02269 0.02522 Eigenvalues --- 0.02808 0.07687 0.09894 0.11596 0.11819 Eigenvalues --- 0.15783 0.15992 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16034 Eigenvalues --- 0.21936 0.21999 0.22004 0.22439 0.22966 Eigenvalues --- 0.23422 0.23458 0.24032 0.24356 0.24673 Eigenvalues --- 0.24770 0.24991 0.25094 0.31898 0.34062 Eigenvalues --- 0.34191 0.34724 0.35025 0.35062 0.35139 Eigenvalues --- 0.35224 0.35264 0.35274 0.35294 0.35353 Eigenvalues --- 0.35443 0.35463 0.35573 0.36162 0.38805 Eigenvalues --- 0.40820 0.41175 0.41567 0.41917 0.44164 Eigenvalues --- 0.44952 0.45284 0.45654 0.46361 0.46443 Eigenvalues --- 0.46710 0.47514 0.47859 0.48785 0.50252 Eigenvalues --- 0.58126 0.88904 RFO step: Lambda=-3.62736107D-04 EMin= 6.91762107D-03 Quartic linear search produced a step of 0.00426. Iteration 1 RMS(Cart)= 0.06066715 RMS(Int)= 0.00103381 Iteration 2 RMS(Cart)= 0.00168955 RMS(Int)= 0.00002197 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68528 -0.00068 -0.00001 -0.00553 -0.00556 2.67972 R2 2.69473 -0.00047 -0.00001 -0.00466 -0.00469 2.69004 R3 2.06644 0.00051 0.00000 0.00218 0.00218 2.06863 R4 2.05107 0.00041 0.00000 0.00144 0.00144 2.05251 R5 2.58766 -0.00078 -0.00001 -0.00398 -0.00398 2.58368 R6 2.62212 0.00230 0.00001 0.00832 0.00834 2.63046 R7 2.58082 0.00031 0.00000 -0.00057 -0.00058 2.58024 R8 2.57607 -0.00121 -0.00001 -0.00591 -0.00591 2.57016 R9 2.59201 0.00045 0.00000 0.00007 0.00006 2.59206 R10 2.63627 0.00167 0.00000 0.00491 0.00492 2.64119 R11 2.03947 0.00028 0.00000 0.00037 0.00037 2.03983 R12 2.62754 0.00025 -0.00001 -0.00161 -0.00161 2.62593 R13 2.04177 0.00025 0.00000 0.00056 0.00056 2.04234 R14 2.65250 0.00160 0.00000 0.00481 0.00481 2.65731 R15 2.81875 0.00144 0.00001 0.00809 0.00809 2.82685 R16 2.03990 0.00032 0.00000 0.00055 0.00055 2.04045 R17 2.29600 -0.00118 -0.00001 -0.00485 -0.00486 2.29114 R18 2.80144 0.00106 0.00000 0.00505 0.00506 2.80650 R19 2.53183 0.00143 -0.00001 0.00019 0.00019 2.53202 R20 2.04674 0.00025 0.00000 0.00044 0.00044 2.04719 R21 2.77049 0.00141 0.00000 0.00526 0.00526 2.77575 R22 2.05204 0.00032 0.00000 0.00056 0.00056 2.05260 R23 2.64216 0.00108 0.00000 0.00182 0.00182 2.64397 R24 2.64434 0.00091 0.00000 0.00174 0.00174 2.64608 R25 2.61468 0.00134 0.00000 0.00309 0.00309 2.61777 R26 2.03494 -0.00004 0.00000 0.00018 0.00018 2.03513 R27 2.62281 0.00074 0.00000 0.00144 0.00144 2.62425 R28 2.04333 0.00025 0.00000 0.00028 0.00028 2.04361 R29 2.61816 0.00120 0.00000 0.00309 0.00309 2.62125 R30 2.04334 0.00031 0.00000 0.00058 0.00057 2.04392 R31 2.61340 0.00105 0.00000 0.00237 0.00237 2.61577 R32 2.04302 0.00024 0.00000 0.00026 0.00026 2.04328 R33 2.04584 0.00030 0.00000 0.00051 0.00051 2.04635 A1 1.86703 0.00038 0.00000 0.00482 0.00469 1.87173 A2 1.90858 0.00015 0.00000 0.00395 0.00396 1.91254 A3 1.91419 -0.00002 0.00000 -0.00031 -0.00027 1.91392 A4 1.90183 0.00005 0.00000 0.00224 0.00224 1.90407 A5 1.91124 -0.00002 0.00000 -0.00034 -0.00030 1.91094 A6 1.95866 -0.00050 -0.00001 -0.00966 -0.00967 1.94899 A7 1.83141 0.00032 0.00001 0.00559 0.00546 1.83687 A8 1.90430 -0.00059 0.00000 -0.00237 -0.00243 1.90187 A9 2.24872 0.00054 0.00000 0.00262 0.00266 2.25138 A10 2.12957 0.00005 0.00000 -0.00002 -0.00002 2.12955 A11 1.90901 -0.00021 0.00000 0.00010 0.00004 1.90905 A12 2.13210 -0.00033 0.00000 -0.00232 -0.00232 2.12978 A13 2.24159 0.00055 0.00000 0.00244 0.00247 2.24406 A14 1.83201 0.00022 0.00001 0.00461 0.00448 1.83649 A15 2.03366 0.00004 0.00000 0.00055 0.00055 2.03420 A16 2.11704 0.00007 0.00000 0.00047 0.00048 2.11751 A17 2.13249 -0.00012 0.00000 -0.00103 -0.00102 2.13146 A18 2.12190 0.00029 0.00000 0.00231 0.00231 2.12422 A19 2.07701 -0.00050 0.00000 -0.00450 -0.00451 2.07250 A20 2.08392 0.00020 0.00000 0.00218 0.00218 2.08610 A21 2.11002 -0.00024 0.00000 -0.00252 -0.00252 2.10750 A22 2.12193 0.00091 0.00001 0.00619 0.00619 2.12812 A23 2.05039 -0.00067 0.00000 -0.00352 -0.00352 2.04687 A24 2.03905 0.00018 0.00000 0.00204 0.00203 2.04108 A25 2.14423 -0.00011 0.00000 -0.00135 -0.00135 2.14288 A26 2.09990 -0.00007 0.00000 -0.00069 -0.00068 2.09922 A27 2.09058 0.00030 0.00001 0.00394 0.00392 2.09449 A28 2.04516 -0.00095 0.00000 -0.00525 -0.00528 2.03988 A29 2.14693 0.00062 0.00000 0.00084 0.00081 2.14774 A30 2.27786 0.00109 -0.00001 0.00076 0.00075 2.27861 A31 1.98482 -0.00065 0.00000 -0.00256 -0.00256 1.98226 A32 2.02050 -0.00044 0.00001 0.00181 0.00182 2.02231 A33 2.34695 0.00186 -0.00001 0.00389 0.00388 2.35083 A34 1.98276 -0.00054 0.00001 0.00233 0.00234 1.98510 A35 1.95186 -0.00132 0.00000 -0.00622 -0.00621 1.94565 A36 2.19763 0.00096 -0.00001 0.00030 0.00029 2.19792 A37 2.02375 -0.00072 0.00001 0.00039 0.00039 2.02414 A38 2.06162 -0.00024 0.00000 -0.00058 -0.00058 2.06104 A39 2.09898 0.00011 0.00000 0.00085 0.00085 2.09983 A40 2.09144 0.00003 0.00000 -0.00068 -0.00068 2.09076 A41 2.09244 -0.00014 0.00000 -0.00015 -0.00015 2.09229 A42 2.10929 0.00004 0.00000 -0.00041 -0.00041 2.10888 A43 2.08175 -0.00006 0.00000 -0.00037 -0.00037 2.08138 A44 2.09211 0.00003 0.00000 0.00078 0.00079 2.09289 A45 2.08702 -0.00012 0.00000 -0.00022 -0.00022 2.08680 A46 2.09822 0.00005 0.00000 -0.00012 -0.00012 2.09810 A47 2.09792 0.00007 0.00000 0.00034 0.00034 2.09826 A48 2.08884 0.00004 0.00000 0.00013 0.00012 2.08896 A49 2.10004 0.00004 0.00000 0.00049 0.00049 2.10053 A50 2.09431 -0.00007 0.00000 -0.00062 -0.00062 2.09369 A51 2.12052 0.00018 0.00000 0.00028 0.00028 2.12080 A52 2.07722 -0.00006 0.00000 0.00019 0.00020 2.07742 A53 2.08542 -0.00012 0.00000 -0.00047 -0.00047 2.08495 D1 -0.36723 0.00018 0.00003 0.02791 0.02796 -0.33927 D2 1.68989 0.00053 0.00004 0.03536 0.03541 1.72530 D3 -2.43856 -0.00001 0.00003 0.02571 0.02577 -2.41279 D4 0.36357 -0.00018 -0.00003 -0.02798 -0.02803 0.33554 D5 -1.69797 -0.00060 -0.00004 -0.03651 -0.03654 -1.73451 D6 2.43681 0.00000 -0.00003 -0.02578 -0.02582 2.41099 D7 0.23281 -0.00021 -0.00002 -0.01791 -0.01792 0.21488 D8 -2.94565 -0.00012 -0.00001 -0.01090 -0.01090 -2.95655 D9 -0.00681 0.00003 0.00000 0.00029 0.00028 -0.00653 D10 3.10376 0.00011 0.00001 0.00732 0.00731 3.11107 D11 -3.11455 -0.00007 -0.00001 -0.00623 -0.00623 -3.12078 D12 -0.00398 0.00001 0.00000 0.00081 0.00080 -0.00317 D13 -3.08948 -0.00014 -0.00001 -0.01095 -0.01097 -3.10045 D14 0.05141 -0.00010 -0.00001 -0.00871 -0.00872 0.04269 D15 0.01103 -0.00006 0.00000 -0.00317 -0.00317 0.00787 D16 -3.13126 -0.00001 0.00000 -0.00092 -0.00092 -3.13218 D17 -0.22146 0.00019 0.00002 0.01755 0.01756 -0.20391 D18 2.95366 0.00013 0.00001 0.01006 0.01005 2.96370 D19 -0.00537 0.00003 0.00000 0.00123 0.00123 -0.00414 D20 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D21 3.09887 0.00011 0.00001 0.00963 0.00964 3.10851 D22 -0.04416 0.00008 0.00001 0.00841 0.00842 -0.03574 D23 0.00725 -0.00002 0.00000 -0.00074 -0.00074 0.00651 D24 3.12036 -0.00005 0.00000 -0.00144 -0.00143 3.11893 D25 -3.13289 0.00000 0.00000 0.00049 0.00049 -3.13240 D26 -0.01978 -0.00002 0.00000 -0.00021 -0.00021 -0.01999 D27 -0.00009 -0.00002 0.00000 -0.00171 -0.00171 -0.00181 D28 3.09617 -0.00002 0.00001 0.00236 0.00237 3.09854 D29 -3.11310 0.00001 0.00000 -0.00090 -0.00091 -3.11400 D30 -0.01684 0.00001 0.00001 0.00317 0.00318 -0.01366 D31 -0.00900 0.00006 0.00000 0.00360 0.00360 -0.00540 D32 3.13327 0.00002 0.00000 0.00142 0.00141 3.13469 D33 -3.10706 0.00002 -0.00001 -0.00055 -0.00055 -3.10761 D34 0.03521 -0.00002 -0.00001 -0.00274 -0.00273 0.03248 D35 -2.81720 -0.00071 0.00000 -0.07220 -0.07221 -2.88941 D36 0.35777 0.00004 -0.00015 -0.05720 -0.05734 0.30043 D37 0.28055 -0.00071 0.00001 -0.06825 -0.06825 0.21230 D38 -2.82767 0.00005 -0.00014 -0.05325 -0.05338 -2.88105 D39 -2.56665 -0.00028 0.00004 -0.01533 -0.01529 -2.58194 D40 0.57784 -0.00040 0.00004 -0.02097 -0.02093 0.55691 D41 0.60948 0.00051 -0.00011 0.00014 0.00002 0.60950 D42 -2.52921 0.00039 -0.00011 -0.00550 -0.00562 -2.53483 D43 0.09076 -0.00005 -0.00002 -0.01012 -0.01014 0.08062 D44 -3.11847 -0.00018 0.00000 -0.01033 -0.01034 -3.12880 D45 -3.05378 0.00006 -0.00002 -0.00438 -0.00440 -3.05818 D46 0.02018 -0.00006 -0.00001 -0.00459 -0.00460 0.01558 D47 -0.12548 -0.00033 -0.00003 -0.03771 -0.03775 -0.16323 D48 2.99508 -0.00028 -0.00002 -0.03117 -0.03119 2.96389 D49 3.08287 -0.00022 -0.00005 -0.03774 -0.03779 3.04509 D50 -0.07975 -0.00018 -0.00004 -0.03120 -0.03123 -0.11098 D51 3.10485 0.00008 0.00001 0.00946 0.00947 3.11432 D52 -0.06445 0.00008 0.00001 0.01034 0.01036 -0.05410 D53 -0.01530 0.00004 0.00000 0.00278 0.00278 -0.01252 D54 3.09858 0.00004 0.00000 0.00366 0.00367 3.10224 D55 -3.11266 -0.00005 -0.00001 -0.00527 -0.00527 -3.11794 D56 0.02189 -0.00005 -0.00001 -0.00475 -0.00476 0.01714 D57 0.00962 0.00000 0.00000 0.00075 0.00075 0.01037 D58 -3.13901 0.00000 0.00000 0.00127 0.00127 -3.13774 D59 0.01009 -0.00005 0.00000 -0.00381 -0.00381 0.00627 D60 -3.14136 -0.00005 0.00000 -0.00350 -0.00351 3.13832 D61 -3.10378 -0.00005 -0.00001 -0.00468 -0.00469 -3.10847 D62 0.02796 -0.00005 -0.00001 -0.00438 -0.00438 0.02358 D63 0.00136 0.00001 0.00000 0.00124 0.00124 0.00260 D64 3.13648 0.00000 0.00000 0.00085 0.00086 3.13734 D65 -3.13033 0.00001 0.00000 0.00094 0.00094 -3.12939 D66 0.00480 0.00000 0.00000 0.00055 0.00055 0.00535 D67 -0.00712 0.00003 0.00000 0.00228 0.00229 -0.00484 D68 3.13552 0.00000 0.00000 -0.00035 -0.00036 3.13516 D69 3.14094 0.00004 0.00000 0.00267 0.00267 -3.13958 D70 0.00039 0.00001 0.00000 0.00003 0.00003 0.00042 D71 0.00154 -0.00004 0.00000 -0.00330 -0.00330 -0.00176 D72 -3.13298 -0.00004 0.00000 -0.00382 -0.00382 -3.13681 D73 -3.14110 0.00000 0.00000 -0.00067 -0.00067 3.14142 D74 0.00757 -0.00001 0.00000 -0.00119 -0.00119 0.00637 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.278978 0.001800 NO RMS Displacement 0.060962 0.001200 NO Predicted change in Energy=-1.869028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002853 -0.053261 -0.008182 2 8 0 0.030462 -0.181606 1.403774 3 6 0 1.348448 -0.068465 1.749346 4 6 0 2.065936 0.396456 0.650865 5 8 0 1.219413 0.574328 -0.398683 6 6 0 3.414158 0.641121 0.713244 7 6 0 4.035861 0.404385 1.942426 8 6 0 3.325987 -0.062368 3.042045 9 6 0 1.944990 -0.311994 2.953155 10 1 0 1.402120 -0.680666 3.810626 11 6 0 3.995653 -0.368915 4.344082 12 8 0 3.411601 -1.012329 5.189577 13 6 0 5.350796 0.201745 4.552807 14 6 0 6.399816 -0.272820 5.238111 15 6 0 6.683214 -1.520018 5.960433 16 6 0 5.756527 -2.525077 6.258219 17 6 0 6.159077 -3.673297 6.920410 18 6 0 7.481870 -3.845529 7.306439 19 6 0 8.410775 -2.853740 7.027959 20 6 0 8.010971 -1.706880 6.363962 21 1 0 8.740150 -0.936966 6.144506 22 1 0 9.442824 -2.971965 7.327992 23 1 0 7.784462 -4.744332 7.826477 24 1 0 5.427900 -4.437877 7.144681 25 1 0 4.721038 -2.393777 5.993027 26 1 0 7.265937 0.382425 5.220952 27 1 0 5.499186 1.156291 4.062488 28 1 0 5.101361 0.565164 2.025475 29 1 0 3.960576 0.995697 -0.147500 30 1 0 -0.050833 -1.046226 -0.465831 31 1 0 -0.836889 0.569744 -0.302122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418047 0.000000 3 C 2.213540 1.367226 0.000000 4 C 2.211990 2.245926 1.391978 0.000000 5 O 1.423509 2.287771 2.245854 1.360070 0.000000 6 C 3.555225 3.550086 2.417474 1.371661 2.461250 7 C 4.503272 4.083718 2.735518 2.355588 3.666340 8 C 4.510786 3.682205 2.362577 2.741531 4.084317 9 C 3.550825 2.466373 1.365403 2.411860 3.542153 10 H 4.115202 2.814861 2.150942 3.403666 4.396212 11 C 5.914752 4.939963 3.718955 4.236680 5.575934 12 O 6.289362 5.143394 4.121004 4.939171 6.209011 13 C 7.033359 6.194297 4.893996 5.104250 6.459442 14 C 8.276045 7.434993 6.142440 6.346123 7.702446 15 C 9.077607 8.173958 6.949819 7.292711 8.641629 16 C 8.859030 7.864179 6.767278 7.321082 8.631689 17 C 9.950334 8.954613 7.929494 8.521966 9.798557 18 C 11.127474 10.187702 9.097603 9.572014 10.868413 19 C 11.315614 10.440373 9.246512 9.564941 10.891388 20 C 10.366707 9.519372 8.268513 8.509227 9.852032 21 H 10.722726 9.945037 8.643437 8.746613 10.082599 22 H 12.306556 11.466255 10.250392 10.504702 11.828025 23 H 11.997561 11.054143 10.010871 10.517540 11.791576 24 H 9.990968 8.955791 8.052536 8.766027 9.986786 25 H 7.984598 6.925059 5.898328 6.585869 7.869243 26 H 8.960249 8.200066 6.875467 6.922854 8.256972 27 H 6.945721 6.226208 4.907065 4.899360 6.209443 28 H 5.523856 5.163157 3.816031 3.336438 4.576695 29 H 4.096741 4.386147 3.399070 2.141526 2.784711 30 H 1.094670 2.061456 2.796607 2.794469 2.060153 31 H 1.086142 2.055945 3.064560 3.060164 2.058573 6 7 8 9 10 6 C 0.000000 7 C 1.397657 0.000000 8 C 2.434334 1.389583 0.000000 9 C 2.843252 2.430332 1.406189 0.000000 10 H 3.922906 3.406479 2.162007 1.079761 0.000000 11 C 3.813304 2.523403 1.495902 2.478536 2.666117 12 O 4.771945 3.597328 2.349820 2.764598 2.459577 13 C 4.322714 2.929882 2.540080 3.797674 4.113578 14 C 5.497623 4.111986 3.783572 5.006799 5.213541 15 C 6.549063 5.182295 4.681100 5.740541 5.763343 16 C 6.801341 5.492587 4.724006 5.508993 5.324793 17 C 8.042244 6.776125 6.008904 6.692981 6.423023 18 C 8.952459 7.662205 7.054696 7.879974 7.694181 19 C 8.778146 7.457741 7.038063 8.054246 8.012161 20 C 7.653391 6.309431 5.973996 7.097566 7.158879 21 H 7.768857 6.448801 6.301059 7.533227 7.704503 22 H 9.651636 8.345017 8.015659 9.079215 9.070547 23 H 9.934824 8.670833 8.042983 8.803086 8.565904 24 H 8.438883 7.242150 6.355686 6.835383 6.437348 25 H 6.228535 4.970568 4.011226 4.613143 4.325834 26 H 5.934859 4.602457 4.524233 5.825599 6.124013 27 H 3.978715 2.683532 2.692439 4.002349 4.497088 28 H 2.138778 1.080757 2.139898 3.404801 4.292230 29 H 1.079433 2.173271 3.419854 3.922588 5.002265 30 H 4.030326 4.960347 4.967503 4.026397 4.531313 31 H 4.371209 5.367404 5.377040 4.371858 4.846792 11 12 13 14 15 11 C 0.000000 12 O 1.212420 0.000000 13 C 1.485137 2.374853 0.000000 14 C 2.566811 3.078743 1.339887 0.000000 15 C 3.340750 3.399326 2.592531 1.468866 0.000000 16 C 3.378407 2.988156 3.241698 2.554819 1.399131 17 C 4.715592 4.198232 4.612463 3.801491 2.415137 18 C 5.745965 5.392144 5.338951 4.267678 2.803139 19 C 5.733310 5.635794 4.982553 3.729432 2.429587 20 C 4.689653 4.797477 3.741613 2.433082 1.400247 21 H 5.106315 5.413964 3.913808 2.596114 2.145885 22 H 6.734334 6.692431 5.875269 4.573061 3.404969 23 H 6.754733 6.324792 6.411188 5.348954 3.884723 24 H 5.143067 4.429703 5.315059 4.682663 3.390009 25 H 2.710216 2.066048 3.034397 2.808319 2.148174 26 H 3.468165 4.099052 2.036377 1.086189 2.122660 27 H 2.160130 3.214227 1.083324 2.058053 3.488086 28 H 2.733319 3.918586 2.565482 3.565001 4.725900 29 H 4.694433 5.728694 4.965476 6.046803 7.144817 30 H 6.322030 6.631233 7.478085 8.645461 9.320340 31 H 6.769177 7.121193 7.873576 9.152813 10.006930 16 17 18 19 20 16 C 0.000000 17 C 1.385263 0.000000 18 C 2.412295 1.388692 0.000000 19 C 2.783083 2.398622 1.387106 0.000000 20 C 2.400655 2.757888 2.396254 1.384205 0.000000 21 H 3.381868 3.840766 3.375367 2.136118 1.082881 22 H 3.864312 3.382452 2.146839 1.081259 2.140093 23 H 3.390729 2.147079 1.081595 2.145749 3.378812 24 H 2.133686 1.081434 2.143790 3.379447 3.839287 25 H 1.076942 2.136625 3.384498 3.859638 3.381283 26 H 3.436249 4.534554 4.719267 3.879264 2.495344 27 H 4.294174 5.650496 6.282712 5.775094 4.450123 28 H 5.281567 6.560771 7.280771 6.904055 5.696533 29 H 7.526920 8.751472 9.560240 9.279528 8.130729 30 H 9.006958 10.001052 11.179710 11.446520 10.586559 31 H 9.802506 10.913840 12.107295 12.286969 11.309479 21 22 23 24 25 21 H 0.000000 22 H 2.456748 0.000000 23 H 4.270645 2.477889 0.000000 24 H 4.922168 4.278097 2.472275 0.000000 25 H 4.277675 4.940819 4.274483 2.450368 0.000000 26 H 2.183356 4.519998 5.774189 5.505854 3.844465 27 H 4.384104 6.577104 7.362571 6.387465 4.115274 28 H 5.697684 7.712086 8.309116 7.165425 4.964015 29 H 8.134424 10.083668 10.542976 9.211551 7.054992 30 H 10.999540 12.433088 11.992923 9.971946 8.142696 31 H 11.642545 13.282877 12.986193 10.944347 8.905162 26 27 28 29 30 26 H 0.000000 27 H 2.249960 0.000000 28 H 3.863918 2.158036 0.000000 29 H 6.334177 4.485210 2.491700 0.000000 30 H 9.376336 7.493962 5.945442 4.512448 0.000000 31 H 9.807917 7.716197 6.378129 4.818818 1.804451 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.500283 -0.827314 -0.531549 2 8 0 -4.496770 -1.426939 0.271113 3 6 0 -3.410060 -0.604460 0.162039 4 6 0 -3.804414 0.589581 -0.434915 5 8 0 -5.133836 0.535673 -0.716912 6 6 0 -2.927504 1.623873 -0.641608 7 6 0 -1.611512 1.421614 -0.216517 8 6 0 -1.210686 0.231063 0.377509 9 6 0 -2.125950 -0.818254 0.573960 10 1 0 -1.804721 -1.742497 1.030546 11 6 0 0.208054 -0.011412 0.785068 12 8 0 0.578363 -1.134291 1.053352 13 6 0 1.086849 1.180360 0.899211 14 6 0 2.400932 1.318282 0.676815 15 6 0 3.461392 0.436230 0.171865 16 6 0 3.345365 -0.939038 -0.057796 17 6 0 4.415472 -1.655309 -0.568463 18 6 0 5.620714 -1.027414 -0.854129 19 6 0 5.755265 0.333525 -0.622172 20 6 0 4.686224 1.051447 -0.114469 21 1 0 4.793941 2.114575 0.060995 22 1 0 6.689838 0.834172 -0.834411 23 1 0 6.451047 -1.597106 -1.248902 24 1 0 4.307981 -2.718190 -0.736475 25 1 0 2.427750 -1.446854 0.186965 26 1 0 2.772022 2.322875 0.858178 27 1 0 0.563836 2.075980 1.212123 28 1 0 -0.885828 2.205375 -0.381254 29 1 0 -3.244171 2.542719 -1.111310 30 1 0 -5.536011 -1.324279 -1.506256 31 1 0 -6.456883 -0.878970 -0.019737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3015385 0.1406566 0.1332598 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1255.2445567244 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.05D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000544 -0.000146 -0.001232 Ang= -0.16 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523537338 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0056 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 -0.001459282 -0.000321903 -0.000889540 2 8 0.000023524 -0.000440025 0.000539172 3 6 0.001037063 0.000332048 0.000052982 4 6 0.000485195 -0.000126100 0.000798071 5 8 0.000671184 -0.000024502 -0.000201116 6 6 -0.000397335 0.000004929 0.000187492 7 6 0.000130514 -0.000053291 -0.000068898 8 6 0.000613777 -0.000077212 0.000263731 9 6 -0.000396303 -0.000144670 -0.000254417 10 1 0.000035169 -0.000062134 0.000186724 11 6 0.001113897 0.001925770 -0.001310763 12 8 -0.001389165 -0.001222717 0.000887902 13 6 -0.000792969 0.000095120 -0.000750906 14 6 0.000554164 -0.000691713 0.000868054 15 6 -0.000140290 -0.000055435 -0.000476619 16 6 -0.000089840 0.000002436 0.000334909 17 6 0.000504497 0.000301063 -0.000080232 18 6 -0.000248709 0.000059599 -0.000128010 19 6 -0.000346148 0.000156667 -0.000170119 20 6 -0.000024255 -0.000152186 -0.000029695 21 1 0.000089190 0.000096304 -0.000000394 22 1 0.000112658 0.000007600 -0.000013943 23 1 0.000051498 -0.000022865 0.000092286 24 1 -0.000085183 -0.000113391 0.000013119 25 1 -0.000043697 0.000069569 0.000043822 26 1 0.000048866 0.000230675 0.000054065 27 1 0.000312152 -0.000077140 0.000626297 28 1 -0.000251147 -0.000224250 -0.000529386 29 1 0.000124514 0.000154037 -0.000030720 30 1 -0.000055594 0.000158665 0.000046746 31 1 -0.000187943 0.000215050 -0.000060610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925770 RMS 0.000495437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001936803 RMS 0.000360882 Search for a local minimum. Step number 5 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.78D-04 DEPred=-1.87D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 3.5764D-01 5.1810D-01 Trust test= 9.53D-01 RLast= 1.73D-01 DXMaxT set to 3.58D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00562 0.01020 0.01171 0.01378 0.01697 Eigenvalues --- 0.01748 0.01854 0.01933 0.02008 0.02029 Eigenvalues --- 0.02069 0.02084 0.02095 0.02096 0.02134 Eigenvalues --- 0.02143 0.02154 0.02157 0.02164 0.02173 Eigenvalues --- 0.02188 0.02201 0.02239 0.02281 0.02473 Eigenvalues --- 0.02785 0.07626 0.09898 0.11643 0.11874 Eigenvalues --- 0.15616 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16219 Eigenvalues --- 0.21617 0.22001 0.22007 0.22268 0.22461 Eigenvalues --- 0.23425 0.23498 0.24194 0.24302 0.24597 Eigenvalues --- 0.24793 0.24984 0.26350 0.33373 0.34171 Eigenvalues --- 0.34252 0.34723 0.35014 0.35080 0.35140 Eigenvalues --- 0.35264 0.35278 0.35289 0.35354 0.35435 Eigenvalues --- 0.35456 0.35560 0.36167 0.38167 0.38864 Eigenvalues --- 0.40946 0.41190 0.41632 0.41912 0.44310 Eigenvalues --- 0.44971 0.45354 0.46156 0.46420 0.46755 Eigenvalues --- 0.47437 0.47790 0.48267 0.49246 0.51125 Eigenvalues --- 0.59838 0.92636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.93167228D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96457 0.03543 Iteration 1 RMS(Cart)= 0.02875807 RMS(Int)= 0.00024905 Iteration 2 RMS(Cart)= 0.00047064 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67972 0.00073 0.00020 -0.00087 -0.00068 2.67904 R2 2.69004 0.00094 0.00017 0.00009 0.00025 2.69029 R3 2.06863 -0.00016 -0.00008 0.00026 0.00019 2.06881 R4 2.05251 0.00029 -0.00005 0.00122 0.00117 2.05368 R5 2.58368 0.00062 0.00014 -0.00086 -0.00071 2.58297 R6 2.63046 -0.00051 -0.00030 0.00155 0.00126 2.63172 R7 2.58024 -0.00043 0.00002 -0.00174 -0.00173 2.57851 R8 2.57016 0.00056 0.00021 -0.00192 -0.00171 2.56845 R9 2.59206 -0.00022 0.00000 -0.00101 -0.00102 2.59105 R10 2.64119 -0.00007 -0.00017 0.00143 0.00125 2.64244 R11 2.03983 0.00014 -0.00001 0.00021 0.00020 2.04004 R12 2.62593 0.00024 0.00006 -0.00073 -0.00067 2.62526 R13 2.04234 -0.00032 -0.00002 -0.00097 -0.00099 2.04135 R14 2.65731 0.00013 -0.00017 0.00185 0.00169 2.65900 R15 2.82685 -0.00033 -0.00029 0.00234 0.00206 2.82890 R16 2.04045 0.00015 -0.00002 0.00034 0.00032 2.04078 R17 2.29114 0.00194 0.00017 -0.00069 -0.00052 2.29062 R18 2.80650 -0.00008 -0.00018 0.00184 0.00166 2.80816 R19 2.53202 0.00060 -0.00001 0.00035 0.00035 2.53237 R20 2.04719 -0.00031 -0.00002 -0.00096 -0.00098 2.04621 R21 2.77575 -0.00054 -0.00019 0.00070 0.00051 2.77627 R22 2.05260 0.00018 -0.00002 0.00043 0.00041 2.05301 R23 2.64397 -0.00009 -0.00006 0.00002 -0.00005 2.64393 R24 2.64608 -0.00016 -0.00006 -0.00017 -0.00023 2.64585 R25 2.61777 -0.00012 -0.00011 0.00046 0.00035 2.61812 R26 2.03513 0.00004 -0.00001 -0.00010 -0.00011 2.03502 R27 2.62425 -0.00028 -0.00005 -0.00054 -0.00060 2.62365 R28 2.04361 0.00014 -0.00001 0.00022 0.00021 2.04382 R29 2.62125 -0.00012 -0.00011 0.00041 0.00030 2.62155 R30 2.04392 0.00008 -0.00002 0.00017 0.00015 2.04407 R31 2.61577 -0.00034 -0.00008 -0.00033 -0.00042 2.61535 R32 2.04328 0.00010 -0.00001 0.00011 0.00010 2.04338 R33 2.04635 0.00013 -0.00002 0.00028 0.00027 2.04662 A1 1.87173 -0.00079 -0.00017 -0.00031 -0.00055 1.87117 A2 1.91254 0.00009 -0.00014 0.00134 0.00122 1.91376 A3 1.91392 0.00030 0.00001 0.00114 0.00117 1.91509 A4 1.90407 0.00010 -0.00008 0.00075 0.00069 1.90477 A5 1.91094 0.00028 0.00001 0.00086 0.00088 1.91182 A6 1.94899 -0.00002 0.00034 -0.00364 -0.00330 1.94569 A7 1.83687 0.00035 -0.00019 0.00525 0.00498 1.84185 A8 1.90187 0.00015 0.00009 -0.00040 -0.00034 1.90153 A9 2.25138 -0.00021 -0.00009 0.00055 0.00048 2.25186 A10 2.12955 0.00006 0.00000 -0.00010 -0.00010 2.12946 A11 1.90905 -0.00007 0.00000 -0.00032 -0.00035 1.90870 A12 2.12978 0.00006 0.00008 -0.00087 -0.00079 2.12899 A13 2.24406 0.00000 -0.00009 0.00126 0.00120 2.24526 A14 1.83649 0.00045 -0.00016 0.00528 0.00504 1.84153 A15 2.03420 0.00013 -0.00002 0.00079 0.00076 2.03497 A16 2.11751 0.00003 -0.00002 0.00042 0.00041 2.11792 A17 2.13146 -0.00015 0.00004 -0.00121 -0.00117 2.13029 A18 2.12422 -0.00020 -0.00008 0.00039 0.00030 2.12452 A19 2.07250 -0.00035 0.00016 -0.00433 -0.00417 2.06833 A20 2.08610 0.00054 -0.00008 0.00389 0.00381 2.08992 A21 2.10750 -0.00018 0.00009 -0.00170 -0.00162 2.10589 A22 2.12812 0.00159 -0.00022 0.00883 0.00861 2.13673 A23 2.04687 -0.00142 0.00012 -0.00723 -0.00710 2.03976 A24 2.04108 0.00012 -0.00007 0.00151 0.00143 2.04251 A25 2.14288 0.00007 0.00005 -0.00012 -0.00007 2.14281 A26 2.09922 -0.00020 0.00002 -0.00138 -0.00136 2.09786 A27 2.09449 -0.00148 -0.00014 -0.00434 -0.00450 2.08999 A28 2.03988 0.00147 0.00019 0.00424 0.00440 2.04428 A29 2.14774 0.00001 -0.00003 0.00064 0.00059 2.14833 A30 2.27861 0.00000 -0.00003 0.00061 0.00058 2.27919 A31 1.98226 0.00052 0.00009 0.00198 0.00207 1.98433 A32 2.02231 -0.00052 -0.00006 -0.00258 -0.00265 2.01967 A33 2.35083 0.00027 -0.00014 0.00319 0.00305 2.35388 A34 1.98510 -0.00025 -0.00008 -0.00061 -0.00069 1.98441 A35 1.94565 -0.00003 0.00022 -0.00273 -0.00251 1.94314 A36 2.19792 0.00035 -0.00001 0.00167 0.00165 2.19957 A37 2.02414 -0.00045 -0.00001 -0.00170 -0.00172 2.02242 A38 2.06104 0.00010 0.00002 0.00010 0.00012 2.06116 A39 2.09983 -0.00017 -0.00003 -0.00032 -0.00035 2.09948 A40 2.09076 0.00005 0.00002 -0.00015 -0.00013 2.09063 A41 2.09229 0.00012 0.00001 0.00046 0.00047 2.09276 A42 2.10888 0.00010 0.00001 0.00029 0.00030 2.10918 A43 2.08138 -0.00004 0.00001 -0.00038 -0.00037 2.08101 A44 2.09289 -0.00006 -0.00003 0.00009 0.00006 2.09295 A45 2.08680 -0.00003 0.00001 -0.00024 -0.00024 2.08656 A46 2.09810 0.00006 0.00000 0.00031 0.00031 2.09841 A47 2.09826 -0.00003 -0.00001 -0.00007 -0.00008 2.09818 A48 2.08896 0.00005 0.00000 0.00013 0.00012 2.08908 A49 2.10053 0.00001 -0.00002 0.00040 0.00039 2.10092 A50 2.09369 -0.00006 0.00002 -0.00053 -0.00051 2.09318 A51 2.12080 -0.00004 -0.00001 0.00003 0.00002 2.12081 A52 2.07742 0.00003 -0.00001 0.00020 0.00020 2.07761 A53 2.08495 0.00001 0.00002 -0.00023 -0.00022 2.08474 D1 -0.33927 0.00031 -0.00099 0.02331 0.02231 -0.31696 D2 1.72530 0.00003 -0.00125 0.02475 0.02348 1.74878 D3 -2.41279 0.00027 -0.00091 0.02183 0.02093 -2.39187 D4 0.33554 -0.00028 0.00099 -0.02296 -0.02196 0.31358 D5 -1.73451 0.00000 0.00129 -0.02478 -0.02348 -1.75799 D6 2.41099 -0.00022 0.00091 -0.02130 -0.02040 2.39059 D7 0.21488 -0.00005 0.00063 -0.01439 -0.01378 0.20110 D8 -2.95655 -0.00011 0.00039 -0.01234 -0.01198 -2.96852 D9 -0.00653 0.00000 -0.00001 0.00053 0.00052 -0.00601 D10 3.11107 -0.00002 -0.00026 0.00344 0.00319 3.11426 D11 -3.12078 0.00006 0.00022 -0.00136 -0.00114 -3.12192 D12 -0.00317 0.00003 -0.00003 0.00155 0.00152 -0.00165 D13 -3.10045 0.00008 0.00039 -0.00183 -0.00144 -3.10189 D14 0.04269 0.00001 0.00031 -0.00379 -0.00349 0.03920 D15 0.00787 0.00002 0.00011 0.00045 0.00057 0.00844 D16 -3.13218 -0.00005 0.00003 -0.00151 -0.00148 -3.13366 D17 -0.20391 0.00007 -0.00062 0.01360 0.01300 -0.19091 D18 2.96370 0.00009 -0.00036 0.01048 0.01014 2.97384 D19 -0.00414 0.00001 -0.00004 0.00062 0.00057 -0.00356 D20 3.13480 0.00000 0.00000 -0.00032 -0.00032 3.13448 D21 3.10851 -0.00002 -0.00034 0.00409 0.00376 3.11227 D22 -0.03574 -0.00003 -0.00030 0.00316 0.00286 -0.03288 D23 0.00651 -0.00011 0.00003 -0.00484 -0.00482 0.00170 D24 3.11893 -0.00014 0.00005 -0.00696 -0.00691 3.11202 D25 -3.13240 -0.00009 -0.00002 -0.00390 -0.00392 -3.13632 D26 -0.01999 -0.00013 0.00001 -0.00602 -0.00601 -0.02600 D27 -0.00181 0.00016 0.00006 0.00702 0.00708 0.00527 D28 3.09854 0.00005 -0.00008 0.00399 0.00389 3.10243 D29 -3.11400 0.00021 0.00003 0.00929 0.00933 -3.10468 D30 -0.01366 0.00010 -0.00011 0.00626 0.00614 -0.00752 D31 -0.00540 -0.00011 -0.00013 -0.00462 -0.00474 -0.01015 D32 3.13469 -0.00004 -0.00005 -0.00271 -0.00275 3.13193 D33 -3.10761 -0.00007 0.00002 -0.00209 -0.00209 -3.10970 D34 0.03248 -0.00001 0.00010 -0.00018 -0.00010 0.03238 D35 -2.88941 0.00030 0.00256 -0.00308 -0.00053 -2.88994 D36 0.30043 0.00008 0.00203 -0.01528 -0.01323 0.28720 D37 0.21230 0.00022 0.00242 -0.00590 -0.00350 0.20880 D38 -2.88105 0.00000 0.00189 -0.01809 -0.01620 -2.89724 D39 -2.58194 0.00022 0.00054 0.01721 0.01776 -2.56418 D40 0.55691 0.00031 0.00074 0.02009 0.02084 0.57776 D41 0.60950 0.00004 0.00000 0.00476 0.00475 0.61425 D42 -2.53483 0.00013 0.00020 0.00764 0.00783 -2.52700 D43 0.08062 0.00000 0.00036 -0.00286 -0.00250 0.07812 D44 -3.12880 -0.00006 0.00037 -0.00615 -0.00578 -3.13458 D45 -3.05818 -0.00010 0.00016 -0.00580 -0.00564 -3.06383 D46 0.01558 -0.00016 0.00016 -0.00909 -0.00892 0.00666 D47 -0.16323 -0.00034 0.00134 -0.04069 -0.03935 -0.20258 D48 2.96389 -0.00028 0.00111 -0.03490 -0.03379 2.93010 D49 3.04509 -0.00027 0.00134 -0.03751 -0.03617 3.00892 D50 -0.11098 -0.00021 0.00111 -0.03172 -0.03062 -0.14159 D51 3.11432 0.00000 -0.00034 0.00444 0.00411 3.11843 D52 -0.05410 -0.00001 -0.00037 0.00439 0.00403 -0.05007 D53 -0.01252 -0.00005 -0.00010 -0.00145 -0.00155 -0.01407 D54 3.10224 -0.00006 -0.00013 -0.00149 -0.00163 3.10062 D55 -3.11794 0.00000 0.00019 -0.00238 -0.00219 -3.12012 D56 0.01714 -0.00002 0.00017 -0.00292 -0.00275 0.01438 D57 0.01037 0.00005 -0.00003 0.00295 0.00292 0.01329 D58 -3.13774 0.00004 -0.00004 0.00240 0.00236 -3.13538 D59 0.00627 0.00002 0.00014 -0.00024 -0.00011 0.00616 D60 3.13832 0.00001 0.00012 -0.00080 -0.00068 3.13765 D61 -3.10847 0.00004 0.00017 -0.00019 -0.00002 -3.10849 D62 0.02358 0.00003 0.00016 -0.00074 -0.00059 0.02299 D63 0.00260 0.00000 -0.00004 0.00051 0.00047 0.00307 D64 3.13734 -0.00003 -0.00003 -0.00100 -0.00103 3.13631 D65 -3.12939 0.00001 -0.00003 0.00108 0.00104 -3.12835 D66 0.00535 -0.00002 -0.00002 -0.00043 -0.00045 0.00490 D67 -0.00484 0.00000 -0.00008 0.00095 0.00087 -0.00397 D68 3.13516 0.00000 0.00001 -0.00030 -0.00029 3.13488 D69 -3.13958 0.00003 -0.00009 0.00246 0.00236 -3.13722 D70 0.00042 0.00003 0.00000 0.00121 0.00121 0.00163 D71 -0.00176 -0.00003 0.00012 -0.00272 -0.00260 -0.00437 D72 -3.13681 -0.00001 0.00014 -0.00218 -0.00204 -3.13884 D73 3.14142 -0.00002 0.00002 -0.00148 -0.00146 3.13996 D74 0.00637 -0.00001 0.00004 -0.00093 -0.00089 0.00548 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.133127 0.001800 NO RMS Displacement 0.028784 0.001200 NO Predicted change in Energy=-6.810652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008993 -0.072501 -0.017558 2 8 0 0.043172 -0.219473 1.392075 3 6 0 1.357507 -0.084812 1.742307 4 6 0 2.070951 0.393351 0.646033 5 8 0 1.224996 0.558415 -0.404894 6 6 0 3.414902 0.656597 0.712929 7 6 0 4.037735 0.424739 1.943223 8 6 0 3.331755 -0.050080 3.041445 9 6 0 1.954298 -0.321107 2.946399 10 1 0 1.414600 -0.698476 3.802305 11 6 0 3.991583 -0.350260 4.351217 12 8 0 3.401274 -0.999956 5.187116 13 6 0 5.346638 0.217862 4.573247 14 6 0 6.393073 -0.264820 5.257192 15 6 0 6.677034 -1.518384 5.968744 16 6 0 5.744280 -2.508808 6.295131 17 6 0 6.148995 -3.662212 6.947306 18 6 0 7.479460 -3.854086 7.294633 19 6 0 8.414567 -2.876404 6.987687 20 6 0 8.012614 -1.723951 6.335234 21 1 0 8.746457 -0.964455 6.095283 22 1 0 9.453199 -3.009280 7.257544 23 1 0 7.783631 -4.756272 7.808012 24 1 0 5.412943 -4.415052 7.194684 25 1 0 4.703678 -2.361913 6.060082 26 1 0 7.260731 0.388886 5.246548 27 1 0 5.498355 1.179434 4.099081 28 1 0 5.101434 0.595360 2.022850 29 1 0 3.959221 1.020924 -0.145203 30 1 0 -0.049691 -1.058715 -0.489212 31 1 0 -0.832143 0.554697 -0.300682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417686 0.000000 3 C 2.217153 1.366848 0.000000 4 C 2.215636 2.245890 1.392644 0.000000 5 O 1.423639 2.287119 2.245388 1.359166 0.000000 6 C 3.558850 3.549268 2.417060 1.371123 2.460661 7 C 4.508067 4.083541 2.735622 2.356252 3.666472 8 C 4.516498 3.682919 2.363603 2.743038 4.084844 9 C 3.554020 2.465493 1.364490 2.411585 3.540707 10 H 4.118122 2.814155 2.150218 3.403665 4.395025 11 C 5.918139 4.935947 3.716884 4.239124 5.576762 12 O 6.281431 5.127216 4.108672 4.932798 6.199619 13 C 7.046294 6.199828 4.900918 5.117024 6.471923 14 C 8.283505 7.433871 6.143594 6.354268 7.710120 15 C 9.076848 8.163407 6.943722 7.293970 8.640664 16 C 8.870127 7.860257 6.771096 7.336769 8.644195 17 C 9.954647 8.943943 7.927684 8.531359 9.803790 18 C 11.116493 10.166071 9.083725 9.565384 10.856850 19 C 11.295531 10.413953 9.225460 9.547217 10.869138 20 C 10.351001 9.497910 8.250588 8.494312 9.834138 21 H 10.700733 9.920804 8.620833 8.723551 10.057028 22 H 12.277818 11.433957 10.223042 10.477956 11.795962 23 H 11.984250 11.030027 9.995518 10.509390 11.777665 24 H 10.003843 8.950285 8.057665 8.784901 10.001393 25 H 8.013687 6.935463 5.918211 6.620774 7.900977 26 H 8.972814 8.204890 6.881289 6.935313 8.270285 27 H 6.974752 6.248508 4.929435 4.928344 6.239636 28 H 5.526505 5.162155 3.815538 3.334705 4.574066 29 H 4.100752 4.386028 3.399155 2.141369 2.785200 30 H 1.094769 2.062084 2.812183 2.809698 2.060836 31 H 1.086759 2.056925 3.062244 3.057819 2.059780 6 7 8 9 10 6 C 0.000000 7 C 1.398321 0.000000 8 C 2.434809 1.389228 0.000000 9 C 2.842122 2.429683 1.407081 0.000000 10 H 3.921948 3.405676 2.162130 1.079933 0.000000 11 C 3.818830 2.530057 1.496991 2.474852 2.657705 12 O 4.771028 3.599678 2.347552 2.752342 2.440382 13 C 4.338911 2.945005 2.545184 3.800670 4.110346 14 C 5.510793 4.123773 3.785144 5.004564 5.204800 15 C 6.557107 5.190997 4.681441 5.733436 5.749689 16 C 6.826915 5.518795 4.738363 5.510354 5.313907 17 C 8.061938 6.797164 6.019974 6.690719 6.410090 18 C 8.954648 7.667556 7.054327 7.868704 7.677028 19 C 8.766490 7.449888 7.028223 8.037203 7.993095 20 C 7.643055 6.301294 5.963332 7.082046 7.141507 21 H 7.747453 6.429738 6.283392 7.514173 7.686652 22 H 9.629729 8.328370 8.000277 9.057912 9.049727 23 H 9.936053 8.675849 8.042860 8.791308 8.548447 24 H 8.469176 7.272731 6.374458 6.838899 6.427124 25 H 6.274104 5.015719 4.042141 4.628066 4.322338 26 H 5.951115 4.615295 4.526811 5.826920 6.119267 27 H 4.010008 2.711218 2.706374 4.017542 4.504628 28 H 2.136360 1.080236 2.141470 3.405484 4.293392 29 H 1.079540 2.173275 3.419867 3.921577 5.001424 30 H 4.048561 4.982411 4.991700 4.045178 4.548741 31 H 4.367514 5.363553 5.373417 4.367473 4.842809 11 12 13 14 15 11 C 0.000000 12 O 1.212146 0.000000 13 C 1.486013 2.375786 0.000000 14 C 2.568121 3.081590 1.340071 0.000000 15 C 3.345529 3.407392 2.594594 1.469137 0.000000 16 C 3.392651 2.999001 3.249266 2.556117 1.399106 17 C 4.728968 4.211395 4.618973 3.802412 2.415038 18 C 5.753763 5.405487 5.341876 4.267814 2.803100 19 C 5.735432 5.647674 4.981586 3.728461 2.429297 20 C 4.689568 4.806954 3.739340 2.431903 1.400123 21 H 5.101748 5.421901 3.908099 2.594283 2.146010 22 H 6.733972 6.704465 5.872286 4.571416 3.404536 23 H 6.763284 6.339090 6.414410 5.349157 3.884763 24 H 5.160243 4.442975 5.323554 4.683904 3.389918 25 H 2.733870 2.076837 3.046196 2.810069 2.148027 26 H 3.469190 4.102172 2.036255 1.086404 2.121308 27 H 2.161920 3.214236 1.082807 2.056115 3.487570 28 H 2.747228 3.930415 2.589818 3.587369 4.745579 29 H 4.700955 5.729650 4.983333 6.063221 7.156462 30 H 6.345357 6.643291 7.508563 8.669524 9.336238 31 H 6.762206 7.103146 7.876926 9.152339 9.999556 16 17 18 19 20 16 C 0.000000 17 C 1.385449 0.000000 18 C 2.412391 1.388377 0.000000 19 C 2.783020 2.398321 1.387264 0.000000 20 C 2.400614 2.757637 2.396283 1.383983 0.000000 21 H 3.382016 3.840657 3.375454 2.135904 1.083022 22 H 3.864298 3.382356 2.147258 1.081312 2.139629 23 H 3.390997 2.147048 1.081674 2.145907 3.378828 24 H 2.133717 1.081543 2.143634 3.379354 3.839136 25 H 1.076884 2.137028 3.384623 3.859515 3.381089 26 H 3.434498 4.532100 4.716493 3.876213 2.492920 27 H 4.299563 5.654843 6.282726 5.770456 4.444268 28 H 5.319915 6.593526 7.296868 6.905042 5.696563 29 H 7.557999 8.776706 9.566032 9.269164 8.121601 30 H 9.038815 10.025154 11.184385 11.439043 10.583779 31 H 9.805057 10.911092 12.091688 12.263541 11.289701 21 22 23 24 25 21 H 0.000000 22 H 2.455940 0.000000 23 H 4.270638 2.478397 0.000000 24 H 4.922156 4.278296 2.472400 0.000000 25 H 4.277639 4.940744 4.274849 2.450666 0.000000 26 H 2.181575 4.516476 5.771237 5.503396 3.842818 27 H 4.373928 6.569779 7.362829 6.394398 4.125308 28 H 5.683655 7.702812 8.324797 7.207575 5.020250 29 H 8.111907 10.061163 10.547783 9.248626 7.106571 30 H 10.988025 12.414583 11.994865 10.007379 8.196712 31 H 11.617477 13.252055 12.968765 10.948973 8.922513 26 27 28 29 30 26 H 0.000000 27 H 2.246689 0.000000 28 H 3.885540 2.193040 0.000000 29 H 6.353772 4.517523 2.487209 0.000000 30 H 9.404082 7.539401 5.964940 4.529306 0.000000 31 H 9.812943 7.734560 6.372424 4.816503 1.803018 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.496929 -0.835870 -0.541838 2 8 0 -4.483383 -1.439578 0.244352 3 6 0 -3.403229 -0.607226 0.150916 4 6 0 -3.804357 0.590020 -0.436586 5 8 0 -5.130726 0.527389 -0.726679 6 6 0 -2.933855 1.631581 -0.629861 7 6 0 -1.617173 1.434560 -0.202273 8 6 0 -1.210734 0.243710 0.386485 9 6 0 -2.120318 -0.814598 0.566812 10 1 0 -1.794208 -1.740358 1.017228 11 6 0 0.205274 -0.002394 0.805217 12 8 0 0.567817 -1.128970 1.067299 13 6 0 1.093249 1.183413 0.921824 14 6 0 2.406802 1.315025 0.691507 15 6 0 3.462151 0.432587 0.175847 16 6 0 3.357094 -0.948803 -0.019660 17 6 0 4.423217 -1.663926 -0.540668 18 6 0 5.613025 -1.028992 -0.870528 19 6 0 5.736634 0.338461 -0.672299 20 6 0 4.672481 1.054924 -0.153003 21 1 0 4.772503 2.122735 -0.002298 22 1 0 6.659383 0.845448 -0.918739 23 1 0 6.440756 -1.597868 -1.272098 24 1 0 4.324632 -2.731751 -0.681260 25 1 0 2.452029 -1.461266 0.259480 26 1 0 2.783495 2.317853 0.872370 27 1 0 0.581107 2.080191 1.247358 28 1 0 -0.898668 2.224667 -0.364726 29 1 0 -3.254317 2.552911 -1.092314 30 1 0 -5.548579 -1.329086 -1.517845 31 1 0 -6.447781 -0.889032 -0.018291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2858803 0.1408089 0.1334077 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.8622443204 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.05D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000613 -0.000113 -0.000240 Ang= 0.08 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523601236 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0056 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 -0.001057940 -0.000617715 -0.000923622 2 8 -0.000542394 -0.000469685 0.001072547 3 6 0.001211746 0.000514810 -0.001090175 4 6 -0.000152586 -0.000572672 0.001542741 5 8 0.000554658 0.000472512 -0.001054971 6 6 -0.000050395 -0.000101217 0.000207494 7 6 0.000126178 0.000159729 0.000005502 8 6 -0.000096455 -0.000272436 0.000556776 9 6 -0.000323079 0.000197307 0.000293188 10 1 0.000097043 -0.000012514 0.000012492 11 6 0.002167667 0.000668756 -0.002624819 12 8 -0.001011828 -0.001162193 0.001910254 13 6 -0.001482916 0.000188553 -0.000169418 14 6 0.000627022 -0.000659748 0.000703703 15 6 -0.000348499 0.000067009 -0.000587380 16 6 -0.000015286 0.000164522 0.000213258 17 6 0.000218643 0.000263854 -0.000087642 18 6 -0.000081862 0.000071443 -0.000069690 19 6 -0.000277732 0.000053582 -0.000038791 20 6 0.000175309 -0.000199956 -0.000019653 21 1 0.000011498 0.000046179 0.000015145 22 1 0.000058822 -0.000008805 -0.000000163 23 1 0.000032004 -0.000010331 0.000000469 24 1 -0.000041798 -0.000087426 0.000012336 25 1 -0.000317313 0.000244365 -0.000131932 26 1 -0.000135647 0.000262657 -0.000004458 27 1 0.000140831 0.000135598 -0.000281508 28 1 0.000215608 0.000089111 0.000215145 29 1 0.000081720 0.000032204 -0.000013819 30 1 0.000109311 0.000257864 0.000196651 31 1 0.000107668 0.000284644 0.000140340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624819 RMS 0.000615809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002432190 RMS 0.000409486 Search for a local minimum. Step number 6 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -6.39D-05 DEPred=-6.81D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 6.0147D-01 3.1086D-01 Trust test= 9.38D-01 RLast= 1.04D-01 DXMaxT set to 3.58D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00300 0.01004 0.01116 0.01373 0.01709 Eigenvalues --- 0.01746 0.01852 0.01959 0.02013 0.02026 Eigenvalues --- 0.02073 0.02084 0.02094 0.02097 0.02134 Eigenvalues --- 0.02144 0.02147 0.02156 0.02164 0.02173 Eigenvalues --- 0.02190 0.02202 0.02238 0.02291 0.02615 Eigenvalues --- 0.03138 0.07616 0.10049 0.11644 0.11882 Eigenvalues --- 0.15896 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16104 0.16126 Eigenvalues --- 0.21919 0.22000 0.22005 0.22450 0.23251 Eigenvalues --- 0.23425 0.23565 0.24220 0.24531 0.24718 Eigenvalues --- 0.24820 0.25084 0.29381 0.33745 0.34173 Eigenvalues --- 0.34669 0.34751 0.35023 0.35118 0.35141 Eigenvalues --- 0.35263 0.35279 0.35290 0.35327 0.35453 Eigenvalues --- 0.35497 0.35898 0.36327 0.37246 0.38905 Eigenvalues --- 0.41105 0.41358 0.41662 0.41925 0.44345 Eigenvalues --- 0.44972 0.45320 0.46238 0.46424 0.46822 Eigenvalues --- 0.47685 0.47916 0.48658 0.50836 0.52739 Eigenvalues --- 0.74151 0.96965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.61313028D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95234 0.17978 -0.13211 Iteration 1 RMS(Cart)= 0.03568714 RMS(Int)= 0.00039828 Iteration 2 RMS(Cart)= 0.00062411 RMS(Int)= 0.00002411 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67904 0.00087 -0.00070 0.00112 0.00040 2.67944 R2 2.69029 0.00087 -0.00063 0.00185 0.00120 2.69149 R3 2.06881 -0.00032 0.00028 -0.00066 -0.00038 2.06843 R4 2.05368 0.00005 0.00013 0.00090 0.00103 2.05471 R5 2.58297 0.00055 -0.00049 0.00014 -0.00035 2.58262 R6 2.63172 -0.00073 0.00104 -0.00062 0.00043 2.63215 R7 2.57851 0.00009 0.00001 -0.00133 -0.00133 2.57718 R8 2.56845 0.00077 -0.00070 -0.00030 -0.00099 2.56746 R9 2.59105 0.00010 0.00006 -0.00079 -0.00074 2.59031 R10 2.64244 -0.00031 0.00059 0.00024 0.00083 2.64328 R11 2.04004 0.00006 0.00004 0.00017 0.00021 2.04025 R12 2.62526 -0.00028 -0.00018 -0.00122 -0.00139 2.62387 R13 2.04135 0.00024 0.00012 -0.00028 -0.00016 2.04119 R14 2.65900 -0.00012 0.00056 0.00091 0.00147 2.66047 R15 2.82890 -0.00115 0.00097 -0.00120 -0.00023 2.82868 R16 2.04078 -0.00003 0.00006 0.00006 0.00011 2.04089 R17 2.29062 0.00243 -0.00062 0.00142 0.00080 2.29143 R18 2.80816 -0.00116 0.00059 -0.00145 -0.00086 2.80730 R19 2.53237 -0.00014 0.00001 -0.00018 -0.00018 2.53219 R20 2.04621 0.00026 0.00010 -0.00020 -0.00010 2.04611 R21 2.77627 -0.00097 0.00067 -0.00165 -0.00098 2.77529 R22 2.05301 0.00005 0.00005 0.00031 0.00036 2.05337 R23 2.64393 -0.00028 0.00024 -0.00069 -0.00045 2.64348 R24 2.64585 -0.00002 0.00024 -0.00036 -0.00012 2.64573 R25 2.61812 -0.00018 0.00039 -0.00022 0.00017 2.61829 R26 2.03502 0.00037 0.00003 0.00059 0.00062 2.03564 R27 2.62365 -0.00008 0.00022 -0.00076 -0.00055 2.62311 R28 2.04382 0.00009 0.00003 0.00025 0.00028 2.04410 R29 2.62155 -0.00006 0.00039 -0.00008 0.00031 2.62186 R30 2.04407 0.00002 0.00007 0.00005 0.00012 2.04419 R31 2.61535 -0.00017 0.00033 -0.00079 -0.00045 2.61489 R32 2.04338 0.00006 0.00003 0.00010 0.00013 2.04352 R33 2.04662 0.00004 0.00006 0.00018 0.00024 2.04685 A1 1.87117 -0.00016 0.00065 -0.00027 0.00024 1.87141 A2 1.91376 -0.00003 0.00047 0.00060 0.00110 1.91486 A3 1.91509 0.00002 -0.00009 0.00041 0.00035 1.91544 A4 1.90477 -0.00001 0.00026 0.00031 0.00060 1.90537 A5 1.91182 -0.00005 -0.00008 -0.00024 -0.00029 1.91154 A6 1.94569 0.00022 -0.00112 -0.00080 -0.00192 1.94377 A7 1.84185 -0.00020 0.00048 0.00380 0.00414 1.84599 A8 1.90153 0.00037 -0.00031 0.00078 0.00041 1.90194 A9 2.25186 -0.00041 0.00033 -0.00083 -0.00046 2.25140 A10 2.12946 0.00004 0.00000 0.00006 0.00007 2.12952 A11 1.90870 0.00022 0.00002 0.00031 0.00028 1.90897 A12 2.12899 0.00011 -0.00027 -0.00024 -0.00050 2.12849 A13 2.24526 -0.00033 0.00027 -0.00007 0.00024 2.24550 A14 1.84153 -0.00020 0.00035 0.00393 0.00414 1.84567 A15 2.03497 0.00003 0.00004 0.00063 0.00066 2.03562 A16 2.11792 0.00005 0.00004 0.00055 0.00060 2.11852 A17 2.13029 -0.00008 -0.00008 -0.00118 -0.00125 2.12904 A18 2.12452 -0.00023 0.00029 -0.00056 -0.00027 2.12425 A19 2.06833 0.00030 -0.00040 -0.00178 -0.00218 2.06615 A20 2.08992 -0.00006 0.00011 0.00232 0.00242 2.09234 A21 2.10589 0.00032 -0.00026 -0.00011 -0.00036 2.10552 A22 2.13673 -0.00093 0.00041 0.00344 0.00384 2.14057 A23 2.03976 0.00061 -0.00013 -0.00323 -0.00336 2.03640 A24 2.04251 -0.00026 0.00020 0.00022 0.00041 2.04292 A25 2.14281 0.00022 -0.00017 0.00079 0.00062 2.14342 A26 2.09786 0.00004 -0.00003 -0.00100 -0.00102 2.09684 A27 2.08999 0.00061 0.00073 -0.00180 -0.00112 2.08887 A28 2.04428 -0.00055 -0.00091 0.00119 0.00023 2.04451 A29 2.14833 -0.00006 0.00008 0.00007 0.00010 2.14842 A30 2.27919 -0.00143 0.00007 -0.00431 -0.00425 2.27494 A31 1.98433 0.00075 -0.00044 0.00404 0.00360 1.98793 A32 2.01967 0.00068 0.00037 0.00027 0.00063 2.02030 A33 2.35388 -0.00182 0.00037 -0.00375 -0.00338 2.35049 A34 1.98441 0.00064 0.00034 0.00119 0.00153 1.98594 A35 1.94314 0.00117 -0.00070 0.00243 0.00173 1.94487 A36 2.19957 -0.00099 -0.00004 -0.00166 -0.00171 2.19786 A37 2.02242 0.00069 0.00013 0.00072 0.00084 2.02327 A38 2.06116 0.00030 -0.00008 0.00099 0.00090 2.06206 A39 2.09948 -0.00015 0.00013 -0.00078 -0.00065 2.09883 A40 2.09063 -0.00013 -0.00008 -0.00080 -0.00088 2.08975 A41 2.09276 0.00028 -0.00004 0.00158 0.00154 2.09430 A42 2.10918 0.00001 -0.00007 0.00025 0.00018 2.10936 A43 2.08101 0.00002 -0.00003 -0.00018 -0.00021 2.08080 A44 2.09295 -0.00003 0.00010 -0.00007 0.00003 2.09299 A45 2.08656 0.00005 -0.00002 0.00001 -0.00001 2.08655 A46 2.09841 0.00000 -0.00003 0.00027 0.00024 2.09866 A47 2.09818 -0.00005 0.00005 -0.00030 -0.00025 2.09794 A48 2.08908 0.00002 0.00001 0.00018 0.00019 2.08927 A49 2.10092 -0.00001 0.00005 0.00027 0.00032 2.10124 A50 2.09318 -0.00002 -0.00006 -0.00046 -0.00051 2.09267 A51 2.12081 -0.00023 0.00004 -0.00069 -0.00065 2.12016 A52 2.07761 0.00011 0.00002 0.00045 0.00046 2.07808 A53 2.08474 0.00013 -0.00005 0.00024 0.00019 2.08492 D1 -0.31696 0.00014 0.00263 0.02266 0.02529 -0.29167 D2 1.74878 0.00001 0.00356 0.02321 0.02675 1.77553 D3 -2.39187 0.00027 0.00241 0.02288 0.02530 -2.36656 D4 0.31358 -0.00013 -0.00266 -0.02218 -0.02484 0.28874 D5 -1.75799 0.00000 -0.00371 -0.02292 -0.02661 -1.78460 D6 2.39059 -0.00022 -0.00244 -0.02198 -0.02444 2.36615 D7 0.20110 -0.00004 -0.00171 -0.01414 -0.01588 0.18522 D8 -2.96852 -0.00010 -0.00087 -0.01409 -0.01498 -2.98351 D9 -0.00601 0.00001 0.00001 0.00072 0.00073 -0.00527 D10 3.11426 -0.00007 0.00081 0.00073 0.00154 3.11580 D11 -3.12192 0.00006 -0.00077 0.00070 -0.00008 -3.12200 D12 -0.00165 -0.00001 0.00003 0.00070 0.00073 -0.00092 D13 -3.10189 0.00004 -0.00138 -0.00040 -0.00178 -3.10367 D14 0.03920 0.00006 -0.00099 -0.00129 -0.00228 0.03692 D15 0.00844 -0.00002 -0.00045 -0.00034 -0.00078 0.00765 D16 -3.13366 0.00000 -0.00005 -0.00123 -0.00128 -3.13494 D17 -0.19091 0.00003 0.00170 0.01301 0.01473 -0.17618 D18 2.97384 0.00011 0.00084 0.01301 0.01387 2.98771 D19 -0.00356 -0.00001 0.00013 0.00001 0.00015 -0.00342 D20 3.13448 0.00005 0.00002 0.00158 0.00160 3.13608 D21 3.11227 -0.00009 0.00109 0.00002 0.00112 3.11339 D22 -0.03288 -0.00003 0.00098 0.00159 0.00258 -0.03030 D23 0.00170 0.00006 0.00013 -0.00107 -0.00094 0.00076 D24 3.11202 0.00008 0.00014 -0.00205 -0.00190 3.11011 D25 -3.13632 -0.00001 0.00025 -0.00266 -0.00241 -3.13873 D26 -0.02600 0.00001 0.00026 -0.00363 -0.00337 -0.02937 D27 0.00527 -0.00008 -0.00056 0.00145 0.00089 0.00615 D28 3.10243 0.00004 0.00013 0.00408 0.00422 3.10665 D29 -3.10468 -0.00011 -0.00056 0.00251 0.00195 -3.10273 D30 -0.00752 0.00001 0.00013 0.00514 0.00528 -0.00224 D31 -0.01015 0.00006 0.00070 -0.00071 -0.00001 -0.01016 D32 3.13193 0.00004 0.00032 0.00016 0.00047 3.13241 D33 -3.10970 -0.00002 0.00003 -0.00336 -0.00332 -3.11302 D34 0.03238 -0.00003 -0.00036 -0.00249 -0.00284 0.02954 D35 -2.88994 -0.00017 -0.00951 -0.01678 -0.02629 -2.91624 D36 0.28720 0.00007 -0.00695 -0.00023 -0.00719 0.28001 D37 0.20880 -0.00006 -0.00885 -0.01418 -0.02302 0.18578 D38 -2.89724 0.00018 -0.00628 0.00237 -0.00391 -2.90116 D39 -2.56418 -0.00011 -0.00287 -0.00344 -0.00631 -2.57049 D40 0.57776 -0.00032 -0.00376 -0.01019 -0.01395 0.56381 D41 0.61425 0.00013 -0.00022 0.01375 0.01353 0.62778 D42 -2.52700 -0.00008 -0.00112 0.00701 0.00589 -2.52111 D43 0.07812 -0.00021 -0.00122 -0.00940 -0.01062 0.06750 D44 -3.13458 -0.00021 -0.00109 -0.01180 -0.01289 3.13571 D45 -3.06383 0.00000 -0.00031 -0.00255 -0.00286 -3.06669 D46 0.00666 0.00000 -0.00018 -0.00495 -0.00513 0.00152 D47 -0.20258 -0.00025 -0.00311 -0.04457 -0.04768 -0.25026 D48 2.93010 -0.00021 -0.00251 -0.03891 -0.04142 2.88867 D49 3.00892 -0.00024 -0.00327 -0.04218 -0.04545 2.96347 D50 -0.14159 -0.00021 -0.00267 -0.03652 -0.03919 -0.18078 D51 3.11843 -0.00001 0.00106 0.00278 0.00383 3.12226 D52 -0.05007 0.00000 0.00118 0.00325 0.00442 -0.04565 D53 -0.01407 -0.00005 0.00044 -0.00299 -0.00255 -0.01662 D54 3.10062 -0.00004 0.00056 -0.00252 -0.00196 3.09866 D55 -3.12012 0.00001 -0.00059 -0.00143 -0.00203 -3.12215 D56 0.01438 0.00001 -0.00050 -0.00205 -0.00255 0.01183 D57 0.01329 0.00004 -0.00004 0.00375 0.00371 0.01700 D58 -3.13538 0.00003 0.00006 0.00312 0.00318 -3.13221 D59 0.00616 0.00002 -0.00050 0.00072 0.00022 0.00638 D60 3.13765 0.00002 -0.00043 0.00051 0.00008 3.13773 D61 -3.10849 0.00001 -0.00062 0.00029 -0.00033 -3.10882 D62 0.02299 0.00002 -0.00055 0.00008 -0.00047 0.02252 D63 0.00307 0.00001 0.00014 0.00092 0.00107 0.00413 D64 3.13631 0.00001 0.00016 -0.00052 -0.00036 3.13596 D65 -3.12835 0.00001 0.00007 0.00113 0.00121 -3.12714 D66 0.00490 0.00000 0.00009 -0.00031 -0.00021 0.00468 D67 -0.00397 -0.00002 0.00026 -0.00021 0.00005 -0.00392 D68 3.13488 -0.00001 -0.00003 -0.00053 -0.00057 3.13431 D69 -3.13722 -0.00001 0.00024 0.00123 0.00147 -3.13575 D70 0.00163 0.00000 -0.00005 0.00090 0.00085 0.00248 D71 -0.00437 0.00000 -0.00031 -0.00216 -0.00248 -0.00684 D72 -3.13884 0.00000 -0.00041 -0.00154 -0.00195 -3.14079 D73 3.13996 -0.00002 -0.00002 -0.00185 -0.00186 3.13810 D74 0.00548 -0.00001 -0.00011 -0.00122 -0.00134 0.00415 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.141675 0.001800 NO RMS Displacement 0.035725 0.001200 NO Predicted change in Energy=-5.282146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011826 -0.078592 -0.024931 2 8 0 0.057879 -0.269979 1.379235 3 6 0 1.368654 -0.112740 1.732671 4 6 0 2.072386 0.400306 0.645638 5 8 0 1.224199 0.566427 -0.402640 6 6 0 3.410243 0.689613 0.718754 7 6 0 4.037950 0.447735 1.945136 8 6 0 3.341764 -0.060630 3.033622 9 6 0 1.969422 -0.358043 2.932178 10 1 0 1.437691 -0.761142 3.781389 11 6 0 4.001191 -0.368328 4.341713 12 8 0 3.408883 -1.022057 5.173662 13 6 0 5.345941 0.217436 4.577104 14 6 0 6.391801 -0.260120 5.265330 15 6 0 6.674870 -1.514154 5.975343 16 6 0 5.732643 -2.481701 6.339898 17 6 0 6.134493 -3.637369 6.990031 18 6 0 7.470771 -3.853349 7.297441 19 6 0 8.415285 -2.897069 6.953372 20 6 0 8.016562 -1.741932 6.304201 21 1 0 8.757417 -0.998400 6.036804 22 1 0 9.459045 -3.048267 7.192311 23 1 0 7.772833 -4.756844 7.809895 24 1 0 5.391361 -4.372789 7.267469 25 1 0 4.688403 -2.314406 6.135053 26 1 0 7.257569 0.396452 5.258524 27 1 0 5.492887 1.181585 4.106800 28 1 0 5.098212 0.637755 2.025544 29 1 0 3.947811 1.082337 -0.131210 30 1 0 -0.050985 -1.048711 -0.527922 31 1 0 -0.832766 0.556223 -0.281657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417898 0.000000 3 C 2.220657 1.366665 0.000000 4 C 2.219215 2.246260 1.392873 0.000000 5 O 1.424275 2.288003 2.245371 1.358641 0.000000 6 C 3.562646 3.549000 2.416585 1.370732 2.459978 7 C 4.513076 4.083665 2.735766 2.356774 3.666516 8 C 4.521455 3.683031 2.363969 2.743400 4.084749 9 C 3.557354 2.464424 1.363786 2.411215 3.539918 10 H 4.121534 2.813444 2.149985 3.403635 4.394784 11 C 5.921702 4.933118 3.715195 4.239346 5.576230 12 O 6.281361 5.117863 4.102415 4.930755 6.196069 13 C 7.051180 6.198995 4.900880 5.119182 6.473670 14 C 8.289988 7.431043 6.142752 6.358857 7.714479 15 C 9.080764 8.152101 6.936868 7.297518 8.643917 16 C 8.888967 7.855115 6.773693 7.357176 8.664812 17 C 9.968031 8.930039 7.923135 8.547213 9.820106 18 C 11.113136 10.139856 9.066126 9.564655 10.855659 19 C 11.280898 10.383585 9.201261 9.533759 10.854420 20 C 10.339265 9.474311 8.230907 8.481848 9.820715 21 H 10.680638 9.894721 8.596730 8.701189 10.033170 22 H 12.253877 11.397046 10.192124 10.455348 11.771235 23 H 11.979306 11.000266 9.975663 10.507991 11.775719 24 H 10.027893 8.941498 8.060036 8.811735 10.029540 25 H 8.050755 6.945448 5.937090 6.659346 7.939858 26 H 8.980054 8.205398 6.882604 6.940091 8.275218 27 H 6.978631 6.251877 4.931639 4.928475 6.239806 28 H 5.530726 5.162040 3.815576 3.334089 4.572652 29 H 4.105000 4.386545 3.399164 2.141467 2.785301 30 H 1.094567 2.062892 2.828727 2.825880 2.061664 31 H 1.087306 2.057771 3.057987 3.053538 2.060545 6 7 8 9 10 6 C 0.000000 7 C 1.398762 0.000000 8 C 2.434372 1.388492 0.000000 9 C 2.841267 2.429473 1.407859 0.000000 10 H 3.921146 3.405078 2.162259 1.079993 0.000000 11 C 3.820247 2.531973 1.496872 2.472848 2.653261 12 O 4.772423 3.602693 2.347045 2.745399 2.427364 13 C 4.342435 2.948073 2.544874 3.799715 4.106725 14 C 5.519333 4.131025 3.784580 5.001063 5.195797 15 C 6.568569 5.200473 4.677184 5.721773 5.727870 16 C 6.859157 5.546847 4.744402 5.503118 5.287050 17 C 8.091553 6.821623 6.020430 6.675925 6.374011 18 C 8.966913 7.676637 7.043691 7.844586 7.636911 19 C 8.762716 7.445213 7.010738 8.010356 7.956788 20 C 7.637264 6.294874 5.947874 7.060707 7.113934 21 H 7.728086 6.411429 6.263211 7.491704 7.663000 22 H 9.615960 8.315235 7.977581 9.026654 9.011517 23 H 9.948888 8.685182 8.031288 8.764768 8.504617 24 H 8.511076 7.307284 6.381303 6.828075 6.389699 25 H 6.324091 5.060427 4.063474 4.634504 4.303428 26 H 5.957968 4.620294 4.526881 5.826290 6.114976 27 H 4.007281 2.707060 2.705946 4.020572 4.508292 28 H 2.135329 1.080152 2.142212 3.406307 4.294103 29 H 1.079653 2.173030 3.419039 3.920850 5.000755 30 H 4.068915 5.007470 5.017135 4.065877 4.568262 31 H 4.361392 5.356702 5.366403 4.360835 4.837228 11 12 13 14 15 11 C 0.000000 12 O 1.212571 0.000000 13 C 1.485557 2.375798 0.000000 14 C 2.565111 3.080057 1.339978 0.000000 15 C 3.336199 3.398753 2.592206 1.468621 0.000000 16 C 3.384821 2.981699 3.246895 2.554331 1.398870 17 C 4.717117 4.191421 4.615578 3.800870 2.414465 18 C 5.737568 5.387540 5.337268 4.266725 2.802362 19 C 5.718349 5.634456 4.976712 3.727931 2.428588 20 C 4.675612 4.798650 3.735533 2.432050 1.400060 21 H 5.088419 5.417784 3.904760 2.595451 2.146342 22 H 6.715366 6.692154 5.867005 4.571105 3.403842 23 H 6.746306 6.320001 6.409697 5.348138 3.884088 24 H 5.150566 4.420594 5.320742 4.682252 3.389510 25 H 2.734145 2.057088 3.044632 2.806790 2.147547 26 H 3.468347 4.102652 2.037328 1.086595 2.122212 27 H 2.163925 3.215168 1.082757 2.056393 3.486480 28 H 2.753234 3.939474 2.597787 3.602189 4.766285 29 H 4.702586 5.732416 4.987088 6.074367 7.174162 30 H 6.371530 6.669292 7.535995 8.700180 9.367295 31 H 6.752591 7.088234 7.867576 9.144936 9.990050 16 17 18 19 20 16 C 0.000000 17 C 1.385541 0.000000 18 C 2.412342 1.388088 0.000000 19 C 2.783064 2.398207 1.387429 0.000000 20 C 2.401003 2.757757 2.396350 1.383743 0.000000 21 H 3.382500 3.840902 3.375707 2.135907 1.083148 22 H 3.864411 3.382396 2.147659 1.081382 2.139160 23 H 3.391097 2.146988 1.081737 2.145959 3.378789 24 H 2.133793 1.081693 2.143516 3.379426 3.839397 25 H 1.077212 2.138316 3.385419 3.859895 3.381268 26 H 3.431987 4.531129 4.718415 3.880734 2.498439 27 H 4.296961 5.652167 6.280348 5.768778 4.443473 28 H 5.361638 6.633000 7.320652 6.912412 5.699700 29 H 7.600213 8.818689 9.589427 9.272826 8.120699 30 H 9.092346 10.073773 11.210670 11.448315 10.594516 31 H 9.807068 10.909004 12.076249 12.239172 11.267903 21 22 23 24 25 21 H 0.000000 22 H 2.455491 0.000000 23 H 4.270734 2.478701 0.000000 24 H 4.922537 4.278558 2.472475 0.000000 25 H 4.277663 4.941190 4.276015 2.452235 0.000000 26 H 2.191089 4.522401 5.773340 5.501295 3.836361 27 H 4.374288 6.568289 7.360435 6.391495 4.121038 28 H 5.670713 7.700591 8.349492 7.257359 5.076540 29 H 8.093588 10.053335 10.572984 9.304982 7.166059 30 H 10.985722 12.411320 12.020049 10.071581 8.273997 31 H 11.589280 13.220209 12.952152 10.955557 8.938568 26 27 28 29 30 26 H 0.000000 27 H 2.248778 0.000000 28 H 3.895281 2.187041 0.000000 29 H 6.361932 4.511967 2.484485 0.000000 30 H 9.433261 7.562367 5.989874 4.548529 0.000000 31 H 9.806766 7.724217 6.364458 4.811793 1.802122 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.499623 -0.840241 -0.537604 2 8 0 -4.466243 -1.460223 0.209512 3 6 0 -3.394242 -0.616074 0.132050 4 6 0 -3.808536 0.592262 -0.423267 5 8 0 -5.135354 0.526078 -0.708015 6 6 0 -2.947302 1.644666 -0.595399 7 6 0 -1.626012 1.447899 -0.180660 8 6 0 -1.207101 0.247064 0.376493 9 6 0 -2.108101 -0.822941 0.535731 10 1 0 -1.771588 -1.756335 0.962253 11 6 0 0.210724 -0.001464 0.787140 12 8 0 0.572013 -1.129708 1.045726 13 6 0 1.094337 1.184795 0.924605 14 6 0 2.408306 1.318601 0.698503 15 6 0 3.462197 0.436037 0.181548 16 6 0 3.370385 -0.951764 0.031831 17 6 0 4.433766 -1.669292 -0.491714 18 6 0 5.606953 -1.030318 -0.868717 19 6 0 5.717539 0.344079 -0.714562 20 6 0 4.657074 1.062994 -0.191762 21 1 0 4.747501 2.135902 -0.073864 22 1 0 6.627728 0.854854 -0.997497 23 1 0 6.432957 -1.600940 -1.271536 24 1 0 4.346053 -2.742290 -0.596789 25 1 0 2.477822 -1.465348 0.347980 26 1 0 2.784739 2.321214 0.882221 27 1 0 0.580434 2.078612 1.255296 28 1 0 -0.916295 2.248296 -0.330313 29 1 0 -3.277194 2.575586 -1.031530 30 1 0 -5.581136 -1.315717 -1.520129 31 1 0 -6.436528 -0.900828 0.010824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834475 0.1410756 0.1334235 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1255.1124479895 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.05D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000732 -0.000261 -0.000533 Ang= -0.11 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523645792 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0056 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 -0.000672390 -0.000560185 -0.000846608 2 8 -0.000698011 -0.000447592 0.001132702 3 6 0.000976106 0.000597449 -0.001659482 4 6 -0.000562481 -0.000750984 0.001727005 5 8 0.000343066 0.000611016 -0.001305565 6 6 0.000331367 0.000042246 0.000224027 7 6 0.000278855 0.000161516 -0.000588728 8 6 -0.000633210 -0.001276094 0.000656891 9 6 0.000032874 0.000224236 0.000575203 10 1 0.000127034 0.000008085 -0.000090624 11 6 0.000887730 0.003147767 -0.001457228 12 8 -0.000591533 -0.001646694 0.001108335 13 6 -0.000994293 -0.000569288 -0.000406222 14 6 0.000803326 -0.000404862 0.000645945 15 6 -0.000338778 0.000087431 -0.000612897 16 6 -0.000147563 -0.000088137 0.000270915 17 6 0.000102834 0.000090483 -0.000010860 18 6 0.000025170 0.000018966 -0.000006389 19 6 -0.000129422 0.000014830 -0.000039675 20 6 0.000312134 -0.000174672 0.000021068 21 1 -0.000050005 0.000029178 0.000006090 22 1 0.000018455 -0.000036447 0.000047329 23 1 0.000014321 0.000005011 -0.000046368 24 1 0.000016221 -0.000036601 0.000027273 25 1 0.000102134 0.000116817 -0.000027229 26 1 -0.000245075 0.000245151 0.000092027 27 1 -0.000016383 0.000003911 -0.000386938 28 1 0.000215606 0.000086624 0.000432017 29 1 -0.000028851 -0.000035503 -0.000029449 30 1 0.000209089 0.000284799 0.000307341 31 1 0.000311672 0.000251543 0.000240093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003147767 RMS 0.000644525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001935911 RMS 0.000337946 Search for a local minimum. Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.46D-05 DEPred=-5.28D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 6.0147D-01 3.6522D-01 Trust test= 8.44D-01 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00159 0.00956 0.01133 0.01367 0.01713 Eigenvalues --- 0.01748 0.01915 0.01992 0.02012 0.02026 Eigenvalues --- 0.02075 0.02086 0.02094 0.02131 0.02134 Eigenvalues --- 0.02144 0.02153 0.02162 0.02172 0.02177 Eigenvalues --- 0.02190 0.02205 0.02238 0.02294 0.02763 Eigenvalues --- 0.05019 0.07606 0.10087 0.11649 0.11896 Eigenvalues --- 0.15935 0.15993 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16007 0.16020 0.16395 Eigenvalues --- 0.21992 0.22001 0.22126 0.22459 0.23418 Eigenvalues --- 0.23490 0.23680 0.24295 0.24531 0.24830 Eigenvalues --- 0.24951 0.25169 0.32497 0.33849 0.34187 Eigenvalues --- 0.34608 0.34884 0.35085 0.35098 0.35180 Eigenvalues --- 0.35265 0.35285 0.35317 0.35333 0.35444 Eigenvalues --- 0.35457 0.36087 0.36311 0.38904 0.40242 Eigenvalues --- 0.41101 0.41637 0.41858 0.42542 0.44491 Eigenvalues --- 0.45030 0.45794 0.46392 0.46673 0.47138 Eigenvalues --- 0.47700 0.48017 0.49721 0.50838 0.51942 Eigenvalues --- 0.73190 0.89659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.95687015D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97313 0.23938 -0.18888 -0.02363 Iteration 1 RMS(Cart)= 0.04212900 RMS(Int)= 0.00059157 Iteration 2 RMS(Cart)= 0.00102469 RMS(Int)= 0.00002903 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67944 0.00076 -0.00029 0.00171 0.00140 2.68084 R2 2.69149 0.00057 -0.00009 0.00201 0.00190 2.69339 R3 2.06843 -0.00041 0.00010 -0.00100 -0.00090 2.06753 R4 2.05471 -0.00015 0.00025 0.00052 0.00077 2.05548 R5 2.58262 0.00038 -0.00024 0.00024 0.00001 2.58264 R6 2.63215 -0.00079 0.00045 -0.00074 -0.00027 2.63188 R7 2.57718 0.00051 -0.00034 -0.00014 -0.00049 2.57669 R8 2.56746 0.00072 -0.00048 0.00024 -0.00023 2.56723 R9 2.59031 0.00026 -0.00020 -0.00007 -0.00027 2.59004 R10 2.64328 -0.00042 0.00036 0.00015 0.00052 2.64379 R11 2.04025 -0.00001 0.00005 0.00022 0.00026 2.04051 R12 2.62387 0.00010 -0.00014 -0.00069 -0.00082 2.62305 R13 2.04119 0.00026 -0.00019 0.00041 0.00022 2.04141 R14 2.66047 -0.00035 0.00043 0.00072 0.00116 2.66162 R15 2.82868 -0.00095 0.00063 -0.00196 -0.00132 2.82735 R16 2.04089 -0.00014 0.00008 -0.00009 -0.00001 2.04088 R17 2.29143 0.00194 -0.00025 0.00207 0.00182 2.29325 R18 2.80730 -0.00080 0.00049 -0.00197 -0.00147 2.80582 R19 2.53219 0.00062 0.00008 0.00120 0.00128 2.53347 R20 2.04611 0.00017 -0.00019 0.00032 0.00012 2.04624 R21 2.77529 -0.00023 0.00026 -0.00066 -0.00040 2.77489 R22 2.05337 -0.00005 0.00009 0.00025 0.00034 2.05370 R23 2.64348 0.00000 0.00005 -0.00001 0.00004 2.64352 R24 2.64573 0.00024 -0.00001 0.00049 0.00049 2.64622 R25 2.61829 0.00001 0.00014 0.00037 0.00051 2.61881 R26 2.03564 -0.00008 -0.00004 0.00008 0.00005 2.03568 R27 2.62311 -0.00004 -0.00008 -0.00037 -0.00045 2.62266 R28 2.04410 0.00002 0.00004 0.00031 0.00036 2.04446 R29 2.62186 -0.00011 0.00013 0.00017 0.00030 2.62216 R30 2.04419 -0.00002 0.00004 0.00012 0.00016 2.04435 R31 2.61489 -0.00006 -0.00002 -0.00027 -0.00029 2.61460 R32 2.04352 0.00003 0.00002 0.00023 0.00025 2.04377 R33 2.04685 -0.00001 0.00006 0.00023 0.00029 2.04714 A1 1.87141 0.00023 -0.00001 0.00128 0.00109 1.87250 A2 1.91486 -0.00014 0.00032 0.00028 0.00065 1.91551 A3 1.91544 -0.00012 0.00023 -0.00060 -0.00032 1.91512 A4 1.90537 -0.00008 0.00018 0.00022 0.00045 1.90582 A5 1.91154 -0.00023 0.00019 -0.00162 -0.00139 1.91014 A6 1.94377 0.00033 -0.00088 0.00046 -0.00042 1.94335 A7 1.84599 -0.00046 0.00108 0.00207 0.00296 1.84895 A8 1.90194 0.00040 -0.00014 0.00120 0.00099 1.90293 A9 2.25140 -0.00045 0.00018 -0.00149 -0.00125 2.25015 A10 2.12952 0.00005 -0.00002 0.00026 0.00025 2.12977 A11 1.90897 0.00036 -0.00008 0.00111 0.00096 1.90993 A12 2.12849 0.00014 -0.00021 -0.00001 -0.00021 2.12828 A13 2.24550 -0.00051 0.00031 -0.00111 -0.00074 2.24476 A14 1.84567 -0.00053 0.00107 0.00196 0.00285 1.84851 A15 2.03562 -0.00005 0.00016 0.00029 0.00043 2.03605 A16 2.11852 -0.00002 0.00008 0.00037 0.00046 2.11898 A17 2.12904 0.00007 -0.00024 -0.00065 -0.00089 2.12815 A18 2.12425 -0.00011 0.00013 -0.00053 -0.00040 2.12385 A19 2.06615 0.00045 -0.00093 0.00014 -0.00080 2.06535 A20 2.09234 -0.00033 0.00080 0.00042 0.00122 2.09355 A21 2.10552 0.00026 -0.00039 0.00051 0.00012 2.10564 A22 2.14057 -0.00154 0.00187 -0.00116 0.00070 2.14127 A23 2.03640 0.00128 -0.00150 0.00089 -0.00062 2.03579 A24 2.04292 -0.00029 0.00034 -0.00051 -0.00018 2.04274 A25 2.14342 0.00021 -0.00006 0.00108 0.00103 2.14445 A26 2.09684 0.00009 -0.00028 -0.00058 -0.00085 2.09599 A27 2.08887 0.00056 -0.00083 0.00056 -0.00028 2.08859 A28 2.04451 -0.00089 0.00080 -0.00230 -0.00150 2.04301 A29 2.14842 0.00037 0.00014 0.00204 0.00218 2.15061 A30 2.27494 0.00048 0.00025 0.00028 0.00051 2.27545 A31 1.98793 -0.00040 0.00028 0.00033 0.00058 1.98851 A32 2.02030 -0.00008 -0.00054 -0.00068 -0.00124 2.01905 A33 2.35049 0.00003 0.00083 0.00015 0.00097 2.35146 A34 1.98594 -0.00026 -0.00013 -0.00124 -0.00138 1.98456 A35 1.94487 0.00023 -0.00073 0.00082 0.00009 1.94496 A36 2.19786 0.00010 0.00040 0.00042 0.00081 2.19867 A37 2.02327 -0.00004 -0.00038 -0.00061 -0.00100 2.02226 A38 2.06206 -0.00006 -0.00001 0.00021 0.00019 2.06225 A39 2.09883 -0.00003 -0.00004 -0.00046 -0.00049 2.09834 A40 2.08975 -0.00013 -0.00002 -0.00100 -0.00102 2.08873 A41 2.09430 0.00016 0.00005 0.00147 0.00152 2.09582 A42 2.10936 0.00005 0.00005 0.00037 0.00042 2.10977 A43 2.08080 0.00002 -0.00008 -0.00009 -0.00017 2.08063 A44 2.09299 -0.00007 0.00003 -0.00028 -0.00025 2.09274 A45 2.08655 0.00002 -0.00006 -0.00012 -0.00018 2.08637 A46 2.09866 0.00001 0.00006 0.00031 0.00037 2.09902 A47 2.09794 -0.00003 0.00000 -0.00020 -0.00020 2.09773 A48 2.08927 0.00002 0.00002 0.00014 0.00017 2.08944 A49 2.10124 -0.00006 0.00009 0.00005 0.00013 2.10137 A50 2.09267 0.00004 -0.00011 -0.00020 -0.00030 2.09236 A51 2.12016 0.00000 0.00003 -0.00020 -0.00017 2.11999 A52 2.07808 -0.00005 0.00003 -0.00002 0.00002 2.07809 A53 2.08492 0.00005 -0.00006 0.00021 0.00015 2.08507 D1 -0.29167 0.00003 0.00472 0.02178 0.02649 -0.26518 D2 1.77553 -0.00001 0.00511 0.02293 0.02801 1.80355 D3 -2.36656 0.00024 0.00438 0.02330 0.02770 -2.33886 D4 0.28874 -0.00005 -0.00466 -0.02157 -0.02623 0.26251 D5 -1.78460 0.00003 -0.00514 -0.02276 -0.02787 -1.81247 D6 2.36615 -0.00019 -0.00429 -0.02244 -0.02676 2.33940 D7 0.18522 -0.00003 -0.00293 -0.01365 -0.01661 0.16861 D8 -2.98351 -0.00009 -0.00240 -0.01455 -0.01698 -3.00049 D9 -0.00527 -0.00001 0.00010 0.00037 0.00046 -0.00481 D10 3.11580 -0.00007 0.00081 -0.00038 0.00044 3.11624 D11 -3.12200 0.00006 -0.00039 0.00123 0.00083 -3.12116 D12 -0.00092 0.00000 0.00032 0.00048 0.00080 -0.00012 D13 -3.10367 0.00007 -0.00052 0.00015 -0.00037 -3.10404 D14 0.03692 0.00006 -0.00089 -0.00027 -0.00116 0.03576 D15 0.00765 0.00001 0.00007 -0.00085 -0.00078 0.00688 D16 -3.13494 0.00000 -0.00030 -0.00127 -0.00157 -3.13650 D17 -0.17618 0.00003 0.00278 0.01304 0.01585 -0.16033 D18 2.98771 0.00008 0.00202 0.01383 0.01587 3.00358 D19 -0.00342 -0.00003 0.00015 -0.00070 -0.00056 -0.00397 D20 3.13608 0.00003 -0.00011 0.00200 0.00189 3.13797 D21 3.11339 -0.00009 0.00100 -0.00157 -0.00056 3.11282 D22 -0.03030 -0.00003 0.00074 0.00114 0.00188 -0.02842 D23 0.00076 0.00006 -0.00102 0.00136 0.00035 0.00111 D24 3.11011 0.00012 -0.00145 0.00231 0.00086 3.11097 D25 -3.13873 0.00000 -0.00076 -0.00136 -0.00211 -3.14084 D26 -0.02937 0.00006 -0.00119 -0.00041 -0.00160 -0.03097 D27 0.00615 -0.00006 0.00144 -0.00181 -0.00037 0.00578 D28 3.10665 0.00010 0.00077 0.00538 0.00615 3.11280 D29 -3.10273 -0.00013 0.00191 -0.00276 -0.00085 -3.10358 D30 -0.00224 0.00002 0.00124 0.00443 0.00568 0.00344 D31 -0.01016 0.00002 -0.00092 0.00149 0.00056 -0.00959 D32 3.13241 0.00003 -0.00056 0.00190 0.00133 3.13374 D33 -3.11302 -0.00006 -0.00037 -0.00524 -0.00561 -3.11863 D34 0.02954 -0.00005 -0.00001 -0.00483 -0.00484 0.02470 D35 -2.91624 0.00035 -0.00111 -0.00602 -0.00713 -2.92337 D36 0.28001 -0.00029 -0.00397 -0.01197 -0.01594 0.26407 D37 0.18578 0.00048 -0.00174 0.00090 -0.00084 0.18494 D38 -2.90116 -0.00015 -0.00460 -0.00505 -0.00965 -2.91080 D39 -2.57049 0.00048 0.00358 0.01658 0.02016 -2.55033 D40 0.56381 0.00026 0.00431 0.00213 0.00644 0.57024 D41 0.62778 -0.00018 0.00065 0.01046 0.01110 0.63888 D42 -2.52111 -0.00040 0.00137 -0.00399 -0.00262 -2.52373 D43 0.06750 0.00002 -0.00049 -0.00687 -0.00736 0.06014 D44 3.13571 -0.00003 -0.00113 -0.01226 -0.01338 3.12233 D45 -3.06669 0.00025 -0.00123 0.00779 0.00656 -3.06013 D46 0.00152 0.00020 -0.00187 0.00240 0.00053 0.00205 D47 -0.25026 -0.00024 -0.00797 -0.04765 -0.05562 -0.30588 D48 2.88867 -0.00020 -0.00681 -0.04201 -0.04882 2.83986 D49 2.96347 -0.00018 -0.00736 -0.04229 -0.04965 2.91382 D50 -0.18078 -0.00014 -0.00619 -0.03666 -0.04285 -0.22363 D51 3.12226 0.00000 0.00099 0.00282 0.00382 3.12608 D52 -0.04565 0.00001 0.00098 0.00332 0.00430 -0.04135 D53 -0.01662 -0.00003 -0.00019 -0.00293 -0.00312 -0.01974 D54 3.09866 -0.00003 -0.00021 -0.00243 -0.00264 3.09602 D55 -3.12215 0.00001 -0.00053 -0.00126 -0.00179 -3.12394 D56 0.01183 0.00000 -0.00063 -0.00188 -0.00251 0.00932 D57 0.01700 0.00004 0.00054 0.00392 0.00446 0.02146 D58 -3.13221 0.00003 0.00045 0.00330 0.00374 -3.12847 D59 0.00638 0.00000 -0.00012 0.00027 0.00015 0.00653 D60 3.13773 0.00001 -0.00023 0.00027 0.00004 3.13777 D61 -3.10882 0.00000 -0.00011 -0.00019 -0.00030 -3.10912 D62 0.02252 0.00001 -0.00022 -0.00019 -0.00041 0.02211 D63 0.00413 0.00003 0.00010 0.00153 0.00163 0.00576 D64 3.13596 0.00002 -0.00019 0.00025 0.00006 3.13602 D65 -3.12714 0.00002 0.00021 0.00153 0.00174 -3.12540 D66 0.00468 0.00001 -0.00008 0.00025 0.00017 0.00486 D67 -0.00392 -0.00002 0.00024 -0.00058 -0.00034 -0.00426 D68 3.13431 -0.00003 -0.00005 -0.00122 -0.00128 3.13303 D69 -3.13575 -0.00002 0.00053 0.00070 0.00122 -3.13453 D70 0.00248 -0.00002 0.00023 0.00005 0.00029 0.00277 D71 -0.00684 -0.00001 -0.00057 -0.00218 -0.00275 -0.00959 D72 -3.14079 0.00000 -0.00047 -0.00156 -0.00203 3.14036 D73 3.13810 -0.00001 -0.00028 -0.00155 -0.00182 3.13628 D74 0.00415 0.00000 -0.00018 -0.00092 -0.00110 0.00305 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.213298 0.001800 NO RMS Displacement 0.042293 0.001200 NO Predicted change in Energy=-4.507177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029101 -0.085424 -0.046792 2 8 0 0.072974 -0.305546 1.353979 3 6 0 1.378383 -0.133493 1.720172 4 6 0 2.086301 0.394587 0.643290 5 8 0 1.247481 0.557185 -0.412891 6 6 0 3.419605 0.699589 0.731554 7 6 0 4.038437 0.458661 1.962936 8 6 0 3.337870 -0.064327 3.041079 9 6 0 1.969732 -0.377915 2.924235 10 1 0 1.435070 -0.791225 3.766662 11 6 0 3.984982 -0.364294 4.356296 12 8 0 3.389351 -1.024601 5.182060 13 6 0 5.324816 0.227216 4.600270 14 6 0 6.374410 -0.251929 5.283007 15 6 0 6.664735 -1.509483 5.983365 16 6 0 5.721514 -2.455109 6.399324 17 6 0 6.131141 -3.614952 7.037640 18 6 0 7.475719 -3.856501 7.282373 19 6 0 8.421640 -2.920788 6.888586 20 6 0 8.015710 -1.761026 6.252594 21 1 0 8.757536 -1.032731 5.947928 22 1 0 9.472459 -3.091179 7.079438 23 1 0 7.783994 -4.762927 7.786057 24 1 0 5.387444 -4.333486 7.355584 25 1 0 4.672524 -2.266688 6.242606 26 1 0 7.239224 0.406159 5.273353 27 1 0 5.470711 1.192555 4.131933 28 1 0 5.095431 0.662211 2.054117 29 1 0 3.960879 1.105644 -0.109929 30 1 0 -0.043317 -1.043807 -0.569566 31 1 0 -0.809614 0.562871 -0.290500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418640 0.000000 3 C 2.223744 1.366672 0.000000 4 C 2.222318 2.246943 1.392729 0.000000 5 O 1.425281 2.290328 2.245915 1.358520 0.000000 6 C 3.566173 3.549317 2.416191 1.370590 2.459300 7 C 4.517722 4.084084 2.735959 2.357203 3.666565 8 C 4.525854 3.682940 2.364143 2.743433 4.084840 9 C 3.560703 2.463460 1.363526 2.411028 3.540123 10 H 4.125207 2.812868 2.150336 3.403778 4.395687 11 C 5.925703 4.931650 3.714402 4.238786 5.575678 12 O 6.286035 5.115623 4.101553 4.930768 6.196220 13 C 7.052484 6.197103 4.898919 5.116022 6.470342 14 C 8.288391 7.426186 6.137435 6.350814 7.706058 15 C 9.078676 8.144445 6.929190 7.287244 8.633067 16 C 8.920279 7.872873 6.793169 7.380207 8.688910 17 C 9.994080 8.941899 7.936292 8.562992 9.837036 18 C 11.108096 10.126982 9.054080 9.549607 10.839219 19 C 11.250487 10.352371 9.170005 9.493785 10.810940 20 C 10.309017 9.444676 8.200355 8.442088 9.778125 21 H 10.631069 9.851638 8.551868 8.641863 9.969392 22 H 12.206340 11.353015 10.148089 10.398553 11.708793 23 H 11.973760 10.986342 9.962855 10.492034 11.758076 24 H 10.077353 8.971464 8.091377 8.849131 10.070113 25 H 8.116392 6.992898 5.987846 6.717386 8.000052 26 H 8.973933 8.198973 6.875011 6.927498 8.261790 27 H 6.978976 6.252752 4.931749 4.925609 6.236570 28 H 5.535384 5.162540 3.815902 3.334204 4.572076 29 H 4.108711 4.387515 3.399120 2.141724 2.784802 30 H 1.094090 2.063633 2.844786 2.841702 2.062494 31 H 1.087715 2.058499 3.052058 3.047394 2.060741 6 7 8 9 10 6 C 0.000000 7 C 1.399036 0.000000 8 C 2.433959 1.388058 0.000000 9 C 2.840950 2.429711 1.408471 0.000000 10 H 3.920815 3.404874 2.162290 1.079987 0.000000 11 C 3.819719 2.531460 1.496172 2.472290 2.651790 12 O 4.772919 3.603351 2.347035 2.744320 2.424259 13 C 4.338194 2.943445 2.542445 3.798929 4.106367 14 C 5.509263 4.121235 3.779154 4.998086 5.194923 15 C 6.556857 5.189882 4.670497 5.716797 5.725299 16 C 6.882915 5.568154 4.761869 5.519678 5.298397 17 C 8.107676 6.835667 6.031732 6.686990 6.381678 18 C 8.951159 7.663677 7.034980 7.836442 7.631879 19 C 8.719892 7.409128 6.986228 7.988078 7.943148 20 C 7.593463 6.256746 5.922398 7.038808 7.101070 21 H 7.661918 6.354078 6.225781 7.459610 7.644262 22 H 9.555239 8.264899 7.943762 8.995467 8.992435 23 H 9.932421 8.671962 8.022448 8.756214 8.499340 24 H 8.548802 7.339288 6.406358 6.853040 6.406967 25 H 6.382813 5.113235 4.108706 4.678048 4.334559 26 H 5.941677 4.605068 4.519399 5.822428 6.114904 27 H 4.001579 2.700844 2.705315 4.022656 4.511675 28 H 2.135172 1.080269 2.142655 3.407192 4.294593 29 H 1.079793 2.172872 3.418454 3.920684 5.000578 30 H 4.089520 5.033061 5.042675 4.086861 4.588279 31 H 4.353112 5.347189 5.356718 4.352512 4.830398 11 12 13 14 15 11 C 0.000000 12 O 1.213535 0.000000 13 C 1.484777 2.377300 0.000000 14 C 2.565304 3.085092 1.340655 0.000000 15 C 3.337646 3.406661 2.593155 1.468411 0.000000 16 C 3.400148 2.994506 3.254049 2.554690 1.398891 17 C 4.728887 4.203630 4.620951 3.801031 2.414377 18 C 5.739571 5.397164 5.338240 4.266531 2.802430 19 C 5.712450 5.641958 4.973594 3.727176 2.428564 20 C 4.668358 4.805368 3.731513 2.431325 1.400319 21 H 5.075171 5.422548 3.897077 2.594429 2.146710 22 H 6.705505 6.698880 5.861822 4.570166 3.403889 23 H 6.748609 6.329990 6.410797 5.348017 3.884243 24 H 5.168860 4.434558 5.328760 4.682819 3.389610 25 H 2.765860 2.077034 3.056520 2.806511 2.146967 26 H 3.467662 4.108155 2.037160 1.086773 2.122225 27 H 2.163680 3.217236 1.082822 2.056253 3.486330 28 H 2.754422 3.942090 2.593209 3.591263 4.755834 29 H 4.701965 5.733214 4.981760 6.062334 7.160863 30 H 6.399457 6.698118 7.560394 8.721634 9.389128 31 H 6.740957 7.078156 7.852613 9.128969 9.976067 16 17 18 19 20 16 C 0.000000 17 C 1.385813 0.000000 18 C 2.412656 1.387850 0.000000 19 C 2.783328 2.398012 1.387586 0.000000 20 C 2.401378 2.757704 2.396466 1.383587 0.000000 21 H 3.382949 3.841000 3.376014 2.135982 1.083301 22 H 3.864807 3.382379 2.147993 1.081517 2.138947 23 H 3.391589 2.147067 1.081822 2.146048 3.378847 24 H 2.134090 1.081882 2.143308 3.379372 3.839521 25 H 1.077238 2.139499 3.386225 3.860182 3.381225 26 H 3.429010 4.528784 4.718301 3.882739 2.501706 27 H 4.302257 5.656096 6.279991 5.764261 4.438227 28 H 5.384281 6.648482 7.308843 6.875583 5.659268 29 H 7.625561 8.836391 9.571997 9.224411 8.071007 30 H 9.153714 10.129378 11.229430 11.436896 10.583203 31 H 9.824336 10.923823 12.063415 12.202098 11.229377 21 22 23 24 25 21 H 0.000000 22 H 2.455328 0.000000 23 H 4.270932 2.478904 0.000000 24 H 4.922804 4.278661 2.472485 0.000000 25 H 4.277476 4.941604 4.277230 2.453872 0.000000 26 H 2.197891 4.525556 5.773206 5.498092 3.830341 27 H 4.364969 6.561414 7.360140 6.398124 4.130182 28 H 5.607638 7.648540 8.337603 7.290255 5.128425 29 H 8.017369 9.983880 10.554759 9.346289 7.227294 30 H 10.951386 12.379378 12.038069 10.154958 8.374980 31 H 11.532315 13.167729 12.940054 10.992745 8.985640 26 27 28 29 30 26 H 0.000000 27 H 2.246975 0.000000 28 H 3.876196 2.177022 0.000000 29 H 6.341652 4.503393 2.483332 0.000000 30 H 9.448678 7.583530 6.016722 4.567821 0.000000 31 H 9.785950 7.706939 6.354262 4.804665 1.801805 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.501407 -0.825037 -0.556992 2 8 0 -4.461022 -1.468117 0.161747 3 6 0 -3.389655 -0.621230 0.109342 4 6 0 -3.801174 0.599449 -0.420081 5 8 0 -5.126329 0.541063 -0.713563 6 6 0 -2.939074 1.655285 -0.563294 7 6 0 -1.619773 1.449507 -0.145680 8 6 0 -1.204027 0.236524 0.385858 9 6 0 -2.106153 -0.837299 0.515716 10 1 0 -1.771304 -1.779497 0.923776 11 6 0 0.208891 -0.019680 0.806037 12 8 0 0.567475 -1.153564 1.047680 13 6 0 1.092131 1.163547 0.962323 14 6 0 2.404877 1.304159 0.729333 15 6 0 3.458338 0.433130 0.192902 16 6 0 3.395010 -0.959835 0.080944 17 6 0 4.456866 -1.665014 -0.462805 18 6 0 5.599960 -1.008673 -0.897179 19 6 0 5.683081 0.371372 -0.779020 20 6 0 4.625301 1.078099 -0.235006 21 1 0 4.694985 2.155287 -0.143617 22 1 0 6.570505 0.896168 -1.105741 23 1 0 6.425095 -1.569573 -1.315367 24 1 0 4.391863 -2.742300 -0.538283 25 1 0 2.526257 -1.484913 0.441502 26 1 0 2.777485 2.307134 0.919802 27 1 0 0.578045 2.053488 1.303238 28 1 0 -0.910292 2.254150 -0.272837 29 1 0 -3.266611 2.596949 -0.977949 30 1 0 -5.607418 -1.284399 -1.544302 31 1 0 -6.428760 -0.883370 0.008461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2692911 0.1413456 0.1337392 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1254.9837809617 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.04D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005562 -0.000057 -0.000392 Ang= -0.64 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523699389 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0056 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 -0.000296640 -0.000227838 -0.000649362 2 8 -0.000522669 -0.000304548 0.000727369 3 6 0.000573707 0.000525613 -0.001720298 4 6 -0.000705806 -0.000681552 0.001557881 5 8 0.000074523 0.000402442 -0.000996395 6 6 0.000573411 0.000119515 0.000251470 7 6 0.000343138 0.000216439 -0.001037737 8 6 -0.001393974 -0.000967973 0.000853182 9 6 0.000509045 0.000259610 0.000611326 10 1 0.000094303 0.000024001 -0.000150428 11 6 0.000506341 0.001238179 -0.000765687 12 8 0.000457667 -0.000865141 0.000628118 13 6 -0.000165736 -0.000648847 0.000207672 14 6 0.000305563 0.000216381 0.000025682 15 6 -0.000311866 -0.000076474 -0.000301137 16 6 -0.000032027 0.000238525 0.000089166 17 6 -0.000209936 -0.000034772 0.000139062 18 6 0.000064465 0.000050781 -0.000017790 19 6 -0.000022575 0.000018584 -0.000086090 20 6 0.000321491 -0.000184313 -0.000058779 21 1 -0.000134244 -0.000038984 0.000037334 22 1 -0.000045833 -0.000054253 0.000080266 23 1 -0.000026434 0.000028612 -0.000120016 24 1 0.000104992 0.000067018 -0.000001354 25 1 -0.000167959 0.000272822 -0.000300014 26 1 -0.000281089 0.000145746 0.000103948 27 1 -0.000110374 0.000037248 -0.000136428 28 1 0.000041933 0.000041823 0.000436322 29 1 -0.000142049 -0.000138740 -0.000016341 30 1 0.000240554 0.000205401 0.000352260 31 1 0.000358080 0.000114691 0.000256799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720298 RMS 0.000480428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002370988 RMS 0.000420364 Search for a local minimum. Step number 8 out of a maximum of 170 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 3 2 4 5 6 7 8 DE= -5.36D-05 DEPred=-4.51D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 6.1422D-01 3.8967D-01 Trust test= 1.19D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00115 0.00952 0.01132 0.01368 0.01725 Eigenvalues --- 0.01754 0.01940 0.01998 0.02012 0.02026 Eigenvalues --- 0.02079 0.02086 0.02100 0.02134 0.02141 Eigenvalues --- 0.02153 0.02155 0.02165 0.02171 0.02185 Eigenvalues --- 0.02199 0.02214 0.02240 0.02276 0.02767 Eigenvalues --- 0.04674 0.07591 0.09963 0.11666 0.11906 Eigenvalues --- 0.15881 0.15936 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16071 0.16414 Eigenvalues --- 0.21991 0.21998 0.22140 0.22469 0.23345 Eigenvalues --- 0.23442 0.23805 0.24327 0.24517 0.24848 Eigenvalues --- 0.24974 0.25613 0.32763 0.33632 0.34014 Eigenvalues --- 0.34249 0.34755 0.34997 0.35103 0.35146 Eigenvalues --- 0.35247 0.35271 0.35284 0.35342 0.35450 Eigenvalues --- 0.35503 0.35882 0.36192 0.38962 0.39922 Eigenvalues --- 0.41226 0.41601 0.41821 0.42167 0.44956 Eigenvalues --- 0.45375 0.45536 0.45876 0.46424 0.46962 Eigenvalues --- 0.47238 0.47608 0.48130 0.50921 0.52426 Eigenvalues --- 0.87572 1.17507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.40205618D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53395 -0.06968 -0.60199 -0.08000 0.21772 Iteration 1 RMS(Cart)= 0.05464301 RMS(Int)= 0.00095422 Iteration 2 RMS(Cart)= 0.00178994 RMS(Int)= 0.00002767 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00002766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68084 0.00039 0.00224 0.00011 0.00233 2.68317 R2 2.69339 0.00013 0.00256 -0.00013 0.00241 2.69581 R3 2.06753 -0.00036 -0.00116 -0.00077 -0.00193 2.06560 R4 2.05548 -0.00027 0.00042 -0.00010 0.00032 2.05580 R5 2.58264 0.00015 0.00081 -0.00068 0.00014 2.58278 R6 2.63188 -0.00082 -0.00193 -0.00004 -0.00196 2.62991 R7 2.57669 0.00067 -0.00052 0.00105 0.00052 2.57722 R8 2.56723 0.00049 0.00094 -0.00059 0.00035 2.56758 R9 2.59004 0.00023 -0.00036 0.00030 -0.00006 2.58998 R10 2.64379 -0.00053 -0.00058 0.00027 -0.00031 2.64349 R11 2.04051 -0.00011 0.00013 -0.00013 0.00000 2.04051 R12 2.62305 0.00044 -0.00064 0.00111 0.00049 2.62353 R13 2.04141 0.00008 0.00006 -0.00009 -0.00003 2.04138 R14 2.66162 -0.00060 0.00002 0.00022 0.00025 2.66187 R15 2.82735 -0.00040 -0.00286 0.00116 -0.00170 2.82566 R16 2.04088 -0.00017 -0.00012 -0.00023 -0.00035 2.04053 R17 2.29325 0.00067 0.00248 -0.00015 0.00232 2.29557 R18 2.80582 -0.00066 -0.00252 0.00000 -0.00252 2.80330 R19 2.53347 -0.00078 0.00051 0.00007 0.00058 2.53405 R20 2.04624 0.00008 0.00006 -0.00010 -0.00004 2.04620 R21 2.77489 -0.00061 -0.00188 0.00062 -0.00126 2.77364 R22 2.05370 -0.00014 0.00017 -0.00009 0.00007 2.05378 R23 2.64352 -0.00036 -0.00058 0.00004 -0.00054 2.64298 R24 2.64622 0.00009 -0.00014 0.00092 0.00078 2.64700 R25 2.61881 -0.00009 -0.00037 0.00093 0.00057 2.61937 R26 2.03568 0.00025 0.00029 -0.00006 0.00023 2.03591 R27 2.62266 0.00007 -0.00072 0.00022 -0.00050 2.62215 R28 2.04446 -0.00012 0.00023 -0.00017 0.00007 2.04453 R29 2.62216 0.00004 -0.00041 0.00088 0.00047 2.62263 R30 2.04435 -0.00009 0.00000 -0.00002 -0.00002 2.04432 R31 2.61460 -0.00002 -0.00083 0.00039 -0.00043 2.61417 R32 2.04377 -0.00002 0.00013 0.00013 0.00026 2.04403 R33 2.04714 -0.00013 0.00012 -0.00009 0.00002 2.04716 A1 1.87250 0.00031 -0.00025 0.00245 0.00204 1.87454 A2 1.91551 -0.00022 -0.00017 -0.00054 -0.00066 1.91485 A3 1.91512 -0.00015 -0.00011 -0.00089 -0.00097 1.91415 A4 1.90582 -0.00008 -0.00006 0.00029 0.00028 1.90610 A5 1.91014 -0.00021 -0.00093 -0.00153 -0.00243 1.90772 A6 1.94335 0.00033 0.00144 0.00030 0.00174 1.94509 A7 1.84895 -0.00043 0.00162 0.00096 0.00242 1.85137 A8 1.90293 0.00030 0.00130 0.00048 0.00172 1.90466 A9 2.25015 -0.00032 -0.00153 -0.00065 -0.00212 2.24803 A10 2.12977 0.00002 0.00018 0.00019 0.00038 2.13015 A11 1.90993 0.00033 0.00068 0.00130 0.00193 1.91186 A12 2.12828 0.00017 0.00027 -0.00002 0.00026 2.12854 A13 2.24476 -0.00050 -0.00099 -0.00123 -0.00216 2.24259 A14 1.84851 -0.00052 0.00177 0.00054 0.00215 1.85066 A15 2.03605 -0.00010 0.00031 -0.00020 0.00010 2.03615 A16 2.11898 -0.00009 0.00036 -0.00049 -0.00012 2.11886 A17 2.12815 0.00019 -0.00067 0.00069 0.00002 2.12817 A18 2.12385 0.00000 -0.00088 0.00063 -0.00025 2.12360 A19 2.06535 0.00041 0.00012 0.00023 0.00035 2.06570 A20 2.09355 -0.00041 0.00077 -0.00086 -0.00009 2.09346 A21 2.10564 0.00009 0.00067 -0.00076 -0.00009 2.10555 A22 2.14127 -0.00142 -0.00038 -0.00160 -0.00199 2.13928 A23 2.03579 0.00133 -0.00015 0.00236 0.00220 2.03799 A24 2.04274 -0.00018 -0.00055 0.00016 -0.00040 2.04234 A25 2.14445 0.00009 0.00114 0.00009 0.00123 2.14569 A26 2.09599 0.00009 -0.00059 -0.00025 -0.00084 2.09515 A27 2.08859 0.00085 -0.00090 0.00119 0.00028 2.08887 A28 2.04301 -0.00016 -0.00015 -0.00037 -0.00053 2.04248 A29 2.15061 -0.00067 0.00095 -0.00056 0.00039 2.15100 A30 2.27545 -0.00141 -0.00195 -0.00053 -0.00253 2.27292 A31 1.98851 0.00055 0.00226 -0.00003 0.00217 1.99069 A32 2.01905 0.00086 -0.00040 0.00048 0.00003 2.01908 A33 2.35146 -0.00237 -0.00232 -0.00235 -0.00467 2.34679 A34 1.98456 0.00099 -0.00044 0.00097 0.00052 1.98508 A35 1.94496 0.00139 0.00255 0.00134 0.00388 1.94884 A36 2.19867 -0.00150 -0.00065 -0.00175 -0.00241 2.19626 A37 2.02226 0.00118 0.00001 0.00137 0.00137 2.02364 A38 2.06225 0.00032 0.00063 0.00037 0.00099 2.06324 A39 2.09834 -0.00002 -0.00070 0.00010 -0.00060 2.09774 A40 2.08873 -0.00033 -0.00079 -0.00205 -0.00284 2.08589 A41 2.09582 0.00035 0.00149 0.00201 0.00350 2.09933 A42 2.10977 -0.00015 0.00035 -0.00039 -0.00004 2.10974 A43 2.08063 0.00011 -0.00006 0.00031 0.00025 2.08088 A44 2.09274 0.00004 -0.00030 0.00010 -0.00019 2.09254 A45 2.08637 0.00014 -0.00002 0.00032 0.00030 2.08667 A46 2.09902 -0.00008 0.00029 -0.00014 0.00015 2.09918 A47 2.09773 -0.00006 -0.00029 -0.00017 -0.00046 2.09727 A48 2.08944 -0.00002 0.00013 0.00005 0.00018 2.08962 A49 2.10137 -0.00008 0.00006 -0.00042 -0.00036 2.10101 A50 2.09236 0.00010 -0.00020 0.00037 0.00017 2.09254 A51 2.11999 -0.00028 -0.00045 -0.00047 -0.00093 2.11907 A52 2.07809 0.00008 0.00015 -0.00013 0.00002 2.07811 A53 2.08507 0.00020 0.00030 0.00060 0.00089 2.08597 D1 -0.26518 -0.00001 0.01673 0.01757 0.03428 -0.23090 D2 1.80355 -0.00004 0.01643 0.01903 0.03543 1.83897 D3 -2.33886 0.00014 0.01805 0.01847 0.03653 -2.30233 D4 0.26251 -0.00002 -0.01641 -0.01817 -0.03457 0.22793 D5 -1.81247 0.00010 -0.01605 -0.01908 -0.03510 -1.84757 D6 2.33940 -0.00013 -0.01720 -0.01867 -0.03589 2.30350 D7 0.16861 -0.00001 -0.01044 -0.01057 -0.02105 0.14756 D8 -3.00049 -0.00004 -0.01200 -0.00980 -0.02183 -3.02232 D9 -0.00481 -0.00002 0.00045 -0.00086 -0.00040 -0.00521 D10 3.11624 -0.00003 -0.00108 0.00167 0.00061 3.11684 D11 -3.12116 0.00001 0.00192 -0.00155 0.00036 -3.12080 D12 -0.00012 0.00000 0.00039 0.00098 0.00137 0.00125 D13 -3.10404 0.00004 0.00156 -0.00111 0.00044 -3.10361 D14 0.03576 0.00005 0.00070 -0.00048 0.00021 0.03597 D15 0.00688 0.00001 -0.00017 -0.00025 -0.00042 0.00646 D16 -3.13650 0.00003 -0.00103 0.00038 -0.00065 -3.13715 D17 -0.16033 0.00003 0.00969 0.01184 0.02158 -0.13874 D18 3.00358 0.00003 0.01133 0.00908 0.02045 3.02403 D19 -0.00397 -0.00003 -0.00058 -0.00117 -0.00175 -0.00572 D20 3.13797 -0.00003 0.00179 -0.00191 -0.00012 3.13785 D21 3.11282 -0.00003 -0.00240 0.00192 -0.00047 3.11235 D22 -0.02842 -0.00003 -0.00003 0.00117 0.00115 -0.02727 D23 0.00111 0.00006 0.00058 0.00072 0.00130 0.00240 D24 3.11097 0.00008 0.00084 0.00064 0.00148 3.11245 D25 -3.14084 0.00005 -0.00181 0.00146 -0.00034 -3.14118 D26 -0.03097 0.00008 -0.00155 0.00139 -0.00016 -0.03114 D27 0.00578 -0.00005 -0.00039 -0.00005 -0.00044 0.00535 D28 3.11280 0.00000 0.00419 -0.00002 0.00416 3.11696 D29 -3.10358 -0.00009 -0.00064 0.00001 -0.00063 -3.10421 D30 0.00344 -0.00004 0.00394 0.00004 0.00397 0.00741 D31 -0.00959 0.00001 0.00017 -0.00019 -0.00002 -0.00962 D32 3.13374 0.00000 0.00100 -0.00080 0.00020 3.13393 D33 -3.11863 0.00002 -0.00413 -0.00015 -0.00429 -3.12292 D34 0.02470 0.00000 -0.00330 -0.00076 -0.00407 0.02063 D35 -2.92337 0.00034 -0.00022 0.00713 0.00691 -2.91646 D36 0.26407 -0.00007 0.00246 0.00105 0.00351 0.26758 D37 0.18494 0.00037 0.00421 0.00710 0.01131 0.19625 D38 -2.91080 -0.00005 0.00688 0.00103 0.00791 -2.90289 D39 -2.55033 0.00018 0.00872 0.01456 0.02329 -2.52704 D40 0.57024 0.00014 -0.00135 0.00978 0.00842 0.57866 D41 0.63888 -0.00029 0.01156 0.00820 0.01977 0.65865 D42 -2.52373 -0.00033 0.00148 0.00342 0.00489 -2.51884 D43 0.06014 -0.00013 -0.00631 -0.00508 -0.01138 0.04875 D44 3.12233 -0.00002 -0.01008 -0.00569 -0.01576 3.10657 D45 -3.06013 -0.00009 0.00391 -0.00023 0.00367 -3.05647 D46 0.00205 0.00002 0.00013 -0.00083 -0.00071 0.00135 D47 -0.30588 -0.00009 -0.03820 -0.03834 -0.07654 -0.38241 D48 2.83986 -0.00010 -0.03385 -0.03620 -0.07006 2.76980 D49 2.91382 -0.00019 -0.03440 -0.03773 -0.07213 2.84169 D50 -0.22363 -0.00020 -0.03006 -0.03560 -0.06565 -0.28928 D51 3.12608 0.00000 0.00119 0.00316 0.00434 3.13042 D52 -0.04135 0.00005 0.00154 0.00569 0.00722 -0.03412 D53 -0.01974 0.00001 -0.00325 0.00099 -0.00226 -0.02201 D54 3.09602 0.00006 -0.00289 0.00352 0.00062 3.09664 D55 -3.12394 0.00002 -0.00045 0.00012 -0.00035 -3.12429 D56 0.00932 0.00002 -0.00111 -0.00034 -0.00146 0.00786 D57 0.02146 0.00002 0.00353 0.00208 0.00562 0.02707 D58 -3.12847 0.00001 0.00287 0.00163 0.00451 -3.12396 D59 0.00653 -0.00005 0.00103 -0.00345 -0.00243 0.00411 D60 3.13777 0.00000 0.00091 -0.00107 -0.00015 3.13762 D61 -3.10912 -0.00009 0.00071 -0.00594 -0.00524 -3.11436 D62 0.02211 -0.00004 0.00060 -0.00355 -0.00296 0.01915 D63 0.00576 0.00005 0.00103 0.00284 0.00387 0.00963 D64 3.13602 0.00006 -0.00018 0.00302 0.00285 3.13886 D65 -3.12540 0.00000 0.00114 0.00043 0.00157 -3.12383 D66 0.00486 0.00001 -0.00007 0.00062 0.00055 0.00541 D67 -0.00426 -0.00001 -0.00078 0.00023 -0.00054 -0.00481 D68 3.13303 -0.00003 -0.00083 -0.00204 -0.00287 3.13016 D69 -3.13453 -0.00003 0.00043 0.00004 0.00047 -3.13406 D70 0.00277 -0.00005 0.00038 -0.00223 -0.00185 0.00092 D71 -0.00959 -0.00001 -0.00154 -0.00270 -0.00424 -0.01383 D72 3.14036 -0.00001 -0.00087 -0.00224 -0.00312 3.13725 D73 3.13628 0.00000 -0.00149 -0.00044 -0.00192 3.13435 D74 0.00305 0.00001 -0.00083 0.00002 -0.00080 0.00224 Item Value Threshold Converged? Maximum Force 0.002371 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.291317 0.001800 NO RMS Displacement 0.054952 0.001200 NO Predicted change in Energy=-4.741623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054070 -0.091957 -0.069592 2 8 0 0.093810 -0.343108 1.327329 3 6 0 1.393538 -0.159402 1.708058 4 6 0 2.109234 0.378331 0.642496 5 8 0 1.284025 0.537215 -0.425150 6 6 0 3.438613 0.694745 0.747652 7 6 0 4.044429 0.456993 1.985919 8 6 0 3.335354 -0.075593 3.054086 9 6 0 1.971688 -0.401772 2.919239 10 1 0 1.431237 -0.822110 3.754225 11 6 0 3.969794 -0.366460 4.376480 12 8 0 3.375722 -1.041480 5.193229 13 6 0 5.295023 0.246816 4.637754 14 6 0 6.350941 -0.228230 5.314177 15 6 0 6.651233 -1.493412 5.994924 16 6 0 5.709039 -2.411665 6.469459 17 6 0 6.124841 -3.581404 7.086003 18 6 0 7.474453 -3.860248 7.247818 19 6 0 8.420395 -2.950524 6.796505 20 6 0 8.009114 -1.779431 6.185713 21 1 0 8.750308 -1.069828 5.838351 22 1 0 9.475759 -3.149518 6.925280 23 1 0 7.788030 -4.775041 7.732724 24 1 0 5.382598 -4.279048 7.450574 25 1 0 4.658681 -2.193023 6.371261 26 1 0 7.208901 0.438895 5.310668 27 1 0 5.429551 1.218850 4.180032 28 1 0 5.098078 0.670785 2.091080 29 1 0 3.986128 1.108440 -0.086037 30 1 0 -0.036464 -1.036828 -0.611646 31 1 0 -0.771883 0.578260 -0.297850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419874 0.000000 3 C 2.226828 1.366747 0.000000 4 C 2.225295 2.247533 1.391689 0.000000 5 O 1.426559 2.294071 2.246740 1.358706 0.000000 6 C 3.569583 3.549771 2.415425 1.370556 2.458156 7 C 4.522105 4.084274 2.735758 2.357107 3.665995 8 C 4.530393 3.682507 2.364205 2.743207 4.085164 9 C 3.564597 2.462528 1.363804 2.410610 3.541118 10 H 4.129320 2.812113 2.151140 3.403468 4.397341 11 C 5.930919 4.931644 3.714895 4.237810 5.575449 12 O 6.295415 5.118970 4.105306 4.932447 6.199489 13 C 7.052763 6.193508 4.895888 5.111618 6.465712 14 C 8.285779 7.420233 6.130635 6.339133 7.694116 15 C 9.070005 8.130771 6.913766 7.265099 8.610907 16 C 8.950916 7.889944 6.809345 7.395686 8.707024 17 C 10.011645 8.945514 7.938364 8.562907 9.839408 18 C 11.081813 10.094372 9.020129 9.506913 10.795069 19 C 11.194199 10.297695 9.113692 9.422519 10.735195 20 C 10.259587 9.397817 8.151057 8.378053 9.710673 21 H 10.558626 9.788381 8.485886 8.555580 9.877217 22 H 12.126217 11.279804 10.073852 10.304601 11.607124 23 H 11.942426 10.948614 9.924226 10.444008 11.707820 24 H 10.123133 8.997612 8.115453 8.874458 10.100580 25 H 8.191551 7.049928 6.045018 6.777189 8.064348 26 H 8.967753 8.191644 6.866964 6.913906 8.247025 27 H 6.976626 6.248820 4.929465 4.923935 6.233595 28 H 5.540063 5.162751 3.815695 3.334234 4.571242 29 H 4.111241 4.388022 3.398194 2.141623 2.782563 30 H 1.093070 2.063455 2.862832 2.859994 2.063028 31 H 1.087883 2.059016 3.042508 3.037278 2.060254 6 7 8 9 10 6 C 0.000000 7 C 1.398872 0.000000 8 C 2.433870 1.388315 0.000000 9 C 2.840776 2.429984 1.408603 0.000000 10 H 3.920445 3.404671 2.161745 1.079802 0.000000 11 C 3.817944 2.529511 1.495273 2.473303 2.653128 12 O 4.773006 3.602698 2.347445 2.748012 2.428967 13 C 4.333566 2.939454 2.540129 3.797172 4.105127 14 C 5.494242 4.106925 3.771615 4.994368 5.195155 15 C 6.530147 5.164459 4.653364 5.705231 5.720117 16 C 6.895193 5.576939 4.770365 5.532768 5.310252 17 C 8.104071 6.829907 6.027296 6.687351 6.383132 18 C 8.904388 7.621759 7.003081 7.808846 7.612880 19 C 8.642613 7.341798 6.937476 7.944505 7.914162 20 C 7.522203 6.193431 5.878281 7.001308 7.077928 21 H 7.565913 6.270384 6.169471 7.410615 7.614050 22 H 9.454554 8.179460 7.882876 8.939215 8.954706 23 H 9.880649 8.626384 7.987540 8.724962 8.477201 24 H 8.570114 7.354130 6.417892 6.870267 6.420800 25 H 6.438381 5.160534 4.151909 4.727047 4.375463 26 H 5.924663 4.590007 4.512341 5.818423 6.115067 27 H 4.002468 2.704278 2.707212 4.021546 4.509251 28 H 2.135228 1.080251 2.142816 3.407425 4.294242 29 H 1.079794 2.172737 3.418453 3.920510 5.000211 30 H 4.113660 5.062858 5.072546 4.111340 4.610974 31 H 4.339921 5.331713 5.341572 4.340196 4.820174 11 12 13 14 15 11 C 0.000000 12 O 1.214765 0.000000 13 C 1.483443 2.377388 0.000000 14 C 2.562859 3.086735 1.340963 0.000000 15 C 3.328588 3.402342 2.590292 1.467745 0.000000 16 C 3.404173 2.991745 3.254853 2.552273 1.398607 17 C 4.724575 4.194218 4.619285 3.799245 2.413970 18 C 5.721343 5.382042 5.332009 4.265301 2.801668 19 C 5.686982 5.627048 4.964992 3.727039 2.428094 20 C 4.646065 4.795614 3.723996 2.432146 1.400731 21 H 5.048278 5.413240 3.887671 2.596153 2.147104 22 H 6.675137 6.682386 5.852044 4.571003 3.403851 23 H 6.728959 6.313238 6.404137 5.346782 3.883471 24 H 5.172467 4.427753 5.329453 4.680919 3.389412 25 H 2.791066 2.088012 3.059868 2.800282 2.145075 26 H 3.465994 4.110786 2.037801 1.086813 2.124385 27 H 2.163952 3.217743 1.082800 2.056523 3.484639 28 H 2.751718 3.939758 2.589225 3.572989 4.726102 29 H 4.699963 5.732836 4.976927 6.044944 7.130955 30 H 6.432798 6.733470 7.591357 8.750324 9.411723 31 H 6.724979 7.069521 7.827987 9.103840 9.949546 16 17 18 19 20 16 C 0.000000 17 C 1.386113 0.000000 18 C 2.412659 1.387584 0.000000 19 C 2.783663 2.398205 1.387836 0.000000 20 C 2.402202 2.758280 2.396607 1.383357 0.000000 21 H 3.383510 3.841578 3.376514 2.136333 1.083313 22 H 3.865279 3.382456 2.148114 1.081654 2.138959 23 H 3.391694 2.146908 1.081809 2.145986 3.378727 24 H 2.134542 1.081916 2.142979 3.379496 3.840122 25 H 1.077357 2.141981 3.387707 3.860717 3.380959 26 H 3.423167 4.526567 4.722891 3.894046 2.515357 27 H 4.301189 5.654249 6.276159 5.759754 4.434703 28 H 5.389338 6.639624 7.264252 6.803873 5.589607 29 H 7.637675 8.832151 9.520593 9.138233 7.991187 30 H 9.221878 10.182846 11.231952 11.404447 10.558734 31 H 9.835571 10.926522 12.026616 12.135904 11.166969 21 22 23 24 25 21 H 0.000000 22 H 2.456177 0.000000 23 H 4.271209 2.478451 0.000000 24 H 4.923395 4.278520 2.472189 0.000000 25 H 4.276327 4.942273 4.279395 2.457737 0.000000 26 H 2.220503 4.541182 5.778138 5.493047 3.815163 27 H 4.360677 6.556739 7.356003 6.397306 4.127541 28 H 5.514577 7.558326 8.289814 7.301093 5.168599 29 H 7.908265 9.870402 10.497754 9.368866 7.283453 30 H 10.900042 12.318730 12.034345 10.240977 8.493654 31 H 11.447326 13.079912 12.900389 11.023118 9.035932 26 27 28 29 30 26 H 0.000000 27 H 2.247833 0.000000 28 H 3.856824 2.184941 0.000000 29 H 6.321311 4.504998 2.483509 0.000000 30 H 9.473482 7.610885 6.048487 4.589083 0.000000 31 H 9.755398 7.675907 6.338137 4.792141 1.802171 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.501007 -0.800959 -0.574255 2 8 0 -4.454036 -1.471382 0.111622 3 6 0 -3.381123 -0.625146 0.084487 4 6 0 -3.785206 0.607581 -0.419397 5 8 0 -5.108551 0.562353 -0.724018 6 6 0 -2.919139 1.663639 -0.533825 7 6 0 -1.603616 1.445245 -0.111275 8 6 0 -1.194907 0.219216 0.395901 9 6 0 -2.101041 -0.854668 0.495182 10 1 0 -1.771043 -1.806234 0.884537 11 6 0 0.212898 -0.045702 0.824555 12 8 0 0.572583 -1.186437 1.036697 13 6 0 1.090722 1.133754 1.021819 14 6 0 2.401449 1.287279 0.783898 15 6 0 3.450041 0.432392 0.214777 16 6 0 3.419516 -0.964112 0.144463 17 6 0 4.473026 -1.656227 -0.432079 18 6 0 5.573189 -0.982336 -0.942865 19 6 0 5.624523 0.402374 -0.865209 20 6 0 4.577516 1.096171 -0.285469 21 1 0 4.622954 2.176725 -0.222983 22 1 0 6.480502 0.940447 -1.249595 23 1 0 6.391152 -1.532497 -1.388478 24 1 0 4.434845 -2.736622 -0.474877 25 1 0 2.581530 -1.498269 0.560582 26 1 0 2.770455 2.287219 0.996309 27 1 0 0.574242 2.012035 1.388325 28 1 0 -0.891122 2.250597 -0.214724 29 1 0 -3.241488 2.615302 -0.929278 30 1 0 -5.638526 -1.246350 -1.562950 31 1 0 -6.414530 -0.849632 0.014470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2502392 0.1420786 0.1345927 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1255.5525180416 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.04D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007229 -0.000273 -0.000310 Ang= -0.83 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523774594 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0056 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 0.000187326 0.000277140 -0.000196319 2 8 -0.000092904 -0.000021901 0.000057277 3 6 -0.000138312 0.000327472 -0.000995560 4 6 -0.000543759 -0.000400791 0.000720844 5 8 -0.000300918 -0.000017944 -0.000212341 6 6 0.000727884 0.000153823 0.000329365 7 6 0.000216997 0.000110795 -0.000975667 8 6 -0.001478872 -0.000587469 0.000415312 9 6 0.000987308 0.000258375 0.000484248 10 1 -0.000063162 -0.000010254 -0.000120939 11 6 -0.000842116 -0.000430998 0.000559395 12 8 0.001241112 0.000185706 -0.000420699 13 6 0.001005924 -0.000566445 0.000532174 14 6 -0.000296695 0.000904489 -0.000423252 15 6 0.000122208 -0.000673899 -0.000091241 16 6 0.000091417 0.000528951 -0.000186225 17 6 -0.000280704 -0.000284091 0.000145965 18 6 0.000007651 0.000151759 0.000036386 19 6 0.000094973 0.000042413 -0.000023974 20 6 -0.000063777 -0.000004349 -0.000130043 21 1 -0.000138054 -0.000053119 0.000046821 22 1 -0.000145392 -0.000095613 0.000035621 23 1 -0.000043128 0.000025362 -0.000095040 24 1 0.000138760 0.000131030 -0.000009329 25 1 -0.000198238 0.000177352 -0.000209033 26 1 -0.000162871 0.000007730 0.000131623 27 1 -0.000245427 0.000101723 -0.000117228 28 1 0.000067509 0.000067222 0.000449177 29 1 -0.000166672 -0.000167071 -0.000021121 30 1 0.000140502 -0.000044230 0.000162253 31 1 0.000171428 -0.000093170 0.000121553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478872 RMS 0.000407956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717202 RMS 0.000443498 Search for a local minimum. Step number 9 out of a maximum of 170 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 3 5 6 7 8 9 DE= -7.52D-05 DEPred=-4.74D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 6.5534D-01 5.3437D-01 Trust test= 1.59D+00 RLast= 1.78D-01 DXMaxT set to 5.34D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00134 0.00862 0.01134 0.01357 0.01742 Eigenvalues --- 0.01754 0.01953 0.01997 0.02017 0.02037 Eigenvalues --- 0.02079 0.02084 0.02098 0.02132 0.02143 Eigenvalues --- 0.02155 0.02163 0.02167 0.02176 0.02180 Eigenvalues --- 0.02198 0.02228 0.02249 0.02323 0.02768 Eigenvalues --- 0.04928 0.07584 0.09836 0.11683 0.11917 Eigenvalues --- 0.15760 0.15972 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16005 0.16010 0.16089 0.16490 Eigenvalues --- 0.21942 0.21999 0.22098 0.22475 0.23005 Eigenvalues --- 0.23430 0.23731 0.24374 0.24520 0.24815 Eigenvalues --- 0.24924 0.25171 0.31553 0.33271 0.34121 Eigenvalues --- 0.34632 0.34726 0.35006 0.35102 0.35134 Eigenvalues --- 0.35250 0.35272 0.35283 0.35327 0.35450 Eigenvalues --- 0.35502 0.35809 0.36294 0.38970 0.39429 Eigenvalues --- 0.41051 0.41509 0.41698 0.42048 0.44917 Eigenvalues --- 0.45022 0.45714 0.45935 0.46449 0.46931 Eigenvalues --- 0.47059 0.47521 0.47897 0.51236 0.51558 Eigenvalues --- 0.85591 1.25653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.53364978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87570 -1.52945 0.43041 0.07035 0.15300 Iteration 1 RMS(Cart)= 0.04190784 RMS(Int)= 0.00034539 Iteration 2 RMS(Cart)= 0.00078625 RMS(Int)= 0.00005060 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68317 -0.00007 0.00114 0.00028 0.00146 2.68463 R2 2.69581 -0.00034 0.00057 0.00012 0.00071 2.69652 R3 2.06560 -0.00005 -0.00104 0.00015 -0.00090 2.06471 R4 2.05580 -0.00021 -0.00064 0.00026 -0.00037 2.05543 R5 2.58278 -0.00009 0.00030 -0.00004 0.00025 2.58302 R6 2.62991 -0.00047 -0.00183 -0.00051 -0.00236 2.62756 R7 2.57722 0.00054 0.00134 0.00013 0.00149 2.57870 R8 2.56758 0.00014 0.00094 0.00007 0.00099 2.56857 R9 2.58998 0.00034 0.00044 0.00062 0.00107 2.59105 R10 2.64349 -0.00050 -0.00099 -0.00057 -0.00157 2.64191 R11 2.04051 -0.00013 -0.00025 -0.00002 -0.00027 2.04024 R12 2.62353 0.00035 0.00137 -0.00004 0.00131 2.62484 R13 2.04138 0.00012 0.00001 0.00043 0.00044 2.04182 R14 2.66187 -0.00074 -0.00112 -0.00090 -0.00203 2.65984 R15 2.82566 -0.00010 -0.00089 -0.00102 -0.00191 2.82375 R16 2.04053 -0.00006 -0.00037 0.00031 -0.00007 2.04046 R17 2.29557 -0.00099 0.00074 -0.00063 0.00011 2.29569 R18 2.80330 0.00001 -0.00130 0.00096 -0.00035 2.80295 R19 2.53405 -0.00138 -0.00034 -0.00074 -0.00108 2.53297 R20 2.04620 0.00011 0.00005 0.00033 0.00038 2.04658 R21 2.77364 -0.00027 -0.00070 0.00053 -0.00018 2.77346 R22 2.05378 -0.00012 -0.00030 0.00010 -0.00020 2.05358 R23 2.64298 -0.00048 -0.00039 -0.00065 -0.00104 2.64194 R24 2.64700 -0.00029 0.00043 -0.00099 -0.00057 2.64643 R25 2.61937 -0.00005 0.00007 0.00029 0.00035 2.61973 R26 2.03591 0.00025 0.00004 -0.00011 -0.00006 2.03585 R27 2.62215 -0.00001 0.00007 -0.00059 -0.00053 2.62163 R28 2.04453 -0.00018 -0.00027 -0.00016 -0.00043 2.04409 R29 2.62263 0.00007 0.00011 0.00005 0.00016 2.62279 R30 2.04432 -0.00008 -0.00018 0.00006 -0.00012 2.04420 R31 2.61417 0.00004 -0.00002 -0.00016 -0.00018 2.61399 R32 2.04403 -0.00012 0.00002 -0.00027 -0.00025 2.04378 R33 2.04716 -0.00014 -0.00026 -0.00001 -0.00028 2.04689 A1 1.87454 0.00017 0.00111 -0.00078 0.00063 1.87517 A2 1.91485 -0.00016 -0.00144 -0.00049 -0.00201 1.91284 A3 1.91415 -0.00009 -0.00089 0.00054 -0.00042 1.91373 A4 1.90610 -0.00004 -0.00029 -0.00006 -0.00043 1.90567 A5 1.90772 -0.00002 -0.00129 0.00120 -0.00016 1.90756 A6 1.94509 0.00014 0.00274 -0.00042 0.00232 1.94741 A7 1.85137 -0.00016 -0.00150 0.00152 0.00035 1.85171 A8 1.90466 0.00009 0.00082 0.00025 0.00119 1.90585 A9 2.24803 -0.00002 -0.00101 0.00014 -0.00098 2.24705 A10 2.13015 -0.00007 0.00017 -0.00029 -0.00014 2.13000 A11 1.91186 0.00007 0.00105 -0.00043 0.00074 1.91260 A12 2.12854 0.00013 0.00060 0.00039 0.00098 2.12952 A13 2.24259 -0.00021 -0.00165 0.00005 -0.00169 2.24090 A14 1.85066 -0.00018 -0.00168 0.00183 0.00047 1.85113 A15 2.03615 -0.00014 -0.00046 -0.00019 -0.00062 2.03553 A16 2.11886 -0.00009 -0.00060 -0.00017 -0.00078 2.11808 A17 2.12817 0.00023 0.00106 0.00036 0.00141 2.12958 A18 2.12360 0.00001 0.00006 -0.00052 -0.00047 2.12313 A19 2.06570 0.00040 0.00195 0.00122 0.00318 2.06888 A20 2.09346 -0.00042 -0.00200 -0.00071 -0.00270 2.09076 A21 2.10555 0.00017 0.00017 0.00092 0.00108 2.10663 A22 2.13928 -0.00124 -0.00438 -0.00180 -0.00617 2.13312 A23 2.03799 0.00107 0.00417 0.00079 0.00497 2.04296 A24 2.04234 -0.00011 -0.00054 -0.00030 -0.00081 2.04153 A25 2.14569 -0.00007 0.00028 -0.00042 -0.00016 2.14553 A26 2.09515 0.00018 0.00026 0.00073 0.00097 2.09612 A27 2.08887 0.00089 0.00137 0.00043 0.00180 2.09068 A28 2.04248 -0.00017 -0.00021 -0.00129 -0.00150 2.04099 A29 2.15100 -0.00070 -0.00120 0.00112 -0.00008 2.15092 A30 2.27292 -0.00177 -0.00169 -0.00195 -0.00361 2.26931 A31 1.99069 0.00061 0.00040 0.00016 0.00058 1.99127 A32 2.01908 0.00116 0.00110 0.00163 0.00276 2.02184 A33 2.34679 -0.00272 -0.00444 -0.00318 -0.00761 2.33918 A34 1.98508 0.00133 0.00112 0.00169 0.00282 1.98790 A35 1.94884 0.00138 0.00334 0.00128 0.00463 1.95348 A36 2.19626 -0.00170 -0.00251 -0.00115 -0.00364 2.19262 A37 2.02364 0.00128 0.00193 0.00038 0.00233 2.02596 A38 2.06324 0.00042 0.00053 0.00073 0.00127 2.06451 A39 2.09774 0.00002 -0.00001 -0.00009 -0.00010 2.09764 A40 2.08589 -0.00022 -0.00161 -0.00004 -0.00165 2.08424 A41 2.09933 0.00020 0.00166 0.00010 0.00176 2.10109 A42 2.10974 -0.00025 -0.00039 -0.00044 -0.00084 2.10890 A43 2.08088 0.00015 0.00043 0.00028 0.00071 2.08159 A44 2.09254 0.00011 -0.00002 0.00015 0.00012 2.09266 A45 2.08667 0.00014 0.00041 0.00019 0.00061 2.08728 A46 2.09918 -0.00009 -0.00021 -0.00002 -0.00023 2.09895 A47 2.09727 -0.00005 -0.00020 -0.00017 -0.00037 2.09691 A48 2.08962 -0.00002 -0.00001 0.00018 0.00017 2.08978 A49 2.10101 -0.00012 -0.00053 -0.00068 -0.00121 2.09980 A50 2.09254 0.00014 0.00054 0.00050 0.00104 2.09358 A51 2.11907 -0.00031 -0.00056 -0.00058 -0.00114 2.11793 A52 2.07811 0.00010 -0.00012 0.00007 -0.00006 2.07806 A53 2.08597 0.00021 0.00068 0.00052 0.00120 2.08717 D1 -0.23090 -0.00003 0.00364 0.00894 0.01260 -0.21830 D2 1.83897 -0.00006 0.00314 0.00815 0.01134 1.85032 D3 -2.30233 -0.00005 0.00503 0.00766 0.01265 -2.28967 D4 0.22793 0.00001 -0.00422 -0.00838 -0.01261 0.21533 D5 -1.84757 0.00013 -0.00298 -0.00731 -0.01034 -1.85791 D6 2.30350 0.00000 -0.00536 -0.00752 -0.01283 2.29067 D7 0.14756 0.00000 -0.00192 -0.00598 -0.00783 0.13973 D8 -3.02232 0.00005 -0.00284 -0.00211 -0.00490 -3.02721 D9 -0.00521 -0.00001 -0.00090 0.00088 -0.00002 -0.00523 D10 3.11684 0.00002 -0.00059 0.00171 0.00111 3.11796 D11 -3.12080 -0.00006 -0.00003 -0.00268 -0.00270 -3.12350 D12 0.00125 -0.00003 0.00028 -0.00185 -0.00157 -0.00031 D13 -3.10361 -0.00005 0.00124 -0.00417 -0.00292 -3.10652 D14 0.03597 0.00001 0.00198 -0.00128 0.00071 0.03668 D15 0.00646 0.00001 0.00023 0.00015 0.00037 0.00683 D16 -3.13715 0.00007 0.00097 0.00304 0.00400 -3.13316 D17 -0.13874 0.00000 0.00326 0.00457 0.00777 -0.13098 D18 3.02403 -0.00003 0.00288 0.00366 0.00651 3.03053 D19 -0.00572 0.00001 -0.00129 0.00194 0.00065 -0.00507 D20 3.13785 -0.00004 -0.00165 -0.00007 -0.00172 3.13614 D21 3.11235 0.00004 -0.00087 0.00294 0.00205 3.11440 D22 -0.02727 0.00000 -0.00123 0.00093 -0.00032 -0.02759 D23 0.00240 0.00004 0.00185 -0.00045 0.00140 0.00380 D24 3.11245 0.00004 0.00221 -0.00064 0.00157 3.11401 D25 -3.14118 0.00008 0.00222 0.00157 0.00378 -3.13740 D26 -0.03114 0.00009 0.00258 0.00138 0.00395 -0.02718 D27 0.00535 -0.00006 -0.00142 -0.00118 -0.00260 0.00274 D28 3.11696 -0.00010 -0.00191 -0.00490 -0.00682 3.11015 D29 -3.10421 -0.00008 -0.00186 -0.00102 -0.00288 -3.10709 D30 0.00741 -0.00012 -0.00235 -0.00474 -0.00709 0.00032 D31 -0.00962 0.00003 0.00034 0.00131 0.00166 -0.00796 D32 3.13393 -0.00003 -0.00038 -0.00149 -0.00186 3.13207 D33 -3.12292 0.00011 0.00097 0.00487 0.00584 -3.11707 D34 0.02063 0.00005 0.00025 0.00207 0.00232 0.02296 D35 -2.91646 0.00029 0.01667 0.00362 0.02030 -2.89616 D36 0.26758 -0.00008 0.01713 -0.00314 0.01398 0.28157 D37 0.19625 0.00024 0.01613 0.00004 0.01617 0.21242 D38 -2.90289 -0.00013 0.01658 -0.00672 0.00986 -2.89304 D39 -2.52704 0.00016 0.00591 0.02151 0.02740 -2.49964 D40 0.57866 0.00018 0.00309 0.01595 0.01904 0.59770 D41 0.65865 -0.00027 0.00630 0.01451 0.02080 0.67945 D42 -2.51884 -0.00025 0.00348 0.00894 0.01244 -2.50639 D43 0.04875 -0.00009 -0.00240 -0.00078 -0.00320 0.04556 D44 3.10657 0.00002 -0.00129 -0.00415 -0.00545 3.10112 D45 -3.05647 -0.00011 0.00043 0.00488 0.00532 -3.05115 D46 0.00135 0.00001 0.00154 0.00151 0.00307 0.00441 D47 -0.38241 0.00001 -0.01399 -0.02554 -0.03953 -0.42194 D48 2.76980 0.00001 -0.01502 -0.02051 -0.03552 2.73427 D49 2.84169 -0.00011 -0.01502 -0.02224 -0.03726 2.80444 D50 -0.28928 -0.00010 -0.01604 -0.01721 -0.03325 -0.32253 D51 3.13042 0.00003 -0.00018 0.00435 0.00416 3.13458 D52 -0.03412 0.00005 0.00191 0.00318 0.00508 -0.02904 D53 -0.02201 0.00003 0.00087 -0.00079 0.00008 -0.02193 D54 3.09664 0.00005 0.00295 -0.00195 0.00100 3.09764 D55 -3.12429 -0.00003 0.00165 -0.00374 -0.00210 -3.12639 D56 0.00786 -0.00001 0.00135 -0.00307 -0.00172 0.00614 D57 0.02707 -0.00001 0.00073 0.00090 0.00163 0.02870 D58 -3.12396 0.00000 0.00043 0.00158 0.00201 -3.12195 D59 0.00411 -0.00003 -0.00226 0.00109 -0.00116 0.00294 D60 3.13762 -0.00002 -0.00007 -0.00145 -0.00152 3.13609 D61 -3.11436 -0.00005 -0.00431 0.00227 -0.00205 -3.11641 D62 0.01915 -0.00004 -0.00213 -0.00028 -0.00241 0.01674 D63 0.00963 0.00000 0.00201 -0.00148 0.00053 0.01016 D64 3.13886 0.00004 0.00269 -0.00051 0.00218 3.14104 D65 -3.12383 -0.00001 -0.00019 0.00108 0.00089 -3.12294 D66 0.00541 0.00004 0.00049 0.00205 0.00254 0.00794 D67 -0.00481 0.00002 -0.00039 0.00157 0.00117 -0.00364 D68 3.13016 0.00001 -0.00151 0.00191 0.00041 3.13057 D69 -3.13406 -0.00002 -0.00107 0.00059 -0.00048 -3.13453 D70 0.00092 -0.00003 -0.00219 0.00094 -0.00124 -0.00033 D71 -0.01383 -0.00001 -0.00096 -0.00129 -0.00226 -0.01609 D72 3.13725 -0.00003 -0.00066 -0.00197 -0.00263 3.13461 D73 3.13435 0.00000 0.00015 -0.00164 -0.00149 3.13286 D74 0.00224 -0.00002 0.00045 -0.00231 -0.00186 0.00038 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.207893 0.001800 NO RMS Displacement 0.042100 0.001200 NO Predicted change in Energy=-2.592714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084198 -0.115546 -0.080629 2 8 0 0.108977 -0.354781 1.319509 3 6 0 1.404286 -0.166417 1.713271 4 6 0 2.134426 0.353022 0.650064 5 8 0 1.324320 0.496720 -0.431874 6 6 0 3.463685 0.668453 0.766478 7 6 0 4.053079 0.447602 2.014818 8 6 0 3.328990 -0.069649 3.081347 9 6 0 1.967016 -0.393518 2.935510 10 1 0 1.415650 -0.803293 3.768561 11 6 0 3.955249 -0.347640 4.409256 12 8 0 3.364829 -1.027897 5.224395 13 6 0 5.273387 0.278478 4.674864 14 6 0 6.336209 -0.198318 5.337982 15 6 0 6.640667 -1.475818 5.993195 16 6 0 5.698316 -2.381331 6.489767 17 6 0 6.112946 -3.563684 7.083020 18 6 0 7.461871 -3.866875 7.197443 19 6 0 8.408645 -2.969823 6.722847 20 6 0 7.998798 -1.785589 6.137159 21 1 0 8.739875 -1.084312 5.773479 22 1 0 9.463520 -3.189784 6.815268 23 1 0 7.775141 -4.791939 7.662516 24 1 0 5.371294 -4.251236 7.466778 25 1 0 4.649790 -2.142408 6.425461 26 1 0 7.190598 0.473206 5.341327 27 1 0 5.396227 1.256995 4.227308 28 1 0 5.105563 0.661093 2.133756 29 1 0 4.021751 1.066627 -0.067585 30 1 0 -0.011050 -1.064905 -0.612993 31 1 0 -0.732014 0.561816 -0.321539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420645 0.000000 3 C 2.227846 1.366878 0.000000 4 C 2.226410 2.247573 1.390443 0.000000 5 O 1.426936 2.295529 2.246730 1.359231 0.000000 6 C 3.571159 3.550622 2.415481 1.371123 2.458134 7 C 4.523279 4.084509 2.735700 2.356424 3.665357 8 C 4.530880 3.681557 2.363362 2.741674 4.084385 9 C 3.566421 2.462777 1.364590 2.410106 3.541872 10 H 4.130619 2.811834 2.151733 3.402753 4.397957 11 C 5.932787 4.933599 3.715991 4.235310 5.574161 12 O 6.303824 5.128527 4.112647 4.934100 6.203347 13 C 7.049656 6.191168 4.892740 5.104670 6.459221 14 C 8.273804 7.412896 6.120736 6.319457 7.674200 15 C 9.040407 8.109442 6.888539 7.224952 8.569479 16 C 8.934327 7.879034 6.794074 7.367505 8.678947 17 C 9.977641 8.919796 7.908673 8.517755 9.792418 18 C 11.021472 10.047386 8.970165 9.437022 10.719933 19 C 11.123425 10.242997 9.056267 9.342688 10.648691 20 C 10.202491 9.354477 8.104326 8.311001 9.638973 21 H 10.494276 9.739736 8.434375 8.482174 9.797781 22 H 12.040598 11.213745 10.006116 10.211603 11.504692 23 H 11.873312 10.894594 9.867966 10.366425 11.623345 24 H 10.100527 8.981272 8.094797 8.839915 10.065276 25 H 8.202561 7.062956 6.053311 6.775651 8.065159 26 H 8.957965 8.185959 6.859541 6.898353 8.230651 27 H 6.975660 6.245649 4.927684 4.924753 6.234294 28 H 5.542632 5.163416 3.815891 3.335252 4.572447 29 H 4.111207 4.387964 3.397494 2.141553 2.780941 30 H 1.092596 2.062339 2.867396 2.865116 2.062689 31 H 1.087686 2.059236 3.038841 3.033823 2.060321 6 7 8 9 10 6 C 0.000000 7 C 1.398040 0.000000 8 C 2.433425 1.389006 0.000000 9 C 2.841214 2.430394 1.407528 0.000000 10 H 3.920840 3.405347 2.161335 1.079766 0.000000 11 C 3.813648 2.524938 1.494263 2.475299 2.658510 12 O 4.770786 3.598912 2.347803 2.755960 2.443195 13 C 4.324648 2.931484 2.537946 3.795922 4.107768 14 C 5.468212 4.083297 3.761957 4.989972 5.200094 15 C 6.481488 5.120805 4.628539 5.688921 5.718575 16 C 6.859358 5.543900 4.751305 5.523291 5.313793 17 C 8.051601 6.783815 5.997673 6.666373 6.377303 18 C 8.826778 7.556069 6.960020 7.773141 7.596023 19 C 8.553831 7.267413 6.890169 7.904167 7.894533 20 C 7.445388 6.127768 5.838625 6.969277 7.064914 21 H 7.482007 6.200028 6.128196 7.375831 7.598878 22 H 9.352640 8.096157 7.830061 8.892086 8.930060 23 H 9.795911 8.555876 7.940742 8.684757 8.456672 24 H 8.528560 7.317147 6.394426 6.855909 6.419676 25 H 6.428987 5.149562 4.150174 4.736629 4.394544 26 H 5.904002 4.572782 4.507129 5.815924 6.119891 27 H 4.007299 2.711876 2.710475 4.019008 4.505578 28 H 2.136649 1.080484 2.141990 3.406683 4.293305 29 H 1.079648 2.172688 3.418598 3.920782 5.000438 30 H 4.120831 5.070524 5.078834 4.117691 4.615401 31 H 4.335786 5.326230 5.335741 4.336564 4.817146 11 12 13 14 15 11 C 0.000000 12 O 1.214824 0.000000 13 C 1.483260 2.377224 0.000000 14 C 2.560038 3.087102 1.340392 0.000000 15 C 3.315587 3.394525 2.585538 1.467653 0.000000 16 C 3.391564 2.979616 3.247925 2.549325 1.398056 17 C 4.706125 4.175746 4.611539 3.797458 2.413585 18 C 5.696964 5.360827 5.323234 4.264155 2.800311 19 C 5.662268 5.608611 4.957372 3.727477 2.426971 20 C 4.626407 4.783399 3.718407 2.433581 1.400430 21 H 5.029556 5.403313 3.883386 2.598510 2.146678 22 H 6.648889 6.663232 5.845287 4.572889 3.403231 23 H 6.702766 6.289936 6.394839 5.345590 3.882051 24 H 5.156713 4.409546 5.321906 4.678565 3.389056 25 H 2.787232 2.082263 3.051910 2.793940 2.143545 26 H 3.465548 4.111385 2.039065 1.086709 2.127451 27 H 2.164342 3.215819 1.083001 2.057936 3.483570 28 H 2.742017 3.928726 2.575225 3.538381 4.670996 29 H 4.695389 5.729191 4.967755 6.014728 7.075012 30 H 6.439641 6.743369 7.595484 8.743727 9.383811 31 H 6.721456 7.075923 7.817235 9.086680 9.918883 16 17 18 19 20 16 C 0.000000 17 C 1.386300 0.000000 18 C 2.412006 1.387305 0.000000 19 C 2.783259 2.398464 1.387921 0.000000 20 C 2.402386 2.759115 2.396715 1.383262 0.000000 21 H 3.383253 3.842257 3.376925 2.136859 1.083165 22 H 3.864752 3.381987 2.147350 1.081520 2.139393 23 H 3.391102 2.146466 1.081746 2.145789 3.378590 24 H 2.134957 1.081687 2.142612 3.379490 3.840714 25 H 1.077323 2.143183 3.387852 3.860316 3.380280 26 H 3.419678 4.526733 4.728113 3.904700 2.527586 27 H 4.295043 5.648693 6.272371 5.759199 4.436015 28 H 5.346263 6.584738 7.189966 6.719647 5.512196 29 H 7.595929 8.771775 9.431569 9.035913 7.902587 30 H 9.207553 10.147701 11.166848 11.328483 10.499600 31 H 9.818612 10.894986 11.970303 12.068450 11.110903 21 22 23 24 25 21 H 0.000000 22 H 2.458047 0.000000 23 H 4.271495 2.476965 0.000000 24 H 4.923821 4.277553 2.471670 0.000000 25 H 4.274744 4.941755 4.279969 2.460094 0.000000 26 H 2.238945 4.555894 5.783715 5.490697 3.804272 27 H 4.364899 6.558525 7.351836 6.390258 4.116429 28 H 5.431597 7.465761 8.211540 7.255529 5.146462 29 H 7.810586 9.752104 10.400249 9.320276 7.269937 30 H 10.833563 12.225450 11.958244 10.217878 8.510245 31 H 11.383130 12.998362 12.836647 11.003350 9.044261 26 27 28 29 30 26 H 0.000000 27 H 2.252805 0.000000 28 H 3.830298 2.196029 0.000000 29 H 6.296830 4.513483 2.486968 0.000000 30 H 9.470134 7.619604 6.058335 4.593950 0.000000 31 H 9.738772 7.663590 6.333690 4.787234 1.803041 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.484947 -0.783281 -0.603510 2 8 0 -4.448849 -1.462449 0.091805 3 6 0 -3.370942 -0.622002 0.080791 4 6 0 -3.758092 0.611416 -0.431191 5 8 0 -5.076862 0.575259 -0.758371 6 6 0 -2.883618 1.662427 -0.534390 7 6 0 -1.576929 1.436097 -0.091838 8 6 0 -1.184140 0.206842 0.421959 9 6 0 -2.097886 -0.860089 0.510617 10 1 0 -1.779797 -1.814220 0.903487 11 6 0 0.218481 -0.061269 0.861950 12 8 0 0.580640 -1.203667 1.060861 13 6 0 1.091734 1.117896 1.078880 14 6 0 2.398356 1.280669 0.828090 15 6 0 3.434696 0.433525 0.226135 16 6 0 3.413962 -0.963273 0.170577 17 6 0 4.453351 -1.652282 -0.435034 18 6 0 5.528089 -0.973317 -0.990517 19 6 0 5.569224 0.412614 -0.928655 20 6 0 4.537587 1.103080 -0.318413 21 1 0 4.575330 2.184306 -0.265746 22 1 0 6.406450 0.953122 -1.348881 23 1 0 6.334448 -1.520284 -1.460396 24 1 0 4.424616 -2.733168 -0.465105 25 1 0 2.594229 -1.498624 0.620091 26 1 0 2.769324 2.276722 1.054360 27 1 0 0.573537 1.986524 1.465982 28 1 0 -0.855397 2.235186 -0.182915 29 1 0 -3.194363 2.614246 -0.938271 30 1 0 -5.619625 -1.232477 -1.590348 31 1 0 -6.401750 -0.818802 -0.019326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250903 0.1432988 0.1360745 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1256.9484814789 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003321 -0.000241 0.000355 Ang= -0.38 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523837174 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0056 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 0.000694616 0.000142374 0.000255408 2 8 0.000189337 0.000277512 -0.000149437 3 6 -0.000570292 -0.000086238 -0.000111290 4 6 -0.000179021 0.000004550 -0.000193707 5 8 -0.000392292 -0.000073183 0.000238644 6 6 0.000294149 0.000021708 0.000124124 7 6 0.000065926 -0.000000915 -0.000381974 8 6 -0.000613456 0.000004191 -0.000096618 9 6 0.000637373 -0.000007971 0.000136212 10 1 -0.000096394 -0.000006558 -0.000048284 11 6 -0.001033853 -0.001209916 0.000690842 12 8 0.000784907 0.000745969 -0.000662746 13 6 0.001144897 -0.000156367 0.000522711 14 6 -0.000395228 0.000827099 -0.000482839 15 6 0.000205926 -0.000531007 0.000008891 16 6 0.000013048 0.000358338 -0.000093692 17 6 -0.000195331 -0.000162562 0.000097005 18 6 0.000052247 -0.000011980 -0.000051573 19 6 0.000086668 -0.000019549 0.000059837 20 6 -0.000054791 0.000061304 -0.000020228 21 1 -0.000027132 -0.000032183 0.000000741 22 1 -0.000027628 -0.000047594 -0.000015538 23 1 -0.000005923 0.000024441 0.000011714 24 1 0.000025680 0.000047095 -0.000012295 25 1 -0.000117158 0.000012947 0.000016745 26 1 -0.000011088 -0.000089114 0.000086068 27 1 -0.000274996 0.000117355 0.000065623 28 1 -0.000037713 0.000014824 0.000152357 29 1 -0.000089335 -0.000046958 -0.000039108 30 1 -0.000053527 -0.000075035 -0.000112493 31 1 -0.000019616 -0.000102578 0.000004901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209916 RMS 0.000335585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243633 RMS 0.000209720 Search for a local minimum. Step number 10 out of a maximum of 170 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 5 6 7 8 9 10 DE= -6.26D-05 DEPred=-2.59D-05 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 8.9870D-01 2.9622D-01 Trust test= 2.41D+00 RLast= 9.87D-02 DXMaxT set to 5.34D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00830 0.01083 0.01364 0.01725 Eigenvalues --- 0.01766 0.01948 0.02004 0.02020 0.02038 Eigenvalues --- 0.02082 0.02085 0.02101 0.02133 0.02146 Eigenvalues --- 0.02154 0.02158 0.02165 0.02174 0.02183 Eigenvalues --- 0.02201 0.02232 0.02246 0.02311 0.02838 Eigenvalues --- 0.05173 0.07626 0.10081 0.11672 0.11958 Eigenvalues --- 0.15659 0.15988 0.15994 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16035 0.16123 0.16412 Eigenvalues --- 0.21660 0.21999 0.22019 0.22468 0.23382 Eigenvalues --- 0.23443 0.23779 0.24310 0.24488 0.24836 Eigenvalues --- 0.24914 0.25246 0.30894 0.33415 0.34150 Eigenvalues --- 0.34709 0.34978 0.35097 0.35122 0.35243 Eigenvalues --- 0.35264 0.35270 0.35297 0.35360 0.35452 Eigenvalues --- 0.35471 0.35950 0.37631 0.38909 0.39646 Eigenvalues --- 0.41056 0.41281 0.41707 0.42633 0.44332 Eigenvalues --- 0.45039 0.45840 0.46037 0.46467 0.46901 Eigenvalues --- 0.47064 0.47708 0.48311 0.50813 0.52150 Eigenvalues --- 0.82357 1.01245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.05517252D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22664 0.25396 -0.73961 0.38889 -0.12988 Iteration 1 RMS(Cart)= 0.05299397 RMS(Int)= 0.00083801 Iteration 2 RMS(Cart)= 0.00162208 RMS(Int)= 0.00003132 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00003131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68463 -0.00024 0.00114 -0.00054 0.00058 2.68521 R2 2.69652 -0.00048 0.00099 -0.00111 -0.00014 2.69637 R3 2.06471 0.00013 -0.00095 0.00029 -0.00066 2.06405 R4 2.05543 -0.00005 0.00000 0.00014 0.00014 2.05557 R5 2.58302 -0.00035 0.00008 -0.00090 -0.00082 2.58221 R6 2.62756 0.00005 -0.00135 0.00022 -0.00112 2.62644 R7 2.57870 0.00016 0.00054 0.00011 0.00065 2.57935 R8 2.56857 -0.00019 0.00032 -0.00065 -0.00032 2.56825 R9 2.59105 0.00012 0.00019 0.00032 0.00050 2.59155 R10 2.64191 -0.00011 -0.00053 -0.00021 -0.00074 2.64117 R11 2.04024 -0.00003 -0.00010 -0.00006 -0.00017 2.04007 R12 2.62484 0.00017 0.00056 -0.00002 0.00056 2.62540 R13 2.04182 -0.00002 0.00001 0.00012 0.00012 2.04194 R14 2.65984 -0.00034 -0.00045 -0.00074 -0.00118 2.65866 R15 2.82375 0.00028 -0.00094 0.00044 -0.00049 2.82326 R16 2.04046 0.00001 -0.00017 0.00011 -0.00005 2.04041 R17 2.29569 -0.00124 0.00078 -0.00147 -0.00069 2.29499 R18 2.80295 0.00058 -0.00102 0.00215 0.00113 2.80409 R19 2.53297 -0.00071 -0.00032 -0.00084 -0.00116 2.53181 R20 2.04658 0.00005 0.00002 0.00022 0.00024 2.04681 R21 2.77346 0.00025 -0.00067 0.00151 0.00084 2.77430 R22 2.05358 -0.00006 -0.00005 -0.00011 -0.00016 2.05343 R23 2.64194 -0.00011 -0.00056 -0.00027 -0.00083 2.64111 R24 2.64643 -0.00006 0.00010 -0.00032 -0.00021 2.64622 R25 2.61973 0.00005 0.00024 0.00040 0.00064 2.62037 R26 2.03585 0.00012 0.00016 -0.00010 0.00006 2.03591 R27 2.62163 0.00009 -0.00032 -0.00018 -0.00050 2.62113 R28 2.04409 -0.00005 -0.00012 -0.00013 -0.00025 2.04384 R29 2.62279 0.00007 0.00023 0.00016 0.00039 2.62318 R30 2.04420 -0.00002 -0.00007 -0.00001 -0.00008 2.04413 R31 2.61399 0.00011 -0.00023 0.00010 -0.00013 2.61385 R32 2.04378 -0.00002 0.00002 -0.00011 -0.00010 2.04368 R33 2.04689 -0.00004 -0.00010 -0.00005 -0.00015 2.04674 A1 1.87517 0.00015 0.00087 0.00024 0.00092 1.87609 A2 1.91284 0.00005 -0.00080 0.00103 0.00028 1.91312 A3 1.91373 -0.00010 -0.00043 -0.00056 -0.00094 1.91279 A4 1.90567 0.00000 0.00000 0.00051 0.00056 1.90623 A5 1.90756 -0.00001 -0.00088 0.00016 -0.00067 1.90689 A6 1.94741 -0.00007 0.00122 -0.00132 -0.00010 1.94731 A7 1.85171 -0.00004 0.00101 0.00067 0.00148 1.85319 A8 1.90585 -0.00005 0.00090 -0.00009 0.00073 1.90658 A9 2.24705 0.00012 -0.00098 0.00040 -0.00051 2.24654 A10 2.13000 -0.00006 0.00009 -0.00027 -0.00017 2.12983 A11 1.91260 -0.00003 0.00088 -0.00017 0.00064 1.91323 A12 2.12952 0.00002 0.00034 0.00013 0.00047 2.12999 A13 2.24090 0.00002 -0.00120 0.00006 -0.00108 2.23982 A14 1.85113 -0.00005 0.00094 0.00070 0.00144 1.85257 A15 2.03553 -0.00006 -0.00012 -0.00019 -0.00033 2.03520 A16 2.11808 -0.00007 -0.00028 -0.00045 -0.00071 2.11736 A17 2.12958 0.00013 0.00040 0.00064 0.00104 2.13062 A18 2.12313 0.00003 -0.00016 -0.00005 -0.00021 2.12292 A19 2.06888 0.00013 0.00081 0.00096 0.00176 2.07064 A20 2.09076 -0.00016 -0.00066 -0.00085 -0.00151 2.08925 A21 2.10663 0.00004 0.00012 0.00034 0.00047 2.10709 A22 2.13312 -0.00017 -0.00204 -0.00079 -0.00282 2.13029 A23 2.04296 0.00013 0.00191 0.00044 0.00235 2.04531 A24 2.04153 0.00003 -0.00027 0.00004 -0.00025 2.04129 A25 2.14553 -0.00013 0.00037 -0.00072 -0.00034 2.14519 A26 2.09612 0.00009 -0.00010 0.00068 0.00059 2.09671 A27 2.09068 0.00024 0.00047 0.00055 0.00103 2.09171 A28 2.04099 0.00010 -0.00018 -0.00086 -0.00102 2.03996 A29 2.15092 -0.00034 -0.00038 0.00045 0.00007 2.15099 A30 2.26931 -0.00059 -0.00272 -0.00040 -0.00314 2.26617 A31 1.99127 0.00006 0.00149 -0.00153 -0.00007 1.99120 A32 2.02184 0.00053 0.00104 0.00181 0.00282 2.02466 A33 2.33918 -0.00106 -0.00466 -0.00217 -0.00683 2.33235 A34 1.98790 0.00062 0.00145 0.00173 0.00317 1.99107 A35 1.95348 0.00044 0.00312 0.00036 0.00348 1.95695 A36 2.19262 -0.00071 -0.00241 -0.00119 -0.00362 2.18900 A37 2.02596 0.00057 0.00156 0.00082 0.00236 2.02833 A38 2.06451 0.00014 0.00083 0.00030 0.00112 2.06564 A39 2.09764 0.00002 -0.00027 0.00007 -0.00020 2.09744 A40 2.08424 0.00001 -0.00159 0.00017 -0.00142 2.08283 A41 2.10109 -0.00003 0.00189 -0.00026 0.00162 2.10272 A42 2.10890 -0.00010 -0.00029 -0.00035 -0.00065 2.10825 A43 2.08159 0.00004 0.00030 0.00009 0.00039 2.08198 A44 2.09266 0.00007 0.00000 0.00025 0.00025 2.09292 A45 2.08728 0.00005 0.00033 0.00016 0.00048 2.08776 A46 2.09895 -0.00003 -0.00004 0.00001 -0.00003 2.09892 A47 2.09691 -0.00003 -0.00028 -0.00018 -0.00046 2.09645 A48 2.08978 -0.00001 0.00010 0.00008 0.00018 2.08996 A49 2.09980 -0.00004 -0.00044 -0.00039 -0.00083 2.09897 A50 2.09358 0.00004 0.00033 0.00032 0.00065 2.09423 A51 2.11793 -0.00010 -0.00075 -0.00031 -0.00105 2.11687 A52 2.07806 0.00005 0.00005 0.00007 0.00012 2.07818 A53 2.08717 0.00005 0.00069 0.00023 0.00092 2.08809 D1 -0.21830 -0.00010 0.01575 0.00523 0.02099 -0.19731 D2 1.85032 0.00001 0.01582 0.00655 0.02234 1.87266 D3 -2.28967 -0.00011 0.01654 0.00522 0.02178 -2.26789 D4 0.21533 0.00010 -0.01590 -0.00487 -0.02077 0.19455 D5 -1.85791 -0.00004 -0.01545 -0.00652 -0.02194 -1.87985 D6 2.29067 0.00005 -0.01640 -0.00532 -0.02174 2.26892 D7 0.13973 0.00003 -0.00965 -0.00365 -0.01333 0.12640 D8 -3.02721 0.00005 -0.00915 -0.00183 -0.01099 -3.03820 D9 -0.00523 0.00001 -0.00022 0.00062 0.00040 -0.00483 D10 3.11796 0.00001 0.00063 0.00134 0.00198 3.11994 D11 -3.12350 -0.00001 -0.00066 -0.00107 -0.00175 -3.12524 D12 -0.00031 0.00000 0.00019 -0.00035 -0.00016 -0.00048 D13 -3.10652 0.00001 -0.00059 -0.00075 -0.00134 -3.10786 D14 0.03668 -0.00001 0.00026 -0.00152 -0.00126 0.03541 D15 0.00683 0.00003 -0.00002 0.00129 0.00127 0.00810 D16 -3.13316 0.00000 0.00083 0.00052 0.00135 -3.13180 D17 -0.13098 -0.00006 0.00994 0.00265 0.01262 -0.11836 D18 3.03053 -0.00006 0.00899 0.00187 0.01088 3.04142 D19 -0.00507 -0.00002 -0.00053 -0.00041 -0.00094 -0.00600 D20 3.13614 -0.00001 -0.00073 -0.00010 -0.00082 3.13531 D21 3.11440 -0.00001 0.00053 0.00046 0.00099 3.11539 D22 -0.02759 -0.00001 0.00033 0.00077 0.00110 -0.02648 D23 0.00380 0.00001 0.00073 0.00017 0.00090 0.00469 D24 3.11401 0.00004 0.00059 0.00206 0.00266 3.11668 D25 -3.13740 0.00000 0.00093 -0.00015 0.00078 -3.13662 D26 -0.02718 0.00003 0.00079 0.00175 0.00255 -0.02464 D27 0.00274 0.00002 -0.00059 0.00081 0.00022 0.00296 D28 3.11015 0.00000 -0.00059 0.00046 -0.00013 3.11002 D29 -3.10709 -0.00001 -0.00048 -0.00114 -0.00162 -3.10871 D30 0.00032 -0.00003 -0.00048 -0.00149 -0.00197 -0.00165 D31 -0.00796 -0.00004 0.00022 -0.00151 -0.00129 -0.00925 D32 3.13207 -0.00001 -0.00061 -0.00076 -0.00137 3.13070 D33 -3.11707 -0.00002 0.00028 -0.00116 -0.00087 -3.11794 D34 0.02296 0.00001 -0.00054 -0.00040 -0.00094 0.02201 D35 -2.89616 0.00000 0.00635 -0.00224 0.00412 -2.89204 D36 0.28157 0.00001 0.00805 -0.00635 0.00171 0.28327 D37 0.21242 -0.00002 0.00633 -0.00258 0.00375 0.21618 D38 -2.89304 0.00000 0.00803 -0.00668 0.00134 -2.89170 D39 -2.49964 -0.00001 0.01136 0.01662 0.02797 -2.47166 D40 0.59770 0.00004 0.00488 0.01297 0.01785 0.61555 D41 0.67945 -0.00001 0.01310 0.01236 0.02545 0.70490 D42 -2.50639 0.00004 0.00662 0.00870 0.01533 -2.49107 D43 0.04556 -0.00013 -0.00567 -0.00515 -0.01083 0.03473 D44 3.10112 -0.00008 -0.00702 -0.00646 -0.01348 3.08764 D45 -3.05115 -0.00017 0.00090 -0.00138 -0.00048 -3.05162 D46 0.00441 -0.00012 -0.00045 -0.00268 -0.00313 0.00128 D47 -0.42194 -0.00008 -0.03753 -0.02980 -0.06733 -0.48927 D48 2.73427 -0.00004 -0.03446 -0.02420 -0.05867 2.67561 D49 2.80444 -0.00014 -0.03615 -0.02857 -0.06471 2.73972 D50 -0.32253 -0.00011 -0.03308 -0.02297 -0.05605 -0.37859 D51 3.13458 0.00002 0.00254 0.00383 0.00635 3.14093 D52 -0.02904 0.00001 0.00408 0.00259 0.00665 -0.02239 D53 -0.02193 -0.00001 -0.00059 -0.00188 -0.00247 -0.02440 D54 3.09764 -0.00002 0.00095 -0.00312 -0.00217 3.09547 D55 -3.12639 -0.00002 -0.00044 -0.00262 -0.00310 -3.12949 D56 0.00614 -0.00003 -0.00077 -0.00347 -0.00427 0.00187 D57 0.02870 0.00002 0.00240 0.00256 0.00496 0.03366 D58 -3.12195 0.00001 0.00206 0.00171 0.00379 -3.11816 D59 0.00294 -0.00001 -0.00144 0.00041 -0.00104 0.00190 D60 3.13609 -0.00001 -0.00042 -0.00098 -0.00139 3.13470 D61 -3.11641 0.00000 -0.00295 0.00166 -0.00131 -3.11772 D62 0.01674 0.00000 -0.00192 0.00027 -0.00166 0.01508 D63 0.01016 0.00001 0.00169 0.00045 0.00215 0.01231 D64 3.14104 0.00000 0.00180 -0.00066 0.00115 -3.14099 D65 -3.12294 0.00002 0.00066 0.00184 0.00250 -3.12044 D66 0.00794 0.00000 0.00077 0.00074 0.00150 0.00945 D67 -0.00364 0.00000 0.00010 0.00021 0.00031 -0.00332 D68 3.13057 0.00001 -0.00103 0.00063 -0.00040 3.13017 D69 -3.13453 0.00001 -0.00001 0.00131 0.00131 -3.13323 D70 -0.00033 0.00002 -0.00114 0.00174 0.00060 0.00027 D71 -0.01609 -0.00001 -0.00216 -0.00174 -0.00391 -0.01999 D72 3.13461 0.00000 -0.00182 -0.00089 -0.00272 3.13189 D73 3.13286 -0.00002 -0.00103 -0.00216 -0.00319 3.12967 D74 0.00038 -0.00001 -0.00070 -0.00131 -0.00201 -0.00163 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.287517 0.001800 NO RMS Displacement 0.053244 0.001200 NO Predicted change in Energy=-2.751597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117181 -0.137173 -0.099460 2 8 0 0.132176 -0.389577 1.298815 3 6 0 1.419889 -0.186870 1.708542 4 6 0 2.158795 0.337054 0.654404 5 8 0 1.362673 0.470638 -0.438937 6 6 0 3.483973 0.664313 0.786734 7 6 0 4.058916 0.451560 2.042759 8 6 0 3.325450 -0.070416 3.100931 9 6 0 1.969231 -0.407504 2.938415 10 1 0 1.410955 -0.821923 3.764503 11 6 0 3.940287 -0.338675 4.435868 12 8 0 3.351169 -1.025936 5.245509 13 6 0 5.248657 0.304013 4.713275 14 6 0 6.318319 -0.172699 5.364094 15 6 0 6.628399 -1.460867 5.996377 16 6 0 5.691050 -2.339966 6.545824 17 6 0 6.106011 -3.533186 7.117488 18 6 0 7.450381 -3.872408 7.156007 19 6 0 8.393319 -3.000567 6.629082 20 6 0 7.984005 -1.804623 6.067475 21 1 0 8.721942 -1.121588 5.664995 22 1 0 9.445124 -3.249813 6.663120 23 1 0 7.764435 -4.805747 7.603595 24 1 0 5.369038 -4.199906 7.544231 25 1 0 4.647722 -2.071433 6.538243 26 1 0 7.169251 0.503015 5.373182 27 1 0 5.357574 1.290323 4.279114 28 1 0 5.107279 0.676158 2.177207 29 1 0 4.048353 1.065251 -0.041623 30 1 0 0.017898 -1.080369 -0.641242 31 1 0 -0.693211 0.548169 -0.337769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420952 0.000000 3 C 2.228988 1.366445 0.000000 4 C 2.227418 2.247319 1.389851 0.000000 5 O 1.426860 2.296492 2.246610 1.359062 0.000000 6 C 3.572535 3.550698 2.415509 1.371388 2.457578 7 C 4.524708 4.084146 2.735645 2.356077 3.664547 8 C 4.532102 3.680555 2.362937 2.740914 4.083613 9 C 3.568172 2.462394 1.364934 2.409774 3.541970 10 H 4.131941 2.811017 2.151824 3.402235 4.397948 11 C 5.935145 4.934107 3.716687 4.234359 5.573402 12 O 6.310093 5.132570 4.116310 4.935357 6.205383 13 C 7.049051 6.190153 4.891713 5.101252 6.455534 14 C 8.264733 7.405532 6.112110 6.304179 7.658165 15 C 9.017059 8.087996 6.865652 7.193508 8.536501 16 C 8.948749 7.888993 6.802789 7.372387 8.684540 17 C 9.974133 8.912124 7.900270 8.504747 9.779029 18 C 10.971308 9.999647 8.923279 9.380367 10.658584 19 C 11.043856 10.172291 8.986508 9.257742 10.556332 20 C 10.134022 9.294821 8.043945 8.235362 9.557837 21 H 10.403842 9.663512 8.357464 8.385020 9.692884 22 H 11.934469 11.121499 9.916344 10.102519 11.384507 23 H 11.815800 10.839935 9.815240 10.303536 11.554441 24 H 10.124911 8.997142 8.108977 8.852084 10.079480 25 H 8.265971 7.118316 6.107086 6.827528 8.120020 26 H 8.949377 8.180319 6.852787 6.884699 8.215724 27 H 6.976487 6.245721 4.929027 4.927416 6.236275 28 H 5.544889 5.163237 3.815929 3.335788 4.572584 29 H 4.111361 4.387453 3.397015 2.141297 2.779263 30 H 1.092247 2.062541 2.878438 2.875974 2.062758 31 H 1.087759 2.058892 3.031973 3.027030 2.059831 6 7 8 9 10 6 C 0.000000 7 C 1.397649 0.000000 8 C 2.433200 1.389301 0.000000 9 C 2.841297 2.430427 1.406901 0.000000 10 H 3.920894 3.405562 2.161107 1.079738 0.000000 11 C 3.811875 2.522997 1.494003 2.476321 2.661162 12 O 4.770247 3.597431 2.347956 2.759510 2.449374 13 C 4.319914 2.927270 2.537435 3.796186 4.110458 14 C 5.448517 4.065203 3.753617 4.985341 5.202154 15 C 6.445478 5.088293 4.607216 5.671733 5.710625 16 C 6.860321 5.543832 4.755440 5.531704 5.325356 17 C 8.035703 6.769171 5.987907 6.659391 6.374717 18 C 8.768231 7.506267 6.921982 7.735415 7.568516 19 C 8.465581 7.192954 6.834979 7.849453 7.855299 20 C 7.364249 6.057642 5.788782 6.922461 7.033802 21 H 7.377208 6.110581 6.066425 7.317326 7.559908 22 H 9.240543 8.003696 7.761970 8.822762 8.879443 23 H 9.732087 8.502532 7.899489 8.642502 8.424737 24 H 8.536854 7.322483 6.400927 6.866917 6.431450 25 H 6.474448 5.188600 4.191371 4.785576 4.442024 26 H 5.885813 4.557253 4.501861 5.813549 6.123829 27 H 4.012354 2.718698 2.714637 4.020070 4.505797 28 H 2.137447 1.080549 2.141390 3.406040 4.292618 29 H 1.079561 2.172873 3.418768 3.920763 5.000389 30 H 4.134817 5.087287 5.095465 4.132117 4.627957 31 H 4.327454 5.315915 5.325123 4.328428 4.809708 11 12 13 14 15 11 C 0.000000 12 O 1.214457 0.000000 13 C 1.483858 2.377498 0.000000 14 C 2.558161 3.089669 1.339775 0.000000 15 C 3.304611 3.390163 2.581636 1.468097 0.000000 16 C 3.394444 2.982035 3.247241 2.546958 1.397616 17 C 4.699611 4.168904 4.608621 3.796357 2.413355 18 C 5.675137 5.343776 5.315733 4.263843 2.799272 19 C 5.632526 5.588982 4.947673 3.728626 2.426094 20 C 4.600304 4.769187 3.709762 2.435658 1.400318 21 H 4.998793 5.387979 3.873218 2.601602 2.146590 22 H 6.613517 6.640146 5.834545 4.575260 3.402765 23 H 6.679321 6.270921 6.386919 5.345254 3.880972 24 H 5.158717 4.407948 5.321099 4.676807 3.388831 25 H 2.814764 2.108383 3.055222 2.788317 2.142310 26 H 3.466007 4.114819 2.040529 1.086627 2.130194 27 H 2.164926 3.213197 1.083127 2.059283 3.483251 28 H 2.737391 3.923713 2.567123 3.513322 4.633222 29 H 4.693678 5.728254 4.962788 5.992249 7.035293 30 H 6.458506 6.765168 7.612372 8.751185 9.375580 31 H 6.711438 7.071620 7.802464 9.066005 9.887548 16 17 18 19 20 16 C 0.000000 17 C 1.386639 0.000000 18 C 2.411628 1.387042 0.000000 19 C 2.783089 2.398750 1.388125 0.000000 20 C 2.402717 2.759948 2.396954 1.383192 0.000000 21 H 3.383284 3.842998 3.377425 2.137293 1.083088 22 H 3.864538 3.381778 2.146989 1.081470 2.139681 23 H 3.390853 2.146178 1.081705 2.145658 3.378553 24 H 2.135389 1.081553 2.142419 3.379673 3.841385 25 H 1.077358 2.144493 3.388220 3.860186 3.379881 26 H 3.412141 4.523715 4.733057 3.917999 2.543828 27 H 4.292805 5.646482 6.269780 5.757589 4.435658 28 H 5.340656 6.566766 7.139190 6.643460 5.437280 29 H 7.595289 8.753996 9.368038 8.939122 7.813233 30 H 9.242573 10.162643 11.128089 11.255774 10.439842 31 H 9.822625 10.884288 11.917057 11.987308 11.038879 21 22 23 24 25 21 H 0.000000 22 H 2.459388 0.000000 23 H 4.271770 2.475912 0.000000 24 H 4.924382 4.277091 2.471536 0.000000 25 H 4.273645 4.941583 4.280811 2.462256 0.000000 26 H 2.266129 4.574633 5.788950 5.483766 3.787250 27 H 4.365427 6.557773 7.348960 6.387780 4.112050 28 H 5.335011 7.372488 8.158275 7.255996 5.174852 29 H 7.693515 9.628006 10.330887 9.327983 7.313868 30 H 10.748521 12.121584 11.910693 10.264901 8.600145 31 H 11.290100 12.892748 12.777380 11.019120 9.092163 26 27 28 29 30 26 H 0.000000 27 H 2.258099 0.000000 28 H 3.807357 2.204055 0.000000 29 H 6.275048 4.520341 2.489161 0.000000 30 H 9.477460 7.638208 6.077075 4.605193 0.000000 31 H 9.717783 7.647117 6.323540 4.778860 1.802751 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.472171 -0.765427 -0.632349 2 8 0 -4.437588 -1.463829 0.046604 3 6 0 -3.359045 -0.624989 0.062896 4 6 0 -3.737865 0.617694 -0.430988 5 8 0 -5.052712 0.591030 -0.773793 6 6 0 -2.860081 1.668579 -0.507424 7 6 0 -1.559027 1.431647 -0.055160 8 6 0 -1.174421 0.192272 0.441010 9 6 0 -2.090473 -0.873859 0.500881 10 1 0 -1.778530 -1.835945 0.878924 11 6 0 0.223683 -0.083004 0.889982 12 8 0 0.586582 -1.228057 1.069048 13 6 0 1.092893 1.093899 1.137382 14 6 0 2.394964 1.269588 0.875197 15 6 0 3.421987 0.434987 0.239608 16 6 0 3.433498 -0.962473 0.222247 17 6 0 4.460852 -1.643160 -0.413345 18 6 0 5.490043 -0.953731 -1.037314 19 6 0 5.499745 0.434146 -1.012930 20 6 0 4.482165 1.116378 -0.370817 21 1 0 4.496237 2.199069 -0.345071 22 1 0 6.302707 0.981973 -1.486970 23 1 0 6.286883 -1.493496 -1.531061 24 1 0 4.458926 -2.724710 -0.412502 25 1 0 2.648300 -1.503085 0.724146 26 1 0 2.765947 2.261902 1.116945 27 1 0 0.572308 1.948680 1.551516 28 1 0 -0.834022 2.230068 -0.122078 29 1 0 -3.165386 2.627389 -0.898480 30 1 0 -5.619870 -1.201251 -1.622928 31 1 0 -6.384250 -0.799039 -0.040569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002609 0.1443580 0.1373436 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1257.8938739541 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005731 -0.000408 -0.000298 Ang= -0.66 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523854030 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0056 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 0.000589213 0.000264252 0.000340601 2 8 0.000103781 0.000254947 -0.000260601 3 6 -0.000493763 -0.000244130 0.000312962 4 6 0.000199995 0.000166027 -0.000438885 5 8 -0.000425004 -0.000096980 0.000224899 6 6 0.000052331 -0.000005987 0.000041287 7 6 -0.000003172 0.000005368 -0.000070168 8 6 -0.000011334 0.000182033 -0.000333180 9 6 0.000331374 -0.000061533 0.000050735 10 1 -0.000098677 -0.000000233 -0.000010445 11 6 -0.001010534 -0.001392373 0.000798297 12 8 0.000774342 0.000575136 -0.000351040 13 6 0.001064730 0.000021495 0.000402095 14 6 -0.000450061 0.000742667 -0.000539527 15 6 0.000143096 -0.000518196 0.000209512 16 6 0.000044679 0.000608531 -0.000170384 17 6 -0.000309047 -0.000057755 0.000127000 18 6 0.000169323 -0.000071489 -0.000116143 19 6 0.000006409 -0.000089977 0.000061391 20 6 -0.000008550 0.000048444 -0.000069964 21 1 0.000004542 -0.000017652 -0.000025930 22 1 0.000045214 0.000007526 0.000003585 23 1 -0.000018596 0.000001818 0.000051041 24 1 -0.000021942 -0.000003314 -0.000023392 25 1 -0.000283520 -0.000104465 -0.000171778 26 1 0.000042515 -0.000035550 0.000102138 27 1 -0.000189467 0.000114103 0.000116391 28 1 -0.000036888 -0.000008758 -0.000022579 29 1 -0.000018339 -0.000004657 -0.000033615 30 1 -0.000053427 -0.000166508 -0.000091974 31 1 -0.000139223 -0.000112792 -0.000112330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392373 RMS 0.000328848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920974 RMS 0.000315702 Search for a local minimum. Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.69D-05 DEPred=-2.75D-05 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.9870D-01 4.3923D-01 Trust test= 6.13D-01 RLast= 1.46D-01 DXMaxT set to 5.34D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00197 0.00733 0.01070 0.01333 0.01734 Eigenvalues --- 0.01764 0.01944 0.02007 0.02029 0.02038 Eigenvalues --- 0.02079 0.02087 0.02128 0.02137 0.02142 Eigenvalues --- 0.02154 0.02157 0.02166 0.02175 0.02198 Eigenvalues --- 0.02211 0.02245 0.02257 0.02322 0.02880 Eigenvalues --- 0.05113 0.07628 0.10004 0.11671 0.11957 Eigenvalues --- 0.15259 0.15987 0.15995 0.15999 0.16002 Eigenvalues --- 0.16003 0.16004 0.16020 0.16104 0.16286 Eigenvalues --- 0.21187 0.21998 0.22010 0.22478 0.23083 Eigenvalues --- 0.23432 0.23711 0.24286 0.24499 0.24805 Eigenvalues --- 0.24926 0.25212 0.29570 0.33385 0.34145 Eigenvalues --- 0.34690 0.34970 0.35094 0.35104 0.35201 Eigenvalues --- 0.35264 0.35274 0.35288 0.35329 0.35437 Eigenvalues --- 0.35464 0.35884 0.37160 0.38191 0.39162 Eigenvalues --- 0.41000 0.41247 0.41707 0.42233 0.44033 Eigenvalues --- 0.45006 0.45857 0.46126 0.46479 0.46946 Eigenvalues --- 0.47312 0.47696 0.48090 0.50522 0.51757 Eigenvalues --- 0.87792 0.93000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.91624422D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68011 0.38996 -0.28518 -0.32375 0.53886 Iteration 1 RMS(Cart)= 0.04666413 RMS(Int)= 0.00073670 Iteration 2 RMS(Cart)= 0.00126303 RMS(Int)= 0.00006055 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00006055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68521 -0.00024 -0.00134 0.00022 -0.00108 2.68413 R2 2.69637 -0.00035 -0.00145 -0.00009 -0.00150 2.69488 R3 2.06405 0.00019 0.00105 0.00017 0.00122 2.06527 R4 2.05557 0.00006 -0.00056 0.00020 -0.00036 2.05521 R5 2.58221 -0.00017 0.00024 -0.00008 0.00015 2.58235 R6 2.62644 0.00029 0.00076 0.00023 0.00097 2.62741 R7 2.57935 0.00001 0.00005 0.00005 0.00011 2.57946 R8 2.56825 -0.00006 0.00022 0.00028 0.00048 2.56873 R9 2.59155 0.00005 0.00007 0.00017 0.00026 2.59181 R10 2.64117 0.00009 -0.00009 0.00009 -0.00001 2.64116 R11 2.04007 0.00001 -0.00011 0.00017 0.00006 2.04013 R12 2.62540 0.00012 0.00025 -0.00003 0.00019 2.62559 R13 2.04194 -0.00004 -0.00012 0.00015 0.00003 2.04197 R14 2.65866 -0.00007 -0.00044 -0.00009 -0.00054 2.65812 R15 2.82326 0.00039 0.00110 -0.00015 0.00096 2.82421 R16 2.04041 0.00004 0.00009 0.00008 0.00017 2.04058 R17 2.29499 -0.00094 -0.00125 0.00006 -0.00119 2.29380 R18 2.80409 0.00048 0.00095 0.00082 0.00177 2.80586 R19 2.53181 -0.00096 -0.00052 0.00005 -0.00046 2.53134 R20 2.04681 0.00004 -0.00011 0.00026 0.00015 2.04697 R21 2.77430 0.00007 0.00020 0.00074 0.00095 2.77525 R22 2.05343 0.00001 -0.00016 0.00009 -0.00008 2.05335 R23 2.64111 -0.00021 0.00029 0.00009 0.00038 2.64149 R24 2.64622 -0.00003 -0.00040 0.00029 -0.00012 2.64610 R25 2.62037 0.00003 -0.00058 0.00018 -0.00040 2.61997 R26 2.03591 0.00025 -0.00010 0.00004 -0.00006 2.03585 R27 2.62113 0.00025 0.00047 0.00030 0.00077 2.62190 R28 2.04384 0.00001 -0.00016 0.00021 0.00006 2.04389 R29 2.62318 0.00014 -0.00037 0.00004 -0.00033 2.62285 R30 2.04413 0.00001 -0.00007 0.00010 0.00003 2.04416 R31 2.61385 0.00016 0.00028 0.00021 0.00049 2.61435 R32 2.04368 0.00004 -0.00018 0.00021 0.00003 2.04371 R33 2.04674 0.00000 -0.00013 0.00014 0.00001 2.04675 A1 1.87609 0.00010 -0.00128 0.00029 -0.00062 1.87547 A2 1.91312 -0.00003 -0.00044 0.00043 -0.00009 1.91303 A3 1.91279 -0.00001 0.00065 -0.00026 0.00030 1.91309 A4 1.90623 0.00002 -0.00051 0.00023 -0.00037 1.90586 A5 1.90689 0.00004 0.00148 -0.00018 0.00121 1.90810 A6 1.94731 -0.00011 0.00005 -0.00048 -0.00043 1.94688 A7 1.85319 0.00005 -0.00256 -0.00041 -0.00258 1.85061 A8 1.90658 -0.00009 -0.00106 0.00013 -0.00078 1.90580 A9 2.24654 0.00014 0.00122 -0.00010 0.00101 2.24755 A10 2.12983 -0.00005 -0.00017 -0.00006 -0.00025 2.12959 A11 1.91323 -0.00012 -0.00108 -0.00002 -0.00097 1.91227 A12 2.12999 -0.00004 -0.00002 -0.00004 -0.00008 2.12990 A13 2.23982 0.00017 0.00109 0.00005 0.00102 2.24084 A14 1.85257 0.00005 -0.00242 -0.00037 -0.00241 1.85016 A15 2.03520 0.00001 -0.00019 0.00011 -0.00006 2.03515 A16 2.11736 -0.00004 -0.00005 -0.00010 -0.00016 2.11720 A17 2.13062 0.00003 0.00024 0.00000 0.00022 2.13084 A18 2.12292 0.00001 0.00030 -0.00027 0.00003 2.12295 A19 2.07064 -0.00002 0.00001 0.00040 0.00042 2.07106 A20 2.08925 0.00001 -0.00034 -0.00010 -0.00044 2.08881 A21 2.10709 -0.00002 -0.00012 0.00034 0.00021 2.10730 A22 2.13029 0.00038 0.00052 0.00022 0.00075 2.13104 A23 2.04531 -0.00036 -0.00054 -0.00045 -0.00099 2.04432 A24 2.04129 0.00009 0.00020 -0.00009 0.00015 2.04143 A25 2.14519 -0.00013 -0.00072 -0.00018 -0.00092 2.14427 A26 2.09671 0.00004 0.00052 0.00027 0.00077 2.09748 A27 2.09171 0.00027 -0.00011 0.00030 0.00021 2.09192 A28 2.03996 0.00043 0.00115 -0.00034 0.00082 2.04079 A29 2.15099 -0.00070 -0.00129 0.00009 -0.00117 2.14982 A30 2.26617 -0.00154 0.00102 -0.00036 0.00074 2.26691 A31 1.99120 0.00064 -0.00072 -0.00068 -0.00132 1.98988 A32 2.02466 0.00091 -0.00005 0.00106 0.00109 2.02575 A33 2.33235 -0.00192 0.00213 -0.00102 0.00112 2.33348 A34 1.99107 0.00107 -0.00019 0.00071 0.00053 1.99161 A35 1.95695 0.00086 -0.00167 0.00040 -0.00127 1.95569 A36 2.18900 -0.00121 0.00098 -0.00044 0.00057 2.18957 A37 2.02833 0.00093 -0.00035 0.00040 0.00008 2.02841 A38 2.06564 0.00029 -0.00059 0.00003 -0.00053 2.06511 A39 2.09744 -0.00001 0.00045 -0.00006 0.00039 2.09783 A40 2.08283 0.00008 0.00150 0.00084 0.00234 2.08517 A41 2.10272 -0.00007 -0.00197 -0.00074 -0.00271 2.10001 A42 2.10825 -0.00012 -0.00007 0.00007 0.00001 2.10826 A43 2.08198 0.00004 -0.00004 -0.00010 -0.00014 2.08185 A44 2.09292 0.00008 0.00010 0.00002 0.00013 2.09305 A45 2.08776 0.00004 -0.00008 -0.00007 -0.00014 2.08762 A46 2.09892 -0.00005 -0.00024 0.00003 -0.00021 2.09870 A47 2.09645 0.00001 0.00033 0.00003 0.00036 2.09681 A48 2.08996 0.00000 -0.00017 0.00006 -0.00011 2.08986 A49 2.09897 0.00002 0.00019 0.00012 0.00030 2.09927 A50 2.09423 -0.00001 -0.00001 -0.00018 -0.00019 2.09404 A51 2.11687 -0.00020 0.00055 -0.00004 0.00050 2.11738 A52 2.07818 0.00011 -0.00006 0.00006 0.00001 2.07819 A53 2.08809 0.00009 -0.00048 -0.00002 -0.00051 2.08758 D1 -0.19731 -0.00008 -0.02748 -0.00162 -0.02910 -0.22641 D2 1.87266 -0.00002 -0.02907 -0.00094 -0.02995 1.84271 D3 -2.26789 -0.00018 -0.02887 -0.00143 -0.03035 -2.29825 D4 0.19455 0.00007 0.02733 0.00156 0.02889 0.22344 D5 -1.87985 0.00003 0.02886 0.00075 0.02956 -1.85029 D6 2.26892 0.00014 0.02820 0.00131 0.02956 2.29848 D7 0.12640 0.00004 0.01720 0.00104 0.01828 0.14468 D8 -3.03820 0.00006 0.01702 0.00007 0.01712 -3.02108 D9 -0.00483 -0.00001 -0.00029 -0.00011 -0.00040 -0.00523 D10 3.11994 0.00001 -0.00092 -0.00092 -0.00185 3.11809 D11 -3.12524 -0.00003 -0.00016 0.00079 0.00065 -3.12460 D12 -0.00048 -0.00001 -0.00079 -0.00002 -0.00081 -0.00128 D13 -3.10786 0.00000 0.00033 0.00179 0.00213 -3.10574 D14 0.03541 -0.00002 0.00103 -0.00020 0.00084 0.03626 D15 0.00810 0.00002 0.00013 0.00071 0.00083 0.00893 D16 -3.13180 0.00000 0.00083 -0.00129 -0.00045 -3.13226 D17 -0.11836 -0.00002 -0.01668 -0.00089 -0.01762 -0.13597 D18 3.04142 -0.00005 -0.01598 -0.00001 -0.01602 3.02539 D19 -0.00600 0.00000 0.00102 -0.00067 0.00035 -0.00565 D20 3.13531 -0.00001 -0.00085 0.00091 0.00006 3.13538 D21 3.11539 0.00002 0.00023 -0.00165 -0.00143 3.11396 D22 -0.02648 0.00001 -0.00164 -0.00007 -0.00171 -0.02819 D23 0.00469 0.00000 -0.00066 0.00067 0.00002 0.00471 D24 3.11668 -0.00001 -0.00152 0.00205 0.00053 3.11721 D25 -3.13662 0.00001 0.00123 -0.00092 0.00030 -3.13631 D26 -0.02464 0.00001 0.00036 0.00046 0.00082 -0.02381 D27 0.00296 0.00001 0.00004 0.00001 0.00005 0.00301 D28 3.11002 -0.00001 -0.00465 0.00349 -0.00114 3.10888 D29 -3.10871 0.00001 0.00091 -0.00139 -0.00049 -3.10920 D30 -0.00165 0.00000 -0.00378 0.00209 -0.00168 -0.00333 D31 -0.00925 -0.00001 0.00023 -0.00070 -0.00046 -0.00972 D32 3.13070 0.00001 -0.00045 0.00124 0.00078 3.13148 D33 -3.11794 -0.00001 0.00463 -0.00402 0.00063 -3.11731 D34 0.02201 0.00001 0.00395 -0.00209 0.00188 0.02389 D35 -2.89204 -0.00001 0.00246 -0.00143 0.00103 -2.89102 D36 0.28327 0.00003 0.00827 -0.00296 0.00530 0.28857 D37 0.21618 -0.00002 -0.00205 0.00194 -0.00010 0.21608 D38 -2.89170 0.00002 0.00376 0.00042 0.00418 -2.88752 D39 -2.47166 -0.00014 -0.02290 0.00571 -0.01719 -2.48886 D40 0.61555 0.00005 -0.00966 0.00635 -0.00331 0.61225 D41 0.70490 -0.00012 -0.01692 0.00412 -0.01279 0.69211 D42 -2.49107 0.00007 -0.00367 0.00476 0.00109 -2.48997 D43 0.03473 -0.00002 0.00965 0.00020 0.00986 0.04459 D44 3.08764 0.00014 0.01453 0.00166 0.01619 3.10383 D45 -3.05162 -0.00020 -0.00380 -0.00041 -0.00421 -3.05583 D46 0.00128 -0.00004 0.00108 0.00106 0.00213 0.00342 D47 -0.48927 0.00022 0.06520 -0.00250 0.06270 -0.42657 D48 2.67561 0.00016 0.05766 -0.00232 0.05534 2.73095 D49 2.73972 0.00005 0.06036 -0.00396 0.05639 2.79612 D50 -0.37859 0.00000 0.05281 -0.00378 0.04904 -0.32955 D51 3.14093 -0.00003 -0.00473 -0.00051 -0.00523 3.13570 D52 -0.02239 0.00007 -0.00564 0.00165 -0.00397 -0.02636 D53 -0.02440 0.00003 0.00297 -0.00069 0.00228 -0.02212 D54 3.09547 0.00013 0.00205 0.00147 0.00353 3.09900 D55 -3.12949 -0.00001 0.00188 -0.00011 0.00180 -3.12769 D56 0.00187 0.00000 0.00291 -0.00045 0.00248 0.00435 D57 0.03366 -0.00004 -0.00508 0.00006 -0.00502 0.02864 D58 -3.11816 -0.00003 -0.00406 -0.00028 -0.00435 -3.12251 D59 0.00190 -0.00001 0.00069 0.00067 0.00137 0.00327 D60 3.13470 0.00003 0.00035 0.00105 0.00140 3.13610 D61 -3.11772 -0.00012 0.00156 -0.00154 0.00004 -3.11768 D62 0.01508 -0.00008 0.00122 -0.00116 0.00007 0.01515 D63 0.01231 -0.00001 -0.00236 -0.00001 -0.00237 0.00994 D64 -3.14099 -0.00001 -0.00086 -0.00131 -0.00218 3.14002 D65 -3.12044 -0.00005 -0.00201 -0.00039 -0.00240 -3.12284 D66 0.00945 -0.00005 -0.00051 -0.00169 -0.00220 0.00724 D67 -0.00332 0.00000 0.00028 -0.00062 -0.00034 -0.00366 D68 3.13017 0.00001 0.00146 -0.00004 0.00142 3.13159 D69 -3.13323 0.00001 -0.00121 0.00068 -0.00053 -3.13376 D70 0.00027 0.00001 -0.00004 0.00126 0.00123 0.00150 D71 -0.01999 0.00003 0.00348 0.00060 0.00408 -0.01591 D72 3.13189 0.00002 0.00245 0.00094 0.00340 3.13528 D73 3.12967 0.00002 0.00231 0.00002 0.00233 3.13200 D74 -0.00163 0.00001 0.00128 0.00036 0.00164 0.00001 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.243115 0.001800 NO RMS Displacement 0.046764 0.001200 NO Predicted change in Energy=-8.685936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095411 -0.130001 -0.077716 2 8 0 0.113450 -0.354207 1.324741 3 6 0 1.408027 -0.167040 1.720240 4 6 0 2.141989 0.343638 0.655522 5 8 0 1.334352 0.482626 -0.428979 6 6 0 3.472290 0.656209 0.772479 7 6 0 4.057925 0.442185 2.023332 8 6 0 3.329663 -0.066846 3.091491 9 6 0 1.968314 -0.389067 2.944981 10 1 0 1.413336 -0.792901 3.778615 11 6 0 3.954967 -0.338272 4.421483 12 8 0 3.366571 -1.015746 5.238918 13 6 0 5.271714 0.294368 4.687123 14 6 0 6.337081 -0.182908 5.344039 15 6 0 6.639943 -1.467267 5.988611 16 6 0 5.693512 -2.370196 6.481435 17 6 0 6.102217 -3.559167 7.065810 18 6 0 7.449857 -3.870611 7.174848 19 6 0 8.400786 -2.975985 6.703903 20 6 0 7.996562 -1.785370 6.126857 21 1 0 8.740555 -1.086153 5.765385 22 1 0 9.454383 -3.203628 6.791771 23 1 0 7.758899 -4.800148 7.633736 24 1 0 5.357484 -4.244744 7.446832 25 1 0 4.645997 -2.125995 6.420523 26 1 0 7.190108 0.490071 5.354676 27 1 0 5.384805 1.277988 4.247759 28 1 0 5.110032 0.655599 2.146392 29 1 0 4.032379 1.046841 -0.063718 30 1 0 0.005902 -1.085424 -0.600756 31 1 0 -0.722270 0.541398 -0.329569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420380 0.000000 3 C 2.226428 1.366522 0.000000 4 C 2.224962 2.247179 1.390366 0.000000 5 O 1.426068 2.294869 2.246472 1.359315 0.000000 6 C 3.569912 3.550739 2.416024 1.371525 2.458539 7 C 4.521429 4.084257 2.735869 2.356147 3.665149 8 C 4.528604 3.680762 2.362848 2.740987 4.083735 9 C 3.565330 2.463111 1.364994 2.410113 3.541943 10 H 4.128880 2.811344 2.151426 3.402406 4.397391 11 C 5.931471 4.934300 3.716576 4.234897 5.573911 12 O 6.304890 5.132370 4.115494 4.935083 6.204844 13 C 7.048255 6.191442 4.893196 5.104058 6.458542 14 C 8.267810 7.410648 6.117822 6.313339 7.667984 15 C 9.023276 8.098500 6.876229 7.207829 8.552008 16 C 8.909527 7.860840 6.774087 7.342988 8.654172 17 C 9.943383 8.893648 7.881438 8.485699 9.759124 18 C 10.985433 10.020565 8.942756 9.403987 10.684955 19 C 11.093657 10.221988 9.034696 9.315328 10.619533 20 C 10.181609 9.340878 8.089874 8.291213 9.618100 21 H 10.478291 9.730468 8.424603 8.467353 9.781772 22 H 12.009471 11.191990 9.984244 10.183700 11.474433 23 H 11.832406 10.863826 9.837108 10.329748 11.584036 24 H 10.061777 8.950764 8.063482 8.804235 10.028062 25 H 8.180400 7.046291 6.034452 6.753101 8.042859 26 H 8.957126 8.187325 6.861005 6.898333 8.230469 27 H 6.976379 6.244621 4.928613 4.928796 6.237840 28 H 5.541683 5.163395 3.816173 3.336059 4.573644 29 H 4.109120 4.387341 3.397534 2.141349 2.780487 30 H 1.092893 2.062470 2.862937 2.860651 2.062296 31 H 1.087570 2.058465 3.040028 3.035374 2.059861 6 7 8 9 10 6 C 0.000000 7 C 1.397644 0.000000 8 C 2.433304 1.389403 0.000000 9 C 2.841534 2.430410 1.406614 0.000000 10 H 3.921233 3.405922 2.161389 1.079827 0.000000 11 C 3.812768 2.524053 1.494509 2.475768 2.660799 12 O 4.770293 3.597711 2.348024 2.758622 2.448933 13 C 4.323574 2.931026 2.539307 3.796656 4.110307 14 C 5.459882 4.075830 3.759257 4.988398 5.202491 15 C 6.461518 5.102574 4.616539 5.678936 5.714567 16 C 6.832652 5.518996 4.731271 5.505314 5.302170 17 C 8.018225 6.754001 5.973154 6.642283 6.359520 18 C 8.792239 7.526189 6.936745 7.749854 7.579333 19 C 8.524359 7.242380 6.872328 7.886592 7.883376 20 C 7.422918 6.108501 5.826381 6.958001 7.059611 21 H 7.464553 6.185935 6.120984 7.369115 7.597460 22 H 9.322857 8.071661 7.813044 8.874727 8.919033 23 H 9.758264 8.523843 7.915445 8.658692 8.437189 24 H 8.492367 7.284951 6.366780 6.827839 6.397448 25 H 6.404581 5.126077 4.129804 4.718718 4.382570 26 H 5.903076 4.572824 4.509457 5.817788 6.123813 27 H 4.015208 2.721627 2.714617 4.018547 4.503471 28 H 2.137718 1.080564 2.141227 3.405798 4.292769 29 H 1.079591 2.173025 3.418984 3.921029 5.000755 30 H 4.115205 5.063430 5.071250 4.111962 4.609266 31 H 4.338436 5.328813 5.337769 4.339088 4.818541 11 12 13 14 15 11 C 0.000000 12 O 1.213829 0.000000 13 C 1.484797 2.377066 0.000000 14 C 2.559242 3.086843 1.339529 0.000000 15 C 3.307510 3.388344 2.582495 1.468597 0.000000 16 C 3.375597 2.965305 3.239965 2.547956 1.397815 17 C 4.687997 4.158159 4.604087 3.797207 2.413618 18 C 5.680906 5.345213 5.317907 4.264890 2.799853 19 C 5.650865 5.597502 4.955169 3.729528 2.426610 20 C 4.619187 4.776774 3.717922 2.436096 1.400256 21 H 5.026654 5.400169 3.886045 2.601936 2.146544 22 H 6.638683 6.652791 5.844676 4.575833 3.403099 23 H 6.685568 6.272910 6.389266 5.346325 3.881571 24 H 5.136177 4.389197 5.312898 4.677591 3.389024 25 H 2.769411 2.065375 3.042097 2.791804 2.143896 26 H 3.467441 4.111000 2.040628 1.086586 2.129725 27 H 2.164929 3.211990 1.083208 2.059825 3.484590 28 H 2.738246 3.923871 2.571370 3.526144 4.648638 29 H 4.694844 5.728483 4.967158 6.005645 7.053426 30 H 6.432437 6.738008 7.589089 8.731493 9.358209 31 H 6.724794 7.081763 7.820234 9.085642 9.907387 16 17 18 19 20 16 C 0.000000 17 C 1.386429 0.000000 18 C 2.411807 1.387450 0.000000 19 C 2.783128 2.398853 1.387952 0.000000 20 C 2.402454 2.759806 2.396957 1.383453 0.000000 21 H 3.383189 3.842881 3.377232 2.137224 1.083094 22 H 3.864591 3.382088 2.147030 1.081485 2.139815 23 H 3.390913 2.146432 1.081723 2.145736 3.378765 24 H 2.135143 1.081583 2.142889 3.379849 3.841300 25 H 1.077326 2.142651 3.387376 3.860210 3.380614 26 H 3.419139 4.528555 4.732446 3.911482 2.534613 27 H 4.288806 5.643950 6.272190 5.764119 4.442572 28 H 5.318692 6.553576 7.158682 6.692411 5.489489 29 H 7.567994 8.736688 9.394537 9.003710 7.877778 30 H 9.173712 10.102510 11.118892 11.287442 10.469067 31 H 9.799460 10.866457 11.940090 12.044578 11.095824 21 22 23 24 25 21 H 0.000000 22 H 2.459008 0.000000 23 H 4.271785 2.476378 0.000000 24 H 4.924341 4.277570 2.471882 0.000000 25 H 4.275030 4.941628 4.279385 2.459395 0.000000 26 H 2.248788 4.564602 5.788269 5.491275 3.801622 27 H 4.376461 6.566456 7.351524 6.382428 4.105343 28 H 5.414010 7.439527 8.178791 7.222829 5.120624 29 H 7.790701 9.719174 10.359780 9.282518 7.244915 30 H 10.808419 12.182366 11.904411 10.167813 8.480073 31 H 11.372882 12.973163 12.801429 10.970095 9.027570 26 27 28 29 30 26 H 0.000000 27 H 2.259469 0.000000 28 H 3.827167 2.208758 0.000000 29 H 6.296050 4.524524 2.489777 0.000000 30 H 9.463730 7.617508 6.052283 4.587754 0.000000 31 H 9.742639 7.667520 6.337126 4.788824 1.802866 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.472982 -0.783003 -0.613296 2 8 0 -4.444785 -1.457684 0.097406 3 6 0 -3.365123 -0.620097 0.084823 4 6 0 -3.747167 0.610292 -0.437960 5 8 0 -5.064705 0.574306 -0.770431 6 6 0 -2.869896 1.659051 -0.545580 7 6 0 -1.566173 1.433268 -0.095317 8 6 0 -1.178477 0.206420 0.429064 9 6 0 -2.093637 -0.857837 0.520728 10 1 0 -1.780081 -1.810384 0.921182 11 6 0 0.222814 -0.059332 0.875513 12 8 0 0.586126 -1.199414 1.079465 13 6 0 1.094234 1.122661 1.094923 14 6 0 2.398584 1.287652 0.838432 15 6 0 3.427854 0.437180 0.226812 16 6 0 3.399863 -0.959389 0.174859 17 6 0 4.430526 -1.655194 -0.438145 18 6 0 5.503685 -0.982210 -1.004218 19 6 0 5.552007 0.403675 -0.945914 20 6 0 4.528808 1.100681 -0.328511 21 1 0 4.571558 2.181800 -0.279044 22 1 0 6.387970 0.938718 -1.375454 23 1 0 6.303787 -1.534061 -1.479005 24 1 0 4.396348 -2.735894 -0.465360 25 1 0 2.581173 -1.490463 0.631301 26 1 0 2.774034 2.280997 1.068589 27 1 0 0.574324 1.985931 1.492161 28 1 0 -0.841434 2.229649 -0.185588 29 1 0 -3.177742 2.607787 -0.958677 30 1 0 -5.596324 -1.237646 -1.599451 31 1 0 -6.396219 -0.817018 -0.039462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153228 0.1439321 0.1367916 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1257.7771255027 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007204 0.000278 0.000625 Ang= 0.83 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523850858 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0056 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 0.000087031 -0.000074476 -0.000004311 2 8 0.000070498 0.000189901 -0.000042383 3 6 -0.000093127 -0.000160679 0.000074290 4 6 0.000128733 0.000001627 -0.000114626 5 8 -0.000076981 0.000077330 0.000195374 6 6 -0.000095656 -0.000007712 -0.000020376 7 6 -0.000014568 0.000045252 0.000113751 8 6 0.000202391 0.000058125 -0.000093785 9 6 -0.000073157 -0.000020140 -0.000041838 10 1 -0.000007525 -0.000010350 0.000001220 11 6 -0.000111374 -0.000105324 -0.000112855 12 8 -0.000322074 0.000260941 -0.000206097 13 6 0.000139586 0.000010293 0.000122174 14 6 -0.000022234 0.000047840 0.000130554 15 6 0.000099607 -0.000020866 -0.000172415 16 6 -0.000035088 -0.000192360 0.000095726 17 6 0.000168267 0.000019727 0.000011348 18 6 -0.000084820 -0.000030830 0.000049839 19 6 -0.000013715 0.000011386 -0.000043153 20 6 -0.000068505 0.000007947 -0.000011528 21 1 0.000024977 0.000015814 0.000003304 22 1 0.000009160 0.000007129 -0.000003941 23 1 0.000027749 -0.000007713 -0.000013415 24 1 -0.000010521 -0.000002753 0.000006499 25 1 0.000167117 0.000020965 0.000212451 26 1 0.000041982 -0.000058383 -0.000023719 27 1 -0.000062989 0.000004984 0.000011044 28 1 -0.000020906 -0.000047685 -0.000034144 29 1 0.000006794 0.000007477 -0.000013454 30 1 -0.000016469 -0.000003664 -0.000044825 31 1 -0.000044182 -0.000043801 -0.000030708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322074 RMS 0.000092580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321871 RMS 0.000220557 Search for a local minimum. Step number 12 out of a maximum of 170 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 5 6 7 8 9 10 11 12 DE= 3.17D-06 DEPred=-8.69D-06 R=-3.65D-01 Trust test=-3.65D-01 RLast= 1.42D-01 DXMaxT set to 2.67D-01 ITU= -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00630 0.00987 0.01335 0.01743 Eigenvalues --- 0.01761 0.01963 0.02009 0.02040 0.02046 Eigenvalues --- 0.02083 0.02087 0.02133 0.02140 0.02147 Eigenvalues --- 0.02156 0.02165 0.02176 0.02183 0.02199 Eigenvalues --- 0.02226 0.02249 0.02301 0.02363 0.02938 Eigenvalues --- 0.05212 0.07650 0.10022 0.11663 0.11941 Eigenvalues --- 0.15267 0.15974 0.15990 0.15998 0.16000 Eigenvalues --- 0.16003 0.16007 0.16008 0.16103 0.16221 Eigenvalues --- 0.21476 0.22001 0.22021 0.22486 0.23406 Eigenvalues --- 0.23548 0.24040 0.24418 0.24519 0.24892 Eigenvalues --- 0.24907 0.25778 0.31095 0.33627 0.34156 Eigenvalues --- 0.34182 0.34771 0.35052 0.35131 0.35158 Eigenvalues --- 0.35271 0.35286 0.35332 0.35390 0.35458 Eigenvalues --- 0.35534 0.35941 0.36256 0.39035 0.40490 Eigenvalues --- 0.41199 0.41599 0.41857 0.42706 0.44527 Eigenvalues --- 0.45051 0.45902 0.46339 0.46711 0.47101 Eigenvalues --- 0.47252 0.47716 0.48365 0.51158 0.52354 Eigenvalues --- 0.83790 1.04089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.04113693D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86267 0.93643 -0.85787 -0.15793 0.21670 Iteration 1 RMS(Cart)= 0.04147021 RMS(Int)= 0.00049033 Iteration 2 RMS(Cart)= 0.00094402 RMS(Int)= 0.00002487 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00002487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68413 -0.00002 0.00002 0.00014 0.00018 2.68431 R2 2.69488 -0.00006 -0.00047 0.00014 -0.00032 2.69456 R3 2.06527 0.00003 -0.00022 0.00003 -0.00019 2.06508 R4 2.05521 0.00001 0.00011 0.00017 0.00028 2.05549 R5 2.58235 -0.00004 -0.00072 0.00023 -0.00050 2.58186 R6 2.62741 0.00004 -0.00046 0.00020 -0.00028 2.62713 R7 2.57946 -0.00002 0.00030 0.00004 0.00034 2.57981 R8 2.56873 -0.00007 -0.00046 0.00034 -0.00013 2.56861 R9 2.59181 -0.00008 0.00032 -0.00011 0.00021 2.59202 R10 2.64116 0.00003 -0.00043 0.00020 -0.00024 2.64093 R11 2.04013 0.00002 -0.00012 0.00011 -0.00002 2.04012 R12 2.62559 -0.00006 0.00024 0.00003 0.00025 2.62584 R13 2.04197 -0.00003 0.00008 -0.00005 0.00003 2.04200 R14 2.65812 0.00011 -0.00081 0.00041 -0.00040 2.65772 R15 2.82421 0.00003 -0.00004 0.00012 0.00008 2.82429 R16 2.04058 0.00001 0.00001 -0.00001 0.00001 2.04058 R17 2.29380 -0.00013 -0.00090 0.00027 -0.00063 2.29318 R18 2.80586 0.00034 0.00123 0.00037 0.00160 2.80746 R19 2.53134 0.00042 -0.00093 -0.00012 -0.00105 2.53029 R20 2.04697 -0.00001 0.00016 0.00007 0.00023 2.04719 R21 2.77525 0.00026 0.00082 0.00001 0.00084 2.77608 R22 2.05335 0.00000 -0.00012 0.00010 -0.00002 2.05333 R23 2.64149 0.00014 -0.00054 -0.00011 -0.00065 2.64084 R24 2.64610 -0.00001 -0.00029 0.00016 -0.00013 2.64597 R25 2.61997 0.00007 0.00042 0.00009 0.00051 2.62049 R26 2.03585 -0.00017 0.00002 0.00010 0.00011 2.03597 R27 2.62190 -0.00010 -0.00036 0.00021 -0.00015 2.62175 R28 2.04389 0.00001 -0.00020 0.00013 -0.00007 2.04382 R29 2.62285 -0.00005 0.00024 0.00008 0.00032 2.62317 R30 2.04416 0.00001 -0.00005 0.00006 0.00000 2.04416 R31 2.61435 -0.00004 -0.00007 0.00007 0.00000 2.61435 R32 2.04371 0.00001 -0.00012 0.00019 0.00007 2.04378 R33 2.04675 0.00003 -0.00011 0.00010 0.00000 2.04675 A1 1.87547 -0.00007 0.00034 -0.00024 0.00025 1.87572 A2 1.91303 0.00007 0.00050 -0.00053 -0.00007 1.91296 A3 1.91309 0.00000 -0.00056 0.00049 -0.00011 1.91298 A4 1.90586 0.00002 0.00046 0.00005 0.00047 1.90633 A5 1.90810 0.00003 -0.00017 0.00035 0.00014 1.90824 A6 1.94688 -0.00005 -0.00054 -0.00011 -0.00065 1.94623 A7 1.85061 0.00006 0.00099 -0.00019 0.00096 1.85158 A8 1.90580 -0.00004 0.00025 -0.00006 0.00025 1.90605 A9 2.24755 0.00007 -0.00003 0.00007 -0.00001 2.24753 A10 2.12959 -0.00003 -0.00017 -0.00004 -0.00022 2.12937 A11 1.91227 -0.00004 0.00018 -0.00017 0.00007 1.91234 A12 2.12990 0.00003 0.00027 -0.00002 0.00025 2.13015 A13 2.24084 0.00001 -0.00043 0.00018 -0.00030 2.24054 A14 1.85016 0.00007 0.00099 -0.00012 0.00103 1.85119 A15 2.03515 0.00001 -0.00024 0.00016 -0.00006 2.03508 A16 2.11720 -0.00001 -0.00048 0.00002 -0.00046 2.11674 A17 2.13084 0.00000 0.00071 -0.00018 0.00052 2.13137 A18 2.12295 0.00000 -0.00009 -0.00009 -0.00019 2.12276 A19 2.07106 -0.00002 0.00109 -0.00027 0.00082 2.07189 A20 2.08881 0.00002 -0.00097 0.00034 -0.00063 2.08818 A21 2.10730 -0.00001 0.00030 -0.00004 0.00026 2.10756 A22 2.13104 0.00004 -0.00157 0.00069 -0.00087 2.13017 A23 2.04432 -0.00002 0.00124 -0.00060 0.00065 2.04497 A24 2.04143 0.00000 -0.00008 0.00003 -0.00004 2.04139 A25 2.14427 -0.00001 -0.00041 -0.00001 -0.00042 2.14385 A26 2.09748 0.00001 0.00049 -0.00003 0.00046 2.09794 A27 2.09192 -0.00022 0.00063 0.00024 0.00087 2.09279 A28 2.04079 -0.00034 -0.00073 -0.00022 -0.00094 2.03984 A29 2.14982 0.00056 0.00014 -0.00004 0.00010 2.14992 A30 2.26691 0.00129 -0.00185 -0.00055 -0.00238 2.26453 A31 1.98988 -0.00070 -0.00038 0.00005 -0.00030 1.98958 A32 2.02575 -0.00059 0.00194 0.00044 0.00240 2.02815 A33 2.33348 0.00132 -0.00415 -0.00126 -0.00541 2.32806 A34 1.99161 -0.00063 0.00218 0.00064 0.00283 1.99443 A35 1.95569 -0.00070 0.00184 0.00057 0.00241 1.95810 A36 2.18957 0.00080 -0.00224 -0.00066 -0.00289 2.18668 A37 2.02841 -0.00061 0.00144 0.00048 0.00193 2.03033 A38 2.06511 -0.00018 0.00068 0.00019 0.00088 2.06599 A39 2.09783 0.00001 -0.00008 -0.00011 -0.00019 2.09764 A40 2.08517 0.00003 -0.00074 0.00020 -0.00054 2.08463 A41 2.10001 -0.00005 0.00081 -0.00006 0.00075 2.10076 A42 2.10826 0.00008 -0.00046 0.00008 -0.00038 2.10788 A43 2.08185 -0.00004 0.00023 -0.00006 0.00018 2.08202 A44 2.09305 -0.00004 0.00022 -0.00001 0.00021 2.09325 A45 2.08762 -0.00007 0.00031 -0.00011 0.00020 2.08782 A46 2.09870 0.00006 -0.00001 0.00003 0.00002 2.09872 A47 2.09681 0.00000 -0.00030 0.00007 -0.00023 2.09658 A48 2.08986 0.00002 0.00011 0.00009 0.00020 2.09006 A49 2.09927 0.00000 -0.00056 0.00019 -0.00037 2.09890 A50 2.09404 -0.00002 0.00045 -0.00029 0.00016 2.09420 A51 2.11738 0.00014 -0.00064 -0.00015 -0.00079 2.11659 A52 2.07819 -0.00006 0.00010 0.00008 0.00018 2.07836 A53 2.08758 -0.00008 0.00054 0.00007 0.00061 2.08819 D1 -0.22641 -0.00006 0.01260 -0.00300 0.00960 -0.21681 D2 1.84271 -0.00003 0.01362 -0.00337 0.01027 1.85298 D3 -2.29825 -0.00005 0.01291 -0.00354 0.00935 -2.28890 D4 0.22344 0.00006 -0.01233 0.00266 -0.00967 0.21377 D5 -1.85029 0.00001 -0.01338 0.00341 -0.00999 -1.86029 D6 2.29848 0.00004 -0.01290 0.00330 -0.00958 2.28890 D7 0.14468 0.00003 -0.00814 0.00222 -0.00591 0.13878 D8 -3.02108 0.00001 -0.00612 0.00091 -0.00519 -3.02627 D9 -0.00523 0.00001 0.00046 -0.00058 -0.00011 -0.00534 D10 3.11809 0.00000 0.00164 -0.00091 0.00072 3.11881 D11 -3.12460 0.00003 -0.00140 0.00062 -0.00077 -3.12537 D12 -0.00128 0.00002 -0.00022 0.00029 0.00006 -0.00122 D13 -3.10574 0.00001 -0.00129 0.00045 -0.00083 -3.10657 D14 0.03626 0.00001 -0.00121 0.00063 -0.00058 0.03568 D15 0.00893 -0.00002 0.00097 -0.00100 -0.00003 0.00891 D16 -3.13226 -0.00001 0.00105 -0.00083 0.00022 -3.13203 D17 -0.13597 -0.00005 0.00737 -0.00132 0.00603 -0.12994 D18 3.02539 -0.00004 0.00608 -0.00095 0.00512 3.03051 D19 -0.00565 0.00000 -0.00046 0.00033 -0.00013 -0.00578 D20 3.13538 -0.00001 -0.00054 -0.00007 -0.00061 3.13477 D21 3.11396 -0.00002 0.00097 -0.00008 0.00088 3.11485 D22 -0.02819 -0.00002 0.00089 -0.00048 0.00040 -0.02779 D23 0.00471 -0.00002 0.00035 -0.00019 0.00016 0.00487 D24 3.11721 -0.00002 0.00164 -0.00123 0.00042 3.11762 D25 -3.13631 -0.00001 0.00044 0.00022 0.00065 -3.13566 D26 -0.02381 -0.00002 0.00173 -0.00082 0.00090 -0.02291 D27 0.00301 0.00002 0.00042 -0.00055 -0.00014 0.00288 D28 3.10888 0.00002 -0.00045 0.00136 0.00091 3.10979 D29 -3.10920 0.00002 -0.00092 0.00051 -0.00041 -3.10961 D30 -0.00333 0.00003 -0.00179 0.00242 0.00063 -0.00269 D31 -0.00972 0.00000 -0.00106 0.00112 0.00006 -0.00966 D32 3.13148 0.00000 -0.00114 0.00095 -0.00018 3.13130 D33 -3.11731 -0.00001 -0.00019 -0.00072 -0.00091 -3.11822 D34 0.02389 -0.00001 -0.00027 -0.00089 -0.00115 0.02274 D35 -2.89102 -0.00010 0.00046 -0.00171 -0.00125 -2.89227 D36 0.28857 -0.00001 -0.00095 -0.00112 -0.00207 0.28651 D37 0.21608 -0.00009 -0.00039 0.00014 -0.00025 0.21583 D38 -2.88752 0.00000 -0.00180 0.00073 -0.00106 -2.88858 D39 -2.48886 0.00016 0.01806 0.00647 0.02453 -2.46433 D40 0.61225 -0.00002 0.01177 0.00481 0.01658 0.62883 D41 0.69211 0.00027 0.01659 0.00708 0.02367 0.71577 D42 -2.48997 0.00010 0.01031 0.00541 0.01572 -2.47425 D43 0.04459 -0.00009 -0.00735 -0.00062 -0.00797 0.03662 D44 3.10383 -0.00026 -0.00926 -0.00148 -0.01075 3.09309 D45 -3.05583 0.00008 -0.00091 0.00108 0.00017 -3.05566 D46 0.00342 -0.00009 -0.00282 0.00021 -0.00261 0.00081 D47 -0.42657 -0.00035 -0.04350 -0.00588 -0.04938 -0.47595 D48 2.73095 -0.00028 -0.03721 -0.00687 -0.04408 2.68687 D49 2.79612 -0.00018 -0.04164 -0.00503 -0.04667 2.74945 D50 -0.32955 -0.00011 -0.03534 -0.00602 -0.04137 -0.37092 D51 3.13570 0.00004 0.00460 -0.00038 0.00422 3.13992 D52 -0.02636 -0.00006 0.00399 0.00146 0.00545 -0.02091 D53 -0.02212 -0.00003 -0.00180 0.00063 -0.00117 -0.02329 D54 3.09900 -0.00013 -0.00241 0.00247 0.00006 3.09906 D55 -3.12769 0.00000 -0.00252 0.00061 -0.00191 -3.12960 D56 0.00435 -0.00002 -0.00334 0.00072 -0.00261 0.00174 D57 0.02864 0.00005 0.00334 -0.00030 0.00304 0.03168 D58 -3.12251 0.00003 0.00253 -0.00019 0.00234 -3.12017 D59 0.00327 0.00000 -0.00043 -0.00082 -0.00124 0.00203 D60 3.13610 -0.00002 -0.00118 0.00075 -0.00043 3.13566 D61 -3.11768 0.00010 0.00021 -0.00268 -0.00247 -3.12015 D62 0.01515 0.00008 -0.00055 -0.00111 -0.00166 0.01349 D63 0.00994 0.00003 0.00117 0.00065 0.00182 0.01176 D64 3.14002 0.00001 0.00047 0.00031 0.00078 3.14080 D65 -3.12284 0.00004 0.00194 -0.00093 0.00100 -3.12183 D66 0.00724 0.00002 0.00123 -0.00127 -0.00003 0.00721 D67 -0.00366 -0.00001 0.00035 -0.00030 0.00004 -0.00362 D68 3.13159 -0.00002 0.00009 -0.00114 -0.00105 3.13054 D69 -3.13376 0.00001 0.00104 0.00003 0.00107 -3.13268 D70 0.00150 0.00000 0.00079 -0.00080 -0.00002 0.00148 D71 -0.01591 -0.00004 -0.00263 0.00014 -0.00249 -0.01840 D72 3.13528 -0.00001 -0.00181 0.00003 -0.00178 3.13350 D73 3.13200 -0.00002 -0.00237 0.00097 -0.00140 3.13060 D74 0.00001 0.00000 -0.00155 0.00086 -0.00069 -0.00068 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.223658 0.001800 NO RMS Displacement 0.041589 0.001200 NO Predicted change in Energy=-2.449629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122730 -0.152884 -0.090976 2 8 0 0.131836 -0.380783 1.311070 3 6 0 1.420691 -0.182120 1.718565 4 6 0 2.161057 0.331638 0.659971 5 8 0 1.363349 0.461222 -0.432928 6 6 0 3.487905 0.654538 0.788799 7 6 0 4.063075 0.447911 2.045599 8 6 0 3.328229 -0.064294 3.107888 9 6 0 1.971009 -0.397110 2.949271 10 1 0 1.410860 -0.803450 3.778220 11 6 0 3.943454 -0.326454 4.444471 12 8 0 3.353673 -1.005159 5.259390 13 6 0 5.254235 0.316994 4.718265 14 6 0 6.324667 -0.161857 5.364582 15 6 0 6.630429 -1.455184 5.990594 16 6 0 5.686517 -2.337983 6.522214 17 6 0 6.094035 -3.536284 7.088735 18 6 0 7.438055 -3.876615 7.139543 19 6 0 8.387243 -3.001294 6.629891 20 6 0 7.984839 -1.800698 6.072586 21 1 0 8.727454 -1.115672 5.682264 22 1 0 9.438485 -3.251654 6.673417 23 1 0 7.746557 -4.813272 7.584100 24 1 0 5.351701 -4.206238 7.500853 25 1 0 4.642813 -2.071316 6.503946 26 1 0 7.176485 0.512570 5.378838 27 1 0 5.357538 1.306311 4.289103 28 1 0 5.112192 0.669650 2.179140 29 1 0 4.052675 1.046941 -0.043399 30 1 0 0.036408 -1.106867 -0.616962 31 1 0 -0.693952 0.518662 -0.346289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420477 0.000000 3 C 2.227105 1.366260 0.000000 4 C 2.225637 2.247045 1.390220 0.000000 5 O 1.425901 2.295022 2.246353 1.359249 0.000000 6 C 3.570761 3.550754 2.416161 1.371636 2.458399 7 C 4.522413 4.084226 2.736070 2.356089 3.664941 8 C 4.529437 3.680441 2.362795 2.740684 4.083418 9 C 3.566354 2.463031 1.365176 2.409997 3.541928 10 H 4.129551 2.810939 2.151354 3.402160 4.397206 11 C 5.932818 4.934529 3.716951 4.234674 5.573724 12 O 6.308073 5.134132 4.117190 4.935992 6.205977 13 C 7.048540 6.191513 4.893196 5.102716 6.457134 14 C 8.259977 7.404731 6.110878 6.301789 7.655980 15 C 9.001757 8.079851 6.856551 7.182170 8.525044 16 C 8.914295 7.863913 6.776434 7.343135 8.654440 17 C 9.932378 8.881802 7.869516 8.471018 9.743452 18 C 10.938947 9.978616 8.901964 9.356333 10.633024 19 C 11.026589 10.164087 8.977845 9.247366 10.545497 20 C 10.125095 9.292892 8.041476 8.231628 9.554168 21 H 10.406658 9.671197 8.364880 8.392598 9.701145 22 H 11.922360 11.118020 9.912498 10.097647 11.379517 23 H 11.779165 10.815814 9.791253 10.276744 11.525553 24 H 10.070138 8.955138 8.067292 8.807394 10.031800 25 H 8.222197 7.083274 6.070503 6.788619 8.080152 26 H 8.950818 8.183635 6.856336 6.888756 8.220207 27 H 6.979797 6.246833 4.931719 4.933364 6.242219 28 H 5.542988 5.163419 3.816388 3.336364 4.573857 29 H 4.109295 4.387021 3.397417 2.141169 2.779797 30 H 1.092793 2.062429 2.868115 2.866006 2.062412 31 H 1.087718 2.058584 3.037505 3.032922 2.059926 6 7 8 9 10 6 C 0.000000 7 C 1.397519 0.000000 8 C 2.433185 1.389537 0.000000 9 C 2.841580 2.430519 1.406404 0.000000 10 H 3.921285 3.406189 2.161480 1.079831 0.000000 11 C 3.812323 2.523596 1.494551 2.476117 2.661850 12 O 4.770618 3.597655 2.348369 2.760097 2.451341 13 C 4.321407 2.929018 2.539329 3.797217 4.112251 14 C 5.445320 4.062298 3.752443 4.984317 5.203238 15 C 6.433122 5.077014 4.598815 5.663865 5.706422 16 C 6.830895 5.516961 4.731681 5.507986 5.307121 17 C 8.002756 6.740315 5.962512 6.632415 6.352954 18 C 8.744541 7.486007 6.904977 7.717120 7.554464 19 C 8.454997 7.184093 6.828184 7.841989 7.850634 20 C 7.359960 6.054181 5.786930 6.920355 7.033905 21 H 7.384614 6.117726 6.073256 7.323601 7.566731 22 H 9.235609 7.999908 7.759349 8.819347 8.877986 23 H 9.706141 8.480748 7.881046 8.622127 8.408594 24 H 8.494265 7.285702 6.367753 6.830478 6.400562 25 H 6.436381 5.153588 4.158062 4.751549 4.413909 26 H 5.890181 4.561577 4.505448 5.816124 6.126688 27 H 4.021501 2.728699 2.718809 4.020619 4.504260 28 H 2.138127 1.080578 2.140975 3.405600 4.292661 29 H 1.079582 2.173213 3.419104 3.921057 5.000789 30 H 4.122080 5.071549 5.079129 4.118793 4.615063 31 H 4.335299 5.324982 5.333771 4.336055 4.815578 11 12 13 14 15 11 C 0.000000 12 O 1.213497 0.000000 13 C 1.485643 2.377612 0.000000 14 C 2.558100 3.090150 1.338974 0.000000 15 C 3.299146 3.387375 2.579409 1.469039 0.000000 16 C 3.376616 2.968721 3.238828 2.546149 1.397470 17 C 4.681895 4.154838 4.601320 3.796400 2.413422 18 C 5.663859 5.335018 5.312064 4.264921 2.799227 19 C 5.628329 5.585665 4.947837 3.730634 2.426015 20 C 4.599669 4.768844 3.711470 2.437877 1.400189 21 H 5.004164 5.391526 3.878799 2.604625 2.146590 22 H 6.612138 6.638610 5.836593 4.577746 3.402753 23 H 6.667263 6.261264 6.383127 5.346371 3.880947 24 H 5.135889 4.388983 5.311490 4.676252 3.388853 25 H 2.788384 2.085064 3.044096 2.787977 2.143307 26 H 3.468356 4.114809 2.041973 1.086576 2.131778 27 H 2.165571 3.209334 1.083328 2.060949 3.484420 28 H 2.736768 3.922412 2.567430 3.508353 4.620297 29 H 4.694583 5.728812 4.964877 5.989106 7.022429 30 H 6.441440 6.748786 7.597219 8.730070 9.341426 31 H 6.720947 7.080179 7.814813 9.074038 9.884266 16 17 18 19 20 16 C 0.000000 17 C 1.386702 0.000000 18 C 2.411715 1.387371 0.000000 19 C 2.783073 2.399073 1.388124 0.000000 20 C 2.402733 2.760427 2.397249 1.383455 0.000000 21 H 3.383321 3.843490 3.377724 2.137595 1.083092 22 H 3.864573 3.382137 2.146991 1.081520 2.139943 23 H 3.390932 2.146372 1.081725 2.145753 3.378913 24 H 2.135465 1.081545 2.142912 3.380086 3.841873 25 H 1.077387 2.143398 3.387693 3.860242 3.380598 26 H 3.413644 4.526440 4.736396 3.921519 2.546749 27 H 4.286711 5.641905 6.270270 5.763147 4.442638 28 H 5.313944 6.538962 7.119254 6.634077 5.432646 29 H 7.565343 8.720117 9.343279 8.928017 7.808728 30 H 9.187340 10.098252 11.073358 11.217940 10.411965 31 H 9.800364 10.853522 11.894776 11.980204 11.040961 21 22 23 24 25 21 H 0.000000 22 H 2.459750 0.000000 23 H 4.272163 2.476007 0.000000 24 H 4.924893 4.277580 2.471995 0.000000 25 H 4.274659 4.941699 4.279986 2.460536 0.000000 26 H 2.269085 4.578424 5.792473 5.486340 3.789700 27 H 4.377583 6.566135 7.349402 6.379935 4.101796 28 H 5.341290 7.368308 8.137316 7.221653 5.141708 29 H 7.701537 9.622914 10.303669 9.284346 7.275954 30 H 10.733807 12.089201 11.850791 10.186135 8.535600 31 H 11.303867 12.890223 12.750011 10.975073 9.061720 26 27 28 29 30 26 H 0.000000 27 H 2.264092 0.000000 28 H 3.811043 2.217539 0.000000 29 H 6.280477 4.532164 2.490904 0.000000 30 H 9.463239 7.629373 6.061170 4.593284 0.000000 31 H 9.732466 7.663406 6.333395 4.785529 1.802508 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.459131 -0.772858 -0.640220 2 8 0 -4.434404 -1.459012 0.064678 3 6 0 -3.354430 -0.622192 0.072193 4 6 0 -3.730614 0.614666 -0.439059 5 8 0 -5.044921 0.583924 -0.784327 6 6 0 -2.851535 1.663919 -0.526662 7 6 0 -1.552092 1.431598 -0.067822 8 6 0 -1.170174 0.197994 0.445182 9 6 0 -2.086790 -0.866306 0.516268 10 1 0 -1.777846 -1.824069 0.907774 11 6 0 0.226981 -0.073049 0.901444 12 8 0 0.589048 -1.214737 1.096461 13 6 0 1.096387 1.107700 1.140398 14 6 0 2.396866 1.281452 0.873164 15 6 0 3.417581 0.438601 0.236122 16 6 0 3.412147 -0.958691 0.214501 17 6 0 4.432013 -1.650142 -0.421669 18 6 0 5.470639 -0.971005 -1.042015 19 6 0 5.496753 0.416585 -1.013722 20 6 0 4.485863 1.109308 -0.371707 21 1 0 4.511931 2.191737 -0.344191 22 1 0 6.306894 0.956138 -1.485143 23 1 0 6.262265 -1.518961 -1.535169 24 1 0 4.416330 -2.731568 -0.424824 25 1 0 2.619228 -1.492916 0.711134 26 1 0 2.773382 2.272398 1.111723 27 1 0 0.575344 1.961393 1.556719 28 1 0 -0.825394 2.227909 -0.141627 29 1 0 -3.155360 2.617425 -0.931650 30 1 0 -5.584320 -1.217963 -1.630374 31 1 0 -6.383014 -0.808409 -0.067240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1933921 0.1448388 0.1378794 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1258.5198265168 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003532 -0.000327 -0.000179 Ang= -0.41 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523877929 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0056 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 0.000021208 -0.000122839 0.000028099 2 8 -0.000051090 0.000173377 -0.000019180 3 6 0.000053776 -0.000152023 0.000209209 4 6 0.000192180 0.000007234 -0.000144149 5 8 -0.000032445 0.000153464 0.000097765 6 6 -0.000192666 -0.000043295 -0.000095856 7 6 -0.000075350 -0.000020113 0.000261075 8 6 0.000390322 0.000137370 -0.000105495 9 6 -0.000246932 -0.000070675 -0.000143710 10 1 0.000021699 -0.000001932 0.000023397 11 6 0.000073931 -0.000016159 -0.000120731 12 8 -0.000260035 0.000056851 0.000030467 13 6 -0.000090266 0.000054605 -0.000039844 14 6 0.000057497 -0.000090242 0.000079679 15 6 0.000006679 0.000008133 -0.000100969 16 6 0.000002182 -0.000073039 0.000064333 17 6 0.000097019 0.000015643 -0.000053693 18 6 -0.000033276 -0.000010629 0.000049386 19 6 -0.000056144 -0.000008315 -0.000023126 20 6 -0.000027500 0.000005424 0.000006984 21 1 0.000013276 0.000006342 0.000003555 22 1 0.000014384 0.000018299 -0.000011807 23 1 0.000011377 -0.000002824 -0.000005812 24 1 -0.000004779 -0.000003893 0.000012089 25 1 0.000066738 0.000021088 0.000087809 26 1 0.000021910 0.000000608 -0.000003062 27 1 0.000002654 -0.000001409 0.000043825 28 1 -0.000001953 -0.000025252 -0.000090091 29 1 0.000034082 0.000032187 0.000017432 30 1 0.000011238 -0.000018249 -0.000031340 31 1 -0.000019716 -0.000029739 -0.000026238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390322 RMS 0.000092609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520562 RMS 0.000094257 Search for a local minimum. Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.71D-05 DEPred=-2.45D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.4935D-01 3.1519D-01 Trust test= 1.11D+00 RLast= 1.05D-01 DXMaxT set to 3.15D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00152 0.00534 0.00909 0.01274 0.01750 Eigenvalues --- 0.01752 0.01966 0.02011 0.02038 0.02044 Eigenvalues --- 0.02085 0.02087 0.02126 0.02141 0.02146 Eigenvalues --- 0.02156 0.02165 0.02171 0.02179 0.02198 Eigenvalues --- 0.02223 0.02246 0.02308 0.02343 0.02866 Eigenvalues --- 0.05073 0.07657 0.09861 0.11678 0.11933 Eigenvalues --- 0.15684 0.15956 0.15994 0.15997 0.16001 Eigenvalues --- 0.16004 0.16006 0.16010 0.16100 0.16258 Eigenvalues --- 0.21581 0.22004 0.22037 0.22482 0.23183 Eigenvalues --- 0.23470 0.23797 0.24474 0.24581 0.24811 Eigenvalues --- 0.24900 0.25178 0.31242 0.32930 0.33652 Eigenvalues --- 0.34210 0.34731 0.35007 0.35129 0.35151 Eigenvalues --- 0.35270 0.35283 0.35329 0.35379 0.35463 Eigenvalues --- 0.35490 0.35644 0.36147 0.38730 0.39077 Eigenvalues --- 0.41123 0.41498 0.41710 0.42115 0.44909 Eigenvalues --- 0.45030 0.45886 0.46213 0.46577 0.46960 Eigenvalues --- 0.47189 0.47710 0.48203 0.51037 0.52601 Eigenvalues --- 0.88954 1.01392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.39456585D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75290 -0.61973 -0.00436 -0.23435 0.10554 Iteration 1 RMS(Cart)= 0.03346979 RMS(Int)= 0.00029450 Iteration 2 RMS(Cart)= 0.00056785 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68431 -0.00001 -0.00008 0.00004 -0.00005 2.68427 R2 2.69456 0.00003 -0.00053 0.00014 -0.00040 2.69417 R3 2.06508 0.00003 0.00003 0.00008 0.00011 2.06519 R4 2.05549 0.00000 0.00022 -0.00009 0.00013 2.05562 R5 2.58186 0.00003 -0.00049 0.00024 -0.00025 2.58161 R6 2.62713 0.00010 0.00003 0.00014 0.00017 2.62730 R7 2.57981 -0.00012 0.00020 -0.00019 0.00001 2.57982 R8 2.56861 -0.00003 -0.00018 0.00014 -0.00003 2.56858 R9 2.59202 -0.00013 0.00014 -0.00021 -0.00007 2.59195 R10 2.64093 0.00009 -0.00011 0.00012 0.00002 2.64094 R11 2.04012 0.00002 0.00000 0.00002 0.00002 2.04014 R12 2.62584 -0.00014 0.00015 -0.00025 -0.00010 2.62574 R13 2.04200 -0.00002 -0.00001 0.00003 0.00003 2.04202 R14 2.65772 0.00019 -0.00031 0.00035 0.00005 2.65776 R15 2.82429 -0.00002 0.00033 -0.00028 0.00005 2.82434 R16 2.04058 0.00001 0.00003 0.00001 0.00003 2.04062 R17 2.29318 0.00011 -0.00073 0.00025 -0.00048 2.29269 R18 2.80746 0.00007 0.00162 -0.00021 0.00141 2.80887 R19 2.53029 0.00022 -0.00089 0.00002 -0.00087 2.52942 R20 2.04719 -0.00002 0.00018 -0.00002 0.00016 2.04736 R21 2.77608 0.00005 0.00088 -0.00022 0.00066 2.77674 R22 2.05333 0.00002 -0.00002 0.00006 0.00004 2.05337 R23 2.64084 0.00003 -0.00044 -0.00018 -0.00062 2.64022 R24 2.64597 -0.00002 -0.00008 -0.00013 -0.00021 2.64577 R25 2.62049 0.00002 0.00038 0.00000 0.00038 2.62086 R26 2.03597 -0.00006 0.00009 0.00002 0.00011 2.03608 R27 2.62175 -0.00006 -0.00002 -0.00005 -0.00007 2.62168 R28 2.04382 0.00001 -0.00003 -0.00002 -0.00005 2.04377 R29 2.62317 -0.00004 0.00023 -0.00005 0.00019 2.62336 R30 2.04416 0.00000 0.00001 -0.00001 0.00000 2.04416 R31 2.61435 -0.00003 0.00007 -0.00004 0.00003 2.61438 R32 2.04378 0.00001 0.00007 0.00001 0.00008 2.04386 R33 2.04675 0.00001 0.00001 -0.00002 -0.00001 2.04673 A1 1.87572 -0.00002 0.00016 -0.00021 -0.00006 1.87567 A2 1.91296 0.00005 0.00018 0.00010 0.00028 1.91324 A3 1.91298 -0.00001 -0.00012 -0.00006 -0.00017 1.91280 A4 1.90633 0.00001 0.00042 0.00001 0.00043 1.90676 A5 1.90824 -0.00001 0.00019 -0.00012 0.00008 1.90832 A6 1.94623 -0.00002 -0.00080 0.00026 -0.00054 1.94569 A7 1.85158 0.00002 0.00053 -0.00049 0.00004 1.85162 A8 1.90605 -0.00003 0.00005 -0.00011 -0.00006 1.90598 A9 2.24753 0.00003 0.00016 0.00004 0.00021 2.24774 A10 2.12937 0.00000 -0.00020 0.00005 -0.00015 2.12921 A11 1.91234 -0.00002 -0.00007 -0.00007 -0.00015 1.91219 A12 2.13015 -0.00001 0.00014 -0.00002 0.00011 2.13027 A13 2.24054 0.00002 -0.00005 0.00008 0.00003 2.24057 A14 1.85119 0.00003 0.00059 -0.00050 0.00009 1.85128 A15 2.03508 0.00003 -0.00003 0.00005 0.00002 2.03510 A16 2.11674 0.00003 -0.00038 0.00027 -0.00011 2.11663 A17 2.13137 -0.00005 0.00041 -0.00032 0.00009 2.13146 A18 2.12276 0.00000 -0.00011 -0.00001 -0.00012 2.12264 A19 2.07189 -0.00008 0.00057 -0.00040 0.00017 2.07205 A20 2.08818 0.00008 -0.00044 0.00041 -0.00004 2.08814 A21 2.10756 -0.00003 0.00017 0.00000 0.00017 2.10773 A22 2.13017 0.00016 -0.00027 0.00024 -0.00003 2.13014 A23 2.04497 -0.00013 0.00013 -0.00024 -0.00011 2.04486 A24 2.04139 0.00000 0.00004 -0.00007 -0.00003 2.04137 A25 2.14385 0.00003 -0.00046 0.00028 -0.00018 2.14367 A26 2.09794 -0.00003 0.00042 -0.00021 0.00021 2.09815 A27 2.09279 -0.00012 0.00063 0.00009 0.00071 2.09350 A28 2.03984 -0.00014 -0.00057 -0.00026 -0.00084 2.03901 A29 2.14992 0.00026 -0.00006 0.00018 0.00011 2.15003 A30 2.26453 0.00047 -0.00172 -0.00060 -0.00232 2.26221 A31 1.98958 -0.00022 -0.00047 0.00046 -0.00002 1.98956 A32 2.02815 -0.00025 0.00202 0.00012 0.00213 2.03029 A33 2.32806 0.00052 -0.00400 -0.00083 -0.00483 2.32324 A34 1.99443 -0.00026 0.00231 0.00027 0.00258 1.99702 A35 1.95810 -0.00027 0.00160 0.00058 0.00219 1.96028 A36 2.18668 0.00032 -0.00218 -0.00037 -0.00256 2.18412 A37 2.03033 -0.00025 0.00152 0.00026 0.00178 2.03211 A38 2.06599 -0.00007 0.00060 0.00009 0.00069 2.06668 A39 2.09764 0.00000 -0.00011 -0.00001 -0.00012 2.09752 A40 2.08463 0.00001 -0.00010 -0.00015 -0.00026 2.08437 A41 2.10076 -0.00001 0.00023 0.00016 0.00039 2.10115 A42 2.10788 0.00004 -0.00028 0.00001 -0.00027 2.10761 A43 2.08202 -0.00002 0.00009 0.00005 0.00014 2.08216 A44 2.09325 -0.00002 0.00019 -0.00007 0.00013 2.09338 A45 2.08782 -0.00005 0.00013 -0.00010 0.00003 2.08785 A46 2.09872 0.00003 0.00001 0.00004 0.00004 2.09876 A47 2.09658 0.00001 -0.00015 0.00007 -0.00008 2.09650 A48 2.09006 0.00002 0.00014 0.00012 0.00026 2.09032 A49 2.09890 0.00001 -0.00022 0.00006 -0.00016 2.09874 A50 2.09420 -0.00004 0.00007 -0.00018 -0.00011 2.09409 A51 2.11659 0.00005 -0.00054 -0.00012 -0.00066 2.11593 A52 2.07836 -0.00002 0.00016 0.00003 0.00019 2.07855 A53 2.08819 -0.00003 0.00038 0.00009 0.00047 2.08866 D1 -0.21681 -0.00007 0.00472 -0.00525 -0.00053 -0.21734 D2 1.85298 -0.00004 0.00542 -0.00531 0.00011 1.85309 D3 -2.28890 -0.00004 0.00447 -0.00496 -0.00049 -2.28939 D4 0.21377 0.00007 -0.00478 0.00538 0.00060 0.21437 D5 -1.86029 0.00002 -0.00532 0.00538 0.00006 -1.86023 D6 2.28890 0.00005 -0.00473 0.00513 0.00040 2.28930 D7 0.13878 0.00004 -0.00290 0.00315 0.00024 0.13902 D8 -3.02627 0.00002 -0.00253 0.00221 -0.00032 -3.02660 D9 -0.00534 0.00001 -0.00009 0.00021 0.00012 -0.00522 D10 3.11881 -0.00001 0.00043 -0.00064 -0.00021 3.11860 D11 -3.12537 0.00003 -0.00044 0.00108 0.00064 -3.12473 D12 -0.00122 0.00001 0.00008 0.00022 0.00031 -0.00091 D13 -3.10657 0.00001 -0.00021 0.00076 0.00056 -3.10601 D14 0.03568 0.00001 -0.00056 0.00062 0.00005 0.03573 D15 0.00891 -0.00001 0.00022 -0.00029 -0.00007 0.00883 D16 -3.13203 -0.00002 -0.00014 -0.00043 -0.00057 -3.13261 D17 -0.12994 -0.00005 0.00300 -0.00346 -0.00045 -0.13040 D18 3.03051 -0.00003 0.00244 -0.00253 -0.00010 3.03041 D19 -0.00578 0.00000 -0.00024 0.00020 -0.00004 -0.00582 D20 3.13477 0.00001 -0.00038 0.00053 0.00016 3.13492 D21 3.11485 -0.00002 0.00039 -0.00083 -0.00044 3.11441 D22 -0.02779 -0.00001 0.00025 -0.00049 -0.00024 -0.02804 D23 0.00487 -0.00001 0.00009 -0.00055 -0.00046 0.00441 D24 3.11762 -0.00002 0.00056 -0.00057 -0.00001 3.11762 D25 -3.13566 -0.00002 0.00023 -0.00089 -0.00066 -3.13632 D26 -0.02291 -0.00002 0.00070 -0.00090 -0.00020 -0.02311 D27 0.00288 0.00002 0.00021 0.00050 0.00070 0.00358 D28 3.10979 0.00002 0.00124 0.00059 0.00183 3.11162 D29 -3.10961 0.00002 -0.00028 0.00052 0.00024 -3.10937 D30 -0.00269 0.00003 0.00075 0.00062 0.00137 -0.00132 D31 -0.00966 -0.00001 -0.00036 -0.00006 -0.00042 -0.01008 D32 3.13130 0.00000 -0.00001 0.00008 0.00007 3.13137 D33 -3.11822 -0.00001 -0.00133 -0.00016 -0.00149 -3.11971 D34 0.02274 -0.00001 -0.00098 -0.00002 -0.00101 0.02174 D35 -2.89227 -0.00008 -0.00242 -0.00275 -0.00517 -2.89744 D36 0.28651 -0.00002 -0.00211 -0.00273 -0.00483 0.28167 D37 0.21583 -0.00007 -0.00142 -0.00266 -0.00408 0.21175 D38 -2.88858 -0.00001 -0.00111 -0.00263 -0.00374 -2.89232 D39 -2.46433 0.00006 0.01689 0.00477 0.02166 -2.44267 D40 0.62883 -0.00001 0.01234 0.00411 0.01645 0.64528 D41 0.71577 0.00013 0.01720 0.00480 0.02199 0.73777 D42 -2.47425 0.00006 0.01264 0.00414 0.01678 -2.45747 D43 0.03662 -0.00005 -0.00575 -0.00075 -0.00650 0.03012 D44 3.09309 -0.00011 -0.00710 -0.00019 -0.00728 3.08580 D45 -3.05566 0.00002 -0.00105 -0.00008 -0.00113 -3.05679 D46 0.00081 -0.00004 -0.00241 0.00048 -0.00192 -0.00111 D47 -0.47595 -0.00015 -0.03333 -0.00320 -0.03653 -0.51247 D48 2.68687 -0.00011 -0.02962 -0.00226 -0.03189 2.65498 D49 2.74945 -0.00009 -0.03203 -0.00375 -0.03577 2.71367 D50 -0.37092 -0.00006 -0.02833 -0.00281 -0.03114 -0.40205 D51 3.13992 0.00002 0.00286 0.00053 0.00338 -3.13988 D52 -0.02091 -0.00002 0.00389 0.00046 0.00435 -0.01656 D53 -0.02329 -0.00002 -0.00090 -0.00042 -0.00133 -0.02462 D54 3.09906 -0.00006 0.00013 -0.00050 -0.00036 3.09870 D55 -3.12960 0.00000 -0.00138 -0.00053 -0.00192 -3.13152 D56 0.00174 -0.00001 -0.00200 -0.00044 -0.00245 -0.00071 D57 0.03168 0.00003 0.00209 0.00035 0.00244 0.03412 D58 -3.12017 0.00002 0.00146 0.00044 0.00191 -3.11826 D59 0.00203 0.00001 -0.00077 0.00057 -0.00019 0.00183 D60 3.13566 -0.00001 -0.00016 -0.00035 -0.00051 3.13515 D61 -3.12015 0.00005 -0.00181 0.00065 -0.00116 -3.12131 D62 0.01349 0.00003 -0.00120 -0.00028 -0.00148 0.01201 D63 0.01176 0.00000 0.00128 -0.00063 0.00064 0.01240 D64 3.14080 0.00000 0.00022 -0.00026 -0.00004 3.14076 D65 -3.12183 0.00002 0.00067 0.00030 0.00096 -3.12087 D66 0.00721 0.00002 -0.00039 0.00067 0.00028 0.00749 D67 -0.00362 0.00000 -0.00010 0.00055 0.00045 -0.00317 D68 3.13054 -0.00001 -0.00070 0.00007 -0.00063 3.12991 D69 -3.13268 0.00001 0.00096 0.00018 0.00113 -3.13155 D70 0.00148 0.00000 0.00036 -0.00030 0.00005 0.00153 D71 -0.01840 -0.00002 -0.00160 -0.00041 -0.00201 -0.02042 D72 3.13350 -0.00001 -0.00096 -0.00051 -0.00147 3.13203 D73 3.13060 -0.00001 -0.00100 0.00006 -0.00093 3.12967 D74 -0.00068 0.00000 -0.00037 -0.00003 -0.00040 -0.00108 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.175421 0.001800 NO RMS Displacement 0.033513 0.001200 NO Predicted change in Energy=-7.481218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146651 -0.176717 -0.099411 2 8 0 0.147285 -0.402108 1.303046 3 6 0 1.431696 -0.194090 1.719369 4 6 0 2.176068 0.323134 0.665164 5 8 0 1.385065 0.445688 -0.433383 6 6 0 3.499646 0.655532 0.802776 7 6 0 4.067385 0.455075 2.063955 8 6 0 3.328429 -0.059954 3.121949 9 6 0 1.974771 -0.402831 2.954364 10 1 0 1.411376 -0.811246 3.780110 11 6 0 3.935363 -0.313428 4.464016 12 8 0 3.343043 -0.989804 5.278648 13 6 0 5.242533 0.336950 4.742718 14 6 0 6.316984 -0.144759 5.379216 15 6 0 6.623011 -1.445779 5.989786 16 6 0 5.681412 -2.312333 6.550573 17 6 0 6.085868 -3.518578 7.102735 18 6 0 7.424660 -3.882281 7.109600 19 6 0 8.372099 -3.022509 6.570794 20 6 0 7.973330 -1.813650 6.028915 21 1 0 8.714778 -1.140112 5.617001 22 1 0 9.419735 -3.291098 6.580588 23 1 0 7.731109 -4.824750 7.543150 24 1 0 5.345695 -4.175863 7.538397 25 1 0 4.642425 -2.027402 6.565138 26 1 0 7.168702 0.529754 5.396644 27 1 0 5.338483 1.330974 4.322604 28 1 0 5.113960 0.684338 2.204657 29 1 0 4.067383 1.050638 -0.026133 30 1 0 0.070388 -1.132065 -0.624592 31 1 0 -0.673092 0.488521 -0.361631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420452 0.000000 3 C 2.227016 1.366129 0.000000 4 C 2.225524 2.246960 1.390308 0.000000 5 O 1.425691 2.294786 2.246292 1.359232 0.000000 6 C 3.570596 3.550662 2.416282 1.371600 2.458368 7 C 4.522329 4.084229 2.736239 2.356078 3.664917 8 C 4.529293 3.680374 2.362798 2.740526 4.083224 9 C 3.566327 2.463038 1.365180 2.409975 3.541831 10 H 4.129508 2.810902 2.151267 3.402126 4.397056 11 C 5.932781 4.934484 3.716945 4.234572 5.573579 12 O 6.308847 5.134557 4.117630 4.936584 6.206578 13 C 7.048268 6.191858 4.893375 5.101945 6.456307 14 C 8.251628 7.399093 6.104338 6.291930 7.645832 15 C 8.979536 8.061626 6.837612 7.159326 8.501225 16 C 8.911606 7.862065 6.774037 7.339697 8.651064 17 C 9.915303 8.866541 7.854563 8.455034 9.726563 18 C 10.893596 9.939208 8.864139 9.314718 10.587946 19 C 10.965772 10.112529 8.927792 9.190244 10.483584 20 C 10.074365 9.250582 7.999258 8.181926 9.501112 21 H 10.344964 9.620644 8.314431 8.331656 9.635693 22 H 11.845329 11.053372 9.850465 10.026246 11.301118 23 H 11.727614 10.770935 9.748950 10.230634 11.474966 24 H 10.067737 8.952335 8.064428 8.805046 10.029686 25 H 8.249438 7.108972 6.095186 6.813049 8.105915 26 H 8.945106 8.180845 6.852703 6.881569 8.212596 27 H 6.984445 6.250588 4.936156 4.938976 6.247612 28 H 5.542951 5.163442 3.816570 3.336423 4.573933 29 H 4.109004 4.386839 3.397494 2.141081 2.779684 30 H 1.092849 2.062652 2.868293 2.866176 2.062582 31 H 1.087787 2.058492 3.037540 3.033047 2.059853 6 7 8 9 10 6 C 0.000000 7 C 1.397527 0.000000 8 C 2.433063 1.389482 0.000000 9 C 2.841603 2.430610 1.406428 0.000000 10 H 3.921330 3.406338 2.161645 1.079849 0.000000 11 C 3.812271 2.523552 1.494578 2.476079 2.661966 12 O 4.771277 3.598137 2.348656 2.760254 2.451293 13 C 4.319988 2.927576 2.539335 3.797862 4.113724 14 C 5.433383 4.051105 3.746186 4.980092 5.202531 15 C 6.409055 5.055356 4.582497 5.648687 5.696178 16 C 6.826822 5.513018 4.729187 5.506188 5.306782 17 C 7.987567 6.727072 5.950816 6.619515 6.341952 18 C 8.704798 7.452683 6.876820 7.685951 7.528369 19 C 8.398739 7.136929 6.790426 7.801736 7.818521 20 C 7.309120 6.010360 5.753348 6.886653 7.008650 21 H 7.321113 6.063581 6.033638 7.284292 7.538037 22 H 9.165503 7.942382 7.714045 8.770352 8.838900 23 H 9.662888 8.445176 7.850726 8.587534 8.379004 24 H 8.492283 7.283487 6.365147 6.827317 6.397205 25 H 6.458243 5.172428 4.177678 4.774233 4.435662 26 H 5.880597 4.553083 4.502188 5.814755 6.128480 27 H 4.028242 2.735761 2.723339 4.024019 4.506171 28 H 2.138249 1.080592 2.140915 3.405658 4.292779 29 H 1.079594 2.173284 3.419047 3.921092 5.000847 30 H 4.122220 5.071812 5.079450 4.119148 4.615471 31 H 4.335376 5.325101 5.333697 4.336071 4.815436 11 12 13 14 15 11 C 0.000000 12 O 1.213241 0.000000 13 C 1.486391 2.378141 0.000000 14 C 2.556982 3.093305 1.338513 0.000000 15 C 3.291450 3.387008 2.576630 1.469388 0.000000 16 C 3.376097 2.972347 3.237229 2.544485 1.397142 17 C 4.675521 4.152720 4.598477 3.795601 2.413229 18 C 5.648984 5.327138 5.307138 4.265003 2.798779 19 C 5.609123 5.576104 4.941863 3.731596 2.425481 20 C 4.583094 4.762476 3.706297 2.439424 1.400079 21 H 4.985537 5.384478 3.873315 2.607045 2.146599 22 H 6.589744 6.627004 5.830053 4.579280 3.402339 23 H 6.651374 6.252191 6.377975 5.346464 3.880498 24 H 5.134127 4.389539 5.309609 4.674962 3.388671 25 H 2.802206 2.102394 3.044914 2.784763 2.142904 26 H 3.469183 4.118087 2.043263 1.086598 2.133618 27 H 2.166287 3.206526 1.083415 2.061960 3.484231 28 H 2.736664 3.922795 2.564950 3.494638 4.598025 29 H 4.694629 5.729640 4.963091 5.975573 6.996757 30 H 6.442214 6.751203 7.597177 8.720117 9.315862 31 H 6.720703 7.080080 7.814856 9.067498 9.864843 16 17 18 19 20 16 C 0.000000 17 C 1.386901 0.000000 18 C 2.411672 1.387332 0.000000 19 C 2.782904 2.399146 1.388222 0.000000 20 C 2.402852 2.760866 2.397531 1.383470 0.000000 21 H 3.383336 3.843914 3.378128 2.137889 1.083084 22 H 3.864446 3.382167 2.147016 1.081562 2.139926 23 H 3.390974 2.146361 1.081723 2.145790 3.379098 24 H 2.135708 1.081518 2.142931 3.380178 3.842272 25 H 1.077447 2.143862 3.387896 3.860147 3.380555 26 H 3.408964 4.524629 4.739808 3.930059 2.557095 27 H 4.284289 5.639669 6.268772 5.762812 4.443262 28 H 5.309334 6.526889 7.088851 6.589335 5.388960 29 H 7.560934 8.704756 9.301810 8.867951 7.753978 30 H 9.184749 10.079336 11.021194 11.147455 10.353270 31 H 9.798116 10.837765 11.853134 11.924820 10.995439 21 22 23 24 25 21 H 0.000000 22 H 2.460123 0.000000 23 H 4.272495 2.475899 0.000000 24 H 4.925268 4.277618 2.472099 0.000000 25 H 4.274377 4.941645 4.280377 2.461241 0.000000 26 H 2.286341 4.589965 5.796076 5.482088 3.779749 27 H 4.379623 6.566480 7.347755 6.377040 4.097822 28 H 5.285697 7.313861 8.105493 7.219698 5.156518 29 H 7.631685 9.547099 10.258514 9.282915 7.297250 30 H 10.662224 11.999430 11.791292 10.184692 8.567227 31 H 11.248492 12.819714 12.702244 10.972362 9.086514 26 27 28 29 30 26 H 0.000000 27 H 2.268307 0.000000 28 H 3.799296 2.225815 0.000000 29 H 6.268653 4.539361 2.491169 0.000000 30 H 9.455316 7.635060 6.061484 4.593290 0.000000 31 H 9.728987 7.667518 6.333573 4.785461 1.802278 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.443484 -0.768895 -0.664841 2 8 0 -4.423622 -1.460749 0.041492 3 6 0 -3.343847 -0.624136 0.063288 4 6 0 -3.716700 0.617004 -0.440209 5 8 0 -5.028681 0.588955 -0.794367 6 6 0 -2.837336 1.667103 -0.512980 7 6 0 -1.541026 1.431261 -0.047103 8 6 0 -1.162639 0.193665 0.458702 9 6 0 -2.079314 -0.871535 0.514359 10 1 0 -1.773102 -1.832393 0.900442 11 6 0 0.230811 -0.080305 0.924533 12 8 0 0.591082 -1.222490 1.118363 13 6 0 1.098806 1.100141 1.174511 14 6 0 2.395730 1.280027 0.896575 15 6 0 3.407993 0.440813 0.240720 16 6 0 3.419611 -0.956276 0.244637 17 6 0 4.429537 -1.646934 -0.408460 18 6 0 5.440744 -0.966418 -1.071069 19 6 0 5.449996 0.421770 -1.068025 20 6 0 4.450064 1.113856 -0.408371 21 1 0 4.463705 2.196817 -0.399441 22 1 0 6.239448 0.962475 -1.572189 23 1 0 6.224866 -1.513376 -1.577145 24 1 0 4.427948 -2.728314 -0.391275 25 1 0 2.647537 -1.490580 0.773137 26 1 0 2.774166 2.269264 1.139249 27 1 0 0.577724 1.946866 1.604997 28 1 0 -0.813923 2.228222 -0.109181 29 1 0 -3.138763 2.623906 -0.911972 30 1 0 -5.562127 -1.205824 -1.659494 31 1 0 -6.371392 -0.809636 -0.098619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1744793 0.1456759 0.1388739 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.2257568520 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001712 -0.000308 -0.000154 Ang= -0.20 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523885807 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0056 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 -0.000122977 -0.000104626 0.000016190 2 8 -0.000127949 0.000105376 -0.000017479 3 6 0.000188588 -0.000100462 0.000197901 4 6 0.000142622 0.000002978 -0.000086519 5 8 0.000036534 0.000159269 0.000005835 6 6 -0.000170838 -0.000037785 -0.000123369 7 6 -0.000074884 -0.000020602 0.000254324 8 6 0.000346449 0.000046008 -0.000049496 9 6 -0.000298680 -0.000043797 -0.000159503 10 1 0.000047960 0.000012297 0.000025665 11 6 0.000192214 0.000151713 -0.000149742 12 8 -0.000110307 -0.000111556 0.000182121 13 6 -0.000226213 0.000022672 -0.000089739 14 6 0.000075044 -0.000117889 0.000060318 15 6 0.000014123 0.000070043 0.000015021 16 6 -0.000007193 -0.000059965 0.000021400 17 6 0.000107302 0.000052159 0.000000699 18 6 -0.000090100 -0.000005695 -0.000036315 19 6 -0.000020699 -0.000001047 -0.000026591 20 6 -0.000006012 -0.000039094 -0.000002751 21 1 0.000007895 0.000005414 -0.000002427 22 1 0.000000751 0.000043363 0.000016406 23 1 -0.000004635 0.000000029 -0.000009479 24 1 -0.000016219 -0.000021428 0.000002506 25 1 -0.000026262 -0.000002646 -0.000016483 26 1 -0.000006598 0.000028259 -0.000006569 27 1 0.000049303 -0.000013028 0.000026624 28 1 0.000001985 -0.000003389 -0.000076712 29 1 0.000037037 0.000024038 0.000032744 30 1 0.000054351 -0.000018783 0.000013524 31 1 0.000007407 -0.000021827 -0.000018102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346449 RMS 0.000094742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237100 RMS 0.000048361 Search for a local minimum. Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.88D-06 DEPred=-7.48D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-02 DXNew= 5.3009D-01 2.4051D-01 Trust test= 1.05D+00 RLast= 8.02D-02 DXMaxT set to 3.15D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00193 0.00434 0.00853 0.01235 0.01743 Eigenvalues --- 0.01772 0.01956 0.02012 0.02036 0.02051 Eigenvalues --- 0.02085 0.02091 0.02130 0.02142 0.02148 Eigenvalues --- 0.02156 0.02167 0.02170 0.02184 0.02202 Eigenvalues --- 0.02225 0.02244 0.02317 0.02361 0.02955 Eigenvalues --- 0.05090 0.07655 0.09889 0.11685 0.11942 Eigenvalues --- 0.15661 0.15984 0.15997 0.15998 0.16003 Eigenvalues --- 0.16004 0.16008 0.16037 0.16121 0.16498 Eigenvalues --- 0.21725 0.22000 0.22032 0.22461 0.23088 Eigenvalues --- 0.23470 0.23847 0.24342 0.24537 0.24781 Eigenvalues --- 0.24940 0.25189 0.31557 0.33615 0.33928 Eigenvalues --- 0.34476 0.34727 0.35012 0.35129 0.35151 Eigenvalues --- 0.35276 0.35284 0.35320 0.35389 0.35467 Eigenvalues --- 0.35503 0.35687 0.36259 0.38839 0.39114 Eigenvalues --- 0.41176 0.41481 0.41719 0.42176 0.44832 Eigenvalues --- 0.45030 0.45884 0.46330 0.46649 0.47019 Eigenvalues --- 0.47293 0.47696 0.48265 0.51463 0.53235 Eigenvalues --- 0.92355 1.06125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.44267549D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50710 -0.58914 0.14275 -0.34063 0.27992 Iteration 1 RMS(Cart)= 0.00736551 RMS(Int)= 0.00002506 Iteration 2 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68427 -0.00001 -0.00027 -0.00001 -0.00029 2.68398 R2 2.69417 0.00011 -0.00023 0.00014 -0.00009 2.69407 R3 2.06519 0.00001 0.00033 0.00000 0.00033 2.06551 R4 2.05562 -0.00002 -0.00002 -0.00018 -0.00020 2.05542 R5 2.58161 0.00011 0.00015 0.00018 0.00034 2.58195 R6 2.62730 0.00007 0.00048 -0.00008 0.00040 2.62771 R7 2.57982 -0.00014 -0.00020 -0.00010 -0.00030 2.57951 R8 2.56858 0.00001 0.00011 0.00008 0.00019 2.56877 R9 2.59195 -0.00010 -0.00018 -0.00006 -0.00024 2.59171 R10 2.64094 0.00011 0.00023 0.00005 0.00029 2.64123 R11 2.04014 0.00000 0.00006 -0.00004 0.00002 2.04016 R12 2.62574 -0.00013 -0.00022 -0.00009 -0.00031 2.62543 R13 2.04202 -0.00001 -0.00002 0.00000 -0.00002 2.04200 R14 2.65776 0.00017 0.00035 0.00006 0.00042 2.65818 R15 2.82434 -0.00004 0.00021 -0.00020 0.00002 2.82436 R16 2.04062 -0.00001 0.00004 -0.00005 -0.00001 2.04061 R17 2.29269 0.00024 -0.00007 0.00009 0.00002 2.29271 R18 2.80887 -0.00015 0.00038 -0.00029 0.00009 2.80896 R19 2.52942 0.00004 -0.00006 0.00002 -0.00003 2.52939 R20 2.04736 -0.00002 0.00001 0.00000 0.00000 2.04736 R21 2.77674 -0.00007 0.00009 -0.00001 0.00008 2.77682 R22 2.05337 0.00001 0.00006 -0.00005 0.00001 2.05339 R23 2.64022 0.00003 -0.00001 0.00014 0.00014 2.64035 R24 2.64577 -0.00003 -0.00004 -0.00012 -0.00017 2.64560 R25 2.62086 -0.00004 -0.00005 -0.00011 -0.00016 2.62070 R26 2.03608 0.00003 0.00003 0.00004 0.00006 2.03614 R27 2.62168 -0.00008 0.00016 -0.00028 -0.00012 2.62156 R28 2.04377 0.00003 0.00005 0.00004 0.00009 2.04386 R29 2.62336 0.00001 -0.00006 0.00000 -0.00006 2.62330 R30 2.04416 -0.00001 0.00002 -0.00005 -0.00003 2.04413 R31 2.61438 -0.00005 0.00008 -0.00011 -0.00003 2.61435 R32 2.04386 -0.00001 0.00006 -0.00010 -0.00003 2.04382 R33 2.04673 0.00001 0.00003 0.00000 0.00003 2.04676 A1 1.87567 0.00000 -0.00034 -0.00019 -0.00059 1.87508 A2 1.91324 0.00001 0.00006 0.00009 0.00017 1.91341 A3 1.91280 0.00000 0.00020 -0.00010 0.00011 1.91291 A4 1.90676 -0.00001 0.00000 -0.00018 -0.00017 1.90659 A5 1.90832 -0.00001 0.00029 -0.00008 0.00022 1.90854 A6 1.94569 0.00002 -0.00022 0.00044 0.00022 1.94591 A7 1.85162 0.00000 -0.00063 -0.00048 -0.00116 1.85045 A8 1.90598 -0.00001 -0.00030 -0.00008 -0.00040 1.90559 A9 2.24774 -0.00001 0.00031 -0.00002 0.00030 2.24804 A10 2.12921 0.00003 -0.00003 0.00008 0.00006 2.12927 A11 1.91219 0.00000 -0.00032 -0.00001 -0.00035 1.91184 A12 2.13027 -0.00003 -0.00010 0.00000 -0.00010 2.13017 A13 2.24057 0.00003 0.00041 0.00000 0.00042 2.24100 A14 1.85128 0.00000 -0.00059 -0.00051 -0.00115 1.85013 A15 2.03510 0.00002 0.00010 -0.00005 0.00005 2.03515 A16 2.11663 0.00004 0.00017 0.00014 0.00032 2.11694 A17 2.13146 -0.00006 -0.00027 -0.00009 -0.00036 2.13109 A18 2.12264 0.00001 0.00001 0.00004 0.00006 2.12270 A19 2.07205 -0.00008 -0.00045 0.00001 -0.00044 2.07162 A20 2.08814 0.00007 0.00043 -0.00005 0.00037 2.08852 A21 2.10773 -0.00004 -0.00005 -0.00002 -0.00007 2.10765 A22 2.13014 0.00015 0.00089 -0.00022 0.00067 2.13081 A23 2.04486 -0.00011 -0.00083 0.00025 -0.00057 2.04429 A24 2.04137 0.00001 0.00007 -0.00005 0.00002 2.04138 A25 2.14367 0.00005 -0.00002 0.00027 0.00025 2.14392 A26 2.09815 -0.00006 -0.00005 -0.00022 -0.00027 2.09788 A27 2.09350 -0.00002 0.00001 0.00005 0.00006 2.09356 A28 2.03901 0.00010 -0.00001 0.00033 0.00032 2.03933 A29 2.15003 -0.00008 -0.00004 -0.00036 -0.00041 2.14962 A30 2.26221 -0.00014 -0.00006 -0.00018 -0.00023 2.26198 A31 1.98956 0.00013 -0.00005 0.00011 0.00006 1.98962 A32 2.03029 0.00002 0.00016 0.00005 0.00022 2.03051 A33 2.32324 -0.00009 -0.00002 -0.00034 -0.00037 2.32287 A34 1.99702 0.00002 0.00022 -0.00005 0.00017 1.99718 A35 1.96028 0.00007 -0.00014 0.00033 0.00019 1.96047 A36 2.18412 -0.00001 -0.00001 0.00002 0.00001 2.18413 A37 2.03211 0.00001 0.00009 0.00001 0.00010 2.03221 A38 2.06668 0.00000 -0.00007 -0.00001 -0.00008 2.06661 A39 2.09752 -0.00001 0.00004 -0.00003 0.00001 2.09753 A40 2.08437 0.00001 0.00045 0.00003 0.00049 2.08486 A41 2.10115 0.00001 -0.00048 -0.00001 -0.00049 2.10065 A42 2.10761 0.00001 0.00008 -0.00001 0.00006 2.10768 A43 2.08216 -0.00001 -0.00006 0.00002 -0.00004 2.08212 A44 2.09338 -0.00001 -0.00002 0.00000 -0.00002 2.09336 A45 2.08785 0.00000 -0.00015 0.00008 -0.00007 2.08778 A46 2.09876 -0.00001 0.00002 -0.00005 -0.00004 2.09873 A47 2.09650 0.00000 0.00013 -0.00003 0.00010 2.09659 A48 2.09032 0.00001 0.00006 -0.00002 0.00005 2.09037 A49 2.09874 0.00003 0.00020 0.00007 0.00027 2.09901 A50 2.09409 -0.00003 -0.00026 -0.00006 -0.00032 2.09377 A51 2.11593 -0.00001 0.00006 -0.00002 0.00003 2.11596 A52 2.07855 0.00001 0.00005 0.00000 0.00004 2.07859 A53 2.08866 0.00000 -0.00010 0.00003 -0.00007 2.08859 D1 -0.21734 -0.00005 -0.00870 -0.00486 -0.01356 -0.23090 D2 1.85309 -0.00006 -0.00886 -0.00514 -0.01400 1.83909 D3 -2.28939 -0.00003 -0.00896 -0.00460 -0.01354 -2.30293 D4 0.21437 0.00005 0.00867 0.00490 0.01356 0.22793 D5 -1.86023 0.00005 0.00878 0.00500 0.01379 -1.84644 D6 2.28930 0.00005 0.00887 0.00462 0.01348 2.30278 D7 0.13902 0.00003 0.00545 0.00300 0.00844 0.14746 D8 -3.02660 0.00002 0.00438 0.00224 0.00661 -3.01998 D9 -0.00522 0.00000 -0.00006 0.00005 -0.00001 -0.00522 D10 3.11860 -0.00001 -0.00083 -0.00054 -0.00137 3.11723 D11 -3.12473 0.00001 0.00092 0.00075 0.00167 -3.12306 D12 -0.00091 0.00001 0.00015 0.00016 0.00030 -0.00061 D13 -3.10601 0.00001 0.00085 0.00061 0.00147 -3.10454 D14 0.03573 0.00000 0.00048 0.00049 0.00096 0.03670 D15 0.00883 -0.00001 -0.00034 -0.00023 -0.00057 0.00826 D16 -3.13261 -0.00001 -0.00072 -0.00036 -0.00108 -3.13368 D17 -0.13040 -0.00003 -0.00533 -0.00306 -0.00838 -0.13878 D18 3.03041 -0.00002 -0.00449 -0.00242 -0.00690 3.02351 D19 -0.00582 0.00000 0.00027 -0.00015 0.00012 -0.00569 D20 3.13492 0.00001 0.00036 0.00019 0.00055 3.13548 D21 3.11441 -0.00001 -0.00066 -0.00087 -0.00153 3.11288 D22 -0.02804 0.00000 -0.00057 -0.00053 -0.00110 -0.02913 D23 0.00441 0.00000 -0.00050 0.00025 -0.00025 0.00416 D24 3.11762 -0.00001 -0.00075 0.00032 -0.00043 3.11719 D25 -3.13632 -0.00001 -0.00059 -0.00010 -0.00068 -3.13700 D26 -0.02311 -0.00002 -0.00084 -0.00002 -0.00086 -0.02397 D27 0.00358 0.00000 0.00031 -0.00034 -0.00003 0.00355 D28 3.11162 0.00001 0.00082 0.00017 0.00100 3.11262 D29 -3.10937 0.00001 0.00058 -0.00042 0.00016 -3.10921 D30 -0.00132 0.00002 0.00109 0.00009 0.00119 -0.00014 D31 -0.01008 0.00001 0.00012 0.00033 0.00044 -0.00963 D32 3.13137 0.00001 0.00048 0.00045 0.00093 3.13230 D33 -3.11971 -0.00001 -0.00040 -0.00016 -0.00056 -3.12027 D34 0.02174 -0.00001 -0.00004 -0.00004 -0.00007 0.02166 D35 -2.89744 -0.00002 -0.00361 0.00007 -0.00354 -2.90098 D36 0.28167 -0.00002 -0.00244 -0.00039 -0.00283 0.27884 D37 0.21175 -0.00001 -0.00310 0.00057 -0.00254 0.20922 D38 -2.89232 -0.00001 -0.00193 0.00010 -0.00183 -2.89415 D39 -2.44267 0.00000 0.00010 0.00206 0.00217 -2.44051 D40 0.64528 0.00001 0.00178 0.00162 0.00340 0.64868 D41 0.73777 0.00000 0.00131 0.00157 0.00288 0.74065 D42 -2.45747 0.00001 0.00300 0.00113 0.00412 -2.45335 D43 0.03012 0.00002 0.00099 0.00040 0.00139 0.03151 D44 3.08580 0.00002 0.00194 -0.00068 0.00127 3.08707 D45 -3.05679 0.00001 -0.00071 0.00085 0.00013 -3.05666 D46 -0.00111 0.00001 0.00025 -0.00023 0.00002 -0.00110 D47 -0.51247 0.00002 0.00818 -0.00097 0.00721 -0.50526 D48 2.65498 0.00000 0.00723 -0.00190 0.00533 2.66032 D49 2.71367 0.00002 0.00722 0.00010 0.00733 2.72100 D50 -0.40205 0.00000 0.00627 -0.00083 0.00545 -0.39661 D51 -3.13988 -0.00002 -0.00072 -0.00117 -0.00189 3.14142 D52 -0.01656 -0.00001 -0.00035 -0.00150 -0.00184 -0.01840 D53 -0.02462 0.00000 0.00025 -0.00022 0.00003 -0.02459 D54 3.09870 0.00001 0.00063 -0.00056 0.00007 3.09877 D55 -3.13152 0.00002 0.00016 0.00126 0.00143 -3.13009 D56 -0.00071 0.00002 0.00032 0.00105 0.00137 0.00066 D57 0.03412 0.00000 -0.00071 0.00039 -0.00032 0.03380 D58 -3.11826 0.00000 -0.00055 0.00018 -0.00037 -3.11863 D59 0.00183 -0.00001 0.00038 -0.00060 -0.00022 0.00161 D60 3.13515 0.00001 0.00025 0.00012 0.00037 3.13553 D61 -3.12131 -0.00002 -0.00002 -0.00027 -0.00028 -3.12159 D62 0.01201 -0.00001 -0.00014 0.00046 0.00031 0.01233 D63 0.01240 0.00001 -0.00057 0.00126 0.00069 0.01309 D64 3.14076 0.00000 -0.00054 0.00045 -0.00009 3.14067 D65 -3.12087 0.00000 -0.00044 0.00053 0.00009 -3.12078 D66 0.00749 -0.00001 -0.00041 -0.00028 -0.00069 0.00680 D67 -0.00317 -0.00001 0.00012 -0.00108 -0.00097 -0.00414 D68 3.12991 -0.00002 -0.00004 -0.00132 -0.00136 3.12856 D69 -3.13155 0.00000 0.00009 -0.00027 -0.00019 -3.13173 D70 0.00153 -0.00001 -0.00006 -0.00051 -0.00057 0.00096 D71 -0.02042 0.00001 0.00053 0.00026 0.00079 -0.01963 D72 3.13203 0.00001 0.00037 0.00047 0.00084 3.13287 D73 3.12967 0.00002 0.00068 0.00050 0.00117 3.13084 D74 -0.00108 0.00001 0.00052 0.00071 0.00123 0.00015 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.033818 0.001800 NO RMS Displacement 0.007370 0.001200 NO Predicted change in Energy=-1.222478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148477 -0.184780 -0.095840 2 8 0 0.146358 -0.398249 1.308325 3 6 0 1.431713 -0.191828 1.723117 4 6 0 2.175362 0.323511 0.667199 5 8 0 1.382483 0.446044 -0.430122 6 6 0 3.499067 0.655581 0.803112 7 6 0 4.067994 0.456755 2.064181 8 6 0 3.329934 -0.056105 3.123637 9 6 0 1.975688 -0.398457 2.957894 10 1 0 1.412864 -0.804417 3.785232 11 6 0 3.936937 -0.306954 4.466177 12 8 0 3.343048 -0.978670 5.283535 13 6 0 5.245951 0.340776 4.742619 14 6 0 6.319919 -0.142958 5.378358 15 6 0 6.623508 -1.444834 5.988417 16 6 0 5.679356 -2.313258 6.542154 17 6 0 6.081345 -3.521063 7.092490 18 6 0 7.420028 -3.884805 7.104342 19 6 0 8.369915 -3.023051 6.573144 20 6 0 7.973564 -1.812738 6.032781 21 1 0 8.716918 -1.138082 5.626124 22 1 0 9.417686 -3.290819 6.587864 23 1 0 7.724463 -4.828529 7.536543 24 1 0 5.339110 -4.179916 7.522354 25 1 0 4.640114 -2.028965 6.552906 26 1 0 7.173003 0.529850 5.395343 27 1 0 5.343248 1.334628 4.322400 28 1 0 5.114903 0.685596 2.202990 29 1 0 4.066379 1.049654 -0.026594 30 1 0 0.083183 -1.145294 -0.613382 31 1 0 -0.676275 0.470625 -0.366537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420301 0.000000 3 C 2.226061 1.366309 0.000000 4 C 2.224602 2.246962 1.390522 0.000000 5 O 1.425642 2.294131 2.246273 1.359333 0.000000 6 C 3.569422 3.550557 2.416291 1.371472 2.458597 7 C 4.521048 4.084309 2.736232 2.356134 3.665192 8 C 4.528053 3.680704 2.362863 2.740663 4.083372 9 C 3.565060 2.463235 1.365020 2.410061 3.541713 10 H 4.128601 2.811419 2.151265 3.402316 4.397020 11 C 5.931218 4.934455 3.716689 4.234721 5.573687 12 O 6.306602 5.134006 4.116905 4.936570 6.206409 13 C 7.047776 6.192446 4.893820 5.102731 6.457145 14 C 8.249563 7.398865 6.103911 6.292055 7.646152 15 C 8.973959 8.059285 6.835023 7.157402 8.499494 16 C 8.898540 7.853298 6.765062 7.331140 8.642309 17 C 9.899586 8.856218 7.844301 8.445224 9.716323 18 C 10.881557 9.932581 8.857516 9.308773 10.581888 19 C 10.960072 10.111122 8.926210 9.189784 10.483537 20 C 10.071854 9.251293 7.999774 8.183653 9.503345 21 H 10.347360 9.625240 8.318839 8.337814 9.642692 22 H 11.842196 11.054321 9.851156 10.028404 11.304015 23 H 11.713806 10.763167 9.741336 10.223694 11.467763 24 H 10.046924 8.937552 8.050078 8.791093 10.014803 25 H 8.232961 7.096387 6.082415 6.800786 8.093238 26 H 8.944706 8.181615 6.853355 6.882902 8.214207 27 H 6.986779 6.252613 4.938263 4.941492 6.250096 28 H 5.541440 5.163486 3.816548 3.336264 4.574016 29 H 4.108355 4.386913 3.397681 2.141163 2.780374 30 H 1.093023 2.062771 2.861268 2.859106 2.062552 31 H 1.087680 2.058357 3.041235 3.036789 2.059886 6 7 8 9 10 6 C 0.000000 7 C 1.397678 0.000000 8 C 2.433093 1.389319 0.000000 9 C 2.841613 2.430608 1.406648 0.000000 10 H 3.921336 3.406213 2.161674 1.079843 0.000000 11 C 3.812643 2.523888 1.494587 2.475840 2.661221 12 O 4.771720 3.598644 2.348714 2.759515 2.449671 13 C 4.320929 2.928321 2.539633 3.798201 4.113468 14 C 5.433944 4.051493 3.745840 4.979585 5.201420 15 C 6.407906 5.054337 4.580738 5.646343 5.693414 16 C 6.819404 5.506515 4.722370 5.498230 5.299073 17 C 7.979272 6.720157 5.943735 6.610746 6.333470 18 C 8.700261 7.449061 6.872687 7.680396 7.522719 19 C 8.399450 7.137669 6.789939 7.800298 7.816351 20 C 7.311851 6.012809 5.754318 6.886917 7.007923 21 H 7.328346 6.069880 6.037608 7.287707 7.539856 22 H 9.168832 7.945264 7.715242 8.770733 8.838219 23 H 9.657563 8.441016 7.846124 8.581257 8.372699 24 H 8.480331 7.273659 6.355417 6.815154 6.385569 25 H 6.447395 5.162826 4.167569 4.762544 4.424328 26 H 5.882364 4.554456 4.502574 5.815066 6.127963 27 H 4.030818 2.737971 2.724812 4.025657 4.506881 28 H 2.138104 1.080580 2.140987 3.405836 4.292868 29 H 1.079606 2.173217 3.418920 3.921121 5.000874 30 H 4.113133 5.061089 5.068830 4.110152 4.607825 31 H 4.340019 5.330729 5.339333 4.340514 4.819483 11 12 13 14 15 11 C 0.000000 12 O 1.213252 0.000000 13 C 1.486437 2.377934 0.000000 14 C 2.556868 3.093407 1.338495 0.000000 15 C 3.290843 3.387563 2.576447 1.469428 0.000000 16 C 3.372086 2.970452 3.235748 2.544591 1.397214 17 C 4.671884 4.151427 4.597127 3.795623 2.413222 18 C 5.647376 5.327544 5.306588 4.265053 2.798784 19 C 5.609615 5.577811 4.942196 3.731612 2.425409 20 C 4.584321 4.764317 3.707022 2.439463 1.399991 21 H 4.988434 5.387138 3.874947 2.607156 2.146560 22 H 6.591177 6.629368 5.830675 4.579092 3.402121 23 H 6.649597 6.252540 6.377362 5.346502 3.880488 24 H 5.128952 4.386861 5.307755 4.675012 3.388704 25 H 2.795392 2.096855 3.043000 2.785377 2.143293 26 H 3.469253 4.117850 2.043362 1.086606 2.133790 27 H 2.166374 3.205609 1.083417 2.062085 3.484263 28 H 2.737658 3.924157 2.566279 3.495930 4.598269 29 H 4.694905 5.730165 4.963798 5.976142 6.995837 30 H 6.430874 6.740038 7.586127 8.706463 9.297812 31 H 6.726178 7.083695 7.822602 9.073424 9.866167 16 17 18 19 20 16 C 0.000000 17 C 1.386815 0.000000 18 C 2.411587 1.387271 0.000000 19 C 2.782781 2.399018 1.388191 0.000000 20 C 2.402784 2.760770 2.397521 1.383453 0.000000 21 H 3.383331 3.843835 3.378097 2.137842 1.083100 22 H 3.864301 3.382133 2.147139 1.081545 2.139702 23 H 3.390849 2.146273 1.081709 2.145810 3.379105 24 H 2.135643 1.081566 2.142906 3.380106 3.842227 25 H 1.077480 2.143515 3.387646 3.860055 3.380706 26 H 3.410194 4.525695 4.740346 3.929748 2.556354 27 H 4.283381 5.638787 6.268548 5.763326 4.444084 28 H 5.304722 6.522055 7.086989 6.591465 5.392673 29 H 7.553762 8.696718 9.297640 8.869267 7.757281 30 H 9.158765 10.050009 10.995339 11.128434 10.338040 31 H 9.791530 10.827561 11.846262 11.924701 10.999306 21 22 23 24 25 21 H 0.000000 22 H 2.459735 0.000000 23 H 4.272478 2.476197 0.000000 24 H 4.925245 4.277680 2.472005 0.000000 25 H 4.274684 4.941527 4.279990 2.460695 0.000000 26 H 2.284498 4.588923 5.796643 5.483543 3.781932 27 H 4.381283 6.567201 7.347476 6.375729 4.096744 28 H 5.293219 7.317987 8.103220 7.212428 5.149372 29 H 7.639825 9.551295 10.253568 9.271185 7.286761 30 H 10.652364 11.983077 11.763360 10.150069 8.538277 31 H 11.257531 12.821864 12.692994 10.956596 9.076929 26 27 28 29 30 26 H 0.000000 27 H 2.268674 0.000000 28 H 3.801467 2.228291 0.000000 29 H 6.270464 4.541514 2.490580 0.000000 30 H 9.443327 7.627596 6.049984 4.585626 0.000000 31 H 9.737245 7.679015 6.339276 4.789948 1.802471 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.437287 -0.774970 -0.669713 2 8 0 -4.422144 -1.460020 0.049622 3 6 0 -3.342056 -0.623411 0.066754 4 6 0 -3.715460 0.615263 -0.442959 5 8 0 -5.027755 0.584719 -0.796138 6 6 0 -2.836735 1.665421 -0.520068 7 6 0 -1.540416 1.432529 -0.052285 8 6 0 -1.161616 0.197796 0.459724 9 6 0 -2.077922 -0.867752 0.520125 10 1 0 -1.771397 -1.826194 0.911907 11 6 0 0.231176 -0.073623 0.929032 12 8 0 0.590441 -1.214533 1.132095 13 6 0 1.099939 1.107839 1.171714 14 6 0 2.396778 1.285185 0.891848 15 6 0 3.407287 0.441641 0.238759 16 6 0 3.412572 -0.955559 0.242100 17 6 0 4.420088 -1.650479 -0.410014 18 6 0 5.435027 -0.974392 -1.071320 19 6 0 5.450882 0.413703 -1.067207 20 6 0 4.453148 1.110092 -0.408792 21 1 0 4.471605 2.192997 -0.399753 22 1 0 6.243837 0.951264 -1.569193 23 1 0 6.217268 -1.524779 -1.576560 24 1 0 4.413339 -2.731899 -0.393552 25 1 0 2.637607 -1.487052 0.769269 26 1 0 2.776554 2.275108 1.129622 27 1 0 0.579847 1.956906 1.598776 28 1 0 -0.813992 2.229785 -0.118207 29 1 0 -3.138267 2.620439 -0.923268 30 1 0 -5.541644 -1.213759 -1.665341 31 1 0 -6.371521 -0.819851 -0.114520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1720855 0.1458048 0.1390147 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.3752136822 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001985 0.000005 0.000124 Ang= 0.23 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523889408 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0056 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 -0.000122042 -0.000068163 0.000016262 2 8 -0.000094399 0.000058638 -0.000003156 3 6 0.000144982 -0.000044841 0.000065086 4 6 0.000022536 -0.000022442 -0.000028269 5 8 0.000068403 0.000116322 -0.000016112 6 6 -0.000064375 -0.000002729 -0.000057812 7 6 -0.000030684 -0.000009606 0.000113998 8 6 0.000118076 -0.000002368 0.000041700 9 6 -0.000163497 -0.000017872 -0.000082800 10 1 0.000034819 0.000001644 0.000017205 11 6 0.000237949 0.000226833 -0.000177769 12 8 -0.000179964 -0.000091934 0.000102727 13 6 -0.000248252 0.000014136 -0.000091870 14 6 0.000088357 -0.000165658 0.000103645 15 6 -0.000097247 0.000104648 -0.000075157 16 6 -0.000015309 -0.000079563 0.000066851 17 6 0.000033148 -0.000010962 -0.000052148 18 6 0.000000724 0.000005964 0.000063229 19 6 0.000006242 0.000009483 -0.000011297 20 6 0.000033036 -0.000014729 -0.000000863 21 1 0.000000639 0.000006811 0.000011397 22 1 0.000003874 -0.000010128 -0.000014163 23 1 0.000011100 -0.000007712 -0.000016583 24 1 0.000005124 0.000001385 0.000001235 25 1 0.000060573 0.000021849 0.000017312 26 1 -0.000011208 0.000013815 0.000003731 27 1 0.000054311 -0.000017815 -0.000007616 28 1 0.000010540 -0.000000105 -0.000023671 29 1 0.000017397 0.000009553 0.000020402 30 1 0.000052476 -0.000009352 0.000015301 31 1 0.000022671 -0.000015103 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248252 RMS 0.000074824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357487 RMS 0.000059745 Search for a local minimum. Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -3.60D-06 DEPred=-1.22D-06 R= 2.95D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 5.3009D-01 1.2139D-01 Trust test= 2.95D+00 RLast= 4.05D-02 DXMaxT set to 3.15D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00178 0.00211 0.00841 0.01202 0.01738 Eigenvalues --- 0.01781 0.01948 0.02011 0.02032 0.02053 Eigenvalues --- 0.02085 0.02090 0.02132 0.02141 0.02149 Eigenvalues --- 0.02158 0.02164 0.02170 0.02197 0.02213 Eigenvalues --- 0.02229 0.02243 0.02323 0.02402 0.02969 Eigenvalues --- 0.05248 0.07682 0.09982 0.11662 0.11946 Eigenvalues --- 0.15552 0.15982 0.15995 0.15999 0.16001 Eigenvalues --- 0.16004 0.16010 0.16028 0.16121 0.16281 Eigenvalues --- 0.21638 0.22004 0.22019 0.22475 0.23316 Eigenvalues --- 0.23509 0.23942 0.24193 0.24498 0.24836 Eigenvalues --- 0.24905 0.25249 0.31198 0.33618 0.34093 Eigenvalues --- 0.34714 0.34922 0.35058 0.35144 0.35184 Eigenvalues --- 0.35276 0.35293 0.35312 0.35434 0.35461 Eigenvalues --- 0.35692 0.35846 0.36680 0.38628 0.39178 Eigenvalues --- 0.41171 0.41295 0.41728 0.42296 0.44069 Eigenvalues --- 0.45144 0.45966 0.46266 0.46879 0.46988 Eigenvalues --- 0.47289 0.47698 0.48323 0.50923 0.52530 Eigenvalues --- 0.92624 1.15025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.89302973D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80273 -0.33278 -0.94739 0.31386 0.16358 Iteration 1 RMS(Cart)= 0.00677583 RMS(Int)= 0.00003200 Iteration 2 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68398 -0.00001 -0.00016 -0.00014 -0.00031 2.68367 R2 2.69407 0.00009 0.00013 0.00006 0.00019 2.69426 R3 2.06551 0.00000 0.00021 0.00011 0.00031 2.06583 R4 2.05542 -0.00003 -0.00018 -0.00012 -0.00029 2.05512 R5 2.58195 0.00007 0.00037 0.00013 0.00051 2.58245 R6 2.62771 0.00002 0.00038 0.00002 0.00040 2.62811 R7 2.57951 -0.00006 -0.00042 0.00006 -0.00036 2.57915 R8 2.56877 -0.00001 0.00012 0.00007 0.00020 2.56896 R9 2.59171 -0.00004 -0.00037 0.00012 -0.00025 2.59145 R10 2.64123 0.00003 0.00035 -0.00004 0.00031 2.64154 R11 2.04016 0.00000 0.00003 -0.00002 0.00000 2.04016 R12 2.62543 -0.00006 -0.00045 0.00013 -0.00032 2.62511 R13 2.04200 0.00001 -0.00002 0.00002 0.00000 2.04200 R14 2.65818 0.00007 0.00063 -0.00015 0.00048 2.65866 R15 2.82436 -0.00007 -0.00016 -0.00008 -0.00023 2.82412 R16 2.04061 -0.00001 -0.00002 0.00000 -0.00002 2.04059 R17 2.29271 0.00021 0.00028 0.00000 0.00028 2.29300 R18 2.80896 -0.00011 -0.00032 -0.00006 -0.00038 2.80858 R19 2.52939 0.00018 0.00014 -0.00002 0.00012 2.52951 R20 2.04736 -0.00001 -0.00005 0.00004 -0.00001 2.04735 R21 2.77682 -0.00003 -0.00018 -0.00004 -0.00022 2.77659 R22 2.05339 0.00000 0.00005 -0.00004 0.00001 2.05340 R23 2.64035 0.00002 0.00007 0.00000 0.00006 2.64041 R24 2.64560 0.00005 -0.00015 0.00021 0.00006 2.64566 R25 2.62070 0.00002 -0.00013 0.00007 -0.00006 2.62064 R26 2.03614 -0.00005 0.00006 -0.00005 0.00001 2.03615 R27 2.62156 0.00000 -0.00018 0.00021 0.00002 2.62159 R28 2.04386 0.00000 0.00007 -0.00003 0.00004 2.04390 R29 2.62330 -0.00002 -0.00006 0.00002 -0.00004 2.62326 R30 2.04413 0.00000 -0.00003 0.00002 -0.00001 2.04413 R31 2.61435 -0.00001 -0.00010 0.00009 0.00000 2.61434 R32 2.04382 0.00001 -0.00002 0.00005 0.00002 2.04385 R33 2.04676 0.00000 0.00002 -0.00001 0.00001 2.04677 A1 1.87508 0.00001 -0.00051 -0.00013 -0.00069 1.87440 A2 1.91341 0.00000 0.00031 -0.00036 -0.00004 1.91337 A3 1.91291 0.00000 0.00001 0.00026 0.00028 1.91319 A4 1.90659 -0.00002 -0.00010 -0.00036 -0.00045 1.90615 A5 1.90854 -0.00001 -0.00005 0.00030 0.00026 1.90880 A6 1.94591 0.00002 0.00030 0.00028 0.00058 1.94649 A7 1.85045 -0.00002 -0.00095 -0.00042 -0.00142 1.84904 A8 1.90559 0.00000 -0.00034 -0.00009 -0.00044 1.90514 A9 2.24804 -0.00002 0.00018 0.00003 0.00022 2.24826 A10 2.12927 0.00002 0.00012 0.00005 0.00017 2.12944 A11 1.91184 0.00002 -0.00023 -0.00006 -0.00030 1.91153 A12 2.13017 -0.00001 -0.00013 0.00000 -0.00014 2.13003 A13 2.24100 -0.00001 0.00033 0.00007 0.00041 2.24141 A14 1.85013 -0.00002 -0.00098 -0.00042 -0.00145 1.84868 A15 2.03515 0.00000 0.00009 -0.00007 0.00001 2.03516 A16 2.11694 0.00002 0.00045 0.00000 0.00045 2.11739 A17 2.13109 -0.00003 -0.00054 0.00008 -0.00046 2.13064 A18 2.12270 0.00001 0.00008 0.00003 0.00011 2.12281 A19 2.07162 -0.00003 -0.00073 0.00020 -0.00054 2.07108 A20 2.08852 0.00002 0.00066 -0.00023 0.00043 2.08894 A21 2.10765 -0.00001 -0.00014 0.00006 -0.00008 2.10757 A22 2.13081 -0.00001 0.00082 -0.00034 0.00048 2.13129 A23 2.04429 0.00002 -0.00066 0.00028 -0.00038 2.04391 A24 2.04138 -0.00001 -0.00001 -0.00006 -0.00007 2.04132 A25 2.14392 0.00005 0.00047 0.00008 0.00055 2.14448 A26 2.09788 -0.00003 -0.00046 -0.00003 -0.00049 2.09739 A27 2.09356 -0.00007 -0.00007 -0.00003 -0.00009 2.09347 A28 2.03933 -0.00005 0.00018 0.00021 0.00039 2.03972 A29 2.14962 0.00011 -0.00013 -0.00018 -0.00031 2.14932 A30 2.26198 0.00025 -0.00026 0.00008 -0.00018 2.26180 A31 1.98962 -0.00008 0.00040 0.00002 0.00042 1.99004 A32 2.03051 -0.00017 -0.00014 -0.00011 -0.00025 2.03026 A33 2.32287 0.00036 -0.00016 0.00023 0.00007 2.32294 A34 1.99718 -0.00019 -0.00009 -0.00009 -0.00018 1.99701 A35 1.96047 -0.00016 0.00024 -0.00015 0.00008 1.96056 A36 2.18413 0.00023 0.00009 0.00018 0.00028 2.18441 A37 2.03221 -0.00018 -0.00002 -0.00013 -0.00014 2.03207 A38 2.06661 -0.00006 -0.00007 -0.00005 -0.00012 2.06648 A39 2.09753 0.00000 -0.00002 0.00000 -0.00002 2.09750 A40 2.08486 -0.00003 0.00014 -0.00008 0.00007 2.08493 A41 2.10065 0.00003 -0.00013 0.00008 -0.00005 2.10061 A42 2.10768 0.00003 0.00010 0.00003 0.00013 2.10781 A43 2.08212 -0.00001 -0.00003 -0.00005 -0.00008 2.08204 A44 2.09336 -0.00002 -0.00007 0.00002 -0.00005 2.09331 A45 2.08778 -0.00002 -0.00011 0.00002 -0.00009 2.08769 A46 2.09873 0.00002 0.00002 0.00007 0.00008 2.09881 A47 2.09659 0.00000 0.00009 -0.00008 0.00001 2.09660 A48 2.09037 0.00000 0.00008 -0.00009 -0.00001 2.09036 A49 2.09901 0.00000 0.00027 -0.00009 0.00018 2.09919 A50 2.09377 0.00000 -0.00035 0.00019 -0.00017 2.09360 A51 2.11596 0.00004 0.00001 0.00010 0.00011 2.11606 A52 2.07859 -0.00002 0.00004 -0.00006 -0.00003 2.07857 A53 2.08859 -0.00002 -0.00005 -0.00004 -0.00008 2.08850 D1 -0.23090 -0.00003 -0.01095 -0.00409 -0.01504 -0.24594 D2 1.83909 -0.00005 -0.01119 -0.00480 -0.01600 1.82309 D3 -2.30293 -0.00002 -0.01060 -0.00452 -0.01512 -2.31805 D4 0.22793 0.00003 0.01106 0.00390 0.01496 0.24289 D5 -1.84644 0.00004 0.01103 0.00460 0.01564 -1.83080 D6 2.30278 0.00003 0.01075 0.00430 0.01504 2.31782 D7 0.14746 0.00002 0.00672 0.00274 0.00946 0.15692 D8 -3.01998 0.00001 0.00483 0.00253 0.00736 -3.01262 D9 -0.00522 0.00000 0.00017 -0.00034 -0.00016 -0.00539 D10 3.11723 0.00000 -0.00124 -0.00028 -0.00152 3.11571 D11 -3.12306 0.00001 0.00190 -0.00014 0.00176 -3.12130 D12 -0.00061 0.00000 0.00049 -0.00008 0.00041 -0.00021 D13 -3.10454 0.00000 0.00149 -0.00006 0.00142 -3.10312 D14 0.03670 0.00000 0.00094 0.00030 0.00124 0.03794 D15 0.00826 -0.00001 -0.00062 -0.00030 -0.00092 0.00734 D16 -3.13368 0.00000 -0.00117 0.00006 -0.00110 -3.13479 D17 -0.13878 -0.00002 -0.00694 -0.00220 -0.00914 -0.14792 D18 3.02351 -0.00001 -0.00541 -0.00226 -0.00766 3.01585 D19 -0.00569 0.00000 0.00008 0.00029 0.00037 -0.00532 D20 3.13548 0.00000 0.00080 -0.00030 0.00050 3.13597 D21 3.11288 0.00000 -0.00162 0.00035 -0.00127 3.11161 D22 -0.02913 0.00000 -0.00091 -0.00024 -0.00115 -0.03028 D23 0.00416 0.00000 -0.00050 -0.00010 -0.00059 0.00357 D24 3.11719 -0.00001 -0.00063 -0.00018 -0.00081 3.11638 D25 -3.13700 0.00000 -0.00122 0.00050 -0.00072 -3.13772 D26 -0.02397 -0.00001 -0.00135 0.00041 -0.00094 -0.02491 D27 0.00355 0.00000 0.00036 -0.00030 0.00006 0.00361 D28 3.11262 0.00001 0.00141 -0.00042 0.00099 3.11360 D29 -3.10921 0.00000 0.00052 -0.00022 0.00030 -3.10891 D30 -0.00014 0.00001 0.00157 -0.00034 0.00122 0.00108 D31 -0.00963 0.00001 0.00020 0.00049 0.00069 -0.00894 D32 3.13230 0.00000 0.00074 0.00013 0.00087 3.13317 D33 -3.12027 0.00000 -0.00082 0.00062 -0.00020 -3.12047 D34 0.02166 0.00000 -0.00029 0.00026 -0.00003 0.02164 D35 -2.90098 -0.00002 -0.00484 0.00064 -0.00420 -2.90518 D36 0.27884 -0.00001 -0.00443 0.00042 -0.00400 0.27484 D37 0.20922 -0.00002 -0.00382 0.00051 -0.00331 0.20591 D38 -2.89415 -0.00001 -0.00340 0.00030 -0.00311 -2.89726 D39 -2.44051 0.00003 0.00302 -0.00009 0.00293 -2.43758 D40 0.64868 -0.00001 0.00308 -0.00034 0.00274 0.65143 D41 0.74065 0.00004 0.00344 -0.00032 0.00313 0.74378 D42 -2.45335 0.00000 0.00351 -0.00057 0.00294 -2.45040 D43 0.03151 0.00000 0.00026 0.00043 0.00068 0.03219 D44 3.08707 -0.00003 0.00008 0.00021 0.00029 3.08737 D45 -3.05666 0.00004 0.00018 0.00068 0.00086 -3.05580 D46 -0.00110 0.00001 0.00000 0.00046 0.00046 -0.00063 D47 -0.50526 -0.00006 0.00194 0.00010 0.00205 -0.50322 D48 2.66032 -0.00004 0.00129 0.00019 0.00148 2.66179 D49 2.72100 -0.00003 0.00213 0.00031 0.00244 2.72344 D50 -0.39661 -0.00001 0.00147 0.00040 0.00187 -0.39473 D51 3.14142 0.00001 -0.00109 -0.00001 -0.00109 3.14033 D52 -0.01840 0.00000 -0.00139 0.00025 -0.00114 -0.01954 D53 -0.02459 -0.00001 -0.00042 -0.00010 -0.00051 -0.02510 D54 3.09877 -0.00002 -0.00072 0.00016 -0.00056 3.09821 D55 -3.13009 0.00000 0.00087 -0.00016 0.00071 -3.12937 D56 0.00066 0.00000 0.00079 -0.00008 0.00071 0.00138 D57 0.03380 0.00001 0.00026 -0.00008 0.00018 0.03399 D58 -3.11863 0.00001 0.00019 -0.00001 0.00018 -3.11845 D59 0.00161 0.00001 0.00010 0.00046 0.00057 0.00218 D60 3.13553 0.00000 0.00004 0.00029 0.00033 3.13586 D61 -3.12159 0.00002 0.00040 0.00021 0.00061 -3.12097 D62 0.01233 0.00001 0.00034 0.00004 0.00038 0.01271 D63 0.01309 -0.00001 0.00038 -0.00065 -0.00027 0.01282 D64 3.14067 0.00000 -0.00011 0.00023 0.00012 3.14078 D65 -3.12078 0.00000 0.00044 -0.00047 -0.00003 -3.12081 D66 0.00680 0.00002 -0.00005 0.00040 0.00035 0.00716 D67 -0.00414 0.00001 -0.00053 0.00046 -0.00007 -0.00420 D68 3.12856 0.00001 -0.00111 0.00093 -0.00018 3.12837 D69 -3.13173 0.00000 -0.00004 -0.00041 -0.00045 -3.13219 D70 0.00096 0.00000 -0.00063 0.00006 -0.00057 0.00039 D71 -0.01963 -0.00001 0.00021 -0.00010 0.00011 -0.01952 D72 3.13287 -0.00001 0.00028 -0.00018 0.00011 3.13298 D73 3.13084 -0.00001 0.00079 -0.00057 0.00022 3.13106 D74 0.00015 -0.00001 0.00086 -0.00064 0.00022 0.00037 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.040591 0.001800 NO RMS Displacement 0.006783 0.001200 NO Predicted change in Energy=-1.759183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152428 -0.194308 -0.094243 2 8 0 0.146203 -0.395697 1.311530 3 6 0 1.432066 -0.189826 1.725902 4 6 0 2.175140 0.325285 0.669190 5 8 0 1.381084 0.447665 -0.427426 6 6 0 3.498465 0.658494 0.804651 7 6 0 4.067901 0.460738 2.065841 8 6 0 3.330527 -0.051502 3.125854 9 6 0 1.976111 -0.394533 2.960757 10 1 0 1.413898 -0.799273 3.789095 11 6 0 3.937164 -0.300192 4.468822 12 8 0 3.341464 -0.967975 5.288305 13 6 0 5.247788 0.344516 4.743617 14 6 0 6.321377 -0.141845 5.378128 15 6 0 6.622882 -1.444569 5.987125 16 6 0 5.677486 -2.312703 6.539275 17 6 0 6.077813 -3.521977 7.087507 18 6 0 7.416054 -3.887388 7.099503 19 6 0 8.367187 -3.025863 6.570225 20 6 0 7.972483 -1.814243 6.031593 21 1 0 8.716871 -1.139861 5.626360 22 1 0 9.414714 -3.294618 6.585108 23 1 0 7.719132 -4.832333 7.529977 24 1 0 5.334555 -4.180686 7.515873 25 1 0 4.638614 -2.027064 6.550514 26 1 0 7.175903 0.529160 5.394304 27 1 0 5.347292 1.338090 4.323273 28 1 0 5.114871 0.689965 2.203556 29 1 0 4.065636 1.052777 -0.025054 30 1 0 0.101412 -1.160130 -0.603799 31 1 0 -0.678280 0.449145 -0.374603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420138 0.000000 3 C 2.224955 1.366576 0.000000 4 C 2.223549 2.246998 1.390733 0.000000 5 O 1.425741 2.293504 2.246290 1.359436 0.000000 6 C 3.568088 3.550479 2.416269 1.371338 2.458814 7 C 4.519511 4.084383 2.736132 2.356168 3.665452 8 C 4.526559 3.681055 2.362870 2.740819 4.083540 9 C 3.563556 2.463435 1.364828 2.410193 3.541629 10 H 4.127663 2.812162 2.151400 3.402636 4.397156 11 C 5.929334 4.934471 3.716357 4.234756 5.573696 12 O 6.303994 5.133414 4.116070 4.936503 6.206183 13 C 7.046837 6.193004 4.894063 5.103185 6.457687 14 C 8.246547 7.398272 6.102984 6.291550 7.645814 15 C 8.967328 8.056593 6.832054 7.155084 8.497262 16 C 8.889175 7.848524 6.760086 7.326890 8.637918 17 C 9.887421 8.849832 7.837921 8.439613 9.710383 18 C 10.869640 9.926896 8.851873 9.303908 10.576776 19 C 10.950576 10.107236 8.922246 9.186613 10.480370 20 C 10.064955 9.248887 7.997171 8.181817 9.501667 21 H 10.342585 9.624338 8.317723 8.337532 9.642735 22 H 11.832818 11.050776 9.847552 10.025628 11.301306 23 H 11.700215 10.756490 9.734853 10.217988 11.461654 24 H 10.032922 8.929670 8.042397 8.784233 10.007376 25 H 8.224211 7.091549 6.077357 6.796486 8.088722 26 H 8.942972 8.181752 6.853157 6.883015 8.214566 27 H 6.989228 6.255233 4.940633 4.943749 6.252424 28 H 5.539644 5.163529 3.816443 3.336059 4.574050 29 H 4.107701 4.387082 3.397882 2.141307 2.781165 30 H 1.093189 2.062729 2.853006 2.850843 2.062444 31 H 1.087525 2.058295 3.045319 3.040864 2.060042 6 7 8 9 10 6 C 0.000000 7 C 1.397843 0.000000 8 C 2.433163 1.389151 0.000000 9 C 2.841693 2.430628 1.406902 0.000000 10 H 3.921404 3.406019 2.161601 1.079834 0.000000 11 C 3.812832 2.523970 1.494462 2.475660 2.660448 12 O 4.772128 3.599057 2.348667 2.758715 2.447774 13 C 4.321362 2.928502 2.539660 3.798507 4.113158 14 C 5.433790 4.051236 3.745141 4.978843 5.200056 15 C 6.406472 5.053176 4.578985 5.643931 5.690453 16 C 6.816308 5.504031 4.719395 5.494120 5.294539 17 C 7.975189 6.717060 5.940241 6.605674 6.328091 18 C 8.696993 7.446749 6.869892 7.676082 7.518053 19 C 8.397665 7.136506 6.788111 7.797308 7.812849 20 C 7.311100 6.012361 5.753114 6.884917 7.005283 21 H 7.329032 6.070596 6.037363 7.286893 7.538233 22 H 9.167484 7.944487 7.713725 8.768080 8.835015 23 H 9.653664 8.438298 7.842990 8.576371 8.367541 24 H 8.475222 7.269806 6.351264 6.809052 6.379215 25 H 6.444152 5.160152 4.164400 4.758197 4.419468 26 H 5.882617 4.554451 4.502215 5.814912 6.127163 27 H 4.032458 2.739086 2.726191 4.027816 4.508354 28 H 2.137918 1.080581 2.141096 3.406069 4.292897 29 H 1.079608 2.173099 3.418778 3.921211 5.000954 30 H 4.102572 5.048488 5.056339 4.099597 4.598952 31 H 4.345074 5.336866 5.345502 4.345367 4.824121 11 12 13 14 15 11 C 0.000000 12 O 1.213403 0.000000 13 C 1.486235 2.377686 0.000000 14 C 2.556635 3.093613 1.338561 0.000000 15 C 3.290581 3.388686 2.576436 1.469310 0.000000 16 C 3.371305 2.971569 3.235714 2.544697 1.397247 17 C 4.671165 4.153030 4.597013 3.795601 2.413205 18 C 5.647222 5.329698 5.306654 4.265036 2.798905 19 C 5.609837 5.579974 4.942327 3.731486 2.425509 20 C 4.584582 4.766024 3.707167 2.439278 1.400021 21 H 4.989042 5.388769 3.875197 2.606923 2.146577 22 H 6.591570 6.631691 5.830751 4.578811 3.402145 23 H 6.649380 6.254785 6.377391 5.346480 3.880606 24 H 5.127910 4.388164 5.307578 4.675041 3.388686 25 H 2.794201 2.097007 3.043084 2.785719 2.143368 26 H 3.468972 4.117714 2.043310 1.086611 2.133747 27 H 2.166475 3.205085 1.083411 2.061982 3.484067 28 H 2.738401 3.925484 2.566888 3.496495 4.598449 29 H 4.694886 5.730590 4.963803 5.975774 6.994465 30 H 6.417475 6.726943 7.572583 8.689553 9.276355 31 H 6.732206 7.087673 7.831054 9.079559 9.867356 16 17 18 19 20 16 C 0.000000 17 C 1.386781 0.000000 18 C 2.411659 1.387284 0.000000 19 C 2.782812 2.398946 1.388169 0.000000 20 C 2.402751 2.760630 2.397493 1.383452 0.000000 21 H 3.383317 3.843703 3.378044 2.137794 1.083106 22 H 3.864341 3.382159 2.147236 1.081556 2.139607 23 H 3.390921 2.146332 1.081706 2.145795 3.379084 24 H 2.135581 1.081587 2.142901 3.380048 3.842110 25 H 1.077484 2.143460 3.387678 3.860083 3.380718 26 H 3.410630 4.525975 4.740387 3.929394 2.555820 27 H 4.283455 5.638696 6.268400 5.763041 4.443780 28 H 5.303869 6.520789 7.086459 6.591869 5.393596 29 H 7.550824 8.692857 9.294613 8.867714 7.756689 30 H 9.134799 10.022569 10.967351 11.102731 10.315525 31 H 9.789039 10.821169 11.840018 11.921695 10.999908 21 22 23 24 25 21 H 0.000000 22 H 2.459504 0.000000 23 H 4.272423 2.476357 0.000000 24 H 4.925134 4.277750 2.472054 0.000000 25 H 4.274737 4.941561 4.280009 2.460557 0.000000 26 H 2.283433 4.588199 5.796707 5.484002 3.782716 27 H 4.380906 6.566719 7.347292 6.375716 4.097205 28 H 5.295117 7.318712 8.102390 7.210564 5.148312 29 H 7.640689 9.550221 10.249930 9.266331 7.283668 30 H 10.632095 11.957175 11.733417 10.121197 8.515984 31 H 11.260789 12.818809 12.684358 10.947563 9.075143 26 27 28 29 30 26 H 0.000000 27 H 2.268323 0.000000 28 H 3.801919 2.228742 0.000000 29 H 6.270357 4.542246 2.489825 0.000000 30 H 9.427585 7.618163 6.036462 4.576787 0.000000 31 H 9.745505 7.692060 6.345510 4.794924 1.802836 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.430207 -0.780576 -0.678159 2 8 0 -4.420604 -1.459955 0.053920 3 6 0 -3.340285 -0.623162 0.068749 4 6 0 -3.714374 0.614190 -0.444240 5 8 0 -5.026828 0.581734 -0.797055 6 6 0 -2.836515 1.664796 -0.522706 7 6 0 -1.540239 1.433862 -0.053341 8 6 0 -1.160961 0.200868 0.462037 9 6 0 -2.076774 -0.865324 0.524438 10 1 0 -1.769660 -1.822136 0.919701 11 6 0 0.231080 -0.068622 0.934282 12 8 0 0.589302 -1.208700 1.144630 13 6 0 1.100663 1.113197 1.170969 14 6 0 2.397298 1.288504 0.888564 15 6 0 3.406127 0.442008 0.236966 16 6 0 3.409393 -0.955222 0.242933 17 6 0 4.414997 -1.652786 -0.409238 18 6 0 5.430449 -0.979544 -1.072682 19 6 0 5.448531 0.408506 -1.070918 20 6 0 4.452492 1.107587 -0.412791 21 1 0 4.472705 2.190482 -0.405719 22 1 0 6.241889 0.944124 -1.574367 23 1 0 6.211123 -1.532039 -1.578038 24 1 0 4.406482 -2.734185 -0.390953 25 1 0 2.634434 -1.484663 0.772181 26 1 0 2.777980 2.279101 1.122064 27 1 0 0.581937 1.964565 1.595087 28 1 0 -0.814602 2.231673 -0.121195 29 1 0 -3.138070 2.618978 -0.927867 30 1 0 -5.517689 -1.218286 -1.676066 31 1 0 -6.371534 -0.831950 -0.135966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1688785 0.1459269 0.1391571 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.4775966662 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001369 0.000002 0.000030 Ang= 0.16 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523891530 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0056 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 -0.000006712 -0.000028654 0.000036491 2 8 -0.000028247 0.000034714 -0.000007929 3 6 0.000012553 0.000015345 -0.000055756 4 6 -0.000076552 -0.000031623 0.000005039 5 8 0.000019497 0.000048725 -0.000011330 6 6 0.000061305 0.000005964 0.000031902 7 6 0.000013464 0.000016197 -0.000066951 8 6 -0.000120722 -0.000025817 0.000062679 9 6 0.000050099 0.000000800 0.000023052 10 1 0.000001342 -0.000005003 -0.000004586 11 6 0.000091752 0.000083294 -0.000027922 12 8 -0.000055272 -0.000015089 -0.000020210 13 6 -0.000077543 0.000004812 -0.000043685 14 6 0.000015507 -0.000058604 0.000053800 15 6 -0.000055172 0.000044432 -0.000034195 16 6 0.000002142 -0.000056715 0.000032988 17 6 0.000003890 -0.000031432 -0.000003936 18 6 0.000001003 -0.000006870 0.000021002 19 6 0.000018210 0.000033905 0.000000191 20 6 0.000024590 -0.000005319 -0.000010362 21 1 -0.000005358 0.000003481 0.000006759 22 1 -0.000006411 -0.000024350 -0.000013377 23 1 0.000006288 -0.000000657 -0.000002396 24 1 0.000013521 0.000008161 0.000000505 25 1 0.000048434 0.000016290 0.000004626 26 1 -0.000005347 -0.000003316 0.000011087 27 1 0.000018532 -0.000011417 -0.000017496 28 1 0.000002928 0.000004316 0.000027923 29 1 -0.000010511 -0.000001034 -0.000001574 30 1 0.000019201 -0.000007005 -0.000007340 31 1 0.000023586 -0.000007531 0.000011001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120722 RMS 0.000033600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287274 RMS 0.000044782 Search for a local minimum. Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.12D-06 DEPred=-1.76D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 5.3009D-01 1.2848D-01 Trust test= 1.21D+00 RLast= 4.28D-02 DXMaxT set to 3.15D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00137 0.00205 0.00866 0.01156 0.01745 Eigenvalues --- 0.01793 0.01945 0.02014 0.02044 0.02055 Eigenvalues --- 0.02087 0.02091 0.02134 0.02143 0.02152 Eigenvalues --- 0.02160 0.02171 0.02185 0.02198 0.02230 Eigenvalues --- 0.02237 0.02254 0.02327 0.02379 0.02986 Eigenvalues --- 0.05250 0.07708 0.09974 0.11636 0.11943 Eigenvalues --- 0.15242 0.15903 0.15992 0.15998 0.16001 Eigenvalues --- 0.16004 0.16009 0.16013 0.16168 0.16256 Eigenvalues --- 0.21471 0.22006 0.22045 0.22480 0.23387 Eigenvalues --- 0.23536 0.24020 0.24288 0.24495 0.24845 Eigenvalues --- 0.24909 0.25289 0.31016 0.33611 0.34089 Eigenvalues --- 0.34413 0.34743 0.35048 0.35144 0.35153 Eigenvalues --- 0.35279 0.35299 0.35317 0.35406 0.35462 Eigenvalues --- 0.35573 0.35850 0.36238 0.38858 0.39638 Eigenvalues --- 0.41204 0.41494 0.41806 0.42435 0.44079 Eigenvalues --- 0.45205 0.45967 0.46249 0.46778 0.47031 Eigenvalues --- 0.47337 0.47716 0.48368 0.50737 0.52631 Eigenvalues --- 0.85529 1.06876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.03173198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57041 -0.84130 0.30078 0.00462 -0.03451 Iteration 1 RMS(Cart)= 0.00436759 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68367 -0.00002 -0.00009 -0.00008 -0.00017 2.68350 R2 2.69426 0.00001 0.00011 -0.00003 0.00008 2.69434 R3 2.06583 0.00001 0.00009 0.00009 0.00017 2.06600 R4 2.05512 -0.00003 -0.00010 -0.00008 -0.00018 2.05495 R5 2.58245 0.00000 0.00017 0.00002 0.00019 2.58265 R6 2.62811 -0.00002 0.00011 -0.00003 0.00008 2.62819 R7 2.57915 0.00004 -0.00011 0.00008 -0.00003 2.57912 R8 2.56896 -0.00002 0.00005 0.00002 0.00007 2.56904 R9 2.59145 0.00003 -0.00007 0.00007 0.00000 2.59145 R10 2.64154 -0.00004 0.00009 -0.00010 0.00000 2.64154 R11 2.04016 0.00000 0.00000 0.00000 -0.00001 2.04016 R12 2.62511 0.00003 -0.00009 0.00012 0.00003 2.62514 R13 2.04200 0.00001 0.00001 -0.00001 0.00000 2.04201 R14 2.65866 -0.00004 0.00015 -0.00013 0.00001 2.65867 R15 2.82412 -0.00002 -0.00013 0.00004 -0.00009 2.82403 R16 2.04059 0.00000 -0.00001 0.00000 -0.00001 2.04058 R17 2.29300 0.00002 0.00012 -0.00002 0.00010 2.29310 R18 2.80858 -0.00003 -0.00014 -0.00002 -0.00016 2.80842 R19 2.52951 0.00011 0.00002 0.00002 0.00004 2.52955 R20 2.04735 0.00000 0.00001 -0.00001 0.00000 2.04735 R21 2.77659 0.00002 -0.00010 0.00002 -0.00008 2.77652 R22 2.05340 -0.00001 0.00000 0.00000 0.00000 2.05340 R23 2.64041 0.00001 -0.00004 0.00001 -0.00003 2.64038 R24 2.64566 0.00003 0.00007 -0.00003 0.00004 2.64570 R25 2.62064 0.00003 0.00004 0.00000 0.00003 2.62067 R26 2.03615 -0.00004 0.00000 -0.00001 -0.00001 2.03614 R27 2.62159 0.00000 0.00004 -0.00006 -0.00002 2.62156 R28 2.04390 -0.00001 -0.00001 -0.00002 -0.00002 2.04388 R29 2.62326 0.00000 0.00001 0.00002 0.00003 2.62329 R30 2.04413 0.00000 0.00000 -0.00001 0.00000 2.04412 R31 2.61434 0.00000 0.00001 -0.00003 -0.00003 2.61432 R32 2.04385 0.00000 0.00003 -0.00002 0.00000 2.04385 R33 2.04677 0.00000 0.00000 0.00000 -0.00001 2.04677 A1 1.87440 0.00002 -0.00023 -0.00004 -0.00026 1.87413 A2 1.91337 0.00001 -0.00006 0.00015 0.00009 1.91346 A3 1.91319 -0.00001 0.00012 -0.00010 0.00002 1.91321 A4 1.90615 -0.00001 -0.00018 0.00000 -0.00018 1.90597 A5 1.90880 -0.00002 0.00010 -0.00008 0.00001 1.90881 A6 1.94649 0.00001 0.00023 0.00007 0.00030 1.94680 A7 1.84904 -0.00002 -0.00046 -0.00025 -0.00071 1.84833 A8 1.90514 0.00000 -0.00014 -0.00005 -0.00019 1.90495 A9 2.24826 -0.00001 0.00005 0.00004 0.00009 2.24836 A10 2.12944 0.00000 0.00007 0.00001 0.00008 2.12952 A11 1.91153 0.00002 -0.00008 -0.00001 -0.00009 1.91144 A12 2.13003 0.00000 -0.00004 0.00000 -0.00004 2.12999 A13 2.24141 -0.00002 0.00011 0.00001 0.00012 2.24153 A14 1.84868 -0.00003 -0.00048 -0.00029 -0.00076 1.84791 A15 2.03516 -0.00001 -0.00001 -0.00002 -0.00003 2.03513 A16 2.11739 -0.00001 0.00015 -0.00008 0.00007 2.11746 A17 2.13064 0.00002 -0.00014 0.00010 -0.00004 2.13060 A18 2.12281 0.00001 0.00004 0.00002 0.00006 2.12286 A19 2.07108 0.00002 -0.00016 0.00012 -0.00003 2.07105 A20 2.08894 -0.00003 0.00012 -0.00015 -0.00003 2.08892 A21 2.10757 0.00001 -0.00001 0.00001 0.00000 2.10757 A22 2.13129 -0.00009 0.00006 -0.00018 -0.00011 2.13118 A23 2.04391 0.00008 -0.00004 0.00016 0.00011 2.04402 A24 2.04132 -0.00001 -0.00004 -0.00002 -0.00006 2.04125 A25 2.14448 0.00000 0.00023 -0.00006 0.00017 2.14464 A26 2.09739 0.00001 -0.00018 0.00008 -0.00010 2.09729 A27 2.09347 -0.00003 -0.00002 -0.00001 -0.00003 2.09344 A28 2.03972 -0.00008 0.00008 0.00001 0.00009 2.03981 A29 2.14932 0.00010 -0.00006 0.00001 -0.00005 2.14927 A30 2.26180 0.00022 -0.00019 0.00004 -0.00015 2.26165 A31 1.99004 -0.00010 0.00021 0.00001 0.00022 1.99026 A32 2.03026 -0.00012 -0.00006 -0.00004 -0.00010 2.03016 A33 2.32294 0.00029 -0.00019 0.00021 0.00001 2.32295 A34 1.99701 -0.00014 0.00003 -0.00007 -0.00004 1.99697 A35 1.96056 -0.00015 0.00014 -0.00013 0.00001 1.96057 A36 2.18441 0.00017 -0.00002 0.00011 0.00009 2.18450 A37 2.03207 -0.00013 0.00001 -0.00010 -0.00009 2.03197 A38 2.06648 -0.00004 0.00000 -0.00001 -0.00001 2.06648 A39 2.09750 0.00001 -0.00003 0.00005 0.00003 2.09753 A40 2.08493 -0.00003 -0.00012 -0.00009 -0.00021 2.08471 A41 2.10061 0.00002 0.00014 0.00004 0.00018 2.10079 A42 2.10781 0.00001 0.00004 -0.00006 -0.00002 2.10779 A43 2.08204 0.00000 -0.00002 0.00005 0.00003 2.08207 A44 2.09331 -0.00001 -0.00002 0.00001 -0.00001 2.09330 A45 2.08769 -0.00001 -0.00003 0.00002 -0.00001 2.08768 A46 2.09881 0.00001 0.00006 -0.00004 0.00002 2.09883 A47 2.09660 0.00000 -0.00003 0.00002 -0.00001 2.09659 A48 2.09036 0.00000 0.00000 0.00003 0.00003 2.09038 A49 2.09919 -0.00002 0.00001 -0.00008 -0.00007 2.09912 A50 2.09360 0.00002 -0.00001 0.00005 0.00005 2.09364 A51 2.11606 0.00003 0.00001 -0.00003 -0.00002 2.11604 A52 2.07857 -0.00002 -0.00001 -0.00001 -0.00003 2.07854 A53 2.08850 -0.00001 0.00001 0.00004 0.00005 2.08855 D1 -0.24594 -0.00002 -0.00459 -0.00213 -0.00672 -0.25267 D2 1.82309 -0.00002 -0.00497 -0.00207 -0.00704 1.81605 D3 -2.31805 -0.00001 -0.00465 -0.00195 -0.00660 -2.32465 D4 0.24289 0.00002 0.00454 0.00216 0.00670 0.24959 D5 -1.83080 0.00000 0.00484 0.00200 0.00684 -1.82396 D6 2.31782 0.00001 0.00461 0.00196 0.00657 2.32440 D7 0.15692 0.00001 0.00291 0.00129 0.00420 0.16112 D8 -3.01262 0.00001 0.00222 0.00141 0.00363 -3.00899 D9 -0.00539 0.00000 -0.00009 0.00005 -0.00004 -0.00543 D10 3.11571 0.00000 -0.00048 -0.00002 -0.00050 3.11521 D11 -3.12130 0.00000 0.00055 -0.00006 0.00048 -3.12082 D12 -0.00021 0.00000 0.00016 -0.00013 0.00003 -0.00018 D13 -3.10312 0.00000 0.00040 0.00010 0.00050 -3.10262 D14 0.03794 0.00000 0.00043 0.00006 0.00049 0.03843 D15 0.00734 0.00000 -0.00037 0.00023 -0.00014 0.00719 D16 -3.13479 0.00000 -0.00035 0.00020 -0.00015 -3.13494 D17 -0.14792 -0.00001 -0.00275 -0.00136 -0.00410 -0.15202 D18 3.01585 -0.00001 -0.00233 -0.00128 -0.00361 3.01224 D19 -0.00532 0.00000 0.00017 -0.00004 0.00013 -0.00519 D20 3.13597 0.00000 0.00012 0.00002 0.00014 3.13612 D21 3.11161 0.00000 -0.00030 -0.00012 -0.00042 3.11119 D22 -0.03028 0.00000 -0.00035 -0.00006 -0.00041 -0.03069 D23 0.00357 0.00000 -0.00028 0.00010 -0.00017 0.00340 D24 3.11638 0.00000 -0.00033 0.00012 -0.00022 3.11617 D25 -3.13772 0.00000 -0.00022 0.00004 -0.00018 -3.13791 D26 -0.02491 0.00000 -0.00028 0.00005 -0.00023 -0.02514 D27 0.00361 0.00000 0.00006 0.00000 0.00006 0.00367 D28 3.11360 0.00000 0.00038 -0.00038 -0.00001 3.11360 D29 -3.10891 0.00000 0.00012 -0.00002 0.00011 -3.10881 D30 0.00108 -0.00001 0.00044 -0.00040 0.00004 0.00112 D31 -0.00894 0.00000 0.00026 -0.00017 0.00010 -0.00885 D32 3.13317 0.00000 0.00024 -0.00013 0.00011 3.13327 D33 -3.12047 0.00001 -0.00004 0.00020 0.00017 -3.12030 D34 0.02164 0.00000 -0.00006 0.00024 0.00018 0.02181 D35 -2.90518 -0.00001 -0.00164 0.00041 -0.00123 -2.90641 D36 0.27484 0.00000 -0.00173 0.00024 -0.00149 0.27335 D37 0.20591 -0.00001 -0.00133 0.00003 -0.00130 0.20461 D38 -2.89726 -0.00001 -0.00143 -0.00013 -0.00156 -2.89882 D39 -2.43758 0.00001 0.00258 -0.00136 0.00121 -2.43636 D40 0.65143 -0.00002 0.00171 -0.00111 0.00060 0.65203 D41 0.74378 0.00001 0.00248 -0.00153 0.00094 0.74472 D42 -2.45040 -0.00001 0.00161 -0.00128 0.00033 -2.45007 D43 0.03219 -0.00001 -0.00046 -0.00002 -0.00048 0.03172 D44 3.08737 -0.00003 -0.00077 0.00010 -0.00066 3.08670 D45 -3.05580 0.00002 0.00042 -0.00029 0.00014 -3.05567 D46 -0.00063 0.00000 0.00011 -0.00016 -0.00005 -0.00068 D47 -0.50322 -0.00005 -0.00358 -0.00011 -0.00369 -0.50691 D48 2.66179 -0.00003 -0.00308 -0.00013 -0.00321 2.65858 D49 2.72344 -0.00003 -0.00327 -0.00023 -0.00350 2.71994 D50 -0.39473 -0.00002 -0.00277 -0.00026 -0.00302 -0.39776 D51 3.14033 0.00002 0.00014 0.00054 0.00067 3.14100 D52 -0.01954 0.00000 0.00017 0.00024 0.00041 -0.01914 D53 -0.02510 0.00000 -0.00038 0.00057 0.00019 -0.02492 D54 3.09821 -0.00001 -0.00035 0.00027 -0.00008 3.09813 D55 -3.12937 -0.00001 -0.00010 -0.00027 -0.00037 -3.12975 D56 0.00138 -0.00001 -0.00013 -0.00017 -0.00029 0.00108 D57 0.03399 0.00000 0.00037 -0.00030 0.00007 0.03405 D58 -3.11845 0.00000 0.00034 -0.00019 0.00015 -3.11830 D59 0.00218 0.00000 0.00033 -0.00062 -0.00029 0.00189 D60 3.13586 -0.00001 0.00006 -0.00042 -0.00036 3.13549 D61 -3.12097 0.00002 0.00031 -0.00032 -0.00001 -3.12099 D62 0.01271 0.00001 0.00003 -0.00012 -0.00009 0.01262 D63 0.01282 0.00000 -0.00026 0.00039 0.00013 0.01295 D64 3.14078 0.00000 0.00012 -0.00007 0.00005 3.14083 D65 -3.12081 0.00001 0.00002 0.00019 0.00020 -3.12061 D66 0.00716 0.00001 0.00040 -0.00027 0.00012 0.00728 D67 -0.00420 0.00001 0.00024 -0.00011 0.00013 -0.00408 D68 3.12837 0.00001 0.00021 -0.00005 0.00016 3.12853 D69 -3.13219 0.00000 -0.00014 0.00034 0.00021 -3.13198 D70 0.00039 0.00001 -0.00017 0.00041 0.00024 0.00063 D71 -0.01952 -0.00001 -0.00030 0.00007 -0.00023 -0.01975 D72 3.13298 -0.00001 -0.00027 -0.00003 -0.00031 3.13267 D73 3.13106 -0.00001 -0.00027 0.00001 -0.00026 3.13080 D74 0.00037 -0.00001 -0.00024 -0.00010 -0.00034 0.00003 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020287 0.001800 NO RMS Displacement 0.004368 0.001200 NO Predicted change in Energy=-5.685079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155712 -0.198773 -0.095231 2 8 0 0.146837 -0.395763 1.311059 3 6 0 1.432471 -0.189329 1.726199 4 6 0 2.175509 0.327008 0.670002 5 8 0 1.381580 0.449455 -0.426746 6 6 0 3.498406 0.661578 0.806269 7 6 0 4.067413 0.463763 2.067640 8 6 0 3.330052 -0.049642 3.127118 9 6 0 1.976039 -0.393932 2.961262 10 1 0 1.413913 -0.799464 3.789267 11 6 0 3.936474 -0.298307 4.470134 12 8 0 3.340524 -0.965973 5.289608 13 6 0 5.247246 0.345864 4.745017 14 6 0 6.320905 -0.141464 5.378709 15 6 0 6.622019 -1.444672 5.986763 16 6 0 5.677038 -2.310844 6.542644 17 6 0 6.077130 -3.520490 7.090268 18 6 0 7.414724 -3.888338 7.097642 19 6 0 8.365515 -3.028837 6.564436 20 6 0 7.971126 -1.816743 6.026675 21 1 0 8.715281 -1.143808 5.618625 22 1 0 9.412567 -3.299622 6.575589 23 1 0 7.717656 -4.833553 7.527622 24 1 0 5.334258 -4.177510 7.521857 25 1 0 4.638790 -2.023121 6.557358 26 1 0 7.175841 0.529024 5.394679 27 1 0 5.347224 1.339585 4.325140 28 1 0 5.114118 0.693859 2.205925 29 1 0 4.065602 1.056922 -0.022910 30 1 0 0.112147 -1.166526 -0.602003 31 1 0 -0.677876 0.438901 -0.379856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420048 0.000000 3 C 2.224368 1.366679 0.000000 4 C 2.222972 2.246967 1.390777 0.000000 5 O 1.425781 2.293240 2.246288 1.359475 0.000000 6 C 3.567423 3.550465 2.416279 1.371336 2.458917 7 C 4.518669 4.084375 2.736061 2.356140 3.665497 8 C 4.525727 3.681131 2.362816 2.740849 4.083576 9 C 3.562840 2.463566 1.364811 2.410273 3.541650 10 H 4.127133 2.812468 2.151478 3.402761 4.397228 11 C 5.928459 4.934633 3.716327 4.234740 5.573694 12 O 6.303025 5.133579 4.116033 4.936580 6.206256 13 C 7.046159 6.193243 4.894099 5.103104 6.457650 14 C 8.244810 7.397943 6.102450 6.290921 7.645222 15 C 8.964154 8.055458 6.830791 7.153898 8.496059 16 C 8.888604 7.849850 6.761310 7.328499 8.639596 17 C 9.885767 8.850512 7.838541 8.440717 9.711547 18 C 10.864785 9.924958 8.849995 9.302315 10.575050 19 C 10.943550 10.103352 8.918432 9.182713 10.476187 20 C 10.058641 9.245308 7.993534 8.177945 9.497600 21 H 10.334769 9.619404 8.312721 8.331914 9.636813 22 H 11.823894 11.045426 9.842380 10.020151 11.295354 23 H 11.694959 10.754392 9.732876 10.216346 11.459843 24 H 10.033330 8.932242 8.044823 8.787280 10.010632 25 H 8.226978 7.095744 6.081395 6.800869 8.093254 26 H 8.941533 8.181570 6.852742 6.882347 8.213939 27 H 6.989851 6.256208 4.941393 4.944201 6.252926 28 H 5.538764 5.163521 3.816371 3.336026 4.574116 29 H 4.107217 4.387082 3.397926 2.141344 2.781380 30 H 1.093280 2.062786 2.849332 2.847121 2.062418 31 H 1.087432 2.058157 3.046917 3.042454 2.060016 6 7 8 9 10 6 C 0.000000 7 C 1.397840 0.000000 8 C 2.433211 1.389165 0.000000 9 C 2.841777 2.430647 1.406909 0.000000 10 H 3.921484 3.405995 2.161542 1.079831 0.000000 11 C 3.812767 2.523861 1.494414 2.475711 2.660460 12 O 4.772230 3.599110 2.348646 2.758668 2.447566 13 C 4.321094 2.928183 2.539617 3.798668 4.113353 14 C 5.433101 4.050642 3.744769 4.978518 5.199793 15 C 6.405527 5.052491 4.578289 5.642946 5.689433 16 C 6.818191 5.505906 4.720932 5.495293 5.295241 17 C 7.976726 6.718633 5.941362 6.606285 6.328205 18 C 8.696013 7.446220 6.869148 7.674620 7.516396 19 C 8.394307 7.133940 6.785768 7.794292 7.810021 20 C 7.307526 6.009462 5.750622 6.882021 7.002706 21 H 7.323522 6.066008 6.033697 7.282944 7.534925 22 H 9.162612 7.940740 7.710468 8.764037 8.831355 23 H 9.652726 8.437845 7.842277 8.574849 8.365784 24 H 8.478575 7.272880 6.353729 6.811176 6.380636 25 H 6.448497 5.164168 4.168208 4.761975 4.422611 26 H 5.881718 4.553655 4.501864 5.814749 6.127156 27 H 4.032403 2.738848 2.726571 4.028664 4.509282 28 H 2.137898 1.080583 2.141094 3.406077 4.292843 29 H 1.079604 2.173072 3.418800 3.921292 5.001032 30 H 4.097797 5.042714 5.050612 4.094857 4.594843 31 H 4.347161 5.339347 5.347993 4.347407 4.826046 11 12 13 14 15 11 C 0.000000 12 O 1.213455 0.000000 13 C 1.486149 2.377622 0.000000 14 C 2.556485 3.093610 1.338580 0.000000 15 C 3.290360 3.388715 2.576423 1.469269 0.000000 16 C 3.372709 2.972889 3.236400 2.544705 1.397229 17 C 4.672256 4.154148 4.597565 3.795613 2.413223 18 C 5.647153 5.329944 5.306719 4.265001 2.798916 19 C 5.608770 5.579527 4.941911 3.731394 2.425502 20 C 4.583327 4.765454 3.706620 2.439190 1.400043 21 H 4.987073 5.387753 3.874219 2.606778 2.146577 22 H 6.590025 6.630940 5.830134 4.578740 3.402163 23 H 6.649363 6.255091 6.377474 5.346442 3.880616 24 H 5.129817 4.389974 5.308419 4.675064 3.388693 25 H 2.797273 2.100058 3.044156 2.785562 2.143217 26 H 3.468827 4.117732 2.043303 1.086612 2.133720 27 H 2.166548 3.205096 1.083409 2.061933 3.483990 28 H 2.738226 3.925529 2.566283 3.495805 4.598023 29 H 4.694759 5.730680 4.963368 5.974948 6.993527 30 H 6.411385 6.721140 7.566187 8.681494 9.266479 31 H 6.734843 7.089714 7.834542 9.081895 9.867632 16 17 18 19 20 16 C 0.000000 17 C 1.386798 0.000000 18 C 2.411651 1.387271 0.000000 19 C 2.782786 2.398943 1.388184 0.000000 20 C 2.402749 2.760653 2.397511 1.383438 0.000000 21 H 3.383299 3.843721 3.378074 2.137810 1.083103 22 H 3.864317 3.382131 2.147208 1.081558 2.139624 23 H 3.390924 2.146331 1.081704 2.145798 3.379088 24 H 2.135602 1.081575 2.142876 3.380033 3.842118 25 H 1.077479 2.143579 3.387735 3.860051 3.380634 26 H 3.410145 4.525566 4.740277 3.929634 2.556270 27 H 4.283893 5.639063 6.268373 5.762607 4.443252 28 H 5.305870 6.522648 7.086480 6.589891 5.391080 29 H 7.552819 8.694610 9.293787 8.864299 7.752970 30 H 9.128168 10.014650 10.955383 11.088017 10.301733 31 H 9.791171 10.821721 11.837573 11.917689 10.997127 21 22 23 24 25 21 H 0.000000 22 H 2.459578 0.000000 23 H 4.272440 2.476294 0.000000 24 H 4.925136 4.277700 2.472047 0.000000 25 H 4.274599 4.941532 4.280112 2.460757 0.000000 26 H 2.284380 4.588684 5.796571 5.483409 3.781785 27 H 4.379972 6.566109 7.347277 6.376324 4.097861 28 H 5.290738 7.315635 8.102540 7.213725 5.151979 29 H 7.634766 9.545141 10.249182 9.269966 7.288013 30 H 10.616527 11.940090 11.720992 10.116005 8.513560 31 H 11.256915 12.812955 12.681165 10.949615 9.080387 26 27 28 29 30 26 H 0.000000 27 H 2.268208 0.000000 28 H 3.800792 2.227638 0.000000 29 H 6.269174 4.541805 2.489761 0.000000 30 H 9.419706 7.613367 6.030357 4.572622 0.000000 31 H 9.748551 7.697405 6.348107 4.796868 1.803020 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.426956 -0.781989 -0.683837 2 8 0 -4.420022 -1.460394 0.052632 3 6 0 -3.339680 -0.623482 0.068471 4 6 0 -3.714033 0.614317 -0.443363 5 8 0 -5.026480 0.581760 -0.796345 6 6 0 -2.836537 1.665347 -0.520181 7 6 0 -1.540395 1.434294 -0.050516 8 6 0 -1.160902 0.200885 0.463746 9 6 0 -2.076361 -0.865710 0.524606 10 1 0 -1.769006 -1.822754 0.919112 11 6 0 0.231042 -0.068455 0.936211 12 8 0 0.589276 -1.208545 1.146770 13 6 0 1.100687 1.113282 1.172551 14 6 0 2.397089 1.288612 0.889006 15 6 0 3.405386 0.442109 0.236687 16 6 0 3.411152 -0.955074 0.246303 17 6 0 4.416490 -1.652602 -0.406352 18 6 0 5.429022 -0.979320 -1.074179 19 6 0 5.444538 0.408776 -1.076252 20 6 0 4.448966 1.107838 -0.417427 21 1 0 4.467327 2.190777 -0.413109 22 1 0 6.235590 0.944413 -1.583299 23 1 0 6.209495 -1.531741 -1.579922 24 1 0 4.410129 -2.733946 -0.384932 25 1 0 2.638408 -1.484296 0.778986 26 1 0 2.777843 2.279330 1.121881 27 1 0 0.582343 1.964783 1.596862 28 1 0 -0.814970 2.232393 -0.117277 29 1 0 -3.138208 2.619928 -0.924305 30 1 0 -5.506812 -1.216992 -1.683665 31 1 0 -6.371383 -0.837431 -0.147654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1672087 0.1459784 0.1392192 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.5086306637 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000014 -0.000064 Ang= -0.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -842.523892293 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0056 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 0.000016289 0.000014069 0.000022799 2 8 -0.000000329 0.000012009 -0.000013178 3 6 -0.000021628 0.000011157 -0.000057832 4 6 -0.000054691 -0.000013423 0.000013708 5 8 -0.000006556 0.000005204 -0.000002322 6 6 0.000063538 0.000006883 0.000043424 7 6 0.000014677 0.000016042 -0.000079225 8 6 -0.000113069 -0.000019297 0.000025613 9 6 0.000082034 0.000011905 0.000041997 10 1 -0.000008967 -0.000004797 -0.000010024 11 6 0.000010428 -0.000008383 0.000058264 12 8 0.000026006 0.000000237 -0.000042494 13 6 -0.000003599 0.000011128 -0.000016761 14 6 -0.000027264 0.000004014 0.000013732 15 6 -0.000010539 -0.000011882 -0.000013587 16 6 -0.000001338 0.000005551 0.000024900 17 6 0.000001513 -0.000027227 -0.000002064 18 6 -0.000007522 0.000002782 0.000010075 19 6 0.000019432 0.000014154 -0.000009233 20 6 0.000015064 -0.000003087 -0.000000660 21 1 -0.000003013 0.000000120 0.000004193 22 1 -0.000004687 -0.000010821 -0.000004482 23 1 0.000003383 -0.000002147 -0.000003767 24 1 0.000004632 0.000001412 -0.000003908 25 1 0.000007331 0.000004028 -0.000014393 26 1 -0.000002998 -0.000002628 0.000011206 27 1 0.000005709 -0.000009084 -0.000012770 28 1 -0.000002710 0.000004769 0.000022754 29 1 -0.000012936 -0.000001244 -0.000005792 30 1 0.000007697 -0.000003545 0.000000139 31 1 0.000004113 -0.000007898 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113069 RMS 0.000024587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051457 RMS 0.000012775 Search for a local minimum. Step number 17 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -7.63D-07 DEPred=-5.69D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.99D-02 DXMaxT set to 3.15D-01 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00107 0.00203 0.00888 0.00926 0.01746 Eigenvalues --- 0.01781 0.01948 0.02013 0.02043 0.02057 Eigenvalues --- 0.02087 0.02093 0.02132 0.02146 0.02153 Eigenvalues --- 0.02165 0.02171 0.02174 0.02197 0.02232 Eigenvalues --- 0.02244 0.02255 0.02347 0.02380 0.02958 Eigenvalues --- 0.05163 0.07747 0.09918 0.11654 0.11942 Eigenvalues --- 0.15387 0.15881 0.15992 0.15997 0.16002 Eigenvalues --- 0.16008 0.16011 0.16017 0.16143 0.16208 Eigenvalues --- 0.21347 0.22007 0.22037 0.22474 0.23282 Eigenvalues --- 0.23510 0.23891 0.24365 0.24444 0.24784 Eigenvalues --- 0.24926 0.25133 0.31899 0.33268 0.33945 Eigenvalues --- 0.34145 0.34727 0.35029 0.35139 0.35144 Eigenvalues --- 0.35278 0.35294 0.35313 0.35390 0.35463 Eigenvalues --- 0.35538 0.35759 0.36350 0.38895 0.39369 Eigenvalues --- 0.41208 0.41561 0.41771 0.42282 0.44688 Eigenvalues --- 0.45142 0.45940 0.46241 0.46851 0.47048 Eigenvalues --- 0.47370 0.47702 0.48426 0.51448 0.52539 Eigenvalues --- 0.88549 1.04553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.57131051D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72958 -0.86323 0.17486 -0.11513 0.07392 Iteration 1 RMS(Cart)= 0.00221776 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68350 -0.00002 -0.00009 -0.00005 -0.00014 2.68336 R2 2.69434 -0.00001 0.00006 -0.00004 0.00001 2.69435 R3 2.06600 0.00000 0.00009 0.00002 0.00011 2.06611 R4 2.05495 -0.00001 -0.00011 0.00000 -0.00011 2.05484 R5 2.58265 -0.00001 0.00011 0.00001 0.00011 2.58276 R6 2.62819 -0.00002 0.00001 -0.00003 -0.00002 2.62817 R7 2.57912 0.00004 0.00001 0.00006 0.00007 2.57919 R8 2.56904 -0.00001 0.00004 0.00003 0.00007 2.56910 R9 2.59145 0.00003 0.00003 0.00004 0.00007 2.59152 R10 2.64154 -0.00004 -0.00003 -0.00006 -0.00009 2.64145 R11 2.04016 0.00000 -0.00001 0.00000 0.00000 2.04015 R12 2.62514 0.00004 0.00006 0.00008 0.00014 2.62528 R13 2.04201 0.00000 0.00000 -0.00001 -0.00001 2.04199 R14 2.65867 -0.00005 -0.00004 -0.00008 -0.00012 2.65856 R15 2.82403 0.00002 -0.00004 0.00008 0.00005 2.82408 R16 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R17 2.29310 -0.00004 0.00007 -0.00005 0.00002 2.29311 R18 2.80842 -0.00001 -0.00017 0.00003 -0.00013 2.80828 R19 2.52955 0.00001 0.00007 0.00000 0.00007 2.52962 R20 2.04735 0.00000 -0.00001 -0.00001 -0.00002 2.04732 R21 2.77652 0.00001 -0.00007 0.00007 0.00000 2.77651 R22 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R23 2.64038 0.00000 0.00002 -0.00001 0.00000 2.64038 R24 2.64570 0.00002 0.00003 0.00003 0.00006 2.64576 R25 2.62067 0.00001 0.00000 0.00002 0.00002 2.62069 R26 2.03614 -0.00001 -0.00001 -0.00001 -0.00002 2.03612 R27 2.62156 0.00000 -0.00002 0.00000 -0.00002 2.62154 R28 2.04388 -0.00001 -0.00001 0.00000 -0.00001 2.04387 R29 2.62329 0.00001 0.00001 0.00002 0.00003 2.62331 R30 2.04412 0.00000 0.00000 0.00001 0.00000 2.04413 R31 2.61432 0.00000 -0.00002 0.00000 -0.00002 2.61430 R32 2.04385 0.00000 -0.00001 0.00000 -0.00001 2.04384 R33 2.04677 0.00000 0.00000 0.00000 -0.00001 2.04676 A1 1.87413 0.00001 -0.00012 -0.00006 -0.00019 1.87394 A2 1.91346 0.00000 0.00006 -0.00012 -0.00006 1.91341 A3 1.91321 0.00000 -0.00001 0.00011 0.00010 1.91331 A4 1.90597 0.00000 -0.00011 -0.00005 -0.00016 1.90581 A5 1.90881 0.00000 -0.00002 0.00014 0.00012 1.90894 A6 1.94680 0.00000 0.00019 -0.00002 0.00017 1.94696 A7 1.84833 -0.00001 -0.00038 -0.00010 -0.00049 1.84784 A8 1.90495 0.00000 -0.00009 -0.00002 -0.00011 1.90484 A9 2.24836 0.00000 0.00003 0.00005 0.00008 2.24844 A10 2.12952 0.00000 0.00005 -0.00003 0.00002 2.12955 A11 1.91144 0.00001 -0.00003 -0.00004 -0.00007 1.91137 A12 2.12999 0.00000 -0.00002 0.00001 -0.00001 2.12998 A13 2.24153 -0.00001 0.00005 0.00003 0.00008 2.24160 A14 1.84791 -0.00001 -0.00042 -0.00009 -0.00051 1.84740 A15 2.03513 0.00000 -0.00003 0.00000 -0.00003 2.03510 A16 2.11746 -0.00001 0.00001 -0.00008 -0.00006 2.11740 A17 2.13060 0.00002 0.00001 0.00008 0.00009 2.13069 A18 2.12286 0.00000 0.00004 0.00000 0.00003 2.12290 A19 2.07105 0.00002 0.00002 0.00005 0.00007 2.07112 A20 2.08892 -0.00002 -0.00006 -0.00005 -0.00010 2.08881 A21 2.10757 0.00000 0.00000 0.00000 -0.00001 2.10757 A22 2.13118 -0.00004 -0.00012 0.00001 -0.00011 2.13107 A23 2.04402 0.00004 0.00012 -0.00001 0.00011 2.04413 A24 2.04125 0.00000 -0.00003 0.00002 -0.00001 2.04124 A25 2.14464 -0.00001 0.00007 -0.00010 -0.00003 2.14462 A26 2.09729 0.00001 -0.00004 0.00008 0.00004 2.09733 A27 2.09344 0.00000 -0.00006 -0.00004 -0.00010 2.09333 A28 2.03981 -0.00002 0.00009 -0.00002 0.00007 2.03988 A29 2.14927 0.00002 -0.00002 0.00006 0.00004 2.14931 A30 2.26165 0.00002 0.00008 -0.00002 0.00006 2.26171 A31 1.99026 -0.00001 0.00011 0.00000 0.00011 1.99037 A32 2.03016 -0.00001 -0.00019 0.00002 -0.00017 2.02999 A33 2.32295 0.00005 0.00034 0.00006 0.00040 2.32336 A34 1.99697 -0.00002 -0.00019 0.00001 -0.00018 1.99679 A35 1.96057 -0.00003 -0.00016 -0.00006 -0.00022 1.96035 A36 2.18450 0.00001 0.00022 -0.00006 0.00016 2.18466 A37 2.03197 -0.00001 -0.00018 0.00004 -0.00014 2.03184 A38 2.06648 0.00000 -0.00004 0.00001 -0.00003 2.06645 A39 2.09753 0.00000 0.00003 -0.00002 0.00002 2.09755 A40 2.08471 -0.00002 -0.00012 -0.00001 -0.00014 2.08458 A41 2.10079 0.00001 0.00009 0.00003 0.00012 2.10091 A42 2.10779 0.00000 -0.00001 0.00000 -0.00001 2.10778 A43 2.08207 0.00000 0.00002 -0.00002 0.00000 2.08207 A44 2.09330 0.00000 -0.00001 0.00002 0.00001 2.09331 A45 2.08768 0.00001 0.00000 0.00002 0.00002 2.08770 A46 2.09883 0.00000 0.00000 0.00001 0.00001 2.09884 A47 2.09659 0.00000 0.00000 -0.00003 -0.00003 2.09656 A48 2.09038 0.00000 0.00000 -0.00002 -0.00002 2.09037 A49 2.09912 -0.00001 -0.00005 -0.00001 -0.00006 2.09907 A50 2.09364 0.00001 0.00005 0.00002 0.00007 2.09372 A51 2.11604 0.00000 0.00002 0.00000 0.00002 2.11606 A52 2.07854 0.00000 -0.00003 0.00001 -0.00001 2.07853 A53 2.08855 0.00000 0.00001 -0.00001 0.00000 2.08855 D1 -0.25267 0.00000 -0.00341 -0.00109 -0.00451 -0.25717 D2 1.81605 -0.00001 -0.00359 -0.00125 -0.00483 1.81121 D3 -2.32465 -0.00001 -0.00331 -0.00129 -0.00460 -2.32924 D4 0.24959 0.00000 0.00340 0.00103 0.00443 0.25402 D5 -1.82396 0.00001 0.00346 0.00123 0.00470 -1.81927 D6 2.32440 0.00001 0.00331 0.00120 0.00451 2.32891 D7 0.16112 0.00000 0.00213 0.00074 0.00287 0.16399 D8 -3.00899 0.00001 0.00196 0.00063 0.00259 -3.00640 D9 -0.00543 0.00000 -0.00002 -0.00011 -0.00012 -0.00555 D10 3.11521 0.00000 -0.00020 -0.00008 -0.00028 3.11493 D11 -3.12082 0.00000 0.00014 0.00000 0.00013 -3.12069 D12 -0.00018 0.00000 -0.00004 0.00003 -0.00002 -0.00020 D13 -3.10262 0.00000 0.00019 0.00009 0.00028 -3.10234 D14 0.03843 0.00000 0.00023 0.00012 0.00035 0.03878 D15 0.00719 0.00000 0.00000 -0.00003 -0.00003 0.00716 D16 -3.13494 0.00000 0.00004 0.00000 0.00003 -3.13491 D17 -0.15202 0.00000 -0.00208 -0.00057 -0.00266 -0.15468 D18 3.01224 0.00000 -0.00189 -0.00060 -0.00249 3.00975 D19 -0.00519 0.00000 0.00005 0.00000 0.00006 -0.00514 D20 3.13612 0.00000 0.00005 -0.00006 -0.00001 3.13610 D21 3.11119 0.00000 -0.00017 0.00004 -0.00013 3.11106 D22 -0.03069 0.00000 -0.00017 -0.00003 -0.00020 -0.03089 D23 0.00340 0.00000 -0.00002 -0.00002 -0.00004 0.00336 D24 3.11617 0.00000 -0.00007 0.00002 -0.00005 3.11612 D25 -3.13791 0.00000 -0.00002 0.00004 0.00003 -3.13788 D26 -0.02514 0.00000 -0.00006 0.00008 0.00002 -0.02512 D27 0.00367 0.00000 -0.00002 0.00001 -0.00001 0.00367 D28 3.11360 0.00000 -0.00023 0.00003 -0.00020 3.11340 D29 -3.10881 0.00000 0.00002 -0.00003 0.00000 -3.10881 D30 0.00112 0.00000 -0.00019 -0.00001 -0.00019 0.00093 D31 -0.00885 0.00000 0.00003 0.00002 0.00004 -0.00880 D32 3.13327 0.00000 0.00000 -0.00001 -0.00002 3.13325 D33 -3.12030 0.00000 0.00023 -0.00001 0.00023 -3.12008 D34 0.02181 0.00000 0.00020 -0.00004 0.00017 0.02198 D35 -2.90641 0.00001 -0.00010 0.00040 0.00030 -2.90610 D36 0.27335 0.00000 -0.00031 0.00046 0.00014 0.27349 D37 0.20461 0.00000 -0.00031 0.00042 0.00012 0.20473 D38 -2.89882 0.00000 -0.00052 0.00048 -0.00004 -2.89886 D39 -2.43636 -0.00001 -0.00102 -0.00122 -0.00224 -2.43860 D40 0.65203 -0.00002 -0.00100 -0.00126 -0.00226 0.64976 D41 0.74472 -0.00002 -0.00124 -0.00116 -0.00240 0.74232 D42 -2.45007 -0.00002 -0.00122 -0.00120 -0.00243 -2.45250 D43 0.03172 0.00000 0.00010 -0.00010 -0.00001 0.03171 D44 3.08670 0.00000 0.00007 -0.00004 0.00002 3.08673 D45 -3.05567 0.00000 0.00008 -0.00006 0.00001 -3.05565 D46 -0.00068 0.00000 0.00004 0.00000 0.00004 -0.00064 D47 -0.50691 -0.00001 0.00003 -0.00057 -0.00054 -0.50744 D48 2.65858 0.00000 0.00004 -0.00029 -0.00025 2.65833 D49 2.71994 -0.00001 0.00007 -0.00063 -0.00057 2.71937 D50 -0.39776 -0.00001 0.00007 -0.00035 -0.00028 -0.39804 D51 3.14100 0.00001 0.00031 -0.00006 0.00025 3.14126 D52 -0.01914 0.00001 0.00005 0.00040 0.00045 -0.01868 D53 -0.02492 0.00000 0.00030 -0.00034 -0.00004 -0.02496 D54 3.09813 0.00000 0.00005 0.00011 0.00016 3.09829 D55 -3.12975 0.00000 -0.00017 -0.00001 -0.00018 -3.12992 D56 0.00108 0.00000 -0.00007 -0.00011 -0.00018 0.00090 D57 0.03405 0.00000 -0.00017 0.00025 0.00009 0.03414 D58 -3.11830 0.00000 -0.00007 0.00015 0.00008 -3.11822 D59 0.00189 0.00000 -0.00028 0.00037 0.00009 0.00198 D60 3.13549 0.00000 -0.00026 0.00025 0.00000 3.13549 D61 -3.12099 0.00000 -0.00002 -0.00009 -0.00011 -3.12109 D62 0.01262 0.00000 0.00001 -0.00021 -0.00020 0.01242 D63 0.01295 0.00000 0.00011 -0.00030 -0.00018 0.01277 D64 3.14083 0.00000 0.00002 -0.00002 0.00000 3.14083 D65 -3.12061 0.00000 0.00009 -0.00017 -0.00009 -3.12069 D66 0.00728 0.00000 -0.00001 0.00010 0.00009 0.00737 D67 -0.00408 0.00000 0.00003 0.00020 0.00023 -0.00385 D68 3.12853 0.00000 0.00013 0.00013 0.00026 3.12879 D69 -3.13198 0.00000 0.00012 -0.00008 0.00005 -3.13193 D70 0.00063 0.00000 0.00022 -0.00014 0.00008 0.00071 D71 -0.01975 0.00000 0.00000 -0.00018 -0.00018 -0.01993 D72 3.13267 0.00000 -0.00009 -0.00008 -0.00018 3.13249 D73 3.13080 0.00000 -0.00010 -0.00012 -0.00022 3.13059 D74 0.00003 0.00000 -0.00020 -0.00002 -0.00021 -0.00018 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007652 0.001800 NO RMS Displacement 0.002217 0.001200 NO Predicted change in Energy=-1.847974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155344 -0.198558 -0.095498 2 8 0 0.145655 -0.393732 1.310964 3 6 0 1.431547 -0.187895 1.725801 4 6 0 2.173984 0.329804 0.669860 5 8 0 1.379375 0.453504 -0.426299 6 6 0 3.496914 0.664487 0.805912 7 6 0 4.066502 0.465257 2.066746 8 6 0 3.329700 -0.049557 3.126022 9 6 0 1.975724 -0.393850 2.960412 10 1 0 1.414030 -0.800480 3.788170 11 6 0 3.937026 -0.299901 4.468345 12 8 0 3.341687 -0.968918 5.287174 13 6 0 5.247799 0.344064 4.743329 14 6 0 6.321148 -0.143100 5.377746 15 6 0 6.622295 -1.445784 5.986903 16 6 0 5.677533 -2.311519 6.543842 17 6 0 6.077883 -3.520537 7.092690 18 6 0 7.415535 -3.888121 7.100349 19 6 0 8.366132 -3.029097 6.565994 20 6 0 7.971492 -1.817618 6.027064 21 1 0 8.715493 -1.144973 5.618266 22 1 0 9.413187 -3.299854 6.577168 23 1 0 7.718685 -4.832835 7.531280 24 1 0 5.335172 -4.177201 7.525082 25 1 0 4.639261 -2.023901 6.558179 26 1 0 7.176109 0.527361 5.393524 27 1 0 5.348316 1.337486 4.322906 28 1 0 5.113225 0.695324 2.204904 29 1 0 4.063598 1.060885 -0.023110 30 1 0 0.116024 -1.167211 -0.601019 31 1 0 -0.680133 0.435718 -0.381943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419973 0.000000 3 C 2.223946 1.366739 0.000000 4 C 2.222577 2.246917 1.390768 0.000000 5 O 1.425787 2.293024 2.246252 1.359511 0.000000 6 C 3.566998 3.550471 2.416297 1.371374 2.459030 7 C 4.518087 4.084374 2.736027 2.356112 3.665523 8 C 4.525145 3.681173 2.362783 2.740863 4.083605 9 C 3.562374 2.463702 1.364848 2.410313 3.541674 10 H 4.126679 2.812608 2.151496 3.402783 4.397207 11 C 5.927905 4.934810 3.716385 4.234777 5.573754 12 O 6.302333 5.133780 4.116067 4.936577 6.206265 13 C 7.045693 6.193330 4.894102 5.103106 6.457688 14 C 8.244793 7.398529 6.103024 6.291804 7.646175 15 C 8.965078 8.057175 6.832506 7.156195 8.498509 16 C 8.890445 7.852553 6.764000 7.331787 8.643054 17 C 9.888481 8.854184 7.842094 8.445016 9.716181 18 C 10.867541 9.928689 8.853561 9.306768 10.579951 19 C 10.945523 10.106271 8.921231 9.186366 10.480241 20 C 10.059786 9.247311 7.995482 8.180596 9.500520 21 H 10.335325 9.620776 8.314033 8.333848 9.639010 22 H 11.825826 11.048329 9.845132 10.023809 11.299485 23 H 11.698222 10.758659 9.736897 10.221332 11.465395 24 H 10.036606 8.936497 8.048882 8.792057 10.015798 25 H 8.228537 7.098113 6.083768 6.803662 8.096131 26 H 8.941334 8.181869 6.853012 6.882825 8.214494 27 H 6.989183 6.255924 4.940933 4.943334 6.252109 28 H 5.538182 5.163518 3.816329 3.336031 4.574204 29 H 4.106810 4.387020 3.397917 2.141339 2.781461 30 H 1.093337 2.062723 2.846709 2.844537 2.062354 31 H 1.087373 2.058118 3.048060 3.043598 2.060063 6 7 8 9 10 6 C 0.000000 7 C 1.397793 0.000000 8 C 2.433255 1.389236 0.000000 9 C 2.841825 2.430650 1.406847 0.000000 10 H 3.921530 3.406024 2.161508 1.079829 0.000000 11 C 3.812762 2.523868 1.494438 2.475762 2.660588 12 O 4.772192 3.599080 2.348605 2.758692 2.447702 13 C 4.321056 2.928182 2.539630 3.798656 4.113404 14 C 5.434166 4.051697 3.745366 4.978864 5.199875 15 C 6.408113 5.054877 4.579876 5.644186 5.690067 16 C 6.821697 5.509110 4.723376 5.497437 5.296643 17 C 7.981191 6.722524 5.944297 6.609055 6.330094 18 C 8.700676 7.450173 6.871964 7.677275 7.518119 19 C 8.398238 7.137266 6.787983 7.796286 7.811195 20 C 7.310480 6.012036 5.752244 6.883364 7.003394 21 H 7.325740 6.067887 6.034731 7.283740 7.535203 22 H 9.166552 7.943992 7.712564 8.765936 8.832434 23 H 9.657871 8.442118 7.845332 8.577822 8.367761 24 H 8.483418 7.277044 6.356972 6.814385 6.382955 25 H 6.451431 5.166908 4.170454 4.763972 4.424006 26 H 5.882301 4.554225 4.502139 5.814867 6.127143 27 H 4.031112 2.737533 2.726027 4.028436 4.509484 28 H 2.137894 1.080577 2.141090 3.406025 4.292808 29 H 1.079602 2.173081 3.418878 3.921336 5.001075 30 H 4.094508 5.038671 5.046554 4.091498 4.591764 31 H 4.348685 5.341114 5.349774 4.348919 4.827375 11 12 13 14 15 11 C 0.000000 12 O 1.213463 0.000000 13 C 1.486079 2.377593 0.000000 14 C 2.556488 3.093116 1.338615 0.000000 15 C 3.290856 3.388127 2.576678 1.469268 0.000000 16 C 3.373968 2.972872 3.237073 2.544811 1.397231 17 C 4.673645 4.154204 4.598226 3.795695 2.413245 18 C 5.648256 5.329689 5.307166 4.265001 2.798929 19 C 5.609423 5.578958 4.942097 3.731337 2.425531 20 C 4.583665 4.764748 3.706662 2.439111 1.400074 21 H 4.987004 5.386873 3.873970 2.606624 2.146592 22 H 6.590538 6.630268 5.830228 4.578691 3.402215 23 H 6.650564 6.254916 6.377949 5.346442 3.880630 24 H 5.131463 4.390364 5.309201 4.675166 3.388705 25 H 2.798699 2.100510 3.044874 2.785602 2.143128 26 H 3.468714 4.117396 2.043216 1.086612 2.133567 27 H 2.166547 3.205600 1.083396 2.061849 3.484034 28 H 2.738080 3.925358 2.566144 3.496992 4.600559 29 H 4.694777 5.730652 4.963377 5.976232 6.996468 30 H 6.407085 6.716773 7.561820 8.677442 9.263362 31 H 6.736808 7.091327 7.836912 9.084436 9.870547 16 17 18 19 20 16 C 0.000000 17 C 1.386809 0.000000 18 C 2.411643 1.387260 0.000000 19 C 2.782800 2.398960 1.388198 0.000000 20 C 2.402758 2.760661 2.397502 1.383427 0.000000 21 H 3.383300 3.843725 3.378065 2.137794 1.083099 22 H 3.864327 3.382117 2.147182 1.081553 2.139655 23 H 3.390924 2.146327 1.081705 2.145795 3.379070 24 H 2.135606 1.081568 2.142866 3.380046 3.842118 25 H 1.077468 2.143654 3.387766 3.860058 3.380591 26 H 3.410014 4.525345 4.739943 3.929279 2.555960 27 H 4.284411 5.639535 6.268537 5.762439 4.442959 28 H 5.309042 6.526446 7.090414 6.593316 5.393836 29 H 7.556637 8.699505 9.299022 8.868824 7.756418 30 H 9.126273 10.013744 10.954327 11.085891 10.298684 31 H 9.794576 10.825565 11.841457 11.921144 11.000159 21 22 23 24 25 21 H 0.000000 22 H 2.459630 0.000000 23 H 4.272420 2.476227 0.000000 24 H 4.925132 4.277673 2.472049 0.000000 25 H 4.274531 4.941536 4.280173 2.460873 0.000000 26 H 2.284056 4.588366 5.796213 5.483201 3.781660 27 H 4.379319 6.565804 7.347460 6.376980 4.098552 28 H 5.292832 7.319003 8.106741 7.217690 5.154593 29 H 7.637477 9.549754 10.254970 9.275217 7.291136 30 H 10.612769 11.937829 11.720560 10.115980 8.511622 31 H 11.259613 12.816350 12.685302 10.953719 9.083555 26 27 28 29 30 26 H 0.000000 27 H 2.267896 0.000000 28 H 3.801447 2.225662 0.000000 29 H 6.269952 4.540360 2.489859 0.000000 30 H 9.415462 7.608904 6.026132 4.569654 0.000000 31 H 9.751151 7.700064 6.349974 4.798186 1.803120 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.426938 -0.782997 -0.684868 2 8 0 -4.421002 -1.460714 0.053451 3 6 0 -3.340659 -0.623695 0.068790 4 6 0 -3.715771 0.614382 -0.441790 5 8 0 -5.028583 0.581691 -0.793537 6 6 0 -2.838599 1.665738 -0.518510 7 6 0 -1.542050 1.434630 -0.050138 8 6 0 -1.161775 0.200864 0.462884 9 6 0 -2.076872 -0.865961 0.523717 10 1 0 -1.768971 -1.823246 0.917205 11 6 0 0.230772 -0.068400 0.933689 12 8 0 0.589543 -1.208605 1.142754 13 6 0 1.100302 1.113318 1.170102 14 6 0 2.396960 1.288480 0.887459 15 6 0 3.406133 0.442067 0.236381 16 6 0 3.412869 -0.955108 0.246907 17 6 0 4.419258 -1.652377 -0.404425 18 6 0 5.431950 -0.978830 -1.071718 19 6 0 5.446464 0.409289 -1.074790 20 6 0 4.449877 1.108084 -0.417244 21 1 0 4.467529 2.191033 -0.413551 22 1 0 6.237525 0.945072 -1.581660 23 1 0 6.213249 -1.531030 -1.576428 24 1 0 4.413623 -2.733704 -0.382297 25 1 0 2.639878 -1.484395 0.779145 26 1 0 2.777396 2.279337 1.120256 27 1 0 0.581816 1.965123 1.593595 28 1 0 -0.816815 2.232896 -0.116872 29 1 0 -3.140914 2.620517 -0.921678 30 1 0 -5.502571 -1.216191 -1.685872 31 1 0 -6.372925 -0.841287 -0.151866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1685482 0.1459066 0.1391293 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.4423387369 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000018 -0.000059 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.523892538 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0056 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 0.000034938 0.000011050 0.000007767 2 8 0.000004790 0.000003475 0.000002298 3 6 -0.000026944 0.000006211 -0.000030046 4 6 -0.000017238 -0.000006297 0.000009356 5 8 -0.000019509 -0.000000137 -0.000003689 6 6 0.000029447 0.000002044 0.000024742 7 6 0.000000169 0.000008166 -0.000036183 8 6 -0.000046403 0.000002260 -0.000008138 9 6 0.000050937 0.000007067 0.000027528 10 1 -0.000007856 -0.000004082 -0.000006737 11 6 -0.000013168 -0.000024233 0.000069248 12 8 0.000031642 -0.000006307 -0.000032154 13 6 0.000007536 0.000008537 -0.000012602 14 6 -0.000023207 0.000010699 0.000011323 15 6 0.000002908 -0.000015589 0.000002893 16 6 -0.000004473 0.000016668 -0.000006744 17 6 -0.000000887 -0.000008777 0.000011385 18 6 -0.000003640 -0.000003564 -0.000008971 19 6 0.000007297 0.000006658 0.000000651 20 6 0.000006645 -0.000002279 -0.000006526 21 1 -0.000001058 -0.000000480 0.000000655 22 1 0.000000269 -0.000001849 -0.000000326 23 1 0.000002066 -0.000002778 -0.000003795 24 1 0.000001495 -0.000001680 -0.000003138 25 1 -0.000005220 -0.000001106 -0.000011258 26 1 -0.000000199 -0.000000094 0.000005975 27 1 0.000001661 -0.000006943 -0.000002707 28 1 -0.000002119 0.000002673 0.000007523 29 1 -0.000006834 0.000002571 -0.000002684 30 1 -0.000003233 -0.000001765 -0.000005075 31 1 0.000000190 -0.000000122 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069248 RMS 0.000015661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042510 RMS 0.000009796 Search for a local minimum. Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.45D-07 DEPred=-1.85D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.34D-02 DXMaxT set to 3.15D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00183 0.00544 0.00885 0.01744 Eigenvalues --- 0.01767 0.01946 0.02014 0.02042 0.02061 Eigenvalues --- 0.02086 0.02095 0.02124 0.02142 0.02150 Eigenvalues --- 0.02155 0.02168 0.02172 0.02198 0.02232 Eigenvalues --- 0.02245 0.02258 0.02335 0.02403 0.02935 Eigenvalues --- 0.05119 0.07774 0.09922 0.11659 0.11942 Eigenvalues --- 0.15463 0.15739 0.15960 0.15992 0.15998 Eigenvalues --- 0.16002 0.16011 0.16014 0.16041 0.16182 Eigenvalues --- 0.21426 0.22004 0.22008 0.22471 0.23124 Eigenvalues --- 0.23521 0.23789 0.24311 0.24513 0.24781 Eigenvalues --- 0.24898 0.25250 0.31725 0.33151 0.33921 Eigenvalues --- 0.34175 0.34723 0.35017 0.35136 0.35145 Eigenvalues --- 0.35276 0.35286 0.35309 0.35382 0.35458 Eigenvalues --- 0.35543 0.35722 0.36391 0.38672 0.39036 Eigenvalues --- 0.41178 0.41291 0.41699 0.42254 0.44036 Eigenvalues --- 0.45119 0.45979 0.46255 0.46870 0.47000 Eigenvalues --- 0.47400 0.47674 0.48395 0.50829 0.52486 Eigenvalues --- 0.90391 1.11171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.78421235D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88732 -0.94405 -0.16291 0.28074 -0.06111 Iteration 1 RMS(Cart)= 0.00314012 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68336 0.00000 -0.00007 0.00002 -0.00004 2.68332 R2 2.69435 -0.00002 -0.00004 -0.00001 -0.00005 2.69429 R3 2.06611 0.00001 0.00004 0.00001 0.00005 2.06616 R4 2.05484 0.00000 -0.00004 0.00000 -0.00004 2.05480 R5 2.58276 -0.00001 0.00000 0.00000 0.00000 2.58276 R6 2.62817 -0.00001 -0.00008 0.00002 -0.00007 2.62810 R7 2.57919 0.00002 0.00013 -0.00001 0.00011 2.57930 R8 2.56910 0.00000 0.00002 0.00001 0.00004 2.56914 R9 2.59152 0.00001 0.00010 -0.00002 0.00008 2.59160 R10 2.64145 -0.00002 -0.00013 0.00001 -0.00012 2.64133 R11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R12 2.62528 0.00002 0.00017 -0.00003 0.00014 2.62542 R13 2.04199 0.00000 -0.00001 0.00000 -0.00001 2.04198 R14 2.65856 -0.00003 -0.00019 0.00002 -0.00016 2.65839 R15 2.82408 0.00002 0.00010 0.00004 0.00013 2.82421 R16 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R17 2.29311 -0.00004 -0.00005 0.00002 -0.00003 2.29308 R18 2.80828 0.00000 -0.00002 -0.00008 -0.00010 2.80818 R19 2.52962 -0.00002 0.00003 0.00004 0.00006 2.52968 R20 2.04732 0.00000 -0.00002 -0.00002 -0.00004 2.04728 R21 2.77651 0.00000 0.00006 -0.00005 0.00000 2.77651 R22 2.05340 0.00000 0.00000 0.00001 0.00001 2.05341 R23 2.64038 -0.00001 0.00000 -0.00001 -0.00001 2.64037 R24 2.64576 0.00000 0.00003 0.00003 0.00005 2.64581 R25 2.62069 0.00001 0.00002 0.00002 0.00004 2.62073 R26 2.03612 0.00001 -0.00001 -0.00001 -0.00003 2.03609 R27 2.62154 0.00000 -0.00003 0.00002 -0.00001 2.62153 R28 2.04387 0.00000 -0.00001 0.00000 -0.00001 2.04386 R29 2.62331 0.00001 0.00003 0.00001 0.00003 2.62335 R30 2.04413 0.00000 0.00000 0.00001 0.00001 2.04413 R31 2.61430 0.00000 -0.00002 0.00000 -0.00002 2.61428 R32 2.04384 0.00000 -0.00001 0.00001 0.00000 2.04384 R33 2.04676 0.00000 -0.00001 0.00000 0.00000 2.04676 A1 1.87394 0.00001 -0.00004 0.00003 0.00000 1.87394 A2 1.91341 0.00000 -0.00004 0.00003 -0.00001 1.91340 A3 1.91331 0.00000 0.00003 -0.00003 0.00000 1.91331 A4 1.90581 0.00000 -0.00004 0.00004 0.00000 1.90581 A5 1.90894 0.00000 0.00006 -0.00006 0.00000 1.90893 A6 1.94696 0.00000 0.00002 -0.00001 0.00001 1.94697 A7 1.84784 -0.00001 -0.00015 -0.00004 -0.00019 1.84766 A8 1.90484 0.00000 -0.00002 0.00001 -0.00001 1.90483 A9 2.24844 0.00000 0.00004 0.00000 0.00003 2.24847 A10 2.12955 -0.00001 -0.00002 0.00000 -0.00002 2.12952 A11 1.91137 0.00000 -0.00001 0.00001 0.00000 1.91137 A12 2.12998 0.00000 0.00002 -0.00001 0.00000 2.12999 A13 2.24160 0.00000 0.00000 0.00000 0.00000 2.24160 A14 1.84740 -0.00001 -0.00016 -0.00004 -0.00020 1.84721 A15 2.03510 0.00000 -0.00002 0.00001 -0.00001 2.03509 A16 2.11740 -0.00001 -0.00014 0.00001 -0.00013 2.11727 A17 2.13069 0.00001 0.00016 -0.00003 0.00013 2.13082 A18 2.12290 0.00000 0.00001 0.00001 0.00001 2.12291 A19 2.07112 0.00000 0.00016 -0.00008 0.00007 2.07119 A20 2.08881 -0.00001 -0.00016 0.00007 -0.00009 2.08873 A21 2.10757 0.00000 0.00001 -0.00002 -0.00001 2.10756 A22 2.13107 0.00000 -0.00016 0.00013 -0.00002 2.13105 A23 2.04413 0.00000 0.00014 -0.00011 0.00003 2.04416 A24 2.04124 0.00000 0.00001 0.00002 0.00002 2.04126 A25 2.14462 -0.00001 -0.00014 0.00000 -0.00014 2.14448 A26 2.09733 0.00001 0.00013 -0.00002 0.00011 2.09744 A27 2.09333 0.00000 -0.00007 -0.00006 -0.00013 2.09320 A28 2.03988 0.00000 -0.00001 -0.00003 -0.00004 2.03984 A29 2.14931 0.00000 0.00008 0.00009 0.00017 2.14949 A30 2.26171 -0.00004 0.00009 0.00000 0.00009 2.26180 A31 1.99037 0.00002 -0.00001 0.00008 0.00007 1.99044 A32 2.02999 0.00002 -0.00007 -0.00008 -0.00016 2.02983 A33 2.32336 -0.00004 0.00032 0.00008 0.00040 2.32375 A34 1.99679 0.00002 -0.00011 -0.00006 -0.00017 1.99662 A35 1.96035 0.00002 -0.00020 -0.00002 -0.00022 1.96013 A36 2.18466 -0.00004 0.00008 0.00000 0.00008 2.18474 A37 2.03184 0.00003 -0.00008 -0.00002 -0.00010 2.03174 A38 2.06645 0.00001 0.00000 0.00002 0.00002 2.06647 A39 2.09755 0.00000 0.00002 -0.00002 -0.00001 2.09754 A40 2.08458 0.00000 -0.00009 -0.00001 -0.00010 2.08448 A41 2.10091 0.00001 0.00008 0.00003 0.00011 2.10102 A42 2.10778 -0.00001 -0.00003 0.00002 -0.00002 2.10776 A43 2.08207 0.00000 0.00001 -0.00001 0.00000 2.08207 A44 2.09331 0.00000 0.00002 0.00000 0.00002 2.09333 A45 2.08770 0.00000 0.00004 0.00000 0.00003 2.08774 A46 2.09884 0.00000 -0.00001 0.00002 0.00000 2.09884 A47 2.09656 0.00000 -0.00002 -0.00001 -0.00003 2.09653 A48 2.09037 0.00000 -0.00001 -0.00001 -0.00002 2.09035 A49 2.09907 0.00000 -0.00007 0.00002 -0.00005 2.09902 A50 2.09372 0.00000 0.00008 -0.00001 0.00007 2.09379 A51 2.11606 -0.00001 -0.00001 0.00000 0.00000 2.11606 A52 2.07853 0.00000 0.00000 0.00001 0.00000 2.07853 A53 2.08855 0.00000 0.00001 -0.00001 0.00000 2.08855 D1 -0.25717 0.00000 -0.00114 -0.00014 -0.00128 -0.25845 D2 1.81121 0.00000 -0.00123 -0.00005 -0.00128 1.80993 D3 -2.32924 0.00000 -0.00121 -0.00006 -0.00127 -2.33052 D4 0.25402 0.00000 0.00110 0.00015 0.00125 0.25527 D5 -1.81927 0.00000 0.00119 0.00007 0.00126 -1.81801 D6 2.32891 0.00000 0.00115 0.00010 0.00125 2.33016 D7 0.16399 0.00000 0.00075 0.00006 0.00081 0.16480 D8 -3.00640 0.00000 0.00088 -0.00001 0.00087 -3.00553 D9 -0.00555 0.00000 -0.00007 0.00003 -0.00004 -0.00560 D10 3.11493 0.00000 0.00003 -0.00007 -0.00004 3.11489 D11 -3.12069 0.00000 -0.00019 0.00009 -0.00010 -3.12079 D12 -0.00020 0.00000 -0.00009 -0.00001 -0.00010 -0.00030 D13 -3.10234 0.00000 0.00000 0.00008 0.00008 -3.10226 D14 0.03878 0.00000 0.00007 0.00007 0.00013 0.03891 D15 0.00716 0.00000 0.00015 0.00000 0.00015 0.00732 D16 -3.13491 0.00000 0.00021 -0.00001 0.00020 -3.13470 D17 -0.15468 0.00000 -0.00063 -0.00011 -0.00074 -0.15542 D18 3.00975 0.00000 -0.00074 0.00000 -0.00075 3.00901 D19 -0.00514 0.00000 -0.00003 -0.00001 -0.00004 -0.00517 D20 3.13610 0.00000 -0.00009 0.00005 -0.00004 3.13606 D21 3.11106 0.00000 0.00010 -0.00013 -0.00003 3.11103 D22 -0.03089 0.00000 0.00003 -0.00007 -0.00004 -0.03092 D23 0.00336 0.00000 0.00009 0.00003 0.00011 0.00347 D24 3.11612 0.00000 0.00012 -0.00010 0.00002 3.11614 D25 -3.13788 0.00000 0.00015 -0.00003 0.00012 -3.13776 D26 -0.02512 0.00000 0.00018 -0.00015 0.00003 -0.02509 D27 0.00367 0.00000 -0.00003 -0.00003 -0.00006 0.00361 D28 3.11340 0.00000 -0.00033 0.00002 -0.00031 3.11309 D29 -3.10881 0.00000 -0.00006 0.00010 0.00003 -3.10878 D30 0.00093 0.00000 -0.00037 0.00014 -0.00023 0.00070 D31 -0.00880 0.00000 -0.00009 0.00001 -0.00008 -0.00888 D32 3.13325 0.00000 -0.00016 0.00003 -0.00013 3.13312 D33 -3.12008 0.00000 0.00020 -0.00004 0.00017 -3.11991 D34 0.02198 0.00000 0.00014 -0.00002 0.00012 0.02210 D35 -2.90610 0.00001 0.00105 0.00040 0.00145 -2.90465 D36 0.27349 0.00000 0.00092 0.00033 0.00125 0.27474 D37 0.20473 0.00001 0.00075 0.00045 0.00120 0.20593 D38 -2.89886 0.00000 0.00062 0.00038 0.00100 -2.89786 D39 -2.43860 -0.00001 -0.00257 -0.00095 -0.00352 -2.44212 D40 0.64976 -0.00001 -0.00244 -0.00103 -0.00347 0.64629 D41 0.74232 -0.00002 -0.00269 -0.00102 -0.00372 0.73860 D42 -2.45250 -0.00002 -0.00257 -0.00110 -0.00367 -2.45617 D43 0.03171 0.00000 -0.00004 -0.00003 -0.00007 0.03164 D44 3.08673 0.00000 0.00007 -0.00012 -0.00005 3.08668 D45 -3.05565 -0.00001 -0.00018 0.00005 -0.00013 -3.05578 D46 -0.00064 0.00000 -0.00006 -0.00004 -0.00010 -0.00074 D47 -0.50744 0.00000 -0.00028 -0.00019 -0.00047 -0.50791 D48 2.65833 0.00000 -0.00004 -0.00018 -0.00022 2.65812 D49 2.71937 0.00000 -0.00039 -0.00010 -0.00050 2.71888 D50 -0.39804 0.00000 -0.00016 -0.00009 -0.00024 -0.39828 D51 3.14126 0.00000 0.00031 0.00017 0.00048 -3.14145 D52 -0.01868 0.00000 0.00052 0.00002 0.00054 -0.01815 D53 -0.02496 0.00000 0.00007 0.00016 0.00022 -0.02473 D54 3.09829 0.00000 0.00027 0.00001 0.00028 3.09857 D55 -3.12992 0.00000 -0.00021 -0.00012 -0.00033 -3.13025 D56 0.00090 0.00000 -0.00022 -0.00004 -0.00026 0.00064 D57 0.03414 0.00000 0.00001 -0.00011 -0.00010 0.03404 D58 -3.11822 0.00000 0.00000 -0.00003 -0.00003 -3.11825 D59 0.00198 0.00000 -0.00004 -0.00019 -0.00023 0.00175 D60 3.13549 0.00000 -0.00003 -0.00009 -0.00012 3.13537 D61 -3.12109 0.00000 -0.00024 -0.00004 -0.00028 -3.12137 D62 0.01242 0.00000 -0.00024 0.00007 -0.00017 0.01225 D63 0.01277 0.00000 -0.00007 0.00017 0.00010 0.01287 D64 3.14083 0.00000 -0.00004 0.00016 0.00013 3.14096 D65 -3.12069 0.00000 -0.00008 0.00007 -0.00001 -3.12071 D66 0.00737 0.00000 -0.00004 0.00006 0.00002 0.00739 D67 -0.00385 0.00000 0.00015 -0.00012 0.00003 -0.00382 D68 3.12879 0.00000 0.00018 -0.00008 0.00011 3.12890 D69 -3.13193 0.00000 0.00012 -0.00012 0.00000 -3.13194 D70 0.00071 0.00000 0.00015 -0.00007 0.00008 0.00079 D71 -0.01993 0.00000 -0.00012 0.00009 -0.00003 -0.01996 D72 3.13249 0.00000 -0.00011 0.00002 -0.00009 3.13240 D73 3.13059 0.00000 -0.00016 0.00005 -0.00010 3.13048 D74 -0.00018 0.00000 -0.00014 -0.00003 -0.00017 -0.00035 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.012028 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-8.497094D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153422 -0.195560 -0.095808 2 8 0 0.144231 -0.391958 1.310465 3 6 0 1.430427 -0.186873 1.724725 4 6 0 2.172130 0.332453 0.669114 5 8 0 1.376752 0.457908 -0.426311 6 6 0 3.495209 0.666886 0.804772 7 6 0 4.065627 0.465697 2.064851 8 6 0 3.329538 -0.050871 3.123866 9 6 0 1.975536 -0.394900 2.958642 10 1 0 1.414353 -0.802998 3.786026 11 6 0 3.937948 -0.303671 4.465315 12 8 0 3.343730 -0.975283 5.282811 13 6 0 5.248225 0.340925 4.740890 14 6 0 6.321251 -0.145256 5.376679 15 6 0 6.622890 -1.447052 5.987490 16 6 0 5.678496 -2.312667 6.545223 17 6 0 6.079491 -3.520555 7.096133 18 6 0 7.417393 -3.887185 7.104827 19 6 0 8.367628 -3.028306 6.569547 20 6 0 7.972358 -1.817896 6.028703 21 1 0 8.716053 -1.145308 5.619263 22 1 0 9.414836 -3.298429 6.581458 23 1 0 7.721048 -4.831059 7.537249 24 1 0 5.337072 -4.177086 7.529212 25 1 0 4.640028 -2.025765 6.558459 26 1 0 7.175854 0.525667 5.392448 27 1 0 5.348853 1.334016 4.319770 28 1 0 5.112436 0.695505 2.202728 29 1 0 4.061228 1.064526 -0.024110 30 1 0 0.114887 -1.163838 -0.602164 31 1 0 -0.682689 0.438182 -0.381513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419951 0.000000 3 C 2.223771 1.366738 0.000000 4 C 2.222405 2.246882 1.390732 0.000000 5 O 1.425759 2.292983 2.246237 1.359530 0.000000 6 C 3.566847 3.550483 2.416307 1.371418 2.459085 7 C 4.517859 4.084362 2.736021 2.356091 3.665514 8 C 4.524925 3.681161 2.362777 2.740865 4.083625 9 C 3.562233 2.463773 1.364907 2.410318 3.541713 10 H 4.126447 2.812573 2.151472 3.402736 4.397167 11 C 5.927746 4.934893 3.716469 4.234846 5.573844 12 O 6.302029 5.133867 4.116101 4.936498 6.206215 13 C 7.045459 6.193198 4.894017 5.103117 6.457706 14 C 8.245772 7.399360 6.103987 6.293217 7.647651 15 C 8.968097 8.059827 6.835268 7.159681 8.502217 16 C 8.894486 7.856202 6.767739 7.336207 8.647739 17 C 9.894337 8.859424 7.847245 8.451019 9.722710 18 C 10.873937 9.934291 8.858982 9.313245 10.587125 19 C 10.951008 10.111011 8.925850 9.192062 10.486566 20 C 10.063666 9.250657 7.998833 8.184855 9.505184 21 H 10.338409 9.623379 8.316632 8.337307 9.642853 22 H 11.831630 11.053283 9.849894 10.029752 11.306180 23 H 11.705571 10.765065 9.742988 10.228570 11.473516 24 H 10.043093 8.942350 8.054548 8.798509 10.022857 25 H 8.231559 7.100913 6.086711 6.807063 8.099668 26 H 8.941794 8.182197 6.853454 6.883638 8.215360 27 H 6.987806 6.254838 4.939780 4.941861 6.250636 28 H 5.537968 5.163504 3.816316 3.336043 4.574236 29 H 4.106568 4.386947 3.397872 2.141304 2.781396 30 H 1.093363 2.062718 2.845965 2.843814 2.062349 31 H 1.087354 2.058086 3.048310 3.043844 2.060022 6 7 8 9 10 6 C 0.000000 7 C 1.397731 0.000000 8 C 2.433273 1.389310 0.000000 9 C 2.841822 2.430632 1.406761 0.000000 10 H 3.921530 3.406066 2.161500 1.079830 0.000000 11 C 3.812817 2.523977 1.494509 2.475773 2.660695 12 O 4.772053 3.599003 2.348570 2.758724 2.447967 13 C 4.321151 2.928361 2.539613 3.798466 4.113260 14 C 5.435846 4.053309 3.746254 4.979404 5.200043 15 C 6.411840 5.058192 4.582121 5.646135 5.691231 16 C 6.826218 5.513111 4.726416 5.500301 5.298603 17 C 7.987139 6.727530 5.948097 6.612942 6.332886 18 C 8.707111 7.455419 6.875748 7.681192 7.520848 19 C 8.404019 7.141958 6.791185 7.799507 7.813324 20 C 7.314948 6.015769 5.754671 6.885643 7.004788 21 H 7.329432 6.070885 6.036501 7.285368 7.536098 22 H 9.172558 7.948738 7.715726 8.769177 8.834555 23 H 9.664956 8.447774 7.849428 8.582195 8.370864 24 H 8.489677 7.282256 6.361047 6.818722 6.386207 25 H 6.454913 5.170091 4.173011 4.766332 4.425667 26 H 5.883355 4.555219 4.502556 5.814995 6.127058 27 H 4.029426 2.735929 2.725019 4.027542 4.509102 28 H 2.137878 1.080570 2.141098 3.405956 4.292804 29 H 1.079602 2.173102 3.418952 3.921332 5.001073 30 H 4.093604 5.037528 5.045391 4.090552 4.590754 31 H 4.349070 5.341531 5.350217 4.349347 4.827679 11 12 13 14 15 11 C 0.000000 12 O 1.213448 0.000000 13 C 1.486025 2.377642 0.000000 14 C 2.556523 3.092472 1.338649 0.000000 15 C 3.291390 3.387039 2.576931 1.469268 0.000000 16 C 3.375142 2.972106 3.237638 2.544857 1.397224 17 C 4.675013 4.153425 4.598825 3.795736 2.413252 18 C 5.649347 5.328569 5.307579 4.264979 2.798915 19 C 5.610124 5.577647 4.942304 3.731296 2.425544 20 C 4.584051 4.763460 3.706733 2.439060 1.400103 21 H 4.987006 5.385533 3.873791 2.606536 2.146619 22 H 6.591125 6.628863 5.830371 4.578675 3.402258 23 H 6.651756 6.253833 6.378393 5.346424 3.880620 24 H 5.133065 4.389907 5.309902 4.675218 3.388705 25 H 2.799960 2.100281 3.045436 2.785575 2.143049 26 H 3.468633 4.117044 2.043137 1.086616 2.133417 27 H 2.166530 3.206373 1.083374 2.061761 3.484078 28 H 2.738079 3.925145 2.566405 3.498868 4.603960 29 H 4.694902 5.730535 4.963647 5.978277 7.000676 30 H 6.405859 6.715199 7.560668 8.677731 9.265951 31 H 6.737387 7.091861 7.837360 9.085832 9.873692 16 17 18 19 20 16 C 0.000000 17 C 1.386828 0.000000 18 C 2.411644 1.387255 0.000000 19 C 2.782833 2.398994 1.388215 0.000000 20 C 2.402789 2.760688 2.397495 1.383417 0.000000 21 H 3.383324 3.843749 3.378063 2.137785 1.083097 22 H 3.864360 3.382123 2.147167 1.081551 2.139687 23 H 3.390934 2.146326 1.081709 2.145794 3.379056 24 H 2.135618 1.081563 2.142868 3.380077 3.842140 25 H 1.077453 2.143722 3.387796 3.860080 3.380573 26 H 3.409855 4.525093 4.739604 3.928946 2.555686 27 H 4.284810 5.639936 6.268679 5.762322 4.442722 28 H 5.312889 6.531138 7.095382 6.597890 5.397631 29 H 7.561556 8.705987 9.306182 8.875397 7.761562 30 H 9.130098 10.019700 10.960881 11.091321 10.302235 31 H 9.798547 10.831152 11.847591 11.926525 11.004117 21 22 23 24 25 21 H 0.000000 22 H 2.459685 0.000000 23 H 4.272408 2.476169 0.000000 24 H 4.925150 4.277667 2.472061 0.000000 25 H 4.274492 4.941558 4.280233 2.460979 0.000000 26 H 2.283816 4.588082 5.795855 5.482953 3.781508 27 H 4.378786 6.565592 7.347628 6.377531 4.099059 28 H 5.295975 7.323621 8.112021 7.222468 5.157604 29 H 7.641886 9.556674 10.262863 9.281969 7.294870 30 H 10.615392 11.943616 11.728267 10.122755 8.514361 31 H 11.262908 12.822061 12.692301 10.959826 9.086559 26 27 28 29 30 26 H 0.000000 27 H 2.267597 0.000000 28 H 3.802743 2.223838 0.000000 29 H 6.271393 4.538711 2.489984 0.000000 30 H 9.415256 7.606517 6.024954 4.568737 0.000000 31 H 9.752076 7.699616 6.350432 4.798415 1.803131 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.428916 -0.782999 -0.683093 2 8 0 -4.422389 -1.461147 0.053981 3 6 0 -3.342151 -0.623985 0.068762 4 6 0 -3.718169 0.614590 -0.439844 5 8 0 -5.031476 0.582079 -0.789827 6 6 0 -2.841259 1.666224 -0.516553 7 6 0 -1.544096 1.434814 -0.050216 8 6 0 -1.162847 0.200430 0.460792 9 6 0 -2.077603 -0.866577 0.521571 10 1 0 -1.769058 -1.824367 0.913327 11 6 0 0.230560 -0.069211 0.929051 12 8 0 0.590133 -1.209763 1.134734 13 6 0 1.099731 1.112403 1.166964 14 6 0 2.396813 1.287743 0.886221 15 6 0 3.407403 0.441969 0.236513 16 6 0 3.415127 -0.955194 0.247030 17 6 0 4.423214 -1.651730 -0.402500 18 6 0 5.436461 -0.977419 -1.068165 19 6 0 5.449911 0.410727 -1.071330 20 6 0 4.451717 1.108780 -0.415453 21 1 0 4.468558 2.191740 -0.411735 22 1 0 6.241359 0.947032 -1.577037 23 1 0 6.219020 -1.529030 -1.571577 24 1 0 4.418384 -2.733055 -0.380309 25 1 0 2.641493 -1.484947 0.777838 26 1 0 2.776659 2.278637 1.119847 27 1 0 0.580741 1.964115 1.589972 28 1 0 -0.819045 2.233235 -0.116965 29 1 0 -3.144410 2.621357 -0.918251 30 1 0 -5.504490 -1.214770 -1.684743 31 1 0 -6.374727 -0.842686 -0.149973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1711545 0.1457910 0.1389841 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.3440540164 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000281 0.000020 -0.000067 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.523892727 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0056 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 0.000004886 0.000006551 -0.000015569 2 8 0.000004115 -0.000000273 0.000003959 3 6 -0.000001524 -0.000005434 0.000008268 4 6 0.000024210 0.000005117 0.000004286 5 8 -0.000013202 -0.000001493 0.000004647 6 6 -0.000015225 0.000000629 -0.000005862 7 6 -0.000007129 -0.000006293 0.000021102 8 6 0.000025698 0.000015761 -0.000021105 9 6 -0.000010694 -0.000000352 -0.000003791 10 1 0.000000451 -0.000002323 -0.000000771 11 6 -0.000003087 -0.000004604 0.000031719 12 8 0.000010620 -0.000015595 -0.000004061 13 6 -0.000011694 0.000003416 -0.000010155 14 6 0.000001079 -0.000002336 0.000008317 15 6 0.000004500 -0.000009988 -0.000005097 16 6 0.000000599 0.000014293 0.000000191 17 6 0.000001184 -0.000001310 -0.000003716 18 6 -0.000000508 0.000000711 -0.000003722 19 6 -0.000004549 -0.000003681 -0.000002725 20 6 -0.000000147 0.000001130 0.000002533 21 1 -0.000000359 0.000000413 0.000000649 22 1 0.000001807 0.000003175 -0.000000712 23 1 0.000000808 -0.000001807 -0.000003572 24 1 0.000000297 -0.000004741 -0.000003681 25 1 -0.000007948 -0.000004071 -0.000004798 26 1 -0.000001750 0.000003092 0.000002277 27 1 0.000001066 -0.000002608 0.000004419 28 1 0.000000236 0.000003074 -0.000004447 29 1 0.000002088 0.000005359 0.000003840 30 1 -0.000001647 0.000002260 0.000000331 31 1 -0.000004182 0.000001928 -0.000002754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031719 RMS 0.000008072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050088 RMS 0.000008492 Search for a local minimum. Step number 19 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.89D-07 DEPred=-8.50D-08 R= 2.23D+00 Trust test= 2.23D+00 RLast= 8.53D-03 DXMaxT set to 3.15D-01 ITU= 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00185 0.00328 0.00868 0.01745 Eigenvalues --- 0.01767 0.01944 0.02017 0.02048 0.02063 Eigenvalues --- 0.02089 0.02096 0.02126 0.02142 0.02151 Eigenvalues --- 0.02155 0.02170 0.02181 0.02199 0.02234 Eigenvalues --- 0.02244 0.02276 0.02337 0.02415 0.02920 Eigenvalues --- 0.05141 0.07795 0.09915 0.11648 0.11946 Eigenvalues --- 0.15421 0.15722 0.15963 0.15993 0.15998 Eigenvalues --- 0.16002 0.16012 0.16015 0.16094 0.16167 Eigenvalues --- 0.21480 0.21998 0.22008 0.22471 0.23272 Eigenvalues --- 0.23500 0.23947 0.24262 0.24514 0.24756 Eigenvalues --- 0.24820 0.25314 0.31224 0.33225 0.33976 Eigenvalues --- 0.34231 0.34723 0.35027 0.35134 0.35147 Eigenvalues --- 0.35276 0.35286 0.35308 0.35386 0.35455 Eigenvalues --- 0.35554 0.35696 0.36309 0.38533 0.39232 Eigenvalues --- 0.41221 0.41264 0.41729 0.42293 0.43752 Eigenvalues --- 0.45146 0.45991 0.46273 0.46785 0.47061 Eigenvalues --- 0.47433 0.47721 0.48350 0.50695 0.52791 Eigenvalues --- 0.87906 1.10760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.38178560D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48378 -0.59010 0.03898 0.08256 -0.01522 Iteration 1 RMS(Cart)= 0.00175125 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68332 0.00001 0.00000 0.00002 0.00002 2.68334 R2 2.69429 -0.00001 -0.00003 0.00000 -0.00003 2.69427 R3 2.06616 0.00000 0.00001 -0.00001 0.00000 2.06615 R4 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R5 2.58276 0.00000 -0.00002 0.00001 -0.00001 2.58275 R6 2.62810 0.00000 -0.00003 0.00001 -0.00002 2.62808 R7 2.57930 -0.00001 0.00004 -0.00002 0.00003 2.57933 R8 2.56914 0.00001 0.00001 0.00001 0.00002 2.56916 R9 2.59160 -0.00001 0.00003 -0.00002 0.00001 2.59161 R10 2.64133 0.00001 -0.00004 0.00003 -0.00001 2.64132 R11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R12 2.62542 -0.00001 0.00005 -0.00004 0.00001 2.62543 R13 2.04198 0.00000 -0.00001 0.00000 0.00000 2.04198 R14 2.65839 0.00001 -0.00006 0.00004 -0.00002 2.65838 R15 2.82421 0.00001 0.00006 0.00002 0.00008 2.82429 R16 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R17 2.29308 0.00000 -0.00002 0.00001 -0.00001 2.29307 R18 2.80818 -0.00001 -0.00003 -0.00004 -0.00007 2.80811 R19 2.52968 -0.00001 0.00002 0.00002 0.00004 2.52972 R20 2.04728 0.00000 -0.00002 -0.00001 -0.00002 2.04726 R21 2.77651 -0.00001 0.00000 -0.00001 -0.00001 2.77650 R22 2.05341 0.00000 0.00000 0.00000 0.00001 2.05341 R23 2.64037 -0.00001 0.00000 -0.00001 -0.00001 2.64036 R24 2.64581 -0.00001 0.00002 -0.00001 0.00001 2.64582 R25 2.62073 0.00000 0.00001 0.00000 0.00001 2.62074 R26 2.03609 0.00001 -0.00001 0.00000 -0.00001 2.03608 R27 2.62153 0.00000 0.00000 -0.00001 -0.00001 2.62152 R28 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R29 2.62335 0.00000 0.00001 0.00000 0.00001 2.62336 R30 2.04413 0.00000 0.00000 0.00000 0.00000 2.04414 R31 2.61428 0.00000 0.00000 -0.00001 -0.00001 2.61427 R32 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R33 2.04676 0.00000 0.00000 0.00000 0.00000 2.04675 A1 1.87394 -0.00001 0.00003 -0.00004 -0.00001 1.87393 A2 1.91340 0.00000 0.00000 -0.00003 -0.00003 1.91337 A3 1.91331 0.00000 -0.00001 0.00003 0.00002 1.91333 A4 1.90581 0.00000 0.00002 0.00002 0.00004 1.90585 A5 1.90893 0.00000 -0.00001 0.00002 0.00001 1.90895 A6 1.94697 0.00000 -0.00003 0.00000 -0.00003 1.94694 A7 1.84766 0.00001 -0.00001 0.00004 0.00003 1.84768 A8 1.90483 0.00000 0.00001 0.00000 0.00001 1.90484 A9 2.24847 0.00000 0.00000 0.00001 0.00001 2.24848 A10 2.12952 0.00000 -0.00002 0.00000 -0.00002 2.12950 A11 1.91137 -0.00001 0.00001 -0.00002 -0.00001 1.91136 A12 2.12999 0.00000 0.00000 0.00000 0.00000 2.12999 A13 2.24160 0.00000 -0.00001 0.00002 0.00001 2.24161 A14 1.84721 0.00001 -0.00001 0.00005 0.00004 1.84725 A15 2.03509 0.00000 0.00000 0.00001 0.00001 2.03510 A16 2.11727 0.00000 -0.00005 0.00003 -0.00003 2.11724 A17 2.13082 0.00000 0.00005 -0.00003 0.00002 2.13084 A18 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A19 2.07119 -0.00001 0.00002 -0.00004 -0.00002 2.07117 A20 2.08873 0.00001 -0.00002 0.00004 0.00002 2.08875 A21 2.10756 0.00000 -0.00001 -0.00001 -0.00001 2.10754 A22 2.13105 0.00002 0.00001 0.00004 0.00005 2.13110 A23 2.04416 -0.00002 -0.00001 -0.00003 -0.00004 2.04413 A24 2.04126 0.00000 0.00002 0.00001 0.00002 2.04128 A25 2.14448 0.00000 -0.00007 0.00002 -0.00005 2.14443 A26 2.09744 0.00000 0.00005 -0.00003 0.00002 2.09747 A27 2.09320 0.00000 -0.00005 0.00000 -0.00005 2.09315 A28 2.03984 0.00000 -0.00003 -0.00004 -0.00007 2.03977 A29 2.14949 -0.00001 0.00008 0.00004 0.00012 2.14961 A30 2.26180 -0.00004 0.00004 -0.00002 0.00002 2.26182 A31 1.99044 0.00002 0.00001 0.00003 0.00005 1.99049 A32 2.02983 0.00002 -0.00006 -0.00002 -0.00007 2.02976 A33 2.32375 -0.00005 0.00015 -0.00002 0.00013 2.32388 A34 1.99662 0.00002 -0.00006 -0.00001 -0.00007 1.99654 A35 1.96013 0.00003 -0.00008 0.00004 -0.00005 1.96008 A36 2.18474 -0.00004 0.00002 -0.00002 -0.00001 2.18473 A37 2.03174 0.00003 -0.00003 0.00002 -0.00001 2.03172 A38 2.06647 0.00001 0.00001 0.00001 0.00002 2.06648 A39 2.09754 0.00000 -0.00001 0.00000 -0.00001 2.09753 A40 2.08448 0.00000 -0.00002 0.00000 -0.00002 2.08446 A41 2.10102 0.00000 0.00003 0.00000 0.00003 2.10105 A42 2.10776 0.00000 0.00000 0.00000 -0.00001 2.10776 A43 2.08207 0.00000 0.00000 0.00001 0.00000 2.08207 A44 2.09333 0.00000 0.00001 0.00000 0.00000 2.09333 A45 2.08774 0.00000 0.00001 0.00000 0.00001 2.08775 A46 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A47 2.09653 0.00000 -0.00001 0.00000 -0.00001 2.09652 A48 2.09035 0.00000 -0.00001 0.00001 0.00000 2.09034 A49 2.09902 0.00000 -0.00001 0.00001 -0.00001 2.09901 A50 2.09379 0.00000 0.00002 -0.00001 0.00001 2.09379 A51 2.11606 -0.00001 0.00000 -0.00001 -0.00001 2.11604 A52 2.07853 0.00000 0.00001 0.00000 0.00001 2.07854 A53 2.08855 0.00000 0.00000 0.00001 0.00001 2.08856 D1 -0.25845 0.00000 0.00009 0.00010 0.00018 -0.25827 D2 1.80993 0.00000 0.00013 0.00008 0.00020 1.81014 D3 -2.33052 0.00000 0.00009 0.00007 0.00016 -2.33036 D4 0.25527 0.00000 -0.00009 -0.00010 -0.00019 0.25508 D5 -1.81801 0.00000 -0.00011 -0.00005 -0.00017 -1.81817 D6 2.33016 0.00000 -0.00009 -0.00008 -0.00017 2.32999 D7 0.16480 0.00000 -0.00005 -0.00005 -0.00010 0.16470 D8 -3.00553 0.00000 0.00002 -0.00013 -0.00011 -3.00564 D9 -0.00560 0.00000 -0.00001 -0.00001 -0.00002 -0.00561 D10 3.11489 0.00000 0.00002 -0.00005 -0.00003 3.11487 D11 -3.12079 0.00000 -0.00007 0.00007 0.00000 -3.12079 D12 -0.00030 0.00000 -0.00004 0.00002 -0.00002 -0.00031 D13 -3.10226 0.00000 0.00000 0.00009 0.00009 -3.10217 D14 0.03891 0.00000 0.00001 0.00005 0.00007 0.03898 D15 0.00732 0.00000 0.00007 0.00001 0.00008 0.00739 D16 -3.13470 0.00000 0.00009 -0.00004 0.00005 -3.13465 D17 -0.15542 0.00000 0.00006 0.00006 0.00012 -0.15530 D18 3.00901 0.00000 0.00003 0.00010 0.00014 3.00914 D19 -0.00517 0.00000 -0.00003 -0.00002 -0.00005 -0.00522 D20 3.13606 0.00000 -0.00002 0.00002 0.00000 3.13606 D21 3.11103 0.00000 0.00001 -0.00007 -0.00007 3.11096 D22 -0.03092 0.00000 0.00001 -0.00003 -0.00002 -0.03094 D23 0.00347 0.00000 0.00006 -0.00001 0.00006 0.00352 D24 3.11614 0.00000 0.00002 0.00002 0.00004 3.11618 D25 -3.13776 0.00000 0.00006 -0.00005 0.00000 -3.13776 D26 -0.02509 0.00000 0.00001 -0.00002 -0.00001 -0.02510 D27 0.00361 0.00000 -0.00003 0.00004 0.00001 0.00362 D28 3.11309 0.00000 -0.00012 0.00009 -0.00003 3.11306 D29 -3.10878 0.00000 0.00001 0.00001 0.00002 -3.10875 D30 0.00070 0.00000 -0.00007 0.00006 -0.00001 0.00069 D31 -0.00888 0.00000 -0.00004 -0.00003 -0.00007 -0.00895 D32 3.13312 0.00000 -0.00005 0.00001 -0.00005 3.13308 D33 -3.11991 0.00000 0.00004 -0.00008 -0.00004 -3.11995 D34 0.02210 0.00000 0.00003 -0.00004 -0.00002 0.02208 D35 -2.90465 0.00001 0.00069 0.00019 0.00088 -2.90378 D36 0.27474 0.00000 0.00063 0.00015 0.00078 0.27552 D37 0.20593 0.00001 0.00060 0.00024 0.00085 0.20678 D38 -2.89786 0.00000 0.00055 0.00020 0.00075 -2.89711 D39 -2.44212 -0.00001 -0.00150 -0.00026 -0.00176 -2.44388 D40 0.64629 0.00000 -0.00144 -0.00034 -0.00178 0.64451 D41 0.73860 -0.00001 -0.00156 -0.00030 -0.00186 0.73674 D42 -2.45617 -0.00001 -0.00150 -0.00038 -0.00188 -2.45804 D43 0.03164 0.00000 0.00001 -0.00019 -0.00019 0.03145 D44 3.08668 0.00000 0.00002 -0.00012 -0.00009 3.08659 D45 -3.05578 -0.00001 -0.00006 -0.00011 -0.00017 -3.05595 D46 -0.00074 0.00000 -0.00004 -0.00004 -0.00008 -0.00082 D47 -0.50791 0.00000 0.00011 -0.00051 -0.00040 -0.50831 D48 2.65812 0.00000 0.00016 -0.00037 -0.00021 2.65790 D49 2.71888 0.00000 0.00009 -0.00058 -0.00049 2.71839 D50 -0.39828 0.00000 0.00014 -0.00045 -0.00030 -0.39859 D51 -3.14145 0.00000 0.00014 -0.00001 0.00014 -3.14131 D52 -0.01815 0.00000 0.00017 0.00014 0.00031 -0.01784 D53 -0.02473 0.00000 0.00009 -0.00014 -0.00005 -0.02479 D54 3.09857 0.00000 0.00011 0.00000 0.00012 3.09868 D55 -3.13025 0.00000 -0.00010 0.00001 -0.00009 -3.13034 D56 0.00064 0.00000 -0.00008 -0.00005 -0.00013 0.00051 D57 0.03404 0.00000 -0.00006 0.00014 0.00008 0.03413 D58 -3.11825 0.00000 -0.00003 0.00007 0.00004 -3.11821 D59 0.00175 0.00000 -0.00009 0.00012 0.00003 0.00178 D60 3.13537 0.00000 -0.00003 0.00007 0.00004 3.13541 D61 -3.12137 0.00000 -0.00011 -0.00003 -0.00015 -3.12152 D62 0.01225 0.00000 -0.00005 -0.00008 -0.00013 0.01211 D63 0.01287 0.00000 0.00005 -0.00008 -0.00002 0.01284 D64 3.14096 0.00000 0.00006 -0.00004 0.00002 3.14099 D65 -3.12071 0.00000 -0.00001 -0.00003 -0.00004 -3.12074 D66 0.00739 0.00000 0.00000 0.00002 0.00001 0.00740 D67 -0.00382 0.00000 -0.00002 0.00007 0.00005 -0.00377 D68 3.12890 0.00000 0.00001 0.00002 0.00003 3.12893 D69 -3.13194 0.00000 -0.00003 0.00003 0.00000 -3.13193 D70 0.00079 0.00000 0.00000 -0.00002 -0.00002 0.00077 D71 -0.01996 0.00000 0.00002 -0.00010 -0.00008 -0.02004 D72 3.13240 0.00000 0.00000 -0.00004 -0.00004 3.13236 D73 3.13048 0.00000 -0.00001 -0.00005 -0.00006 3.13042 D74 -0.00035 0.00000 -0.00003 0.00001 -0.00002 -0.00037 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007141 0.001800 NO RMS Displacement 0.001751 0.001200 NO Predicted change in Energy=-2.756891D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152199 -0.193540 -0.095980 2 8 0 0.143618 -0.391356 1.310110 3 6 0 1.429980 -0.186696 1.724052 4 6 0 2.171291 0.333568 0.668645 5 8 0 1.375486 0.460036 -0.426367 6 6 0 3.494430 0.667859 0.804108 7 6 0 4.065310 0.465588 2.063796 8 6 0 3.329619 -0.051931 3.122631 9 6 0 1.975580 -0.395858 2.957577 10 1 0 1.414688 -0.804739 3.784771 11 6 0 3.938485 -0.305950 4.463691 12 8 0 3.344894 -0.979062 5.280400 13 6 0 5.248333 0.339247 4.739699 14 6 0 6.321257 -0.146259 5.376223 15 6 0 6.623219 -1.447570 5.987891 16 6 0 5.679032 -2.313069 6.546140 17 6 0 6.080354 -3.520422 7.098001 18 6 0 7.418374 -3.886585 7.107161 19 6 0 8.368406 -3.027794 6.571367 20 6 0 7.972819 -1.817904 6.029605 21 1 0 8.716348 -1.145357 5.619797 22 1 0 9.415697 -3.297577 6.583614 23 1 0 7.722282 -4.830049 7.540303 24 1 0 5.338092 -4.176893 7.531441 25 1 0 4.640460 -2.026544 6.558874 26 1 0 7.175567 0.525044 5.392054 27 1 0 5.348841 1.332210 4.318280 28 1 0 5.112167 0.695301 2.201469 29 1 0 4.060121 1.066236 -0.024644 30 1 0 0.113234 -1.161313 -0.603262 31 1 0 -0.683941 0.440625 -0.380685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419962 0.000000 3 C 2.223801 1.366734 0.000000 4 C 2.222437 2.246875 1.390719 0.000000 5 O 1.425745 2.292971 2.246227 1.359542 0.000000 6 C 3.566886 3.550480 2.416301 1.371421 2.459102 7 C 4.517911 4.084368 2.736031 2.356095 3.665529 8 C 4.524987 3.681174 2.362797 2.740872 4.083643 9 C 3.562283 2.463788 1.364921 2.410306 3.541715 10 H 4.126460 2.812552 2.151458 3.402709 4.397144 11 C 5.927832 4.934914 3.716508 4.234894 5.573900 12 O 6.302048 5.133884 4.116108 4.936458 6.206187 13 C 7.045441 6.193059 4.893931 5.103106 6.457691 14 C 8.246485 7.399768 6.104471 6.293944 7.648418 15 C 8.969960 8.061169 6.836655 7.161458 8.504139 16 C 8.896968 7.858104 6.769670 7.338520 8.650230 17 C 9.897703 8.862029 7.849779 8.454030 9.726045 18 C 10.877551 9.937027 8.861597 9.316440 10.590735 19 C 10.954112 10.113296 8.928048 9.194841 10.489717 20 C 10.065955 9.252300 8.000460 8.186968 9.507544 21 H 10.340247 9.624636 8.317873 8.338998 9.644773 22 H 11.834881 11.055651 9.852136 10.032621 11.309487 23 H 11.709662 10.768168 9.745900 10.232112 11.477572 24 H 10.046797 8.945267 8.057342 8.801752 10.026468 25 H 8.233558 7.102461 6.088327 6.808944 8.101650 26 H 8.942180 8.182320 6.853654 6.884041 8.215789 27 H 6.987037 6.254127 4.939085 4.941046 6.249793 28 H 5.538014 5.163509 3.816326 3.336038 4.574239 29 H 4.106577 4.386928 3.397855 2.141292 2.781389 30 H 1.093360 2.062704 2.846066 2.843943 2.062363 31 H 1.087360 2.058114 3.048297 3.043831 2.060024 6 7 8 9 10 6 C 0.000000 7 C 1.397724 0.000000 8 C 2.433271 1.389316 0.000000 9 C 2.841800 2.430619 1.406752 0.000000 10 H 3.921507 3.406065 2.161506 1.079830 0.000000 11 C 3.812877 2.524054 1.494551 2.475774 2.660690 12 O 4.771991 3.598966 2.348568 2.758741 2.448058 13 C 4.321231 2.928474 2.539565 3.798322 4.113080 14 C 5.436724 4.054112 3.746661 4.979664 5.200070 15 C 6.413733 5.059802 4.583156 5.647075 5.691728 16 C 6.828569 5.515111 4.727885 5.501731 5.299514 17 C 7.990106 6.729926 5.949835 6.614770 6.334103 18 C 8.710269 7.457880 6.877424 7.682983 7.521988 19 C 8.406829 7.144127 6.792563 7.800948 7.814172 20 C 7.317159 6.017525 5.755733 6.886686 7.005346 21 H 7.331238 6.072268 6.037240 7.286091 7.536417 22 H 9.175444 7.950900 7.717057 8.770602 8.835378 23 H 9.668405 8.450405 7.851225 8.584173 8.372150 24 H 8.492804 7.284761 6.362930 6.820773 6.387649 25 H 6.456820 5.171774 4.174346 4.767606 4.426518 26 H 5.883912 4.555714 4.502721 5.815032 6.126941 27 H 4.028598 2.735175 2.724459 4.026986 4.508740 28 H 2.137860 1.080570 2.141115 3.405952 4.292821 29 H 1.079602 2.173105 3.418958 3.921310 5.001050 30 H 4.093781 5.037748 5.045606 4.090700 4.590834 31 H 4.349040 5.341488 5.350187 4.349338 4.827649 11 12 13 14 15 11 C 0.000000 12 O 1.213443 0.000000 13 C 1.485989 2.377683 0.000000 14 C 2.556525 3.092164 1.338672 0.000000 15 C 3.291547 3.386364 2.577016 1.469262 0.000000 16 C 3.375593 2.971510 3.237826 2.544843 1.397219 17 C 4.675471 4.152701 4.599010 3.795726 2.413248 18 C 5.649647 5.327662 5.307694 4.264956 2.798898 19 C 5.610253 5.576699 4.942350 3.731278 2.425536 20 C 4.584097 4.762631 3.706748 2.439050 1.400109 21 H 4.986899 5.384735 3.873726 2.606528 2.146628 22 H 6.591188 6.627860 5.830389 4.578664 3.402256 23 H 6.652078 6.252903 6.378514 5.346402 3.880604 24 H 5.133633 4.389322 5.310123 4.675210 3.388703 25 H 2.800537 2.100049 3.045633 2.785536 2.143028 26 H 3.468589 4.116899 2.043114 1.086620 2.133380 27 H 2.166522 3.206783 1.083361 2.061724 3.484081 28 H 2.738190 3.925120 2.566696 3.499883 4.605667 29 H 4.694980 5.730470 4.963801 5.979318 7.002804 30 H 6.406106 6.715230 7.560962 8.678946 9.268503 31 H 6.737371 7.091890 7.837122 9.086210 9.875152 16 17 18 19 20 16 C 0.000000 17 C 1.386835 0.000000 18 C 2.411640 1.387248 0.000000 19 C 2.782840 2.399001 1.388221 0.000000 20 C 2.402802 2.760700 2.397494 1.383412 0.000000 21 H 3.383335 3.843760 3.378064 2.137783 1.083096 22 H 3.864366 3.382125 2.147169 1.081551 2.139686 23 H 3.390932 2.146318 1.081710 2.145795 3.379053 24 H 2.135626 1.081562 2.142864 3.380085 3.842152 25 H 1.077446 2.143740 3.387798 3.860082 3.380573 26 H 3.409753 4.524991 4.739516 3.928905 2.555677 27 H 4.284910 5.640036 6.268704 5.762275 4.442647 28 H 5.314866 6.533432 7.097753 6.600041 5.399459 29 H 7.564111 8.709239 9.309723 8.878612 7.764110 30 H 9.133378 10.024039 10.965528 11.095355 10.305295 31 H 9.800569 10.834035 11.850742 11.929205 11.006010 21 22 23 24 25 21 H 0.000000 22 H 2.459691 0.000000 23 H 4.272408 2.476163 0.000000 24 H 4.925161 4.277668 2.472055 0.000000 25 H 4.274485 4.941561 4.280242 2.461011 0.000000 26 H 2.283881 4.588075 5.795765 5.482837 3.781380 27 H 4.378629 6.565515 7.347660 6.377675 4.099182 28 H 5.297463 7.325752 8.114515 7.224813 5.159257 29 H 7.644037 9.560028 10.266744 9.285366 7.296903 30 H 10.617923 11.947829 11.733494 10.127499 8.517077 31 H 11.264393 12.824909 12.695930 10.963032 9.088105 26 27 28 29 30 26 H 0.000000 27 H 2.267474 0.000000 28 H 3.803478 2.223186 0.000000 29 H 6.272122 4.537899 2.489974 0.000000 30 H 9.416164 7.605971 6.025185 4.568882 0.000000 31 H 9.752102 7.698678 6.350373 4.798362 1.803118 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.430312 -0.782753 -0.681556 2 8 0 -4.423045 -1.461389 0.054079 3 6 0 -3.342851 -0.624172 0.068542 4 6 0 -3.719355 0.614730 -0.438870 5 8 0 -5.032960 0.582375 -0.787794 6 6 0 -2.842577 1.666480 -0.515544 7 6 0 -1.545041 1.434858 -0.050373 8 6 0 -1.163280 0.200134 0.459445 9 6 0 -2.077894 -0.866989 0.520133 10 1 0 -1.768984 -1.825061 0.910907 11 6 0 0.230540 -0.069802 0.926438 12 8 0 0.590539 -1.210575 1.130109 13 6 0 1.099431 1.111742 1.165491 14 6 0 2.396736 1.287314 0.885816 15 6 0 3.408070 0.441958 0.236736 16 6 0 3.416359 -0.955197 0.247273 17 6 0 4.425228 -1.651319 -0.401501 18 6 0 5.438702 -0.976584 -1.066378 19 6 0 5.451581 0.411574 -1.069543 20 6 0 4.452629 1.109215 -0.414394 21 1 0 4.469036 2.192180 -0.410634 22 1 0 6.243187 0.948196 -1.574666 23 1 0 6.221857 -1.527869 -1.569220 24 1 0 4.420815 -2.732645 -0.379339 25 1 0 2.642451 -1.485244 0.777374 26 1 0 2.776225 2.278197 1.120087 27 1 0 0.580112 1.963269 1.588433 28 1 0 -0.820129 2.233406 -0.117118 29 1 0 -3.146144 2.621868 -0.916320 30 1 0 -5.506881 -1.213912 -1.683392 31 1 0 -6.375609 -0.842786 -0.147550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1726010 0.1457328 0.1389093 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.2966016644 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000006 -0.000033 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.523892797 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0056 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 0.000004933 0.000000714 -0.000006798 2 8 -0.000001337 -0.000001652 0.000005687 3 6 0.000002832 -0.000005180 0.000014475 4 6 0.000019688 0.000005890 -0.000002403 5 8 -0.000004020 0.000003453 -0.000000656 6 6 -0.000019956 0.000001489 -0.000012184 7 6 -0.000005459 -0.000004664 0.000025815 8 6 0.000027380 0.000009023 -0.000012232 9 6 -0.000022142 -0.000001451 -0.000009971 10 1 0.000002924 -0.000002086 0.000001193 11 6 0.000001365 0.000004401 0.000005668 12 8 -0.000000189 -0.000013205 0.000003471 13 6 -0.000010035 -0.000000465 -0.000002556 14 6 0.000003859 -0.000003268 0.000008294 15 6 0.000002024 -0.000000986 -0.000001313 16 6 -0.000000001 0.000001915 -0.000006207 17 6 0.000001527 0.000003026 -0.000000867 18 6 0.000001475 -0.000001272 -0.000006573 19 6 -0.000003117 -0.000002172 0.000001485 20 6 -0.000002268 -0.000001782 -0.000001123 21 1 -0.000000063 0.000000802 0.000000785 22 1 0.000001695 0.000002854 -0.000000642 23 1 0.000001151 -0.000002042 -0.000003679 24 1 0.000000326 -0.000004559 -0.000003377 25 1 -0.000004797 -0.000003215 -0.000001348 26 1 -0.000002005 0.000001974 0.000000552 27 1 0.000000470 -0.000000846 0.000004521 28 1 -0.000000259 0.000002611 -0.000004101 29 1 0.000003517 0.000005147 0.000004975 30 1 0.000000587 0.000002808 -0.000000813 31 1 -0.000000104 0.000002739 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027380 RMS 0.000006934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030064 RMS 0.000005324 Search for a local minimum. Step number 20 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.05D-08 DEPred=-2.76D-08 R= 2.56D+00 Trust test= 2.56D+00 RLast= 4.14D-03 DXMaxT set to 3.15D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00193 0.00270 0.00867 0.01746 Eigenvalues --- 0.01772 0.01944 0.02018 0.02052 0.02065 Eigenvalues --- 0.02089 0.02099 0.02130 0.02146 0.02154 Eigenvalues --- 0.02157 0.02171 0.02183 0.02200 0.02236 Eigenvalues --- 0.02245 0.02329 0.02340 0.02387 0.02893 Eigenvalues --- 0.05147 0.07821 0.09886 0.11638 0.11944 Eigenvalues --- 0.15287 0.15824 0.15985 0.15995 0.16000 Eigenvalues --- 0.16002 0.16012 0.16023 0.16109 0.16177 Eigenvalues --- 0.21333 0.22009 0.22022 0.22464 0.23256 Eigenvalues --- 0.23336 0.23887 0.24197 0.24522 0.24682 Eigenvalues --- 0.24813 0.25092 0.31313 0.33269 0.33842 Eigenvalues --- 0.34136 0.34724 0.35024 0.35128 0.35141 Eigenvalues --- 0.35279 0.35291 0.35308 0.35384 0.35456 Eigenvalues --- 0.35513 0.35732 0.36317 0.38674 0.39280 Eigenvalues --- 0.41243 0.41441 0.41756 0.42334 0.44290 Eigenvalues --- 0.45151 0.45956 0.46283 0.46697 0.47055 Eigenvalues --- 0.47478 0.47763 0.48500 0.50796 0.52465 Eigenvalues --- 0.80555 0.99052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.64203049D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.42975 -0.41963 -0.19640 0.24819 -0.06191 Iteration 1 RMS(Cart)= 0.00035708 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68334 0.00001 0.00002 0.00000 0.00002 2.68336 R2 2.69427 0.00000 -0.00001 -0.00001 -0.00002 2.69425 R3 2.06615 0.00000 -0.00001 0.00000 -0.00001 2.06614 R4 2.05481 0.00000 0.00001 -0.00001 0.00001 2.05482 R5 2.58275 0.00000 -0.00001 0.00000 -0.00001 2.58274 R6 2.62808 0.00001 0.00000 0.00002 0.00002 2.62810 R7 2.57933 -0.00001 0.00000 -0.00002 -0.00002 2.57931 R8 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R9 2.59161 -0.00001 -0.00001 -0.00002 -0.00003 2.59158 R10 2.64132 0.00001 0.00001 0.00002 0.00003 2.64134 R11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R12 2.62543 -0.00001 -0.00002 -0.00002 -0.00003 2.62539 R13 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R14 2.65838 0.00001 0.00001 0.00002 0.00003 2.65840 R15 2.82429 0.00000 0.00002 -0.00001 0.00002 2.82431 R16 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R17 2.29307 0.00001 0.00000 0.00000 0.00000 2.29308 R18 2.80811 -0.00001 -0.00002 -0.00001 -0.00002 2.80809 R19 2.52972 -0.00001 0.00001 0.00000 0.00001 2.52973 R20 2.04726 0.00000 -0.00001 0.00000 -0.00001 2.04725 R21 2.77650 -0.00001 -0.00001 0.00000 -0.00001 2.77649 R22 2.05341 0.00000 0.00000 0.00000 0.00000 2.05342 R23 2.64036 0.00000 -0.00001 0.00000 -0.00001 2.64035 R24 2.64582 0.00000 0.00000 0.00000 0.00000 2.64582 R25 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R26 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R27 2.62152 0.00000 0.00000 0.00000 0.00000 2.62151 R28 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R29 2.62336 0.00000 0.00000 0.00000 0.00000 2.62336 R30 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R31 2.61427 0.00000 0.00000 0.00000 0.00000 2.61427 R32 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R33 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 A1 1.87393 0.00000 0.00001 0.00001 0.00002 1.87395 A2 1.91337 0.00000 0.00000 -0.00001 -0.00001 1.91336 A3 1.91333 0.00000 -0.00001 0.00000 -0.00001 1.91332 A4 1.90585 0.00000 0.00003 -0.00001 0.00003 1.90587 A5 1.90895 0.00000 -0.00002 0.00000 -0.00002 1.90893 A6 1.94694 0.00000 -0.00002 0.00001 -0.00001 1.94693 A7 1.84768 0.00000 0.00006 -0.00004 0.00001 1.84770 A8 1.90484 0.00000 0.00001 0.00000 0.00001 1.90485 A9 2.24848 0.00000 -0.00001 0.00000 -0.00001 2.24847 A10 2.12950 0.00000 -0.00001 0.00001 0.00000 2.12950 A11 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A12 2.12999 0.00000 0.00000 0.00000 0.00000 2.12999 A13 2.24161 0.00000 0.00000 0.00000 0.00000 2.24161 A14 1.84725 0.00000 0.00006 -0.00004 0.00002 1.84727 A15 2.03510 0.00000 0.00001 0.00000 0.00000 2.03510 A16 2.11724 0.00000 0.00000 0.00002 0.00003 2.11727 A17 2.13084 -0.00001 -0.00001 -0.00002 -0.00003 2.13081 A18 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A19 2.07117 -0.00001 -0.00002 -0.00002 -0.00004 2.07113 A20 2.08875 0.00001 0.00003 0.00002 0.00004 2.08879 A21 2.10754 0.00000 -0.00001 0.00000 0.00000 2.10754 A22 2.13110 0.00001 0.00003 0.00001 0.00005 2.13114 A23 2.04413 -0.00001 -0.00003 -0.00001 -0.00004 2.04408 A24 2.04128 0.00000 0.00001 -0.00001 0.00000 2.04129 A25 2.14443 0.00000 -0.00001 0.00002 0.00002 2.14445 A26 2.09747 0.00000 0.00000 -0.00002 -0.00002 2.09745 A27 2.09315 0.00000 -0.00001 -0.00001 -0.00002 2.09313 A28 2.03977 0.00000 -0.00004 0.00001 -0.00003 2.03974 A29 2.14961 0.00000 0.00004 0.00000 0.00005 2.14966 A30 2.26182 -0.00002 -0.00001 -0.00002 -0.00003 2.26179 A31 1.99049 0.00001 0.00002 0.00002 0.00003 1.99053 A32 2.02976 0.00001 -0.00001 0.00000 -0.00001 2.02975 A33 2.32388 -0.00003 -0.00002 -0.00004 -0.00005 2.32383 A34 1.99654 0.00001 0.00000 0.00001 0.00001 1.99655 A35 1.96008 0.00002 0.00002 0.00003 0.00004 1.96012 A36 2.18473 -0.00002 -0.00003 -0.00002 -0.00005 2.18468 A37 2.03172 0.00001 0.00001 0.00002 0.00003 2.03175 A38 2.06648 0.00000 0.00001 0.00000 0.00001 2.06650 A39 2.09753 0.00000 -0.00001 0.00000 -0.00001 2.09752 A40 2.08446 0.00000 0.00000 0.00001 0.00001 2.08447 A41 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.08207 0.00000 0.00000 0.00000 0.00000 2.08207 A44 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A45 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A46 2.09884 0.00000 0.00000 0.00000 0.00000 2.09883 A47 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A48 2.09034 0.00000 0.00000 0.00000 0.00000 2.09035 A49 2.09901 0.00000 0.00000 0.00001 0.00001 2.09902 A50 2.09379 0.00000 -0.00001 0.00000 -0.00001 2.09378 A51 2.11604 0.00000 -0.00001 0.00000 -0.00001 2.11603 A52 2.07854 0.00000 0.00000 0.00000 0.00001 2.07854 A53 2.08856 0.00000 0.00001 0.00000 0.00000 2.08856 D1 -0.25827 0.00000 0.00049 -0.00027 0.00022 -0.25805 D2 1.81014 0.00000 0.00054 -0.00028 0.00026 1.81039 D3 -2.33036 0.00000 0.00050 -0.00027 0.00023 -2.33012 D4 0.25508 0.00000 -0.00048 0.00027 -0.00021 0.25487 D5 -1.81817 0.00000 -0.00051 0.00028 -0.00023 -1.81840 D6 2.32999 0.00000 -0.00049 0.00027 -0.00022 2.32977 D7 0.16470 0.00000 -0.00031 0.00017 -0.00014 0.16456 D8 -3.00564 0.00000 -0.00030 0.00014 -0.00016 -3.00580 D9 -0.00561 0.00000 0.00001 -0.00001 0.00001 -0.00561 D10 3.11487 0.00000 0.00001 -0.00002 -0.00002 3.11485 D11 -3.12079 0.00000 0.00000 0.00002 0.00002 -3.12077 D12 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D13 -3.10217 0.00000 0.00002 0.00000 0.00002 -3.10215 D14 0.03898 0.00000 -0.00001 0.00004 0.00003 0.03901 D15 0.00739 0.00000 0.00003 -0.00004 0.00000 0.00739 D16 -3.13465 0.00000 0.00001 0.00001 0.00001 -3.13464 D17 -0.15530 0.00000 0.00029 -0.00016 0.00013 -0.15517 D18 3.00914 0.00000 0.00029 -0.00014 0.00015 3.00929 D19 -0.00522 0.00000 -0.00002 0.00002 -0.00001 -0.00523 D20 3.13606 0.00000 0.00001 0.00000 0.00001 3.13606 D21 3.11096 0.00000 -0.00003 0.00000 -0.00003 3.11093 D22 -0.03094 0.00000 0.00000 -0.00003 -0.00002 -0.03096 D23 0.00352 0.00000 0.00002 -0.00001 0.00001 0.00354 D24 3.11618 0.00000 0.00001 -0.00003 -0.00002 3.11616 D25 -3.13776 0.00000 -0.00001 0.00001 0.00000 -3.13776 D26 -0.02510 0.00000 -0.00002 -0.00001 -0.00003 -0.02513 D27 0.00362 0.00000 0.00001 -0.00002 -0.00002 0.00360 D28 3.11306 0.00000 0.00002 -0.00003 -0.00001 3.11305 D29 -3.10875 0.00000 0.00002 0.00000 0.00002 -3.10874 D30 0.00069 0.00000 0.00003 -0.00001 0.00003 0.00071 D31 -0.00895 0.00000 -0.00003 0.00005 0.00001 -0.00894 D32 3.13308 0.00000 -0.00001 0.00000 -0.00001 3.13307 D33 -3.11995 0.00000 -0.00005 0.00005 0.00000 -3.11995 D34 0.02208 0.00000 -0.00003 0.00001 -0.00002 0.02207 D35 -2.90378 0.00000 0.00026 0.00005 0.00031 -2.90346 D36 0.27552 0.00000 0.00023 0.00002 0.00024 0.27577 D37 0.20678 0.00000 0.00027 0.00005 0.00032 0.20710 D38 -2.89711 0.00000 0.00024 0.00001 0.00025 -2.89686 D39 -2.44388 0.00000 -0.00030 0.00005 -0.00025 -2.44414 D40 0.64451 0.00000 -0.00034 -0.00002 -0.00036 0.64415 D41 0.73674 0.00000 -0.00033 0.00001 -0.00032 0.73642 D42 -2.45804 0.00000 -0.00037 -0.00006 -0.00043 -2.45847 D43 0.03145 0.00000 -0.00011 -0.00002 -0.00013 0.03132 D44 3.08659 0.00000 -0.00009 -0.00008 -0.00016 3.08642 D45 -3.05595 0.00000 -0.00007 0.00005 -0.00002 -3.05598 D46 -0.00082 0.00000 -0.00005 -0.00001 -0.00005 -0.00087 D47 -0.50831 0.00000 -0.00030 -0.00009 -0.00040 -0.50870 D48 2.65790 0.00000 -0.00025 -0.00010 -0.00035 2.65756 D49 2.71839 0.00000 -0.00033 -0.00004 -0.00037 2.71802 D50 -0.39859 0.00000 -0.00027 -0.00005 -0.00032 -0.39890 D51 -3.14131 0.00000 0.00006 0.00000 0.00006 -3.14125 D52 -0.01784 0.00000 0.00008 0.00000 0.00008 -0.01776 D53 -0.02479 0.00000 0.00000 0.00001 0.00001 -0.02478 D54 3.09868 0.00000 0.00002 0.00001 0.00003 3.09872 D55 -3.13034 0.00000 -0.00003 -0.00001 -0.00004 -3.13039 D56 0.00051 0.00000 -0.00004 0.00001 -0.00003 0.00048 D57 0.03413 0.00000 0.00002 -0.00002 0.00000 0.03413 D58 -3.11821 0.00000 0.00001 0.00000 0.00002 -3.11819 D59 0.00178 0.00000 -0.00003 -0.00001 -0.00004 0.00174 D60 3.13541 0.00000 -0.00001 0.00001 0.00000 3.13541 D61 -3.12152 0.00000 -0.00005 -0.00002 -0.00006 -3.12158 D62 0.01211 0.00000 -0.00003 0.00001 -0.00002 0.01209 D63 0.01284 0.00000 0.00003 0.00002 0.00005 0.01289 D64 3.14099 0.00000 0.00002 0.00001 0.00003 3.14101 D65 -3.12074 0.00000 0.00001 0.00000 0.00001 -3.12073 D66 0.00740 0.00000 0.00000 -0.00001 -0.00001 0.00739 D67 -0.00377 0.00000 -0.00001 -0.00003 -0.00004 -0.00381 D68 3.12893 0.00000 -0.00003 -0.00002 -0.00004 3.12889 D69 -3.13193 0.00000 0.00001 -0.00002 -0.00001 -3.13195 D70 0.00077 0.00000 -0.00001 -0.00001 -0.00002 0.00075 D71 -0.02004 0.00000 -0.00002 0.00003 0.00001 -0.02003 D72 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D73 3.13042 0.00000 0.00000 0.00002 0.00002 3.13044 D74 -0.00037 0.00000 0.00001 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-5.737560D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152077 -0.193219 -0.096023 2 8 0 0.143647 -0.391492 1.310015 3 6 0 1.430016 -0.186836 1.723920 4 6 0 2.171251 0.333679 0.668570 5 8 0 1.375379 0.460325 -0.426377 6 6 0 3.494358 0.668033 0.804035 7 6 0 4.065316 0.465573 2.063673 8 6 0 3.329721 -0.052196 3.122430 9 6 0 1.975683 -0.396186 2.957372 10 1 0 1.414878 -0.805270 3.784523 11 6 0 3.938611 -0.306447 4.463444 12 8 0 3.345192 -0.980033 5.279888 13 6 0 5.248257 0.339046 4.739657 14 6 0 6.321201 -0.146280 5.376292 15 6 0 6.623235 -1.447548 5.988001 16 6 0 5.679091 -2.312897 6.546544 17 6 0 6.080437 -3.520203 7.098491 18 6 0 7.418426 -3.886475 7.107404 19 6 0 8.368417 -3.027816 6.571328 20 6 0 7.972816 -1.817966 6.029493 21 1 0 8.716314 -1.145519 5.619463 22 1 0 9.415695 -3.297660 6.583412 23 1 0 7.722347 -4.829914 7.540592 24 1 0 5.338213 -4.176566 7.532161 25 1 0 4.640538 -2.026311 6.559420 26 1 0 7.175422 0.525137 5.392159 27 1 0 5.348650 1.332018 4.318241 28 1 0 5.112170 0.695330 2.201292 29 1 0 4.060007 1.066611 -0.024649 30 1 0 0.112902 -1.160820 -0.603606 31 1 0 -0.684026 0.441147 -0.380405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419974 0.000000 3 C 2.223817 1.366728 0.000000 4 C 2.222451 2.246887 1.390729 0.000000 5 O 1.425736 2.292992 2.246236 1.359543 0.000000 6 C 3.566890 3.550475 2.416298 1.371407 2.459090 7 C 4.517935 4.084366 2.736033 2.356096 3.665533 8 C 4.525014 3.681174 2.362803 2.740873 4.083646 9 C 3.562296 2.463770 1.364911 2.410303 3.541712 10 H 4.126489 2.812549 2.151459 3.402715 4.397154 11 C 5.927850 4.934886 3.716497 4.234902 5.573907 12 O 6.302022 5.133825 4.116062 4.936419 6.206146 13 C 7.045436 6.192994 4.893893 5.103111 6.457693 14 C 8.246607 7.399791 6.104520 6.294053 7.648535 15 C 8.970205 8.061257 6.836762 7.161654 8.504364 16 C 8.897450 7.858382 6.769969 7.338929 8.650683 17 C 9.898248 8.862322 7.850081 8.454468 9.726551 18 C 10.877928 9.937154 8.861731 9.316713 10.591078 19 C 10.954303 10.113282 8.928043 9.194949 10.489880 20 C 10.066068 9.252253 8.000424 8.187016 9.507630 21 H 10.340204 9.624475 8.317720 8.338898 9.644700 22 H 11.834992 11.055560 9.852054 10.032645 11.309565 23 H 11.710074 10.768304 9.746039 10.232402 11.477945 24 H 10.047500 8.945692 8.057768 8.802321 10.027120 25 H 8.234162 7.102880 6.088775 6.809482 8.102220 26 H 8.942234 8.182295 6.853654 6.884089 8.215841 27 H 6.986877 6.253956 4.938938 4.940915 6.249650 28 H 5.538024 5.163504 3.816328 3.336021 4.574219 29 H 4.106603 4.386943 3.397863 2.141295 2.781402 30 H 1.093355 2.062705 2.846192 2.844074 2.062370 31 H 1.087364 2.058118 3.048232 3.043764 2.060007 6 7 8 9 10 6 C 0.000000 7 C 1.397738 0.000000 8 C 2.433268 1.389299 0.000000 9 C 2.841794 2.430616 1.406767 0.000000 10 H 3.921501 3.406051 2.161507 1.079829 0.000000 11 C 3.812905 2.524078 1.494559 2.475761 2.660636 12 O 4.771963 3.598943 2.348562 2.758716 2.448013 13 C 4.321286 2.928524 2.539542 3.798269 4.112971 14 C 5.436882 4.054236 3.746691 4.979674 5.200000 15 C 6.413974 5.059974 4.583202 5.647107 5.691645 16 C 6.829013 5.515460 4.728093 5.501924 5.299548 17 C 7.990576 6.730269 5.950006 6.614935 6.334089 18 C 8.710587 7.458076 6.877443 7.682990 7.521831 19 C 8.406987 7.144187 6.792472 7.800847 7.813943 20 C 7.317253 6.017544 5.755631 6.886581 7.005141 21 H 7.331176 6.072153 6.037044 7.285900 7.536162 22 H 9.175520 7.950882 7.716898 8.770434 8.835093 23 H 9.668739 8.450604 7.851236 8.584172 8.371976 24 H 8.493388 7.285197 6.363191 6.821040 6.387722 25 H 6.457373 5.172244 4.174717 4.767967 4.426722 26 H 5.884006 4.555779 4.502709 5.815007 6.126854 27 H 4.028513 2.735096 2.724350 4.026855 4.508593 28 H 2.137847 1.080570 2.141125 3.405968 4.292830 29 H 1.079602 2.173099 3.418940 3.921304 5.001043 30 H 4.093947 5.037966 5.045822 4.090865 4.590994 31 H 4.348938 5.341382 5.350085 4.349245 4.827585 11 12 13 14 15 11 C 0.000000 12 O 1.213443 0.000000 13 C 1.485977 2.377704 0.000000 14 C 2.556498 3.092097 1.338676 0.000000 15 C 3.291442 3.386084 2.576984 1.469255 0.000000 16 C 3.375562 2.971200 3.237786 2.544803 1.397215 17 C 4.675374 4.152270 4.598959 3.795694 2.413238 18 C 5.649446 5.327143 5.307625 4.264939 2.798885 19 C 5.610010 5.576202 4.942285 3.731280 2.425526 20 C 4.583886 4.762242 3.706697 2.439065 1.400107 21 H 4.986669 5.384389 3.873681 2.606564 2.146629 22 H 6.590908 6.627336 5.830318 4.578671 3.402244 23 H 6.651861 6.252348 6.378441 5.346385 3.880591 24 H 5.133589 4.388929 5.310078 4.675173 3.388696 25 H 2.800669 2.099957 3.045615 2.785486 2.143029 26 H 3.468571 4.116892 2.043123 1.086621 2.133406 27 H 2.166532 3.206897 1.083357 2.061721 3.484057 28 H 2.738272 3.925150 2.566857 3.500099 4.605910 29 H 4.694997 5.730429 4.963859 5.979487 7.003077 30 H 6.406324 6.715346 7.561212 8.679369 9.269085 31 H 6.737250 7.091774 7.836928 9.086134 9.875213 16 17 18 19 20 16 C 0.000000 17 C 1.386835 0.000000 18 C 2.411638 1.387245 0.000000 19 C 2.782841 2.399000 1.388221 0.000000 20 C 2.402806 2.760701 2.397493 1.383410 0.000000 21 H 3.383338 3.843761 3.378065 2.137784 1.083096 22 H 3.864367 3.382127 2.147174 1.081551 2.139678 23 H 3.390930 2.146315 1.081710 2.145795 3.379051 24 H 2.135627 1.081563 2.142862 3.380084 3.842154 25 H 1.077446 2.143740 3.387796 3.860083 3.380578 26 H 3.409699 4.524968 4.739561 3.929014 2.555810 27 H 4.284849 5.639978 6.268658 5.762252 4.442638 28 H 5.315265 6.533821 7.098006 6.600165 5.399544 29 H 7.564594 8.709772 9.310113 8.878831 7.764244 30 H 9.134242 10.024992 10.966291 11.095895 10.305731 31 H 9.800849 10.834396 11.850963 11.929251 11.005967 21 22 23 24 25 21 H 0.000000 22 H 2.459683 0.000000 23 H 4.272408 2.476171 0.000000 24 H 4.925163 4.277671 2.472050 0.000000 25 H 4.274489 4.941562 4.280238 2.461011 0.000000 26 H 2.284099 4.588212 5.795814 5.482788 3.781272 27 H 4.378645 6.565499 7.347611 6.377609 4.099107 28 H 5.297402 7.325795 8.114769 7.225278 5.159752 29 H 7.643998 9.560163 10.267162 9.286016 7.297474 30 H 10.618169 11.948275 11.734303 10.128638 8.518068 31 H 11.264205 12.824890 12.696196 10.963546 9.088481 26 27 28 29 30 26 H 0.000000 27 H 2.267477 0.000000 28 H 3.803630 2.223234 0.000000 29 H 6.272225 4.537811 2.489921 0.000000 30 H 9.416519 7.606042 6.025399 4.569057 0.000000 31 H 9.751947 7.698318 6.350249 4.798293 1.803111 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.430524 -0.782684 -0.681214 2 8 0 -4.423031 -1.461488 0.053979 3 6 0 -3.342872 -0.624235 0.068431 4 6 0 -3.719493 0.614760 -0.438696 5 8 0 -5.033154 0.582432 -0.787419 6 6 0 -2.842773 1.666545 -0.515288 7 6 0 -1.545153 1.434885 -0.050330 8 6 0 -1.163277 0.200091 0.459186 9 6 0 -2.077853 -0.867087 0.519799 10 1 0 -1.768831 -1.825218 0.910338 11 6 0 0.230609 -0.069946 0.925951 12 8 0 0.590710 -1.210794 1.129021 13 6 0 1.099395 1.111573 1.165437 14 6 0 2.396728 1.287261 0.885947 15 6 0 3.408133 0.442004 0.236864 16 6 0 3.416629 -0.955144 0.247632 17 6 0 4.425566 -1.651214 -0.401095 18 6 0 5.438864 -0.976430 -1.066184 19 6 0 5.451541 0.411728 -1.069562 20 6 0 4.452536 1.109323 -0.414449 21 1 0 4.468781 2.192292 -0.410852 22 1 0 6.243030 0.948399 -1.574817 23 1 0 6.222057 -1.527677 -1.569010 24 1 0 4.421321 -2.732538 -0.378760 25 1 0 2.642827 -1.485226 0.777850 26 1 0 2.776130 2.278140 1.120379 27 1 0 0.579987 1.963003 1.588457 28 1 0 -0.820307 2.233495 -0.117057 29 1 0 -3.146404 2.622010 -0.915829 30 1 0 -5.507491 -1.213730 -1.683063 31 1 0 -6.375631 -0.842727 -0.146866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1728035 0.1457291 0.1389025 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.2972997538 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000003 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.523892814 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 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 -0.000004115 0.000001553 -0.000004339 2 8 0.000000272 -0.000000430 -0.000000623 3 6 0.000003596 -0.000000797 0.000007715 4 6 0.000008113 0.000004552 -0.000000304 5 8 0.000000111 0.000002383 0.000001426 6 6 -0.000008004 0.000001936 -0.000004318 7 6 -0.000001468 -0.000001259 0.000011802 8 6 0.000010325 0.000003703 -0.000002556 9 6 -0.000009836 -0.000002501 -0.000005350 10 1 0.000001540 -0.000001807 0.000000086 11 6 0.000002552 0.000003598 -0.000001928 12 8 -0.000002523 -0.000006837 0.000003843 13 6 -0.000006320 -0.000000470 -0.000000256 14 6 0.000002312 -0.000003378 0.000002775 15 6 0.000000452 -0.000000007 -0.000001524 16 6 0.000000125 -0.000001612 -0.000000672 17 6 0.000001097 -0.000001050 -0.000003356 18 6 0.000001111 -0.000001526 -0.000002822 19 6 -0.000000429 -0.000001442 -0.000001462 20 6 -0.000001357 0.000000280 0.000001036 21 1 -0.000000143 0.000001180 0.000001096 22 1 0.000001176 0.000001374 -0.000000968 23 1 0.000001507 -0.000002022 -0.000003301 24 1 0.000000802 -0.000004127 -0.000003479 25 1 -0.000000985 -0.000003227 -0.000000936 26 1 -0.000001966 0.000000994 0.000002621 27 1 -0.000001128 0.000000128 0.000003440 28 1 -0.000000336 0.000002948 0.000000457 29 1 0.000001422 0.000004799 0.000003418 30 1 0.000002090 0.000001849 -0.000001269 31 1 0.000000007 0.000001216 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011802 RMS 0.000003346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006279 RMS 0.000001600 Search for a local minimum. Step number 21 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.67D-08 DEPred=-5.74D-09 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.35D-03 DXMaxT set to 3.15D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00118 0.00184 0.00296 0.00884 0.01749 Eigenvalues --- 0.01774 0.01938 0.02021 0.02052 0.02067 Eigenvalues --- 0.02084 0.02103 0.02128 0.02143 0.02151 Eigenvalues --- 0.02156 0.02170 0.02184 0.02199 0.02238 Eigenvalues --- 0.02247 0.02325 0.02353 0.02391 0.02864 Eigenvalues --- 0.05090 0.07868 0.09876 0.11646 0.11940 Eigenvalues --- 0.14586 0.15362 0.15938 0.15993 0.15996 Eigenvalues --- 0.16002 0.16007 0.16013 0.16040 0.16183 Eigenvalues --- 0.21091 0.21989 0.22014 0.22425 0.22600 Eigenvalues --- 0.23395 0.23684 0.24316 0.24438 0.24749 Eigenvalues --- 0.24823 0.25302 0.31289 0.33069 0.33577 Eigenvalues --- 0.34126 0.34720 0.34977 0.35121 0.35135 Eigenvalues --- 0.35277 0.35280 0.35307 0.35371 0.35455 Eigenvalues --- 0.35498 0.35720 0.36363 0.38071 0.38835 Eigenvalues --- 0.40744 0.41280 0.41661 0.42222 0.43059 Eigenvalues --- 0.45155 0.45975 0.46186 0.46731 0.46771 Eigenvalues --- 0.47466 0.47569 0.48520 0.50355 0.51645 Eigenvalues --- 0.79224 0.92026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.61577938D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25177 -0.20264 -0.16625 0.16096 -0.04384 Iteration 1 RMS(Cart)= 0.00017279 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68336 0.00000 0.00001 0.00000 0.00001 2.68337 R2 2.69425 0.00000 0.00000 0.00000 0.00000 2.69425 R3 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 R4 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R5 2.58274 0.00000 0.00000 0.00000 0.00000 2.58275 R6 2.62810 0.00000 0.00001 0.00000 0.00001 2.62811 R7 2.57931 0.00000 -0.00001 0.00000 -0.00002 2.57929 R8 2.56916 0.00000 0.00000 0.00000 0.00000 2.56917 R9 2.59158 0.00000 -0.00001 0.00000 -0.00001 2.59157 R10 2.64134 0.00001 0.00002 0.00000 0.00002 2.64136 R11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R12 2.62539 -0.00001 -0.00002 0.00000 -0.00002 2.62537 R13 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R14 2.65840 0.00001 0.00002 0.00000 0.00002 2.65843 R15 2.82431 0.00000 -0.00001 0.00000 0.00000 2.82430 R16 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R17 2.29308 0.00001 0.00000 0.00000 0.00001 2.29308 R18 2.80809 0.00000 0.00000 0.00000 -0.00001 2.80808 R19 2.52973 0.00000 0.00000 0.00000 0.00000 2.52973 R20 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R21 2.77649 0.00000 0.00000 0.00000 -0.00001 2.77648 R22 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R23 2.64035 0.00000 0.00000 0.00000 0.00000 2.64035 R24 2.64582 0.00000 0.00000 0.00000 0.00000 2.64581 R25 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R26 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R27 2.62151 0.00000 0.00000 0.00000 0.00000 2.62151 R28 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R29 2.62336 0.00000 0.00000 0.00000 0.00000 2.62336 R30 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R31 2.61427 0.00000 0.00000 0.00000 0.00000 2.61427 R32 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R33 2.04675 0.00000 0.00000 0.00000 0.00000 2.04676 A1 1.87395 0.00000 0.00000 -0.00001 -0.00001 1.87394 A2 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A3 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A4 1.90587 0.00000 0.00000 0.00000 0.00000 1.90587 A5 1.90893 0.00000 0.00000 0.00000 0.00000 1.90893 A6 1.94693 0.00000 0.00000 0.00000 0.00000 1.94694 A7 1.84770 0.00000 0.00001 0.00000 0.00001 1.84771 A8 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A9 2.24847 0.00000 0.00000 0.00000 0.00000 2.24847 A10 2.12950 0.00000 0.00000 0.00000 0.00000 2.12950 A11 1.91136 0.00000 0.00000 0.00000 -0.00001 1.91135 A12 2.12999 0.00000 0.00000 0.00000 0.00000 2.12999 A13 2.24161 0.00000 0.00000 0.00000 0.00001 2.24162 A14 1.84727 0.00000 0.00001 0.00000 0.00001 1.84728 A15 2.03510 0.00000 0.00000 0.00000 0.00000 2.03511 A16 2.11727 0.00000 0.00002 0.00000 0.00002 2.11729 A17 2.13081 0.00000 -0.00002 0.00000 -0.00002 2.13079 A18 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A19 2.07113 0.00000 -0.00002 0.00000 -0.00002 2.07111 A20 2.08879 0.00000 0.00002 0.00000 0.00002 2.08881 A21 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A22 2.13114 0.00000 0.00001 0.00000 0.00001 2.13115 A23 2.04408 0.00000 -0.00001 0.00000 -0.00001 2.04407 A24 2.04129 0.00000 0.00000 0.00000 0.00000 2.04128 A25 2.14445 0.00000 0.00002 0.00000 0.00002 2.14447 A26 2.09745 0.00000 -0.00002 0.00000 -0.00002 2.09743 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.03974 0.00000 0.00000 0.00000 0.00000 2.03974 A29 2.14966 0.00000 0.00000 0.00000 0.00000 2.14966 A30 2.26179 -0.00001 -0.00001 0.00000 -0.00002 2.26177 A31 1.99053 0.00000 0.00001 0.00000 0.00001 1.99054 A32 2.02975 0.00000 0.00001 0.00000 0.00001 2.02976 A33 2.32383 -0.00001 -0.00004 0.00001 -0.00003 2.32380 A34 1.99655 0.00000 0.00001 0.00000 0.00001 1.99656 A35 1.96012 0.00000 0.00003 0.00000 0.00002 1.96014 A36 2.18468 0.00000 -0.00001 0.00000 -0.00001 2.18467 A37 2.03175 0.00000 0.00001 0.00000 0.00001 2.03176 A38 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A39 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A40 2.08447 0.00000 0.00001 0.00000 0.00001 2.08448 A41 2.10105 0.00000 -0.00001 0.00000 -0.00001 2.10104 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.08207 0.00000 0.00000 0.00000 0.00000 2.08207 A44 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A45 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A46 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A47 2.09652 0.00000 0.00000 0.00000 0.00000 2.09653 A48 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A49 2.09902 0.00000 0.00001 0.00000 0.00001 2.09903 A50 2.09378 0.00000 -0.00001 0.00000 -0.00001 2.09378 A51 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A52 2.07854 0.00000 0.00000 0.00000 0.00000 2.07854 A53 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 D1 -0.25805 0.00000 0.00002 -0.00001 0.00000 -0.25805 D2 1.81039 0.00000 0.00001 -0.00002 -0.00001 1.81039 D3 -2.33012 0.00000 0.00001 -0.00001 0.00000 -2.33012 D4 0.25487 0.00000 -0.00001 0.00001 0.00000 0.25487 D5 -1.81840 0.00000 -0.00001 0.00002 0.00001 -1.81840 D6 2.32977 0.00000 -0.00001 0.00001 0.00000 2.32977 D7 0.16456 0.00000 -0.00001 0.00001 0.00000 0.16455 D8 -3.00580 0.00000 -0.00003 0.00003 -0.00001 -3.00581 D9 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00560 D10 3.11485 0.00000 -0.00001 0.00001 0.00000 3.11485 D11 -3.12077 0.00000 0.00002 -0.00002 0.00001 -3.12076 D12 -0.00031 0.00000 0.00001 -0.00001 0.00000 -0.00031 D13 -3.10215 0.00000 0.00001 -0.00001 0.00000 -3.10215 D14 0.03901 0.00000 0.00001 -0.00001 0.00000 0.03901 D15 0.00739 0.00000 -0.00002 0.00001 0.00000 0.00739 D16 -3.13464 0.00000 -0.00002 0.00001 -0.00001 -3.13464 D17 -0.15517 0.00000 0.00001 -0.00001 0.00000 -0.15517 D18 3.00929 0.00000 0.00002 -0.00002 0.00000 3.00930 D19 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D20 3.13606 0.00000 0.00001 0.00000 0.00001 3.13607 D21 3.11093 0.00000 -0.00001 0.00001 -0.00001 3.11092 D22 -0.03096 0.00000 -0.00001 0.00001 0.00000 -0.03096 D23 0.00354 0.00000 -0.00001 0.00001 0.00000 0.00353 D24 3.11616 0.00000 -0.00001 0.00001 0.00000 3.11616 D25 -3.13776 0.00000 -0.00001 0.00000 -0.00001 -3.13777 D26 -0.02513 0.00000 -0.00001 0.00000 -0.00001 -0.02514 D27 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D28 3.11305 0.00000 0.00002 -0.00003 0.00000 3.11305 D29 -3.10874 0.00000 0.00000 0.00000 0.00000 -3.10874 D30 0.00071 0.00000 0.00002 -0.00002 0.00000 0.00071 D31 -0.00894 0.00000 0.00001 -0.00001 0.00000 -0.00894 D32 3.13307 0.00000 0.00001 -0.00001 0.00000 3.13308 D33 -3.11995 0.00000 -0.00001 0.00002 0.00000 -3.11994 D34 0.02207 0.00000 -0.00001 0.00002 0.00001 0.02207 D35 -2.90346 0.00000 -0.00003 -0.00001 -0.00004 -2.90351 D36 0.27577 0.00000 -0.00004 -0.00002 -0.00006 0.27570 D37 0.20710 0.00000 -0.00001 -0.00003 -0.00004 0.20705 D38 -2.89686 0.00000 -0.00002 -0.00004 -0.00006 -2.89692 D39 -2.44414 0.00000 0.00016 -0.00002 0.00015 -2.44399 D40 0.64415 0.00000 0.00013 -0.00001 0.00012 0.64427 D41 0.73642 0.00000 0.00016 -0.00003 0.00012 0.73655 D42 -2.45847 0.00000 0.00012 -0.00003 0.00010 -2.45838 D43 0.03132 0.00000 -0.00003 0.00001 -0.00002 0.03129 D44 3.08642 0.00000 -0.00004 0.00002 -0.00002 3.08641 D45 -3.05598 0.00000 0.00000 0.00000 0.00000 -3.05597 D46 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D47 -0.50870 0.00000 -0.00009 0.00003 -0.00006 -0.50876 D48 2.65756 0.00000 -0.00008 0.00002 -0.00006 2.65750 D49 2.71802 0.00000 -0.00008 0.00002 -0.00006 2.71796 D50 -0.39890 0.00000 -0.00008 0.00001 -0.00007 -0.39897 D51 -3.14125 0.00000 -0.00002 0.00000 -0.00003 -3.14128 D52 -0.01776 0.00000 -0.00001 -0.00001 -0.00002 -0.01777 D53 -0.02478 0.00000 -0.00003 0.00000 -0.00002 -0.02480 D54 3.09872 0.00000 -0.00001 0.00000 -0.00001 3.09870 D55 -3.13039 0.00000 0.00002 0.00001 0.00002 -3.13036 D56 0.00048 0.00000 0.00001 0.00001 0.00001 0.00049 D57 0.03413 0.00000 0.00002 0.00000 0.00002 0.03415 D58 -3.11819 0.00000 0.00001 0.00000 0.00001 -3.11818 D59 0.00174 0.00000 0.00002 -0.00001 0.00001 0.00174 D60 3.13541 0.00000 0.00002 0.00000 0.00001 3.13543 D61 -3.12158 0.00000 0.00001 -0.00001 0.00000 -3.12159 D62 0.01209 0.00000 0.00000 0.00000 0.00000 0.01209 D63 0.01289 0.00000 -0.00001 0.00002 0.00001 0.01291 D64 3.14101 0.00000 -0.00001 0.00000 0.00000 3.14101 D65 -3.12073 0.00000 0.00000 0.00001 0.00001 -3.12072 D66 0.00739 0.00000 0.00000 -0.00001 -0.00001 0.00738 D67 -0.00381 0.00000 0.00000 -0.00001 -0.00001 -0.00382 D68 3.12889 0.00000 -0.00001 -0.00002 -0.00003 3.12886 D69 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D70 0.00075 0.00000 -0.00001 0.00000 -0.00001 0.00074 D71 -0.02003 0.00000 -0.00001 0.00000 0.00000 -0.02003 D72 3.13236 0.00000 0.00000 0.00001 0.00001 3.13236 D73 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D74 -0.00037 0.00000 0.00001 0.00001 0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-6.520786D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3667 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3649 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3595 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3714 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R11 R(6,29) 1.0796 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R13 R(7,28) 1.0806 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4068 -DE/DX = 0.0 ! ! R15 R(8,11) 1.4946 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2134 -DE/DX = 0.0 ! ! R18 R(11,13) 1.486 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3387 -DE/DX = 0.0 ! ! R20 R(13,27) 1.0834 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4693 -DE/DX = 0.0 ! ! R22 R(14,26) 1.0866 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3868 -DE/DX = 0.0 ! ! R26 R(16,25) 1.0774 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3872 -DE/DX = 0.0 ! ! R28 R(17,24) 1.0816 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3882 -DE/DX = 0.0 ! ! R30 R(18,23) 1.0817 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3834 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0816 -DE/DX = 0.0 ! ! R33 R(20,21) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3695 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.6274 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.625 -DE/DX = 0.0 ! ! A4 A(5,1,30) 109.1985 -DE/DX = 0.0 ! ! A5 A(5,1,31) 109.3736 -DE/DX = 0.0 ! ! A6 A(30,1,31) 111.5511 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8652 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.14 -DE/DX = 0.0 ! ! A9 A(2,3,9) 128.828 -DE/DX = 0.0 ! ! A10 A(4,3,9) 122.0114 -DE/DX = 0.0 ! ! A11 A(3,4,5) 109.5128 -DE/DX = 0.0 ! ! A12 A(3,4,6) 122.0395 -DE/DX = 0.0 ! ! A13 A(5,4,6) 128.4347 -DE/DX = 0.0 ! ! A14 A(1,5,4) 105.8408 -DE/DX = 0.0 ! ! A15 A(4,6,7) 116.6029 -DE/DX = 0.0 ! ! A16 A(4,6,29) 121.3108 -DE/DX = 0.0 ! ! A17 A(7,6,29) 122.0863 -DE/DX = 0.0 ! ! A18 A(6,7,8) 121.6336 -DE/DX = 0.0 ! ! A19 A(6,7,28) 118.667 -DE/DX = 0.0 ! ! A20 A(8,7,28) 119.6788 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.7531 -DE/DX = 0.0 ! ! A22 A(7,8,11) 122.1054 -DE/DX = 0.0 ! ! A23 A(9,8,11) 117.1173 -DE/DX = 0.0 ! ! A24 A(3,9,8) 116.9571 -DE/DX = 0.0 ! ! A25 A(3,9,10) 122.8681 -DE/DX = 0.0 ! ! A26 A(8,9,10) 120.1748 -DE/DX = 0.0 ! ! A27 A(8,11,12) 119.9276 -DE/DX = 0.0 ! ! A28 A(8,11,13) 116.8686 -DE/DX = 0.0 ! ! A29 A(12,11,13) 123.1663 -DE/DX = 0.0 ! ! A30 A(11,13,14) 129.5909 -DE/DX = 0.0 ! ! A31 A(11,13,27) 114.0488 -DE/DX = 0.0 ! ! A32 A(14,13,27) 116.2964 -DE/DX = 0.0 ! ! A33 A(13,14,15) 133.1455 -DE/DX = 0.0 ! ! A34 A(13,14,26) 114.3939 -DE/DX = 0.0 ! ! A35 A(15,14,26) 112.3067 -DE/DX = 0.0 ! ! A36 A(14,15,16) 125.1732 -DE/DX = 0.0 ! ! A37 A(14,15,20) 116.4108 -DE/DX = 0.0 ! ! A38 A(16,15,20) 118.4015 -DE/DX = 0.0 ! ! A39 A(15,16,17) 120.1793 -DE/DX = 0.0 ! ! A40 A(15,16,25) 119.4315 -DE/DX = 0.0 ! ! A41 A(17,16,25) 120.3811 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.7656 -DE/DX = 0.0 ! ! A43 A(16,17,24) 119.2937 -DE/DX = 0.0 ! ! A44 A(18,17,24) 119.9391 -DE/DX = 0.0 ! ! A45 A(17,18,19) 119.6193 -DE/DX = 0.0 ! ! A46 A(17,18,23) 120.2543 -DE/DX = 0.0 ! ! A47 A(19,18,23) 120.1219 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.768 -DE/DX = 0.0 ! ! A49 A(18,19,22) 120.2651 -DE/DX = 0.0 ! ! A50 A(20,19,22) 119.965 -DE/DX = 0.0 ! ! A51 A(15,20,19) 121.2398 -DE/DX = 0.0 ! ! A52 A(15,20,21) 119.0917 -DE/DX = 0.0 ! ! A53 A(19,20,21) 119.6657 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -14.7852 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) 103.7279 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -133.5063 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 14.6029 -DE/DX = 0.0 ! ! D5 D(30,1,5,4) -104.1868 -DE/DX = 0.0 ! ! D6 D(31,1,5,4) 133.486 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 9.4285 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -172.2199 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.3212 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 178.4678 -DE/DX = 0.0 ! ! D11 D(9,3,4,5) -178.8068 -DE/DX = 0.0 ! ! D12 D(9,3,4,6) -0.0178 -DE/DX = 0.0 ! ! D13 D(2,3,9,8) -177.7401 -DE/DX = 0.0 ! ! D14 D(2,3,9,10) 2.2351 -DE/DX = 0.0 ! ! D15 D(4,3,9,8) 0.4234 -DE/DX = 0.0 ! ! D16 D(4,3,9,10) -179.6014 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -8.8907 -DE/DX = 0.0 ! ! D18 D(6,4,5,1) 172.4198 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -0.2996 -DE/DX = 0.0 ! ! D20 D(3,4,6,29) 179.6833 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 178.2431 -DE/DX = 0.0 ! ! D22 D(5,4,6,29) -1.774 -DE/DX = 0.0 ! ! D23 D(4,6,7,8) 0.2026 -DE/DX = 0.0 ! ! D24 D(4,6,7,28) 178.5429 -DE/DX = 0.0 ! ! D25 D(29,6,7,8) -179.7802 -DE/DX = 0.0 ! ! D26 D(29,6,7,28) -1.4399 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 0.2064 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 178.3648 -DE/DX = 0.0 ! ! D29 D(28,7,8,9) -178.1175 -DE/DX = 0.0 ! ! D30 D(28,7,8,11) 0.041 -DE/DX = 0.0 ! ! D31 D(7,8,9,3) -0.5123 -DE/DX = 0.0 ! ! D32 D(7,8,9,10) 179.5118 -DE/DX = 0.0 ! ! D33 D(11,8,9,3) -178.7598 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 1.2643 -DE/DX = 0.0 ! ! D35 D(7,8,11,12) -166.3562 -DE/DX = 0.0 ! ! D36 D(7,8,11,13) 15.8003 -DE/DX = 0.0 ! ! D37 D(9,8,11,12) 11.8658 -DE/DX = 0.0 ! ! D38 D(9,8,11,13) -165.9778 -DE/DX = 0.0 ! ! D39 D(8,11,13,14) -140.0386 -DE/DX = 0.0 ! ! D40 D(8,11,13,27) 36.9072 -DE/DX = 0.0 ! ! D41 D(12,11,13,14) 42.194 -DE/DX = 0.0 ! ! D42 D(12,11,13,27) -140.8601 -DE/DX = 0.0 ! ! D43 D(11,13,14,15) 1.7944 -DE/DX = 0.0 ! ! D44 D(11,13,14,26) 176.839 -DE/DX = 0.0 ! ! D45 D(27,13,14,15) -175.0946 -DE/DX = 0.0 ! ! D46 D(27,13,14,26) -0.0499 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -29.1466 -DE/DX = 0.0 ! ! D48 D(13,14,15,20) 152.2668 -DE/DX = 0.0 ! ! D49 D(26,14,15,16) 155.7312 -DE/DX = 0.0 ! ! D50 D(26,14,15,20) -22.8554 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.9804 -DE/DX = 0.0 ! ! D52 D(14,15,16,25) -1.0174 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4196 -DE/DX = 0.0 ! ! D54 D(20,15,16,25) 177.5434 -DE/DX = 0.0 ! ! D55 D(14,15,20,19) -179.358 -DE/DX = 0.0 ! ! D56 D(14,15,20,21) 0.0273 -DE/DX = 0.0 ! ! D57 D(16,15,20,19) 1.9555 -DE/DX = 0.0 ! ! D58 D(16,15,20,21) -178.6593 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 0.0995 -DE/DX = 0.0 ! ! D60 D(15,16,17,24) 179.6459 -DE/DX = 0.0 ! ! D61 D(25,16,17,18) -178.8536 -DE/DX = 0.0 ! ! D62 D(25,16,17,24) 0.6928 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 0.7388 -DE/DX = 0.0 ! ! D64 D(16,17,18,23) 179.9669 -DE/DX = 0.0 ! ! D65 D(24,17,18,19) -178.8047 -DE/DX = 0.0 ! ! D66 D(24,17,18,23) 0.4234 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -0.2183 -DE/DX = 0.0 ! ! D68 D(17,18,19,22) 179.272 -DE/DX = 0.0 ! ! D69 D(23,18,19,20) -179.4474 -DE/DX = 0.0 ! ! D70 D(23,18,19,22) 0.0429 -DE/DX = 0.0 ! ! D71 D(18,19,20,15) -1.1475 -DE/DX = 0.0 ! ! D72 D(18,19,20,21) 179.4708 -DE/DX = 0.0 ! ! D73 D(22,19,20,15) 179.3607 -DE/DX = 0.0 ! ! D74 D(22,19,20,21) -0.021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152077 -0.193219 -0.096023 2 8 0 0.143647 -0.391492 1.310015 3 6 0 1.430016 -0.186836 1.723920 4 6 0 2.171251 0.333679 0.668570 5 8 0 1.375379 0.460325 -0.426377 6 6 0 3.494358 0.668033 0.804035 7 6 0 4.065316 0.465573 2.063673 8 6 0 3.329721 -0.052196 3.122430 9 6 0 1.975683 -0.396186 2.957372 10 1 0 1.414878 -0.805270 3.784523 11 6 0 3.938611 -0.306447 4.463444 12 8 0 3.345192 -0.980033 5.279888 13 6 0 5.248257 0.339046 4.739657 14 6 0 6.321201 -0.146280 5.376292 15 6 0 6.623235 -1.447548 5.988001 16 6 0 5.679091 -2.312897 6.546544 17 6 0 6.080437 -3.520203 7.098491 18 6 0 7.418426 -3.886475 7.107404 19 6 0 8.368417 -3.027816 6.571328 20 6 0 7.972816 -1.817966 6.029493 21 1 0 8.716314 -1.145519 5.619463 22 1 0 9.415695 -3.297660 6.583412 23 1 0 7.722347 -4.829914 7.540592 24 1 0 5.338213 -4.176566 7.532161 25 1 0 4.640538 -2.026311 6.559420 26 1 0 7.175422 0.525137 5.392159 27 1 0 5.348650 1.332018 4.318241 28 1 0 5.112170 0.695330 2.201292 29 1 0 4.060007 1.066611 -0.024649 30 1 0 0.112902 -1.160820 -0.603606 31 1 0 -0.684026 0.441147 -0.380405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419974 0.000000 3 C 2.223817 1.366728 0.000000 4 C 2.222451 2.246887 1.390729 0.000000 5 O 1.425736 2.292992 2.246236 1.359543 0.000000 6 C 3.566890 3.550475 2.416298 1.371407 2.459090 7 C 4.517935 4.084366 2.736033 2.356096 3.665533 8 C 4.525014 3.681174 2.362803 2.740873 4.083646 9 C 3.562296 2.463770 1.364911 2.410303 3.541712 10 H 4.126489 2.812549 2.151459 3.402715 4.397154 11 C 5.927850 4.934886 3.716497 4.234902 5.573907 12 O 6.302022 5.133825 4.116062 4.936419 6.206146 13 C 7.045436 6.192994 4.893893 5.103111 6.457693 14 C 8.246607 7.399791 6.104520 6.294053 7.648535 15 C 8.970205 8.061257 6.836762 7.161654 8.504364 16 C 8.897450 7.858382 6.769969 7.338929 8.650683 17 C 9.898248 8.862322 7.850081 8.454468 9.726551 18 C 10.877928 9.937154 8.861731 9.316713 10.591078 19 C 10.954303 10.113282 8.928043 9.194949 10.489880 20 C 10.066068 9.252253 8.000424 8.187016 9.507630 21 H 10.340204 9.624475 8.317720 8.338898 9.644700 22 H 11.834992 11.055560 9.852054 10.032645 11.309565 23 H 11.710074 10.768304 9.746039 10.232402 11.477945 24 H 10.047500 8.945692 8.057768 8.802321 10.027120 25 H 8.234162 7.102880 6.088775 6.809482 8.102220 26 H 8.942234 8.182295 6.853654 6.884089 8.215841 27 H 6.986877 6.253956 4.938938 4.940915 6.249650 28 H 5.538024 5.163504 3.816328 3.336021 4.574219 29 H 4.106603 4.386943 3.397863 2.141295 2.781402 30 H 1.093355 2.062705 2.846192 2.844074 2.062370 31 H 1.087364 2.058118 3.048232 3.043764 2.060007 6 7 8 9 10 6 C 0.000000 7 C 1.397738 0.000000 8 C 2.433268 1.389299 0.000000 9 C 2.841794 2.430616 1.406767 0.000000 10 H 3.921501 3.406051 2.161507 1.079829 0.000000 11 C 3.812905 2.524078 1.494559 2.475761 2.660636 12 O 4.771963 3.598943 2.348562 2.758716 2.448013 13 C 4.321286 2.928524 2.539542 3.798269 4.112971 14 C 5.436882 4.054236 3.746691 4.979674 5.200000 15 C 6.413974 5.059974 4.583202 5.647107 5.691645 16 C 6.829013 5.515460 4.728093 5.501924 5.299548 17 C 7.990576 6.730269 5.950006 6.614935 6.334089 18 C 8.710587 7.458076 6.877443 7.682990 7.521831 19 C 8.406987 7.144187 6.792472 7.800847 7.813943 20 C 7.317253 6.017544 5.755631 6.886581 7.005141 21 H 7.331176 6.072153 6.037044 7.285900 7.536162 22 H 9.175520 7.950882 7.716898 8.770434 8.835093 23 H 9.668739 8.450604 7.851236 8.584172 8.371976 24 H 8.493388 7.285197 6.363191 6.821040 6.387722 25 H 6.457373 5.172244 4.174717 4.767967 4.426722 26 H 5.884006 4.555779 4.502709 5.815007 6.126854 27 H 4.028513 2.735096 2.724350 4.026855 4.508593 28 H 2.137847 1.080570 2.141125 3.405968 4.292830 29 H 1.079602 2.173099 3.418940 3.921304 5.001043 30 H 4.093947 5.037966 5.045822 4.090865 4.590994 31 H 4.348938 5.341382 5.350085 4.349245 4.827585 11 12 13 14 15 11 C 0.000000 12 O 1.213443 0.000000 13 C 1.485977 2.377704 0.000000 14 C 2.556498 3.092097 1.338676 0.000000 15 C 3.291442 3.386084 2.576984 1.469255 0.000000 16 C 3.375562 2.971200 3.237786 2.544803 1.397215 17 C 4.675374 4.152270 4.598959 3.795694 2.413238 18 C 5.649446 5.327143 5.307625 4.264939 2.798885 19 C 5.610010 5.576202 4.942285 3.731280 2.425526 20 C 4.583886 4.762242 3.706697 2.439065 1.400107 21 H 4.986669 5.384389 3.873681 2.606564 2.146629 22 H 6.590908 6.627336 5.830318 4.578671 3.402244 23 H 6.651861 6.252348 6.378441 5.346385 3.880591 24 H 5.133589 4.388929 5.310078 4.675173 3.388696 25 H 2.800669 2.099957 3.045615 2.785486 2.143029 26 H 3.468571 4.116892 2.043123 1.086621 2.133406 27 H 2.166532 3.206897 1.083357 2.061721 3.484057 28 H 2.738272 3.925150 2.566857 3.500099 4.605910 29 H 4.694997 5.730429 4.963859 5.979487 7.003077 30 H 6.406324 6.715346 7.561212 8.679369 9.269085 31 H 6.737250 7.091774 7.836928 9.086134 9.875213 16 17 18 19 20 16 C 0.000000 17 C 1.386835 0.000000 18 C 2.411638 1.387245 0.000000 19 C 2.782841 2.399000 1.388221 0.000000 20 C 2.402806 2.760701 2.397493 1.383410 0.000000 21 H 3.383338 3.843761 3.378065 2.137784 1.083096 22 H 3.864367 3.382127 2.147174 1.081551 2.139678 23 H 3.390930 2.146315 1.081710 2.145795 3.379051 24 H 2.135627 1.081563 2.142862 3.380084 3.842154 25 H 1.077446 2.143740 3.387796 3.860083 3.380578 26 H 3.409699 4.524968 4.739561 3.929014 2.555810 27 H 4.284849 5.639978 6.268658 5.762252 4.442638 28 H 5.315265 6.533821 7.098006 6.600165 5.399544 29 H 7.564594 8.709772 9.310113 8.878831 7.764244 30 H 9.134242 10.024992 10.966291 11.095895 10.305731 31 H 9.800849 10.834396 11.850963 11.929251 11.005967 21 22 23 24 25 21 H 0.000000 22 H 2.459683 0.000000 23 H 4.272408 2.476171 0.000000 24 H 4.925163 4.277671 2.472050 0.000000 25 H 4.274489 4.941562 4.280238 2.461011 0.000000 26 H 2.284099 4.588212 5.795814 5.482788 3.781272 27 H 4.378645 6.565499 7.347611 6.377609 4.099107 28 H 5.297402 7.325795 8.114769 7.225278 5.159752 29 H 7.643998 9.560163 10.267162 9.286016 7.297474 30 H 10.618169 11.948275 11.734303 10.128638 8.518068 31 H 11.264205 12.824890 12.696196 10.963546 9.088481 26 27 28 29 30 26 H 0.000000 27 H 2.267477 0.000000 28 H 3.803630 2.223234 0.000000 29 H 6.272225 4.537811 2.489921 0.000000 30 H 9.416519 7.606042 6.025399 4.569057 0.000000 31 H 9.751947 7.698318 6.350249 4.798293 1.803111 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.430524 -0.782684 -0.681214 2 8 0 -4.423031 -1.461488 0.053979 3 6 0 -3.342872 -0.624235 0.068431 4 6 0 -3.719493 0.614760 -0.438696 5 8 0 -5.033154 0.582432 -0.787419 6 6 0 -2.842773 1.666545 -0.515288 7 6 0 -1.545153 1.434885 -0.050330 8 6 0 -1.163277 0.200091 0.459186 9 6 0 -2.077853 -0.867087 0.519799 10 1 0 -1.768831 -1.825218 0.910338 11 6 0 0.230609 -0.069946 0.925951 12 8 0 0.590710 -1.210794 1.129021 13 6 0 1.099395 1.111573 1.165437 14 6 0 2.396728 1.287261 0.885947 15 6 0 3.408133 0.442004 0.236864 16 6 0 3.416629 -0.955144 0.247632 17 6 0 4.425566 -1.651214 -0.401095 18 6 0 5.438864 -0.976430 -1.066184 19 6 0 5.451541 0.411728 -1.069562 20 6 0 4.452536 1.109323 -0.414449 21 1 0 4.468781 2.192292 -0.410852 22 1 0 6.243030 0.948399 -1.574817 23 1 0 6.222057 -1.527677 -1.569010 24 1 0 4.421321 -2.732538 -0.378760 25 1 0 2.642827 -1.485226 0.777850 26 1 0 2.776130 2.278140 1.120379 27 1 0 0.579987 1.963003 1.588457 28 1 0 -0.820307 2.233495 -0.117057 29 1 0 -3.146404 2.622010 -0.915829 30 1 0 -5.507491 -1.213730 -1.683063 31 1 0 -6.375631 -0.842727 -0.146866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1728035 0.1457291 0.1389025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68267 -19.67807 -19.61553 -10.66913 -10.63420 Alpha occ. eigenvalues -- -10.61934 -10.61343 -10.56631 -10.56009 -10.55906 Alpha occ. eigenvalues -- -10.55751 -10.55566 -10.55541 -10.55095 -10.54610 Alpha occ. eigenvalues -- -10.54433 -10.54285 -10.53989 -10.53639 -1.27139 Alpha occ. eigenvalues -- -1.17381 -1.17082 -0.98415 -0.97045 -0.90868 Alpha occ. eigenvalues -- -0.88223 -0.86704 -0.84604 -0.83980 -0.79050 Alpha occ. eigenvalues -- -0.74787 -0.72585 -0.71740 -0.69106 -0.67669 Alpha occ. eigenvalues -- -0.63293 -0.62187 -0.61523 -0.60462 -0.58749 Alpha occ. eigenvalues -- -0.57274 -0.54828 -0.53335 -0.52763 -0.52010 Alpha occ. eigenvalues -- -0.51923 -0.50193 -0.49701 -0.48526 -0.48358 Alpha occ. eigenvalues -- -0.47995 -0.47170 -0.45955 -0.45756 -0.45385 Alpha occ. eigenvalues -- -0.44495 -0.42255 -0.40663 -0.39875 -0.39343 Alpha occ. eigenvalues -- -0.36476 -0.32993 -0.31642 -0.30936 -0.29006 Alpha occ. eigenvalues -- -0.27779 Alpha virt. eigenvalues -- -0.04134 0.00123 0.01822 0.02412 0.05898 Alpha virt. eigenvalues -- 0.06907 0.07787 0.08295 0.09301 0.10712 Alpha virt. eigenvalues -- 0.11467 0.12093 0.12311 0.12523 0.12950 Alpha virt. eigenvalues -- 0.13603 0.14372 0.15786 0.17171 0.17976 Alpha virt. eigenvalues -- 0.19956 0.20587 0.20881 0.22383 0.23416 Alpha virt. eigenvalues -- 0.25193 0.26233 0.26941 0.27932 0.28407 Alpha virt. eigenvalues -- 0.28669 0.29432 0.29998 0.30154 0.30482 Alpha virt. eigenvalues -- 0.31244 0.31807 0.32893 0.32965 0.33637 Alpha virt. eigenvalues -- 0.34147 0.34912 0.35300 0.35728 0.35923 Alpha virt. eigenvalues -- 0.37069 0.37777 0.38104 0.38736 0.39108 Alpha virt. eigenvalues -- 0.39598 0.40086 0.40770 0.41100 0.41627 Alpha virt. eigenvalues -- 0.42365 0.42937 0.43017 0.43636 0.43841 Alpha virt. eigenvalues -- 0.44200 0.44535 0.44798 0.45225 0.45546 Alpha virt. eigenvalues -- 0.46234 0.46369 0.46721 0.47003 0.47746 Alpha virt. eigenvalues -- 0.48419 0.48597 0.49151 0.49510 0.50136 Alpha virt. eigenvalues -- 0.50618 0.50835 0.51056 0.52467 0.52809 Alpha virt. eigenvalues -- 0.53395 0.54476 0.55022 0.55701 0.56987 Alpha virt. eigenvalues -- 0.57257 0.58229 0.58796 0.59754 0.60426 Alpha virt. eigenvalues -- 0.61065 0.61374 0.62011 0.62364 0.63951 Alpha virt. eigenvalues -- 0.64670 0.65251 0.66694 0.67228 0.67584 Alpha virt. eigenvalues -- 0.68100 0.69460 0.70435 0.70912 0.71133 Alpha virt. eigenvalues -- 0.72070 0.72145 0.73532 0.73819 0.74885 Alpha virt. eigenvalues -- 0.75643 0.76188 0.76685 0.78038 0.78418 Alpha virt. eigenvalues -- 0.79188 0.79621 0.80708 0.81213 0.81938 Alpha virt. eigenvalues -- 0.82577 0.82746 0.83614 0.84228 0.84845 Alpha virt. eigenvalues -- 0.85888 0.86642 0.87843 0.88233 0.89371 Alpha virt. eigenvalues -- 0.89875 0.90181 0.90326 0.91221 0.91595 Alpha virt. eigenvalues -- 0.93048 0.93638 0.94326 0.94511 0.95618 Alpha virt. eigenvalues -- 0.96348 0.96958 0.98811 0.99382 0.99708 Alpha virt. eigenvalues -- 1.00150 1.01320 1.01942 1.02097 1.03205 Alpha virt. eigenvalues -- 1.04223 1.05023 1.05481 1.05768 1.06763 Alpha virt. eigenvalues -- 1.07216 1.07744 1.09020 1.09578 1.10496 Alpha virt. eigenvalues -- 1.11115 1.11347 1.11500 1.12552 1.13935 Alpha virt. eigenvalues -- 1.15045 1.16491 1.17083 1.17147 1.18896 Alpha virt. eigenvalues -- 1.19544 1.20373 1.21047 1.21429 1.22836 Alpha virt. eigenvalues -- 1.23311 1.24188 1.24368 1.25925 1.27407 Alpha virt. eigenvalues -- 1.28326 1.29104 1.29757 1.30223 1.30666 Alpha virt. eigenvalues -- 1.31408 1.31889 1.32608 1.33283 1.33356 Alpha virt. eigenvalues -- 1.34873 1.35157 1.35847 1.36201 1.37183 Alpha virt. eigenvalues -- 1.38328 1.39035 1.39696 1.40177 1.40372 Alpha virt. eigenvalues -- 1.41992 1.42524 1.42909 1.43157 1.44994 Alpha virt. eigenvalues -- 1.45509 1.45881 1.47283 1.47598 1.48940 Alpha virt. eigenvalues -- 1.49047 1.50520 1.51585 1.52348 1.52906 Alpha virt. eigenvalues -- 1.53330 1.55169 1.56532 1.57455 1.60046 Alpha virt. eigenvalues -- 1.60742 1.61997 1.63718 1.64902 1.67647 Alpha virt. eigenvalues -- 1.69115 1.69381 1.73327 1.75610 1.76598 Alpha virt. eigenvalues -- 1.77650 1.79307 1.80442 1.83943 1.84966 Alpha virt. eigenvalues -- 1.87318 1.90197 1.90951 1.92785 1.93941 Alpha virt. eigenvalues -- 1.95221 1.95634 1.98410 1.98656 1.99193 Alpha virt. eigenvalues -- 2.01627 2.03864 2.04942 2.05356 2.06824 Alpha virt. eigenvalues -- 2.08389 2.10607 2.11556 2.12815 2.13619 Alpha virt. eigenvalues -- 2.14101 2.15867 2.16283 2.17348 2.19496 Alpha virt. eigenvalues -- 2.20733 2.21143 2.22024 2.22661 2.24063 Alpha virt. eigenvalues -- 2.25318 2.26161 2.26950 2.28697 2.29188 Alpha virt. eigenvalues -- 2.29862 2.30327 2.31253 2.31754 2.32998 Alpha virt. eigenvalues -- 2.33188 2.34820 2.36706 2.37331 2.38474 Alpha virt. eigenvalues -- 2.39294 2.40538 2.41708 2.42337 2.43141 Alpha virt. eigenvalues -- 2.44057 2.46049 2.46153 2.46308 2.47835 Alpha virt. eigenvalues -- 2.49287 2.50329 2.50538 2.51192 2.51849 Alpha virt. eigenvalues -- 2.53171 2.54419 2.55270 2.56314 2.56534 Alpha virt. eigenvalues -- 2.58332 2.59314 2.59620 2.61303 2.62954 Alpha virt. eigenvalues -- 2.63340 2.65153 2.66617 2.67327 2.67672 Alpha virt. eigenvalues -- 2.67863 2.68372 2.69032 2.70153 2.70412 Alpha virt. eigenvalues -- 2.71182 2.71712 2.72423 2.72755 2.72847 Alpha virt. eigenvalues -- 2.74243 2.74746 2.75623 2.76340 2.77474 Alpha virt. eigenvalues -- 2.78536 2.78998 2.79504 2.80769 2.81676 Alpha virt. eigenvalues -- 2.81804 2.82671 2.83399 2.83867 2.85577 Alpha virt. eigenvalues -- 2.85865 2.86391 2.87448 2.88096 2.89035 Alpha virt. eigenvalues -- 2.89685 2.90176 2.91182 2.91861 2.92507 Alpha virt. eigenvalues -- 2.93109 2.93543 2.93958 2.94817 2.95001 Alpha virt. eigenvalues -- 2.95766 2.96407 2.97617 2.98693 2.99658 Alpha virt. eigenvalues -- 3.00312 3.00786 3.01635 3.02149 3.02329 Alpha virt. eigenvalues -- 3.02996 3.03263 3.04190 3.05752 3.06006 Alpha virt. eigenvalues -- 3.06231 3.06471 3.06761 3.07535 3.08125 Alpha virt. eigenvalues -- 3.08577 3.09717 3.10334 3.10834 3.11324 Alpha virt. eigenvalues -- 3.11921 3.12559 3.12949 3.13384 3.13845 Alpha virt. eigenvalues -- 3.14869 3.15061 3.15912 3.16348 3.17317 Alpha virt. eigenvalues -- 3.17760 3.18281 3.18907 3.19444 3.20043 Alpha virt. eigenvalues -- 3.20715 3.21333 3.22647 3.23924 3.24631 Alpha virt. eigenvalues -- 3.24870 3.25971 3.26928 3.28159 3.28940 Alpha virt. eigenvalues -- 3.29349 3.30195 3.30715 3.31768 3.32311 Alpha virt. eigenvalues -- 3.33402 3.34128 3.34507 3.35070 3.35796 Alpha virt. eigenvalues -- 3.36080 3.36421 3.37525 3.37971 3.38119 Alpha virt. eigenvalues -- 3.38794 3.38843 3.40152 3.41296 3.42453 Alpha virt. eigenvalues -- 3.42611 3.43067 3.44075 3.44743 3.45065 Alpha virt. eigenvalues -- 3.45882 3.46539 3.47786 3.49000 3.49695 Alpha virt. eigenvalues -- 3.50169 3.51291 3.53057 3.53673 3.53873 Alpha virt. eigenvalues -- 3.54926 3.56546 3.57492 3.58862 3.60260 Alpha virt. eigenvalues -- 3.60962 3.62215 3.63278 3.64669 3.65562 Alpha virt. eigenvalues -- 3.66186 3.66812 3.67551 3.68593 3.69371 Alpha virt. eigenvalues -- 3.70131 3.70525 3.70929 3.71713 3.72908 Alpha virt. eigenvalues -- 3.73729 3.74239 3.74803 3.75603 3.76559 Alpha virt. eigenvalues -- 3.77750 3.78238 3.79264 3.79872 3.80146 Alpha virt. eigenvalues -- 3.81241 3.82027 3.82693 3.83285 3.83816 Alpha virt. eigenvalues -- 3.84148 3.85175 3.86281 3.86740 3.88515 Alpha virt. eigenvalues -- 3.88865 3.89001 3.90503 3.91063 3.91529 Alpha virt. eigenvalues -- 3.93607 3.93918 3.95895 3.97383 3.98489 Alpha virt. eigenvalues -- 3.99089 3.99645 3.99977 4.00747 4.02476 Alpha virt. eigenvalues -- 4.04428 4.04865 4.05067 4.05569 4.06055 Alpha virt. eigenvalues -- 4.07345 4.07966 4.09370 4.10210 4.10862 Alpha virt. eigenvalues -- 4.11636 4.13029 4.14503 4.15271 4.16262 Alpha virt. eigenvalues -- 4.16805 4.17635 4.18363 4.18916 4.19595 Alpha virt. eigenvalues -- 4.19848 4.21427 4.21940 4.22202 4.23187 Alpha virt. eigenvalues -- 4.24762 4.25747 4.26798 4.27363 4.28006 Alpha virt. eigenvalues -- 4.28587 4.29526 4.30134 4.30794 4.31163 Alpha virt. eigenvalues -- 4.31624 4.33280 4.33750 4.35580 4.36361 Alpha virt. eigenvalues -- 4.37454 4.38718 4.39922 4.40119 4.44176 Alpha virt. eigenvalues -- 4.46129 4.47065 4.48023 4.50711 4.51763 Alpha virt. eigenvalues -- 4.54036 4.56250 4.56514 4.59238 4.61388 Alpha virt. eigenvalues -- 4.63297 4.63968 4.65019 4.67467 4.67609 Alpha virt. eigenvalues -- 4.68462 4.69555 4.69747 4.71141 4.71998 Alpha virt. eigenvalues -- 4.74130 4.74872 4.74994 4.76269 4.77769 Alpha virt. eigenvalues -- 4.79667 4.80003 4.83054 4.85424 4.87891 Alpha virt. eigenvalues -- 4.88150 4.89803 4.90056 4.92240 4.92410 Alpha virt. eigenvalues -- 4.94398 4.95773 4.96030 4.97544 4.98029 Alpha virt. eigenvalues -- 4.99316 5.00924 5.03531 5.04275 5.05850 Alpha virt. eigenvalues -- 5.07209 5.09634 5.11389 5.12119 5.13174 Alpha virt. eigenvalues -- 5.14074 5.15225 5.16275 5.22263 5.22489 Alpha virt. eigenvalues -- 5.24968 5.26917 5.29301 5.34714 5.35633 Alpha virt. eigenvalues -- 5.36359 5.37568 5.40562 5.43235 5.47629 Alpha virt. eigenvalues -- 5.48651 5.51575 5.55687 5.60288 5.61603 Alpha virt. eigenvalues -- 5.64543 5.66464 5.66563 5.68007 5.71191 Alpha virt. eigenvalues -- 5.71340 5.73621 5.78207 5.78857 5.79630 Alpha virt. eigenvalues -- 5.80929 5.84012 5.86033 5.88923 5.91334 Alpha virt. eigenvalues -- 5.93708 5.99259 6.01858 6.03815 6.09730 Alpha virt. eigenvalues -- 6.11286 6.11960 6.17394 6.20766 6.22351 Alpha virt. eigenvalues -- 6.28355 6.33787 6.35635 6.40766 6.48037 Alpha virt. eigenvalues -- 6.52924 6.62522 6.67880 6.72479 6.73538 Alpha virt. eigenvalues -- 6.74626 6.79862 6.81312 6.87299 6.87777 Alpha virt. eigenvalues -- 6.96923 7.02016 7.09547 7.13048 7.14149 Alpha virt. eigenvalues -- 7.19605 7.26475 7.48095 8.44533 9.14160 Alpha virt. eigenvalues -- 10.74790 11.13861 11.53142 11.71894 11.92713 Alpha virt. eigenvalues -- 12.46025 12.49335 12.80575 12.86901 12.96555 Alpha virt. eigenvalues -- 13.17489 13.40075 13.54970 13.87755 14.38168 Alpha virt. eigenvalues -- 15.46867 15.54111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.535516 0.336413 -0.064739 -0.064041 0.327785 0.005473 2 O 0.336413 7.802748 0.386055 -0.116875 -0.038242 0.009481 3 C -0.064739 0.386055 5.105530 0.286083 -0.120791 0.010149 4 C -0.064041 -0.116875 0.286083 5.060258 0.402145 0.391659 5 O 0.327785 -0.038242 -0.120791 0.402145 7.797470 -0.045938 6 C 0.005473 0.009481 0.010149 0.391659 -0.045938 5.045374 7 C -0.000915 -0.000416 -0.052854 -0.041506 0.004374 0.472176 8 C -0.000665 0.002842 -0.064754 -0.062362 -0.001587 -0.045274 9 C 0.005481 -0.039618 0.364491 0.009961 0.012348 -0.040258 10 H -0.000487 0.001416 -0.037074 0.011334 0.000021 -0.002254 11 C 0.000018 -0.000100 0.008043 -0.001461 -0.000006 0.005108 12 O -0.000001 0.000001 0.004571 0.000093 0.000000 -0.000210 13 C -0.000001 0.000002 0.000198 -0.000139 0.000000 -0.002000 14 C 0.000000 0.000000 -0.000030 -0.000008 0.000000 0.000043 15 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000002 16 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000003 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000003 26 H 0.000000 0.000000 0.000001 -0.000001 0.000000 -0.000010 27 H 0.000000 0.000000 -0.000182 0.000010 0.000000 0.000665 28 H 0.000020 0.000006 -0.001650 0.009110 -0.000091 -0.041794 29 H -0.000486 -0.000035 0.010482 -0.054519 0.001353 0.425299 30 H 0.392422 -0.054513 0.006397 0.005867 -0.053785 0.002578 31 H 0.405982 -0.032983 0.001947 0.001182 -0.031590 -0.000967 7 8 9 10 11 12 1 C -0.000915 -0.000665 0.005481 -0.000487 0.000018 -0.000001 2 O -0.000416 0.002842 -0.039618 0.001416 -0.000100 0.000001 3 C -0.052854 -0.064754 0.364491 -0.037074 0.008043 0.004571 4 C -0.041506 -0.062362 0.009961 0.011334 -0.001461 0.000093 5 O 0.004374 -0.001587 0.012348 0.000021 -0.000006 0.000000 6 C 0.472176 -0.045274 -0.040258 -0.002254 0.005108 -0.000210 7 C 4.998090 0.445421 -0.066936 0.005472 -0.044021 0.003674 8 C 0.445421 5.544945 0.320321 -0.061790 0.245455 -0.149471 9 C -0.066936 0.320321 5.177767 0.407207 -0.035011 0.027524 10 H 0.005472 -0.061790 0.407207 0.505523 -0.003719 0.018594 11 C -0.044021 0.245455 -0.035011 -0.003719 4.638669 0.665344 12 O 0.003674 -0.149471 0.027524 0.018594 0.665344 7.858809 13 C -0.021572 -0.114237 0.025705 0.002318 0.381792 -0.097284 14 C -0.000931 0.007718 -0.001356 -0.000136 -0.064710 0.007255 15 C -0.000156 -0.000855 0.000226 0.000029 -0.002946 -0.008205 16 C 0.000114 0.000444 -0.000104 -0.000036 0.005148 -0.016419 17 C 0.000008 0.000165 -0.000024 -0.000008 0.000033 0.001581 18 C 0.000000 0.000005 0.000000 0.000000 -0.000016 -0.000039 19 C 0.000000 -0.000005 0.000000 0.000000 0.000008 0.000015 20 C 0.000004 -0.000110 0.000007 0.000001 0.000431 -0.000094 21 H -0.000003 0.000012 0.000000 0.000000 0.000022 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 24 H 0.000000 -0.000004 0.000000 0.000000 0.000055 -0.000033 25 H -0.000200 0.003634 0.000002 0.000056 -0.009618 0.028621 26 H -0.000003 -0.000778 0.000064 0.000004 0.006161 -0.000428 27 H 0.001036 0.013521 -0.002700 -0.000197 -0.046032 0.003323 28 H 0.426726 -0.063758 0.006622 -0.000099 -0.006044 0.000187 29 H -0.045282 0.007721 -0.003018 0.000037 0.000065 0.000003 30 H -0.000175 -0.000037 0.002896 0.000009 0.000004 0.000000 31 H 0.000078 -0.000002 -0.000855 -0.000007 -0.000003 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000198 -0.000030 0.000002 0.000002 0.000000 0.000000 4 C -0.000139 -0.000008 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.002000 0.000043 -0.000002 0.000003 0.000000 0.000000 7 C -0.021572 -0.000931 -0.000156 0.000114 0.000008 0.000000 8 C -0.114237 0.007718 -0.000855 0.000444 0.000165 0.000005 9 C 0.025705 -0.001356 0.000226 -0.000104 -0.000024 0.000000 10 H 0.002318 -0.000136 0.000029 -0.000036 -0.000008 0.000000 11 C 0.381792 -0.064710 -0.002946 0.005148 0.000033 -0.000016 12 O -0.097284 0.007255 -0.008205 -0.016419 0.001581 -0.000039 13 C 5.218400 0.531453 -0.052016 -0.011919 -0.001478 0.000270 14 C 0.531453 4.977856 0.371371 -0.041822 0.008393 -0.001283 15 C -0.052016 0.371371 5.076675 0.412037 -0.067705 -0.029149 16 C -0.011919 -0.041822 0.412037 5.008804 0.479193 -0.057584 17 C -0.001478 0.008393 -0.067705 0.479193 4.951489 0.485052 18 C 0.000270 -0.001283 -0.029149 -0.057584 0.485052 4.936484 19 C -0.000886 0.008338 -0.053856 -0.036627 -0.058142 0.483854 20 C 0.003036 -0.052772 0.430604 -0.035346 -0.039181 -0.055953 21 H 0.001371 -0.001128 -0.072201 0.006031 -0.001265 0.007096 22 H 0.000002 -0.000278 0.009074 -0.001701 0.006898 -0.053093 23 H -0.000001 0.000050 -0.001493 0.007651 -0.052989 0.438364 24 H -0.000034 -0.000092 0.008276 -0.050368 0.437155 -0.054218 25 H 0.001505 -0.006481 -0.052664 0.414733 -0.032336 0.005654 26 H -0.048007 0.434707 -0.061937 0.002071 -0.000382 -0.000006 27 H 0.382999 -0.029993 0.005270 0.000254 0.000062 -0.000005 28 H 0.013633 -0.000255 -0.000082 -0.000046 -0.000001 0.000001 29 H -0.000015 0.000001 0.000000 0.000000 0.000000 0.000000 30 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000004 -0.000003 0.000000 0.000000 0.000000 8 C -0.000005 -0.000110 0.000012 0.000000 0.000000 -0.000004 9 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 11 C 0.000008 0.000431 0.000022 -0.000001 0.000000 0.000055 12 O 0.000015 -0.000094 -0.000001 0.000000 0.000001 -0.000033 13 C -0.000886 0.003036 0.001371 0.000002 -0.000001 -0.000034 14 C 0.008338 -0.052772 -0.001128 -0.000278 0.000050 -0.000092 15 C -0.053856 0.430604 -0.072201 0.009074 -0.001493 0.008276 16 C -0.036627 -0.035346 0.006031 -0.001701 0.007651 -0.050368 17 C -0.058142 -0.039181 -0.001265 0.006898 -0.052989 0.437155 18 C 0.483854 -0.055953 0.007096 -0.053093 0.438364 -0.054218 19 C 4.915571 0.496743 -0.043954 0.438168 -0.052700 0.006613 20 C 0.496743 4.981415 0.436869 -0.053747 0.007680 -0.001168 21 H -0.043954 0.436869 0.575295 -0.009263 -0.000278 0.000063 22 H 0.438168 -0.053747 -0.009263 0.572575 -0.008085 -0.000273 23 H -0.052700 0.007680 -0.000278 -0.008085 0.567278 -0.008114 24 H 0.006613 -0.001168 0.000063 -0.000273 -0.008114 0.565684 25 H -0.001243 0.005238 -0.000150 0.000043 -0.000147 -0.007324 26 H 0.000891 -0.001680 0.003203 -0.000039 -0.000002 0.000024 27 H 0.000026 -0.000442 -0.000090 0.000000 0.000000 -0.000001 28 H 0.000000 -0.000009 0.000008 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000020 -0.000486 0.392422 2 O 0.000000 0.000000 0.000000 0.000006 -0.000035 -0.054513 3 C -0.000001 0.000001 -0.000182 -0.001650 0.010482 0.006397 4 C 0.000000 -0.000001 0.000010 0.009110 -0.054519 0.005867 5 O 0.000000 0.000000 0.000000 -0.000091 0.001353 -0.053785 6 C 0.000003 -0.000010 0.000665 -0.041794 0.425299 0.002578 7 C -0.000200 -0.000003 0.001036 0.426726 -0.045282 -0.000175 8 C 0.003634 -0.000778 0.013521 -0.063758 0.007721 -0.000037 9 C 0.000002 0.000064 -0.002700 0.006622 -0.003018 0.002896 10 H 0.000056 0.000004 -0.000197 -0.000099 0.000037 0.000009 11 C -0.009618 0.006161 -0.046032 -0.006044 0.000065 0.000004 12 O 0.028621 -0.000428 0.003323 0.000187 0.000003 0.000000 13 C 0.001505 -0.048007 0.382999 0.013633 -0.000015 0.000001 14 C -0.006481 0.434707 -0.029993 -0.000255 0.000001 0.000000 15 C -0.052664 -0.061937 0.005270 -0.000082 0.000000 0.000000 16 C 0.414733 0.002071 0.000254 -0.000046 0.000000 0.000000 17 C -0.032336 -0.000382 0.000062 -0.000001 0.000000 0.000000 18 C 0.005654 -0.000006 -0.000005 0.000001 0.000000 0.000000 19 C -0.001243 0.000891 0.000026 0.000000 0.000000 0.000000 20 C 0.005238 -0.001680 -0.000442 -0.000009 0.000000 0.000000 21 H -0.000150 0.003203 -0.000090 0.000008 0.000000 0.000000 22 H 0.000043 -0.000039 0.000000 0.000000 0.000000 0.000000 23 H -0.000147 -0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.007324 0.000024 -0.000001 0.000000 0.000000 0.000000 25 H 0.489918 -0.000246 -0.000082 -0.000010 0.000000 0.000000 26 H -0.000246 0.568857 -0.013738 0.000116 0.000000 0.000000 27 H -0.000082 -0.013738 0.547450 -0.004850 0.000003 0.000000 28 H -0.000010 0.000116 -0.004850 0.546162 -0.007896 -0.000004 29 H 0.000000 0.000000 0.000003 -0.007896 0.543750 0.000063 30 H 0.000000 0.000000 0.000000 -0.000004 0.000063 0.686498 31 H 0.000000 0.000000 0.000000 0.000001 -0.000035 -0.080956 31 1 C 0.405982 2 O -0.032983 3 C 0.001947 4 C 0.001182 5 O -0.031590 6 C -0.000967 7 C 0.000078 8 C -0.000002 9 C -0.000855 10 H -0.000007 11 C -0.000003 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000001 29 H -0.000035 30 H -0.080956 31 H 0.626755 Mulliken charges: 1 1 C 0.122225 2 O -0.256181 3 C 0.158123 4 C 0.163211 5 O -0.253467 6 C -0.189308 7 C -0.082205 8 C -0.026515 9 C -0.170743 10 H 0.153786 11 C 0.257331 12 O -0.347412 13 C -0.213096 14 C -0.145912 15 C 0.089700 16 C -0.084512 17 C -0.116519 18 C -0.105434 19 C -0.102815 20 C -0.121525 21 H 0.098363 22 H 0.099720 23 H 0.102785 24 H 0.103760 25 H 0.161093 26 H 0.111158 27 H 0.143693 28 H 0.124000 29 H 0.122509 30 H 0.092734 31 H 0.111452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326412 2 O -0.256181 3 C 0.158123 4 C 0.163211 5 O -0.253467 6 C -0.066799 7 C 0.041795 8 C -0.026515 9 C -0.016957 11 C 0.257331 12 O -0.347412 13 C -0.069403 14 C -0.034754 15 C 0.089700 16 C 0.076581 17 C -0.012760 18 C -0.002649 19 C -0.003095 20 C -0.023162 Electronic spatial extent (au): = 7443.7680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3559 Y= 1.9509 Z= -1.3928 Tot= 2.7540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.4078 YY= -102.7199 ZZ= -111.8611 XY= 4.7424 XZ= -0.9120 YZ= 3.3132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9218 YY= -1.3903 ZZ= -10.5315 XY= 4.7424 XZ= -0.9120 YZ= 3.3132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.6756 YYY= 5.1599 ZZZ= -2.3729 XYY= 6.8176 XXY= -31.1631 XXZ= -52.7330 XZZ= -21.3231 YZZ= -2.9321 YYZ= -4.5909 XYZ= -1.2254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7728.7307 YYYY= -867.0940 ZZZZ= -478.3864 XXXY= 211.3587 XXXZ= -123.0453 YYYX= -23.0726 YYYZ= -6.3753 ZZZX= 27.5304 ZZZY= -1.2955 XXYY= -1519.1663 XXZZ= -1512.7061 YYZZ= -229.4948 XXYZ= 57.2640 YYXZ= 12.3379 ZZXY= 22.1258 N-N= 1.259297299754D+03 E-N=-4.481067705518D+03 KE= 8.378110579025D+02 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\C16H12O3\BESSELMAN\26-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\C16H12O3 cis-3,4-me thylenedioxychalcone\\0,1\C,0.1520766497,-0.1932193704,-0.0960229612\O ,0.1436473807,-0.3914923115,1.3100146282\C,1.430016081,-0.1868356844,1 .723919744\C,2.1712507301,0.3336792175,0.6685699183\O,1.3753792348,0.4 603247619,-0.4263765553\C,3.4943579285,0.6680332531,0.8040347253\C,4.0 653158831,0.46557293,2.0636726075\C,3.3297213248,-0.0521955673,3.12243 04288\C,1.9756828238,-0.3961856662,2.9573715708\H,1.4148783261,-0.8052 698278,3.7845228057\C,3.9386109703,-0.3064472291,4.4634438052\O,3.3451 921408,-0.9800327898,5.2798876837\C,5.2482573389,0.3390461416,4.739656 7003\C,6.3212009774,-0.1462802115,5.3762922568\C,6.6232353137,-1.44754 76356,5.9880011211\C,5.6790905437,-2.312896687,6.5465441351\C,6.080436 5807,-3.5202028016,7.0984914209\C,7.4184257354,-3.8864746907,7.1074043 094\C,8.3684173801,-3.0278157539,6.5713282098\C,7.9728163406,-1.817965 549,6.0294930344\H,8.7163135385,-1.1455187938,5.6194634196\H,9.4156954 777,-3.2976597741,6.5834119148\H,7.7223471915,-4.8299137687,7.54059218 29\H,5.3382127399,-4.1765663893,7.5321613991\H,4.6405378786,-2.0263105 173,6.5594195279\H,7.1754215137,0.5251371124,5.392158937\H,5.348649738 7,1.3320179463,4.3182408418\H,5.1121704635,0.6953298108,2.2012915776\H ,4.0600073815,1.0666110863,-0.0246486697\H,0.1129016974,-1.1608200612, -0.6036055158\H,-0.6840257505,0.4411468281,-0.3804051889\\Version=EM64 L-G09RevD.01\State=1-A\HF=-842.5238928\RMSD=9.180e-09\RMSF=3.346e-06\D ipole=0.3291913,0.2448442,-1.0028197\Quadrupole=5.2414324,-2.4795994,- 2.761833,0.5737286,7.6642338,-3.1200818\PG=C01 [X(C16H12O3)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 1 days 16 hours 14 minutes 0.3 seconds. File lengths (MBytes): RWF= 332 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 17:01:32 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" --------------------------------------- C16H12O3 cis-3,4-methylenedioxychalcone --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1520766497,-0.1932193704,-0.0960229612 O,0,0.1436473807,-0.3914923115,1.3100146282 C,0,1.430016081,-0.1868356844,1.723919744 C,0,2.1712507301,0.3336792175,0.6685699183 O,0,1.3753792348,0.4603247619,-0.4263765553 C,0,3.4943579285,0.6680332531,0.8040347253 C,0,4.0653158831,0.46557293,2.0636726075 C,0,3.3297213248,-0.0521955673,3.1224304288 C,0,1.9756828238,-0.3961856662,2.9573715708 H,0,1.4148783261,-0.8052698278,3.7845228057 C,0,3.9386109703,-0.3064472291,4.4634438052 O,0,3.3451921408,-0.9800327898,5.2798876837 C,0,5.2482573389,0.3390461416,4.7396567003 C,0,6.3212009774,-0.1462802115,5.3762922568 C,0,6.6232353137,-1.4475476356,5.9880011211 C,0,5.6790905437,-2.312896687,6.5465441351 C,0,6.0804365807,-3.5202028016,7.0984914209 C,0,7.4184257354,-3.8864746907,7.1074043094 C,0,8.3684173801,-3.0278157539,6.5713282098 C,0,7.9728163406,-1.817965549,6.0294930344 H,0,8.7163135385,-1.1455187938,5.6194634196 H,0,9.4156954777,-3.2976597741,6.5834119148 H,0,7.7223471915,-4.8299137687,7.5405921829 H,0,5.3382127399,-4.1765663893,7.5321613991 H,0,4.6405378786,-2.0263105173,6.5594195279 H,0,7.1754215137,0.5251371124,5.392158937 H,0,5.3486497387,1.3320179463,4.3182408418 H,0,5.1121704635,0.6953298108,2.2012915776 H,0,4.0600073815,1.0666110863,-0.0246486697 H,0,0.1129016974,-1.1608200612,-0.6036055158 H,0,-0.6840257505,0.4411468281,-0.3804051889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3667 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3649 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3595 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3714 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3977 calculate D2E/DX2 analytically ! ! R11 R(6,29) 1.0796 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(7,28) 1.0806 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4068 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.4946 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2134 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.486 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3387 calculate D2E/DX2 analytically ! ! R20 R(13,27) 1.0834 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.4693 calculate D2E/DX2 analytically ! ! R22 R(14,26) 1.0866 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.4001 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3868 calculate D2E/DX2 analytically ! ! R26 R(16,25) 1.0774 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3872 calculate D2E/DX2 analytically ! ! R28 R(17,24) 1.0816 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.3882 calculate D2E/DX2 analytically ! ! R30 R(18,23) 1.0817 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.3834 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0816 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.3695 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 109.6274 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.625 calculate D2E/DX2 analytically ! ! A4 A(5,1,30) 109.1985 calculate D2E/DX2 analytically ! ! A5 A(5,1,31) 109.3736 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 111.5511 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.8652 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.14 calculate D2E/DX2 analytically ! ! A9 A(2,3,9) 128.828 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 122.0114 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 109.5128 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 122.0395 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 128.4347 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 105.8408 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 116.6029 calculate D2E/DX2 analytically ! ! A16 A(4,6,29) 121.3108 calculate D2E/DX2 analytically ! ! A17 A(7,6,29) 122.0863 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 121.6336 calculate D2E/DX2 analytically ! ! A19 A(6,7,28) 118.667 calculate D2E/DX2 analytically ! ! A20 A(8,7,28) 119.6788 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 120.7531 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 122.1054 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 117.1173 calculate D2E/DX2 analytically ! ! A24 A(3,9,8) 116.9571 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 122.8681 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 120.1748 calculate D2E/DX2 analytically ! ! A27 A(8,11,12) 119.9276 calculate D2E/DX2 analytically ! ! A28 A(8,11,13) 116.8686 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 123.1663 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 129.5909 calculate D2E/DX2 analytically ! ! A31 A(11,13,27) 114.0488 calculate D2E/DX2 analytically ! ! A32 A(14,13,27) 116.2964 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 133.1455 calculate D2E/DX2 analytically ! ! A34 A(13,14,26) 114.3939 calculate D2E/DX2 analytically ! ! A35 A(15,14,26) 112.3067 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 125.1732 calculate D2E/DX2 analytically ! ! A37 A(14,15,20) 116.4108 calculate D2E/DX2 analytically ! ! A38 A(16,15,20) 118.4015 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 120.1793 calculate D2E/DX2 analytically ! ! A40 A(15,16,25) 119.4315 calculate D2E/DX2 analytically ! ! A41 A(17,16,25) 120.3811 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 120.7656 calculate D2E/DX2 analytically ! ! A43 A(16,17,24) 119.2937 calculate D2E/DX2 analytically ! ! A44 A(18,17,24) 119.9391 calculate D2E/DX2 analytically ! ! A45 A(17,18,19) 119.6193 calculate D2E/DX2 analytically ! ! A46 A(17,18,23) 120.2543 calculate D2E/DX2 analytically ! ! A47 A(19,18,23) 120.1219 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 119.768 calculate D2E/DX2 analytically ! ! A49 A(18,19,22) 120.2651 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 119.965 calculate D2E/DX2 analytically ! ! A51 A(15,20,19) 121.2398 calculate D2E/DX2 analytically ! ! A52 A(15,20,21) 119.0917 calculate D2E/DX2 analytically ! ! A53 A(19,20,21) 119.6657 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -14.7852 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,3) 103.7279 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) -133.5063 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 14.6029 calculate D2E/DX2 analytically ! ! D5 D(30,1,5,4) -104.1868 calculate D2E/DX2 analytically ! ! D6 D(31,1,5,4) 133.486 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 9.4285 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) -172.2199 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -0.3212 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) 178.4678 calculate D2E/DX2 analytically ! ! D11 D(9,3,4,5) -178.8068 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,6) -0.0178 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,8) -177.7401 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,10) 2.2351 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,8) 0.4234 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,10) -179.6014 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -8.8907 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,1) 172.4198 calculate D2E/DX2 analytically ! ! D19 D(3,4,6,7) -0.2996 calculate D2E/DX2 analytically ! ! D20 D(3,4,6,29) 179.6833 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 178.2431 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,29) -1.774 calculate D2E/DX2 analytically ! ! D23 D(4,6,7,8) 0.2026 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,28) 178.5429 calculate D2E/DX2 analytically ! ! D25 D(29,6,7,8) -179.7802 calculate D2E/DX2 analytically ! ! D26 D(29,6,7,28) -1.4399 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 0.2064 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,11) 178.3648 calculate D2E/DX2 analytically ! ! D29 D(28,7,8,9) -178.1175 calculate D2E/DX2 analytically ! ! D30 D(28,7,8,11) 0.041 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,3) -0.5123 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,10) 179.5118 calculate D2E/DX2 analytically ! ! D33 D(11,8,9,3) -178.7598 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,10) 1.2643 calculate D2E/DX2 analytically ! ! D35 D(7,8,11,12) -166.3562 calculate D2E/DX2 analytically ! ! D36 D(7,8,11,13) 15.8003 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,12) 11.8658 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,13) -165.9778 calculate D2E/DX2 analytically ! ! D39 D(8,11,13,14) -140.0386 calculate D2E/DX2 analytically ! ! D40 D(8,11,13,27) 36.9072 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,14) 42.194 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,27) -140.8601 calculate D2E/DX2 analytically ! ! D43 D(11,13,14,15) 1.7944 calculate D2E/DX2 analytically ! ! D44 D(11,13,14,26) 176.839 calculate D2E/DX2 analytically ! ! D45 D(27,13,14,15) -175.0946 calculate D2E/DX2 analytically ! ! D46 D(27,13,14,26) -0.0499 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,16) -29.1466 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,20) 152.2668 calculate D2E/DX2 analytically ! ! D49 D(26,14,15,16) 155.7312 calculate D2E/DX2 analytically ! ! D50 D(26,14,15,20) -22.8554 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -179.9804 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,25) -1.0174 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4196 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,25) 177.5434 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,19) -179.358 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,21) 0.0273 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,19) 1.9555 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,21) -178.6593 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,18) 0.0995 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,24) 179.6459 calculate D2E/DX2 analytically ! ! D61 D(25,16,17,18) -178.8536 calculate D2E/DX2 analytically ! ! D62 D(25,16,17,24) 0.6928 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,19) 0.7388 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,23) 179.9669 calculate D2E/DX2 analytically ! ! D65 D(24,17,18,19) -178.8047 calculate D2E/DX2 analytically ! ! D66 D(24,17,18,23) 0.4234 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -0.2183 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,22) 179.272 calculate D2E/DX2 analytically ! ! D69 D(23,18,19,20) -179.4474 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,22) 0.0429 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,15) -1.1475 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,21) 179.4708 calculate D2E/DX2 analytically ! ! D73 D(22,19,20,15) 179.3607 calculate D2E/DX2 analytically ! ! D74 D(22,19,20,21) -0.021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152077 -0.193219 -0.096023 2 8 0 0.143647 -0.391492 1.310015 3 6 0 1.430016 -0.186836 1.723920 4 6 0 2.171251 0.333679 0.668570 5 8 0 1.375379 0.460325 -0.426377 6 6 0 3.494358 0.668033 0.804035 7 6 0 4.065316 0.465573 2.063673 8 6 0 3.329721 -0.052196 3.122430 9 6 0 1.975683 -0.396186 2.957372 10 1 0 1.414878 -0.805270 3.784523 11 6 0 3.938611 -0.306447 4.463444 12 8 0 3.345192 -0.980033 5.279888 13 6 0 5.248257 0.339046 4.739657 14 6 0 6.321201 -0.146280 5.376292 15 6 0 6.623235 -1.447548 5.988001 16 6 0 5.679091 -2.312897 6.546544 17 6 0 6.080437 -3.520203 7.098491 18 6 0 7.418426 -3.886475 7.107404 19 6 0 8.368417 -3.027816 6.571328 20 6 0 7.972816 -1.817966 6.029493 21 1 0 8.716314 -1.145519 5.619463 22 1 0 9.415695 -3.297660 6.583412 23 1 0 7.722347 -4.829914 7.540592 24 1 0 5.338213 -4.176566 7.532161 25 1 0 4.640538 -2.026311 6.559420 26 1 0 7.175422 0.525137 5.392159 27 1 0 5.348650 1.332018 4.318241 28 1 0 5.112170 0.695330 2.201292 29 1 0 4.060007 1.066611 -0.024649 30 1 0 0.112902 -1.160820 -0.603606 31 1 0 -0.684026 0.441147 -0.380405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419974 0.000000 3 C 2.223817 1.366728 0.000000 4 C 2.222451 2.246887 1.390729 0.000000 5 O 1.425736 2.292992 2.246236 1.359543 0.000000 6 C 3.566890 3.550475 2.416298 1.371407 2.459090 7 C 4.517935 4.084366 2.736033 2.356096 3.665533 8 C 4.525014 3.681174 2.362803 2.740873 4.083646 9 C 3.562296 2.463770 1.364911 2.410303 3.541712 10 H 4.126489 2.812549 2.151459 3.402715 4.397154 11 C 5.927850 4.934886 3.716497 4.234902 5.573907 12 O 6.302022 5.133825 4.116062 4.936419 6.206146 13 C 7.045436 6.192994 4.893893 5.103111 6.457693 14 C 8.246607 7.399791 6.104520 6.294053 7.648535 15 C 8.970205 8.061257 6.836762 7.161654 8.504364 16 C 8.897450 7.858382 6.769969 7.338929 8.650683 17 C 9.898248 8.862322 7.850081 8.454468 9.726551 18 C 10.877928 9.937154 8.861731 9.316713 10.591078 19 C 10.954303 10.113282 8.928043 9.194949 10.489880 20 C 10.066068 9.252253 8.000424 8.187016 9.507630 21 H 10.340204 9.624475 8.317720 8.338898 9.644700 22 H 11.834992 11.055560 9.852054 10.032645 11.309565 23 H 11.710074 10.768304 9.746039 10.232402 11.477945 24 H 10.047500 8.945692 8.057768 8.802321 10.027120 25 H 8.234162 7.102880 6.088775 6.809482 8.102220 26 H 8.942234 8.182295 6.853654 6.884089 8.215841 27 H 6.986877 6.253956 4.938938 4.940915 6.249650 28 H 5.538024 5.163504 3.816328 3.336021 4.574219 29 H 4.106603 4.386943 3.397863 2.141295 2.781402 30 H 1.093355 2.062705 2.846192 2.844074 2.062370 31 H 1.087364 2.058118 3.048232 3.043764 2.060007 6 7 8 9 10 6 C 0.000000 7 C 1.397738 0.000000 8 C 2.433268 1.389299 0.000000 9 C 2.841794 2.430616 1.406767 0.000000 10 H 3.921501 3.406051 2.161507 1.079829 0.000000 11 C 3.812905 2.524078 1.494559 2.475761 2.660636 12 O 4.771963 3.598943 2.348562 2.758716 2.448013 13 C 4.321286 2.928524 2.539542 3.798269 4.112971 14 C 5.436882 4.054236 3.746691 4.979674 5.200000 15 C 6.413974 5.059974 4.583202 5.647107 5.691645 16 C 6.829013 5.515460 4.728093 5.501924 5.299548 17 C 7.990576 6.730269 5.950006 6.614935 6.334089 18 C 8.710587 7.458076 6.877443 7.682990 7.521831 19 C 8.406987 7.144187 6.792472 7.800847 7.813943 20 C 7.317253 6.017544 5.755631 6.886581 7.005141 21 H 7.331176 6.072153 6.037044 7.285900 7.536162 22 H 9.175520 7.950882 7.716898 8.770434 8.835093 23 H 9.668739 8.450604 7.851236 8.584172 8.371976 24 H 8.493388 7.285197 6.363191 6.821040 6.387722 25 H 6.457373 5.172244 4.174717 4.767967 4.426722 26 H 5.884006 4.555779 4.502709 5.815007 6.126854 27 H 4.028513 2.735096 2.724350 4.026855 4.508593 28 H 2.137847 1.080570 2.141125 3.405968 4.292830 29 H 1.079602 2.173099 3.418940 3.921304 5.001043 30 H 4.093947 5.037966 5.045822 4.090865 4.590994 31 H 4.348938 5.341382 5.350085 4.349245 4.827585 11 12 13 14 15 11 C 0.000000 12 O 1.213443 0.000000 13 C 1.485977 2.377704 0.000000 14 C 2.556498 3.092097 1.338676 0.000000 15 C 3.291442 3.386084 2.576984 1.469255 0.000000 16 C 3.375562 2.971200 3.237786 2.544803 1.397215 17 C 4.675374 4.152270 4.598959 3.795694 2.413238 18 C 5.649446 5.327143 5.307625 4.264939 2.798885 19 C 5.610010 5.576202 4.942285 3.731280 2.425526 20 C 4.583886 4.762242 3.706697 2.439065 1.400107 21 H 4.986669 5.384389 3.873681 2.606564 2.146629 22 H 6.590908 6.627336 5.830318 4.578671 3.402244 23 H 6.651861 6.252348 6.378441 5.346385 3.880591 24 H 5.133589 4.388929 5.310078 4.675173 3.388696 25 H 2.800669 2.099957 3.045615 2.785486 2.143029 26 H 3.468571 4.116892 2.043123 1.086621 2.133406 27 H 2.166532 3.206897 1.083357 2.061721 3.484057 28 H 2.738272 3.925150 2.566857 3.500099 4.605910 29 H 4.694997 5.730429 4.963859 5.979487 7.003077 30 H 6.406324 6.715346 7.561212 8.679369 9.269085 31 H 6.737250 7.091774 7.836928 9.086134 9.875213 16 17 18 19 20 16 C 0.000000 17 C 1.386835 0.000000 18 C 2.411638 1.387245 0.000000 19 C 2.782841 2.399000 1.388221 0.000000 20 C 2.402806 2.760701 2.397493 1.383410 0.000000 21 H 3.383338 3.843761 3.378065 2.137784 1.083096 22 H 3.864367 3.382127 2.147174 1.081551 2.139678 23 H 3.390930 2.146315 1.081710 2.145795 3.379051 24 H 2.135627 1.081563 2.142862 3.380084 3.842154 25 H 1.077446 2.143740 3.387796 3.860083 3.380578 26 H 3.409699 4.524968 4.739561 3.929014 2.555810 27 H 4.284849 5.639978 6.268658 5.762252 4.442638 28 H 5.315265 6.533821 7.098006 6.600165 5.399544 29 H 7.564594 8.709772 9.310113 8.878831 7.764244 30 H 9.134242 10.024992 10.966291 11.095895 10.305731 31 H 9.800849 10.834396 11.850963 11.929251 11.005967 21 22 23 24 25 21 H 0.000000 22 H 2.459683 0.000000 23 H 4.272408 2.476171 0.000000 24 H 4.925163 4.277671 2.472050 0.000000 25 H 4.274489 4.941562 4.280238 2.461011 0.000000 26 H 2.284099 4.588212 5.795814 5.482788 3.781272 27 H 4.378645 6.565499 7.347611 6.377609 4.099107 28 H 5.297402 7.325795 8.114769 7.225278 5.159752 29 H 7.643998 9.560163 10.267162 9.286016 7.297474 30 H 10.618169 11.948275 11.734303 10.128638 8.518068 31 H 11.264205 12.824890 12.696196 10.963546 9.088481 26 27 28 29 30 26 H 0.000000 27 H 2.267477 0.000000 28 H 3.803630 2.223234 0.000000 29 H 6.272225 4.537811 2.489921 0.000000 30 H 9.416519 7.606042 6.025399 4.569057 0.000000 31 H 9.751947 7.698318 6.350249 4.798293 1.803111 31 31 H 0.000000 Stoichiometry C16H12O3 Framework group C1[X(C16H12O3)] Deg. of freedom 87 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 -5.430524 -0.782684 -0.681214 2 8 0 -4.423031 -1.461488 0.053979 3 6 0 -3.342872 -0.624235 0.068431 4 6 0 -3.719493 0.614760 -0.438696 5 8 0 -5.033154 0.582432 -0.787419 6 6 0 -2.842773 1.666545 -0.515288 7 6 0 -1.545153 1.434885 -0.050330 8 6 0 -1.163277 0.200091 0.459186 9 6 0 -2.077853 -0.867087 0.519799 10 1 0 -1.768831 -1.825218 0.910338 11 6 0 0.230609 -0.069946 0.925951 12 8 0 0.590710 -1.210794 1.129021 13 6 0 1.099395 1.111573 1.165437 14 6 0 2.396728 1.287261 0.885947 15 6 0 3.408133 0.442004 0.236864 16 6 0 3.416629 -0.955144 0.247632 17 6 0 4.425566 -1.651214 -0.401095 18 6 0 5.438864 -0.976430 -1.066184 19 6 0 5.451541 0.411728 -1.069562 20 6 0 4.452536 1.109323 -0.414449 21 1 0 4.468781 2.192292 -0.410852 22 1 0 6.243030 0.948399 -1.574817 23 1 0 6.222057 -1.527677 -1.569010 24 1 0 4.421321 -2.732538 -0.378760 25 1 0 2.642827 -1.485226 0.777850 26 1 0 2.776130 2.278140 1.120379 27 1 0 0.579987 1.963003 1.588457 28 1 0 -0.820307 2.233495 -0.117057 29 1 0 -3.146404 2.622010 -0.915829 30 1 0 -5.507491 -1.213730 -1.683063 31 1 0 -6.375631 -0.842727 -0.146866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1728035 0.1457291 0.1389025 Standard basis: CC-pVTZ (5D, 7F) There are 845 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1192 primitive gaussians, 845 cartesian basis functions 66 alpha electrons 66 beta electrons nuclear repulsion energy 1259.2972997538 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 738 RedAO= T EigKep= 3.03D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567444/Gau-23268.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.523892814 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 738 NBasis= 738 NAE= 66 NBE= 66 NFC= 0 NFV= 0 NROrb= 738 NOA= 66 NOB= 66 NVA= 672 NVB= 672 **** Warning!!: The largest alpha MO coefficient is 0.26918520D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.62D-14 1.04D-09 XBig12= 1.90D+02 6.55D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.62D-14 1.04D-09 XBig12= 1.98D+01 7.34D-01. 93 vectors produced by pass 2 Test12= 4.62D-14 1.04D-09 XBig12= 5.37D-01 9.84D-02. 93 vectors produced by pass 3 Test12= 4.62D-14 1.04D-09 XBig12= 7.79D-03 8.97D-03. 93 vectors produced by pass 4 Test12= 4.62D-14 1.04D-09 XBig12= 6.24D-05 6.11D-04. 93 vectors produced by pass 5 Test12= 4.62D-14 1.04D-09 XBig12= 3.60D-07 3.90D-05. 88 vectors produced by pass 6 Test12= 4.62D-14 1.04D-09 XBig12= 1.89D-09 3.20D-06. 34 vectors produced by pass 7 Test12= 4.62D-14 1.04D-09 XBig12= 8.60D-12 1.84D-07. 3 vectors produced by pass 8 Test12= 4.62D-14 1.04D-09 XBig12= 3.85D-14 1.19D-08. 2 vectors produced by pass 9 Test12= 4.62D-14 1.04D-09 XBig12= 1.38D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 685 with 96 vectors. Isotropic polarizability for W= 0.000000 196.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68267 -19.67807 -19.61553 -10.66912 -10.63420 Alpha occ. eigenvalues -- -10.61934 -10.61343 -10.56631 -10.56009 -10.55906 Alpha occ. eigenvalues -- -10.55751 -10.55566 -10.55542 -10.55095 -10.54610 Alpha occ. eigenvalues -- -10.54433 -10.54284 -10.53989 -10.53639 -1.27139 Alpha occ. eigenvalues -- -1.17381 -1.17082 -0.98415 -0.97045 -0.90868 Alpha occ. eigenvalues -- -0.88223 -0.86704 -0.84604 -0.83980 -0.79050 Alpha occ. eigenvalues -- -0.74787 -0.72585 -0.71740 -0.69106 -0.67669 Alpha occ. eigenvalues -- -0.63293 -0.62187 -0.61523 -0.60462 -0.58749 Alpha occ. eigenvalues -- -0.57274 -0.54828 -0.53335 -0.52763 -0.52010 Alpha occ. eigenvalues -- -0.51923 -0.50193 -0.49701 -0.48526 -0.48358 Alpha occ. eigenvalues -- -0.47995 -0.47170 -0.45955 -0.45756 -0.45385 Alpha occ. eigenvalues -- -0.44495 -0.42255 -0.40663 -0.39875 -0.39343 Alpha occ. eigenvalues -- -0.36476 -0.32993 -0.31642 -0.30936 -0.29006 Alpha occ. eigenvalues -- -0.27779 Alpha virt. eigenvalues -- -0.04134 0.00123 0.01822 0.02412 0.05898 Alpha virt. eigenvalues -- 0.06907 0.07787 0.08295 0.09301 0.10712 Alpha virt. eigenvalues -- 0.11467 0.12093 0.12311 0.12523 0.12950 Alpha virt. eigenvalues -- 0.13603 0.14372 0.15786 0.17171 0.17976 Alpha virt. eigenvalues -- 0.19956 0.20587 0.20881 0.22383 0.23416 Alpha virt. eigenvalues -- 0.25193 0.26233 0.26941 0.27932 0.28407 Alpha virt. eigenvalues -- 0.28669 0.29432 0.29998 0.30154 0.30482 Alpha virt. eigenvalues -- 0.31244 0.31807 0.32893 0.32965 0.33637 Alpha virt. eigenvalues -- 0.34147 0.34912 0.35300 0.35728 0.35923 Alpha virt. eigenvalues -- 0.37069 0.37777 0.38104 0.38736 0.39108 Alpha virt. eigenvalues -- 0.39598 0.40086 0.40770 0.41100 0.41627 Alpha virt. eigenvalues -- 0.42365 0.42937 0.43017 0.43636 0.43841 Alpha virt. eigenvalues -- 0.44200 0.44535 0.44798 0.45225 0.45546 Alpha virt. eigenvalues -- 0.46234 0.46369 0.46721 0.47003 0.47746 Alpha virt. eigenvalues -- 0.48419 0.48597 0.49151 0.49510 0.50136 Alpha virt. eigenvalues -- 0.50618 0.50835 0.51056 0.52467 0.52809 Alpha virt. eigenvalues -- 0.53395 0.54476 0.55022 0.55701 0.56987 Alpha virt. eigenvalues -- 0.57257 0.58229 0.58796 0.59754 0.60426 Alpha virt. eigenvalues -- 0.61065 0.61374 0.62011 0.62364 0.63951 Alpha virt. eigenvalues -- 0.64670 0.65251 0.66694 0.67228 0.67584 Alpha virt. eigenvalues -- 0.68100 0.69460 0.70435 0.70912 0.71133 Alpha virt. eigenvalues -- 0.72070 0.72145 0.73532 0.73819 0.74885 Alpha virt. eigenvalues -- 0.75643 0.76188 0.76685 0.78038 0.78418 Alpha virt. eigenvalues -- 0.79188 0.79621 0.80708 0.81213 0.81938 Alpha virt. eigenvalues -- 0.82577 0.82746 0.83614 0.84228 0.84845 Alpha virt. eigenvalues -- 0.85888 0.86642 0.87843 0.88233 0.89371 Alpha virt. eigenvalues -- 0.89875 0.90181 0.90326 0.91221 0.91595 Alpha virt. eigenvalues -- 0.93048 0.93638 0.94326 0.94511 0.95618 Alpha virt. eigenvalues -- 0.96348 0.96958 0.98811 0.99382 0.99708 Alpha virt. eigenvalues -- 1.00150 1.01320 1.01942 1.02097 1.03205 Alpha virt. eigenvalues -- 1.04223 1.05023 1.05481 1.05768 1.06763 Alpha virt. eigenvalues -- 1.07216 1.07744 1.09020 1.09578 1.10496 Alpha virt. eigenvalues -- 1.11115 1.11347 1.11500 1.12552 1.13935 Alpha virt. eigenvalues -- 1.15045 1.16491 1.17083 1.17147 1.18896 Alpha virt. eigenvalues -- 1.19544 1.20373 1.21047 1.21429 1.22836 Alpha virt. eigenvalues -- 1.23311 1.24188 1.24368 1.25925 1.27407 Alpha virt. eigenvalues -- 1.28326 1.29104 1.29757 1.30223 1.30666 Alpha virt. eigenvalues -- 1.31408 1.31889 1.32608 1.33283 1.33356 Alpha virt. eigenvalues -- 1.34873 1.35157 1.35847 1.36201 1.37183 Alpha virt. eigenvalues -- 1.38328 1.39034 1.39696 1.40177 1.40372 Alpha virt. eigenvalues -- 1.41992 1.42524 1.42909 1.43157 1.44994 Alpha virt. eigenvalues -- 1.45509 1.45881 1.47283 1.47598 1.48940 Alpha virt. eigenvalues -- 1.49047 1.50520 1.51585 1.52348 1.52906 Alpha virt. eigenvalues -- 1.53330 1.55169 1.56532 1.57455 1.60046 Alpha virt. eigenvalues -- 1.60742 1.61997 1.63718 1.64902 1.67647 Alpha virt. eigenvalues -- 1.69115 1.69381 1.73327 1.75610 1.76598 Alpha virt. eigenvalues -- 1.77650 1.79307 1.80442 1.83943 1.84966 Alpha virt. eigenvalues -- 1.87318 1.90197 1.90951 1.92785 1.93941 Alpha virt. eigenvalues -- 1.95221 1.95634 1.98410 1.98656 1.99193 Alpha virt. eigenvalues -- 2.01627 2.03864 2.04942 2.05356 2.06824 Alpha virt. eigenvalues -- 2.08389 2.10607 2.11556 2.12815 2.13619 Alpha virt. eigenvalues -- 2.14101 2.15867 2.16283 2.17348 2.19496 Alpha virt. eigenvalues -- 2.20733 2.21143 2.22024 2.22661 2.24063 Alpha virt. eigenvalues -- 2.25318 2.26161 2.26950 2.28697 2.29188 Alpha virt. eigenvalues -- 2.29862 2.30327 2.31253 2.31754 2.32998 Alpha virt. eigenvalues -- 2.33188 2.34820 2.36706 2.37331 2.38474 Alpha virt. eigenvalues -- 2.39294 2.40538 2.41708 2.42337 2.43141 Alpha virt. eigenvalues -- 2.44057 2.46049 2.46153 2.46308 2.47835 Alpha virt. eigenvalues -- 2.49287 2.50329 2.50538 2.51192 2.51849 Alpha virt. eigenvalues -- 2.53171 2.54419 2.55270 2.56314 2.56534 Alpha virt. eigenvalues -- 2.58332 2.59314 2.59620 2.61303 2.62954 Alpha virt. eigenvalues -- 2.63340 2.65153 2.66617 2.67327 2.67672 Alpha virt. eigenvalues -- 2.67863 2.68372 2.69032 2.70153 2.70412 Alpha virt. eigenvalues -- 2.71182 2.71712 2.72423 2.72755 2.72847 Alpha virt. eigenvalues -- 2.74243 2.74746 2.75623 2.76340 2.77474 Alpha virt. eigenvalues -- 2.78536 2.78998 2.79504 2.80769 2.81676 Alpha virt. eigenvalues -- 2.81804 2.82671 2.83399 2.83867 2.85577 Alpha virt. eigenvalues -- 2.85865 2.86391 2.87448 2.88096 2.89035 Alpha virt. eigenvalues -- 2.89685 2.90176 2.91182 2.91861 2.92507 Alpha virt. eigenvalues -- 2.93109 2.93543 2.93958 2.94817 2.95001 Alpha virt. eigenvalues -- 2.95766 2.96407 2.97617 2.98693 2.99658 Alpha virt. eigenvalues -- 3.00312 3.00786 3.01635 3.02149 3.02329 Alpha virt. eigenvalues -- 3.02996 3.03263 3.04190 3.05752 3.06006 Alpha virt. eigenvalues -- 3.06231 3.06471 3.06761 3.07535 3.08125 Alpha virt. eigenvalues -- 3.08577 3.09717 3.10334 3.10834 3.11324 Alpha virt. eigenvalues -- 3.11921 3.12559 3.12949 3.13384 3.13845 Alpha virt. eigenvalues -- 3.14869 3.15061 3.15912 3.16348 3.17317 Alpha virt. eigenvalues -- 3.17760 3.18281 3.18907 3.19444 3.20043 Alpha virt. eigenvalues -- 3.20715 3.21333 3.22647 3.23924 3.24631 Alpha virt. eigenvalues -- 3.24870 3.25971 3.26928 3.28159 3.28940 Alpha virt. eigenvalues -- 3.29349 3.30195 3.30715 3.31768 3.32311 Alpha virt. eigenvalues -- 3.33402 3.34128 3.34507 3.35070 3.35796 Alpha virt. eigenvalues -- 3.36080 3.36421 3.37525 3.37971 3.38119 Alpha virt. eigenvalues -- 3.38794 3.38843 3.40152 3.41296 3.42453 Alpha virt. eigenvalues -- 3.42611 3.43067 3.44075 3.44743 3.45065 Alpha virt. eigenvalues -- 3.45882 3.46539 3.47786 3.49000 3.49695 Alpha virt. eigenvalues -- 3.50169 3.51291 3.53057 3.53673 3.53873 Alpha virt. eigenvalues -- 3.54926 3.56546 3.57492 3.58862 3.60260 Alpha virt. eigenvalues -- 3.60962 3.62215 3.63278 3.64669 3.65562 Alpha virt. eigenvalues -- 3.66186 3.66812 3.67551 3.68593 3.69371 Alpha virt. eigenvalues -- 3.70131 3.70525 3.70929 3.71713 3.72908 Alpha virt. eigenvalues -- 3.73729 3.74239 3.74803 3.75603 3.76559 Alpha virt. eigenvalues -- 3.77750 3.78238 3.79264 3.79872 3.80146 Alpha virt. eigenvalues -- 3.81241 3.82027 3.82693 3.83285 3.83816 Alpha virt. eigenvalues -- 3.84148 3.85175 3.86281 3.86740 3.88515 Alpha virt. eigenvalues -- 3.88865 3.89001 3.90503 3.91063 3.91529 Alpha virt. eigenvalues -- 3.93607 3.93918 3.95895 3.97383 3.98489 Alpha virt. eigenvalues -- 3.99089 3.99645 3.99977 4.00747 4.02476 Alpha virt. eigenvalues -- 4.04428 4.04865 4.05067 4.05569 4.06055 Alpha virt. eigenvalues -- 4.07345 4.07966 4.09370 4.10210 4.10862 Alpha virt. eigenvalues -- 4.11636 4.13029 4.14503 4.15271 4.16262 Alpha virt. eigenvalues -- 4.16805 4.17635 4.18363 4.18916 4.19595 Alpha virt. eigenvalues -- 4.19848 4.21427 4.21940 4.22202 4.23187 Alpha virt. eigenvalues -- 4.24762 4.25747 4.26798 4.27363 4.28006 Alpha virt. eigenvalues -- 4.28587 4.29526 4.30134 4.30794 4.31163 Alpha virt. eigenvalues -- 4.31624 4.33280 4.33750 4.35580 4.36361 Alpha virt. eigenvalues -- 4.37454 4.38718 4.39922 4.40119 4.44176 Alpha virt. eigenvalues -- 4.46129 4.47065 4.48023 4.50711 4.51763 Alpha virt. eigenvalues -- 4.54036 4.56250 4.56514 4.59238 4.61388 Alpha virt. eigenvalues -- 4.63297 4.63968 4.65019 4.67467 4.67609 Alpha virt. eigenvalues -- 4.68462 4.69555 4.69747 4.71141 4.71998 Alpha virt. eigenvalues -- 4.74130 4.74872 4.74994 4.76269 4.77769 Alpha virt. eigenvalues -- 4.79667 4.80003 4.83054 4.85424 4.87891 Alpha virt. eigenvalues -- 4.88149 4.89803 4.90056 4.92240 4.92410 Alpha virt. eigenvalues -- 4.94398 4.95773 4.96030 4.97544 4.98029 Alpha virt. eigenvalues -- 4.99316 5.00924 5.03531 5.04275 5.05850 Alpha virt. eigenvalues -- 5.07209 5.09634 5.11389 5.12119 5.13174 Alpha virt. eigenvalues -- 5.14074 5.15225 5.16275 5.22263 5.22489 Alpha virt. eigenvalues -- 5.24968 5.26917 5.29301 5.34714 5.35633 Alpha virt. eigenvalues -- 5.36359 5.37568 5.40562 5.43235 5.47629 Alpha virt. eigenvalues -- 5.48651 5.51575 5.55687 5.60288 5.61603 Alpha virt. eigenvalues -- 5.64543 5.66464 5.66563 5.68007 5.71191 Alpha virt. eigenvalues -- 5.71340 5.73621 5.78207 5.78857 5.79630 Alpha virt. eigenvalues -- 5.80929 5.84012 5.86033 5.88923 5.91334 Alpha virt. eigenvalues -- 5.93708 5.99259 6.01858 6.03815 6.09730 Alpha virt. eigenvalues -- 6.11286 6.11960 6.17394 6.20766 6.22351 Alpha virt. eigenvalues -- 6.28355 6.33787 6.35635 6.40766 6.48037 Alpha virt. eigenvalues -- 6.52924 6.62522 6.67880 6.72479 6.73538 Alpha virt. eigenvalues -- 6.74627 6.79862 6.81312 6.87299 6.87777 Alpha virt. eigenvalues -- 6.96923 7.02016 7.09547 7.13048 7.14149 Alpha virt. eigenvalues -- 7.19605 7.26475 7.48095 8.44533 9.14160 Alpha virt. eigenvalues -- 10.74790 11.13861 11.53142 11.71894 11.92713 Alpha virt. eigenvalues -- 12.46025 12.49335 12.80575 12.86901 12.96555 Alpha virt. eigenvalues -- 13.17489 13.40074 13.54970 13.87755 14.38168 Alpha virt. eigenvalues -- 15.46867 15.54111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.535515 0.336413 -0.064739 -0.064041 0.327785 0.005473 2 O 0.336413 7.802748 0.386055 -0.116875 -0.038242 0.009481 3 C -0.064739 0.386055 5.105530 0.286082 -0.120791 0.010150 4 C -0.064041 -0.116875 0.286082 5.060257 0.402145 0.391659 5 O 0.327785 -0.038242 -0.120791 0.402145 7.797469 -0.045938 6 C 0.005473 0.009481 0.010150 0.391659 -0.045938 5.045374 7 C -0.000915 -0.000416 -0.052854 -0.041506 0.004374 0.472176 8 C -0.000665 0.002842 -0.064754 -0.062362 -0.001587 -0.045274 9 C 0.005481 -0.039618 0.364491 0.009961 0.012348 -0.040258 10 H -0.000487 0.001416 -0.037074 0.011334 0.000021 -0.002254 11 C 0.000018 -0.000100 0.008043 -0.001461 -0.000006 0.005108 12 O -0.000001 0.000001 0.004571 0.000093 0.000000 -0.000210 13 C -0.000001 0.000002 0.000198 -0.000139 0.000000 -0.002000 14 C 0.000000 0.000000 -0.000030 -0.000008 0.000000 0.000043 15 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000002 16 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.000003 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000003 26 H 0.000000 0.000000 0.000001 -0.000001 0.000000 -0.000010 27 H 0.000000 0.000000 -0.000182 0.000010 0.000000 0.000665 28 H 0.000020 0.000006 -0.001650 0.009110 -0.000091 -0.041794 29 H -0.000486 -0.000035 0.010482 -0.054519 0.001353 0.425299 30 H 0.392422 -0.054513 0.006397 0.005867 -0.053785 0.002578 31 H 0.405982 -0.032983 0.001947 0.001182 -0.031590 -0.000967 7 8 9 10 11 12 1 C -0.000915 -0.000665 0.005481 -0.000487 0.000018 -0.000001 2 O -0.000416 0.002842 -0.039618 0.001416 -0.000100 0.000001 3 C -0.052854 -0.064754 0.364491 -0.037074 0.008043 0.004571 4 C -0.041506 -0.062362 0.009961 0.011334 -0.001461 0.000093 5 O 0.004374 -0.001587 0.012348 0.000021 -0.000006 0.000000 6 C 0.472176 -0.045274 -0.040258 -0.002254 0.005108 -0.000210 7 C 4.998090 0.445421 -0.066936 0.005472 -0.044021 0.003674 8 C 0.445421 5.544946 0.320320 -0.061790 0.245454 -0.149472 9 C -0.066936 0.320320 5.177768 0.407207 -0.035011 0.027525 10 H 0.005472 -0.061790 0.407207 0.505523 -0.003719 0.018594 11 C -0.044021 0.245454 -0.035011 -0.003719 4.638669 0.665344 12 O 0.003674 -0.149472 0.027525 0.018594 0.665344 7.858810 13 C -0.021571 -0.114237 0.025704 0.002318 0.381793 -0.097284 14 C -0.000931 0.007718 -0.001356 -0.000136 -0.064710 0.007255 15 C -0.000156 -0.000855 0.000226 0.000029 -0.002946 -0.008205 16 C 0.000114 0.000444 -0.000104 -0.000036 0.005148 -0.016419 17 C 0.000008 0.000165 -0.000024 -0.000008 0.000033 0.001581 18 C 0.000000 0.000005 0.000000 0.000000 -0.000016 -0.000039 19 C 0.000000 -0.000005 0.000000 0.000000 0.000008 0.000015 20 C 0.000004 -0.000110 0.000007 0.000001 0.000431 -0.000094 21 H -0.000003 0.000012 0.000000 0.000000 0.000022 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 24 H 0.000000 -0.000004 0.000000 0.000000 0.000055 -0.000033 25 H -0.000200 0.003634 0.000002 0.000056 -0.009618 0.028621 26 H -0.000003 -0.000778 0.000064 0.000004 0.006161 -0.000428 27 H 0.001036 0.013521 -0.002700 -0.000197 -0.046032 0.003323 28 H 0.426726 -0.063758 0.006622 -0.000099 -0.006044 0.000187 29 H -0.045282 0.007721 -0.003018 0.000037 0.000065 0.000003 30 H -0.000175 -0.000037 0.002896 0.000009 0.000004 0.000000 31 H 0.000078 -0.000002 -0.000855 -0.000007 -0.000003 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000198 -0.000030 0.000002 0.000002 0.000000 0.000000 4 C -0.000139 -0.000008 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.002000 0.000043 -0.000002 0.000003 0.000000 0.000000 7 C -0.021571 -0.000931 -0.000156 0.000114 0.000008 0.000000 8 C -0.114237 0.007718 -0.000855 0.000444 0.000165 0.000005 9 C 0.025704 -0.001356 0.000226 -0.000104 -0.000024 0.000000 10 H 0.002318 -0.000136 0.000029 -0.000036 -0.000008 0.000000 11 C 0.381793 -0.064710 -0.002946 0.005148 0.000033 -0.000016 12 O -0.097284 0.007255 -0.008205 -0.016419 0.001581 -0.000039 13 C 5.218400 0.531453 -0.052016 -0.011919 -0.001478 0.000270 14 C 0.531453 4.977857 0.371371 -0.041822 0.008393 -0.001283 15 C -0.052016 0.371371 5.076680 0.412037 -0.067705 -0.029149 16 C -0.011919 -0.041822 0.412037 5.008803 0.479193 -0.057584 17 C -0.001478 0.008393 -0.067705 0.479193 4.951489 0.485052 18 C 0.000270 -0.001283 -0.029149 -0.057584 0.485052 4.936482 19 C -0.000886 0.008338 -0.053856 -0.036627 -0.058142 0.483854 20 C 0.003036 -0.052772 0.430604 -0.035346 -0.039181 -0.055953 21 H 0.001371 -0.001128 -0.072201 0.006031 -0.001265 0.007096 22 H 0.000002 -0.000278 0.009074 -0.001701 0.006898 -0.053093 23 H -0.000001 0.000050 -0.001493 0.007651 -0.052989 0.438364 24 H -0.000034 -0.000092 0.008276 -0.050368 0.437155 -0.054218 25 H 0.001505 -0.006481 -0.052664 0.414733 -0.032336 0.005654 26 H -0.048007 0.434707 -0.061937 0.002071 -0.000382 -0.000006 27 H 0.382999 -0.029993 0.005270 0.000254 0.000062 -0.000005 28 H 0.013633 -0.000255 -0.000082 -0.000046 -0.000001 0.000001 29 H -0.000015 0.000001 0.000000 0.000000 0.000000 0.000000 30 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000004 -0.000003 0.000000 0.000000 0.000000 8 C -0.000005 -0.000110 0.000012 0.000000 0.000000 -0.000004 9 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 11 C 0.000008 0.000431 0.000022 -0.000001 0.000000 0.000055 12 O 0.000015 -0.000094 -0.000001 0.000000 0.000001 -0.000033 13 C -0.000886 0.003036 0.001371 0.000002 -0.000001 -0.000034 14 C 0.008338 -0.052772 -0.001128 -0.000278 0.000050 -0.000092 15 C -0.053856 0.430604 -0.072201 0.009074 -0.001493 0.008276 16 C -0.036627 -0.035346 0.006031 -0.001701 0.007651 -0.050368 17 C -0.058142 -0.039181 -0.001265 0.006898 -0.052989 0.437155 18 C 0.483854 -0.055953 0.007096 -0.053093 0.438364 -0.054218 19 C 4.915569 0.496743 -0.043954 0.438168 -0.052700 0.006613 20 C 0.496743 4.981416 0.436869 -0.053747 0.007680 -0.001168 21 H -0.043954 0.436869 0.575295 -0.009263 -0.000278 0.000063 22 H 0.438168 -0.053747 -0.009263 0.572575 -0.008085 -0.000273 23 H -0.052700 0.007680 -0.000278 -0.008085 0.567278 -0.008114 24 H 0.006613 -0.001168 0.000063 -0.000273 -0.008114 0.565684 25 H -0.001243 0.005238 -0.000150 0.000043 -0.000147 -0.007324 26 H 0.000891 -0.001680 0.003203 -0.000039 -0.000002 0.000024 27 H 0.000026 -0.000442 -0.000090 0.000000 0.000000 -0.000001 28 H 0.000000 -0.000009 0.000008 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000020 -0.000486 0.392422 2 O 0.000000 0.000000 0.000000 0.000006 -0.000035 -0.054513 3 C -0.000001 0.000001 -0.000182 -0.001650 0.010482 0.006397 4 C 0.000000 -0.000001 0.000010 0.009110 -0.054519 0.005867 5 O 0.000000 0.000000 0.000000 -0.000091 0.001353 -0.053785 6 C 0.000003 -0.000010 0.000665 -0.041794 0.425299 0.002578 7 C -0.000200 -0.000003 0.001036 0.426726 -0.045282 -0.000175 8 C 0.003634 -0.000778 0.013521 -0.063758 0.007721 -0.000037 9 C 0.000002 0.000064 -0.002700 0.006622 -0.003018 0.002896 10 H 0.000056 0.000004 -0.000197 -0.000099 0.000037 0.000009 11 C -0.009618 0.006161 -0.046032 -0.006044 0.000065 0.000004 12 O 0.028621 -0.000428 0.003323 0.000187 0.000003 0.000000 13 C 0.001505 -0.048007 0.382999 0.013633 -0.000015 0.000001 14 C -0.006481 0.434707 -0.029993 -0.000255 0.000001 0.000000 15 C -0.052664 -0.061937 0.005270 -0.000082 0.000000 0.000000 16 C 0.414733 0.002071 0.000254 -0.000046 0.000000 0.000000 17 C -0.032336 -0.000382 0.000062 -0.000001 0.000000 0.000000 18 C 0.005654 -0.000006 -0.000005 0.000001 0.000000 0.000000 19 C -0.001243 0.000891 0.000026 0.000000 0.000000 0.000000 20 C 0.005238 -0.001680 -0.000442 -0.000009 0.000000 0.000000 21 H -0.000150 0.003203 -0.000090 0.000008 0.000000 0.000000 22 H 0.000043 -0.000039 0.000000 0.000000 0.000000 0.000000 23 H -0.000147 -0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.007324 0.000024 -0.000001 0.000000 0.000000 0.000000 25 H 0.489918 -0.000246 -0.000082 -0.000010 0.000000 0.000000 26 H -0.000246 0.568856 -0.013738 0.000116 0.000000 0.000000 27 H -0.000082 -0.013738 0.547450 -0.004850 0.000003 0.000000 28 H -0.000010 0.000116 -0.004850 0.546162 -0.007896 -0.000004 29 H 0.000000 0.000000 0.000003 -0.007896 0.543750 0.000063 30 H 0.000000 0.000000 0.000000 -0.000004 0.000063 0.686498 31 H 0.000000 0.000000 0.000000 0.000001 -0.000035 -0.080956 31 1 C 0.405982 2 O -0.032983 3 C 0.001947 4 C 0.001182 5 O -0.031590 6 C -0.000967 7 C 0.000078 8 C -0.000002 9 C -0.000855 10 H -0.000007 11 C -0.000003 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000001 29 H -0.000035 30 H -0.080956 31 H 0.626756 Mulliken charges: 1 1 C 0.122226 2 O -0.256181 3 C 0.158123 4 C 0.163211 5 O -0.253466 6 C -0.189307 7 C -0.082205 8 C -0.026515 9 C -0.170743 10 H 0.153786 11 C 0.257331 12 O -0.347412 13 C -0.213096 14 C -0.145913 15 C 0.089697 16 C -0.084511 17 C -0.116519 18 C -0.105432 19 C -0.102814 20 C -0.121526 21 H 0.098363 22 H 0.099720 23 H 0.102785 24 H 0.103760 25 H 0.161093 26 H 0.111159 27 H 0.143693 28 H 0.124000 29 H 0.122508 30 H 0.092734 31 H 0.111452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326412 2 O -0.256181 3 C 0.158123 4 C 0.163211 5 O -0.253466 6 C -0.066799 7 C 0.041795 8 C -0.026515 9 C -0.016957 11 C 0.257331 12 O -0.347412 13 C -0.069402 14 C -0.034754 15 C 0.089697 16 C 0.076582 17 C -0.012760 18 C -0.002648 19 C -0.003094 20 C -0.023162 APT charges: 1 1 C 0.890359 2 O -0.831943 3 C 0.383282 4 C 0.601207 5 O -0.933465 6 C -0.138915 7 C -0.013714 8 C -0.390232 9 C -0.007880 10 H 0.118083 11 C 1.188962 12 O -0.774487 13 C -0.473207 14 C 0.343464 15 C -0.082651 16 C -0.087206 17 C -0.061089 18 C -0.036238 19 C -0.061555 20 C -0.012702 21 H 0.043942 22 H 0.031568 23 H 0.038404 24 H 0.037626 25 H 0.135919 26 H 0.006211 27 H 0.028408 28 H 0.072356 29 H 0.068080 30 H -0.054887 31 H -0.027701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.807771 2 O -0.831943 3 C 0.383282 4 C 0.601207 5 O -0.933465 6 C -0.070835 7 C 0.058642 8 C -0.390232 9 C 0.110203 11 C 1.188962 12 O -0.774487 13 C -0.444799 14 C 0.349676 15 C -0.082651 16 C 0.048712 17 C -0.023463 18 C 0.002166 19 C -0.029987 20 C 0.031241 Electronic spatial extent (au): = 7443.7679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3559 Y= 1.9509 Z= -1.3929 Tot= 2.7540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.4076 YY= -102.7199 ZZ= -111.8611 XY= 4.7423 XZ= -0.9120 YZ= 3.3132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.9219 YY= -1.3904 ZZ= -10.5316 XY= 4.7423 XZ= -0.9120 YZ= 3.3132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.6747 YYY= 5.1599 ZZZ= -2.3730 XYY= 6.8177 XXY= -31.1633 XXZ= -52.7338 XZZ= -21.3230 YZZ= -2.9321 YYZ= -4.5909 XYZ= -1.2253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7728.7240 YYYY= -867.0939 ZZZZ= -478.3864 XXXY= 211.3572 XXXZ= -123.0472 YYYX= -23.0726 YYYZ= -6.3753 ZZZX= 27.5302 ZZZY= -1.2955 XXYY= -1519.1662 XXZZ= -1512.7056 YYZZ= -229.4948 XXYZ= 57.2641 YYXZ= 12.3379 ZZXY= 22.1258 N-N= 1.259297299754D+03 E-N=-4.481067718464D+03 KE= 8.378110585933D+02 Exact polarizability: 293.638 -0.734 178.246 -11.084 -3.151 116.905 Approx polarizability: 301.477 -2.180 260.739 -13.594 -12.185 166.404 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 --- -11.6381 -3.3336 0.0005 0.0006 0.0008 4.4006 Low frequencies --- 15.0673 29.5539 39.7302 Diagonal vibrational polarizability: 72.3583283 8.6204535 106.8845711 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 -- 13.6589 29.4243 39.5054 Red. masses -- 6.2577 4.5614 4.8115 Frc consts -- 0.0007 0.0023 0.0044 IR Inten -- 0.4158 0.2418 1.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.15 -0.02 0.02 0.06 0.07 -0.11 -0.12 2 8 -0.07 0.01 0.09 -0.05 0.05 0.12 0.07 -0.08 -0.09 3 6 -0.06 0.01 0.02 -0.02 0.01 0.06 0.03 -0.02 -0.02 4 6 -0.09 0.01 0.05 0.04 -0.02 -0.07 -0.04 -0.01 0.05 5 8 -0.11 0.01 0.12 0.05 -0.01 -0.10 -0.03 -0.07 0.02 6 6 -0.09 0.00 0.00 0.08 -0.07 -0.16 -0.10 0.05 0.13 7 6 -0.06 0.00 -0.07 0.06 -0.07 -0.11 -0.09 0.09 0.13 8 6 -0.04 0.00 -0.10 0.00 -0.03 0.02 -0.02 0.08 0.06 9 6 -0.04 0.00 -0.05 -0.03 0.01 0.10 0.03 0.03 -0.01 10 1 -0.02 0.00 -0.07 -0.08 0.03 0.20 0.08 0.02 -0.05 11 6 -0.01 -0.01 -0.17 -0.01 -0.03 0.06 -0.01 0.11 0.05 12 8 0.00 -0.02 -0.23 -0.03 -0.02 0.14 -0.02 0.12 0.12 13 6 -0.02 -0.01 -0.16 -0.01 -0.02 0.03 0.02 0.10 -0.07 14 6 0.00 -0.02 -0.10 -0.01 -0.02 0.02 0.02 0.04 -0.10 15 6 0.06 -0.01 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.06 16 6 0.04 -0.01 -0.07 -0.09 0.00 -0.19 -0.10 -0.01 -0.14 17 6 0.11 0.00 0.02 -0.09 0.03 -0.22 -0.10 -0.05 -0.11 18 6 0.19 0.01 0.16 0.00 0.06 -0.06 0.01 -0.09 0.01 19 6 0.20 0.01 0.21 0.07 0.06 0.12 0.11 -0.09 0.10 20 6 0.13 0.00 0.11 0.07 0.03 0.15 0.11 -0.05 0.06 21 1 0.14 0.00 0.15 0.12 0.03 0.28 0.19 -0.05 0.11 22 1 0.26 0.03 0.31 0.14 0.08 0.24 0.19 -0.12 0.19 23 1 0.24 0.03 0.23 0.00 0.08 -0.08 0.00 -0.12 0.05 24 1 0.10 0.00 -0.01 -0.15 0.03 -0.36 -0.19 -0.05 -0.17 25 1 -0.02 -0.02 -0.17 -0.14 -0.03 -0.30 -0.17 0.01 -0.23 26 1 -0.02 -0.01 -0.09 -0.01 -0.02 0.04 0.05 0.05 -0.17 27 1 -0.03 0.00 -0.21 -0.01 -0.03 0.04 0.06 0.15 -0.12 28 1 -0.07 0.00 -0.11 0.10 -0.10 -0.17 -0.13 0.13 0.18 29 1 -0.11 0.01 0.02 0.13 -0.09 -0.27 -0.15 0.05 0.19 30 1 -0.18 0.02 0.16 -0.06 -0.08 0.11 0.19 -0.03 -0.16 31 1 -0.08 0.03 0.21 -0.02 0.13 0.08 0.04 -0.23 -0.20 4 5 6 A A A Frequencies -- 80.3095 90.0661 116.0875 Red. masses -- 2.6956 5.8050 5.8306 Frc consts -- 0.0102 0.0277 0.0463 IR Inten -- 8.0387 0.9581 3.5355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.22 -0.08 0.12 0.00 0.08 0.02 -0.07 2 8 0.08 -0.06 -0.12 -0.05 0.01 -0.12 -0.01 0.02 0.04 3 6 0.05 -0.03 -0.09 -0.03 -0.02 -0.04 0.04 -0.04 -0.08 4 6 0.01 -0.01 -0.03 0.02 0.02 0.02 0.01 0.01 0.06 5 8 0.01 -0.01 -0.01 0.03 0.09 -0.01 -0.07 0.09 0.33 6 6 0.00 0.00 0.00 0.05 -0.01 0.08 0.04 -0.02 -0.04 7 6 0.00 0.02 -0.02 0.03 -0.07 0.09 0.08 -0.08 -0.19 8 6 0.03 0.01 -0.06 -0.01 -0.10 0.06 0.08 -0.09 -0.21 9 6 0.05 -0.02 -0.11 -0.05 -0.08 -0.01 0.07 -0.08 -0.20 10 1 0.08 -0.03 -0.15 -0.09 -0.11 -0.04 0.08 -0.09 -0.21 11 6 0.01 0.03 0.00 -0.03 -0.10 0.11 0.03 -0.04 -0.04 12 8 0.01 0.04 0.05 -0.05 -0.08 0.26 0.00 -0.01 0.18 13 6 0.00 0.03 0.01 -0.02 -0.07 -0.04 -0.03 0.01 -0.04 14 6 0.01 0.02 0.03 -0.07 0.01 -0.20 -0.02 0.05 0.00 15 6 0.00 0.01 0.04 -0.04 0.04 -0.18 -0.02 0.05 0.03 16 6 -0.03 0.01 0.02 0.01 0.04 -0.09 -0.06 0.05 0.03 17 6 -0.06 -0.01 -0.01 0.12 0.04 0.07 -0.10 0.02 0.01 18 6 -0.05 -0.02 -0.02 0.16 0.04 0.13 -0.08 -0.01 0.01 19 6 -0.02 -0.02 0.01 0.07 0.04 0.00 -0.03 -0.01 0.03 20 6 0.01 -0.01 0.04 -0.03 0.04 -0.16 0.00 0.02 0.04 21 1 0.03 -0.01 0.05 -0.09 0.04 -0.25 0.04 0.02 0.05 22 1 -0.01 -0.03 0.01 0.09 0.04 0.02 -0.01 -0.04 0.03 23 1 -0.07 -0.03 -0.04 0.25 0.04 0.27 -0.11 -0.03 -0.01 24 1 -0.08 -0.01 -0.03 0.17 0.04 0.16 -0.14 0.02 0.00 25 1 -0.03 0.02 0.02 -0.01 0.04 -0.11 -0.06 0.07 0.05 26 1 0.02 0.02 0.04 -0.13 0.06 -0.30 -0.05 0.07 0.00 27 1 0.00 0.04 0.00 -0.02 -0.07 -0.03 -0.08 -0.01 -0.07 28 1 -0.02 0.04 0.02 0.06 -0.09 0.13 0.10 -0.09 -0.22 29 1 -0.03 0.01 0.04 0.09 0.02 0.12 0.02 0.01 0.04 30 1 -0.57 -0.01 0.29 -0.23 0.15 0.01 0.41 0.22 -0.19 31 1 0.08 0.20 0.59 -0.02 0.19 0.11 -0.05 -0.23 -0.33 7 8 9 A A A Frequencies -- 156.2026 182.2130 228.7823 Red. masses -- 5.9726 4.7977 6.1070 Frc consts -- 0.0859 0.0939 0.1883 IR Inten -- 2.7283 1.5010 1.6319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.02 0.07 -0.05 0.05 -0.02 0.10 -0.04 2 8 -0.04 0.00 -0.02 0.10 0.00 0.05 -0.01 -0.05 -0.17 3 6 -0.05 0.01 -0.04 0.07 0.03 -0.03 -0.01 -0.05 0.04 4 6 -0.09 0.01 -0.02 0.03 0.01 -0.02 0.04 -0.02 0.06 5 8 -0.10 0.00 0.03 0.00 -0.03 0.07 0.04 0.08 0.11 6 6 -0.09 0.01 -0.04 0.00 0.04 -0.07 0.08 -0.07 -0.04 7 6 -0.08 0.03 -0.06 0.02 0.08 -0.07 0.06 -0.11 -0.03 8 6 -0.04 0.04 -0.05 0.03 0.09 -0.06 -0.02 -0.06 0.12 9 6 -0.04 0.04 -0.04 0.08 0.06 -0.06 -0.04 -0.05 0.17 10 1 -0.04 0.05 -0.03 0.11 0.08 -0.05 -0.06 -0.05 0.20 11 6 -0.05 0.07 0.04 -0.02 0.06 0.03 0.02 0.10 0.01 12 8 -0.07 0.10 0.25 -0.04 0.04 -0.03 0.26 0.16 -0.08 13 6 0.02 0.03 -0.05 -0.02 0.00 0.19 -0.10 0.18 -0.10 14 6 0.08 -0.14 0.09 -0.05 -0.09 0.06 -0.08 0.00 -0.07 15 6 0.10 -0.15 0.10 -0.16 -0.11 -0.12 -0.10 -0.12 0.04 16 6 0.21 -0.15 0.05 -0.09 -0.11 -0.16 -0.02 -0.13 0.00 17 6 0.24 -0.03 -0.06 0.06 -0.03 -0.01 0.03 -0.04 -0.03 18 6 0.11 0.08 -0.15 0.12 0.04 0.15 -0.01 0.04 -0.01 19 6 0.00 0.08 -0.09 -0.05 0.04 0.05 -0.08 0.04 0.06 20 6 0.01 -0.05 0.05 -0.19 -0.04 -0.10 -0.12 -0.06 0.08 21 1 -0.08 -0.05 0.10 -0.28 -0.04 -0.12 -0.18 -0.06 0.13 22 1 -0.11 0.17 -0.15 -0.04 0.10 0.12 -0.11 0.11 0.09 23 1 0.10 0.16 -0.25 0.27 0.09 0.32 0.02 0.10 -0.03 24 1 0.34 -0.03 -0.11 0.16 -0.03 0.02 0.09 -0.04 -0.08 25 1 0.26 -0.23 0.05 -0.10 -0.17 -0.23 0.02 -0.21 -0.03 26 1 0.14 -0.17 0.11 0.08 -0.16 0.14 0.00 0.01 -0.24 27 1 0.09 0.12 -0.14 0.05 -0.03 0.33 -0.08 0.27 -0.28 28 1 -0.09 0.05 -0.07 0.00 0.10 -0.05 0.12 -0.17 -0.14 29 1 -0.11 0.01 -0.03 -0.03 0.02 -0.07 0.12 -0.10 -0.13 30 1 -0.01 0.00 -0.04 0.11 -0.04 0.04 -0.08 0.21 -0.09 31 1 -0.06 -0.08 -0.04 0.07 -0.11 0.04 0.00 0.08 -0.01 10 11 12 A A A Frequencies -- 237.4834 269.3010 318.5317 Red. masses -- 6.1022 5.2506 5.8812 Frc consts -- 0.2028 0.2244 0.3516 IR Inten -- 2.0633 2.9482 4.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.12 -0.04 0.05 -0.01 -0.01 -0.05 2 8 -0.10 0.12 0.26 0.18 -0.01 -0.02 0.01 -0.04 -0.09 3 6 0.02 -0.02 -0.03 0.08 0.08 0.07 -0.08 0.06 0.23 4 6 0.05 -0.02 -0.05 0.05 0.06 0.07 -0.08 0.07 0.24 5 8 0.10 -0.02 -0.20 0.08 -0.03 -0.01 0.04 -0.03 -0.16 6 6 -0.01 0.04 0.17 0.03 0.09 0.05 -0.06 0.05 0.19 7 6 -0.02 0.01 0.16 0.05 0.07 -0.03 0.05 -0.06 -0.17 8 6 0.05 -0.09 -0.11 0.02 0.06 -0.03 0.06 -0.06 -0.19 9 6 0.08 -0.12 -0.23 0.04 0.09 0.07 -0.03 0.02 0.09 10 1 0.09 -0.15 -0.32 0.07 0.10 0.08 -0.02 0.01 0.05 11 6 0.03 0.02 -0.06 -0.05 -0.09 -0.06 0.06 -0.02 -0.17 12 8 0.14 0.07 0.05 -0.18 -0.13 0.02 0.06 0.03 0.09 13 6 -0.07 0.08 -0.11 -0.09 -0.08 -0.21 0.03 0.00 -0.08 14 6 -0.06 0.00 -0.05 -0.11 -0.03 -0.17 0.08 -0.02 0.17 15 6 -0.07 -0.08 0.03 -0.04 -0.07 0.06 0.00 0.01 0.00 16 6 -0.02 -0.08 0.00 0.01 -0.07 0.08 -0.06 0.02 -0.07 17 6 0.01 -0.02 -0.02 0.01 0.00 0.02 -0.04 0.00 -0.01 18 6 -0.01 0.04 0.00 -0.07 0.07 -0.04 0.03 0.00 0.09 19 6 -0.06 0.03 0.04 -0.07 0.07 0.04 -0.03 0.00 -0.02 20 6 -0.09 -0.03 0.06 -0.06 0.00 0.11 -0.05 0.01 -0.07 21 1 -0.13 -0.03 0.09 -0.11 0.00 0.17 -0.07 0.02 -0.10 22 1 -0.08 0.08 0.07 -0.10 0.11 0.03 -0.03 -0.01 -0.03 23 1 0.01 0.08 -0.01 -0.10 0.11 -0.14 0.10 0.00 0.20 24 1 0.06 -0.02 -0.05 0.07 0.00 -0.03 -0.05 0.00 0.00 25 1 0.01 -0.13 -0.01 0.01 -0.10 0.07 -0.08 0.02 -0.08 26 1 -0.02 0.00 -0.12 -0.21 0.06 -0.39 0.15 -0.12 0.46 27 1 -0.08 0.12 -0.20 -0.17 -0.03 -0.44 0.00 -0.08 0.04 28 1 -0.07 0.07 0.36 0.07 0.05 -0.11 0.11 -0.13 -0.38 29 1 -0.04 0.09 0.32 0.01 0.08 0.03 -0.06 0.04 0.17 30 1 0.11 -0.16 0.09 0.05 -0.06 0.06 -0.13 -0.06 -0.02 31 1 -0.04 0.15 -0.07 0.16 -0.05 0.12 0.02 0.06 0.03 13 14 15 A A A Frequencies -- 373.0866 403.1455 418.9404 Red. masses -- 5.5310 5.7052 3.0003 Frc consts -- 0.4536 0.5463 0.3103 IR Inten -- 1.1045 0.1490 0.2102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 0.00 0.09 -0.04 0.00 0.02 -0.01 2 8 0.06 0.03 -0.02 -0.09 -0.06 -0.01 -0.02 -0.01 0.00 3 6 -0.05 0.16 0.04 -0.03 -0.12 0.18 0.00 -0.03 0.01 4 6 -0.16 0.13 0.06 0.07 -0.07 0.22 0.02 -0.03 0.01 5 8 -0.15 -0.04 -0.08 0.17 0.02 -0.04 0.03 0.01 0.01 6 6 -0.04 0.05 0.02 0.00 -0.05 0.02 -0.01 -0.01 0.01 7 6 0.02 -0.03 -0.09 0.02 0.03 -0.09 0.00 0.02 -0.01 8 6 0.08 -0.02 -0.05 -0.03 0.04 -0.10 -0.01 0.02 -0.01 9 6 -0.02 0.08 -0.07 0.07 -0.09 -0.08 0.01 0.00 0.01 10 1 -0.12 0.01 -0.16 0.29 -0.07 -0.22 0.04 0.02 0.03 11 6 0.08 -0.07 0.14 -0.11 0.11 0.04 -0.01 0.01 -0.01 12 8 0.22 -0.05 0.01 -0.17 0.08 -0.06 -0.04 0.01 0.00 13 6 -0.01 -0.03 0.24 -0.06 0.05 0.20 0.00 0.00 0.00 14 6 -0.10 0.05 -0.16 -0.10 0.02 -0.08 0.00 0.00 0.01 15 6 -0.06 -0.01 -0.06 -0.05 0.01 -0.08 0.01 -0.01 0.02 16 6 0.07 -0.02 0.08 0.07 0.01 0.02 0.12 0.00 0.18 17 6 0.02 -0.01 -0.02 0.10 0.00 0.05 -0.10 0.00 -0.18 18 6 -0.03 -0.01 -0.10 0.00 -0.03 -0.13 0.01 0.00 0.00 19 6 0.06 -0.02 0.08 0.06 -0.03 0.00 0.11 0.00 0.16 20 6 0.01 -0.03 0.03 0.09 -0.03 0.06 -0.11 0.00 -0.18 21 1 0.04 -0.03 0.06 0.19 -0.03 0.16 -0.27 0.00 -0.41 22 1 0.11 0.00 0.18 0.07 -0.02 0.04 0.22 0.01 0.34 23 1 -0.10 -0.01 -0.21 -0.09 -0.04 -0.26 0.02 0.00 0.01 24 1 0.02 -0.01 -0.02 0.13 0.00 0.15 -0.24 -0.01 -0.40 25 1 0.16 -0.05 0.18 0.09 -0.01 0.04 0.24 0.00 0.36 26 1 -0.16 0.14 -0.48 -0.07 0.03 -0.15 -0.01 0.01 0.00 27 1 -0.03 -0.02 0.19 0.03 0.05 0.32 0.00 0.01 -0.02 28 1 0.01 -0.03 -0.18 0.04 0.01 -0.14 -0.01 0.02 -0.01 29 1 0.08 0.08 -0.02 -0.13 -0.15 -0.13 -0.05 -0.02 0.01 30 1 -0.04 -0.15 0.02 -0.04 0.10 -0.04 0.00 0.03 -0.01 31 1 0.00 -0.16 0.05 -0.02 0.21 -0.06 -0.01 0.04 -0.01 16 17 18 A A A Frequencies -- 434.5209 467.6256 490.3224 Red. masses -- 3.0398 5.0198 3.0297 Frc consts -- 0.3382 0.6467 0.4292 IR Inten -- 4.6491 18.1337 5.7628 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.11 0.06 -0.06 0.00 0.00 0.00 2 8 0.03 -0.01 -0.02 -0.16 -0.05 -0.01 -0.01 0.01 0.01 3 6 -0.05 0.08 0.16 -0.04 -0.11 0.02 0.01 -0.01 -0.03 4 6 -0.06 0.07 0.14 -0.01 -0.12 0.03 0.00 0.00 0.02 5 8 -0.02 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 -0.02 6 6 0.06 -0.05 -0.18 -0.04 -0.09 0.01 -0.02 0.01 0.07 7 6 -0.02 0.01 0.11 0.02 0.12 -0.03 0.02 -0.03 -0.07 8 6 -0.02 0.01 0.10 0.12 0.13 -0.02 0.01 -0.01 -0.01 9 6 0.04 -0.05 -0.17 0.07 0.12 -0.01 0.01 0.00 -0.01 10 1 0.13 -0.18 -0.56 0.22 0.17 0.02 -0.01 0.01 0.03 11 6 0.00 -0.01 0.03 0.16 -0.02 0.05 -0.02 0.00 0.11 12 8 0.00 -0.02 0.00 0.01 -0.08 0.00 -0.04 -0.04 -0.05 13 6 0.02 0.00 -0.07 0.22 -0.06 0.04 -0.05 0.05 0.08 14 6 0.04 -0.01 0.02 0.15 0.03 -0.14 -0.05 0.10 0.01 15 6 0.04 -0.01 0.05 0.04 -0.08 0.02 0.09 0.02 0.23 16 6 -0.02 0.00 -0.01 -0.09 -0.08 0.02 0.01 0.01 -0.05 17 6 -0.03 0.00 -0.03 -0.06 -0.01 0.02 -0.01 0.00 -0.11 18 6 0.01 0.01 0.05 -0.07 0.10 0.09 0.15 -0.04 0.08 19 6 -0.02 0.01 -0.02 -0.07 0.09 0.00 -0.04 -0.05 -0.11 20 6 -0.02 0.01 -0.02 -0.05 0.02 0.04 0.00 -0.04 -0.01 21 1 -0.07 0.01 -0.07 -0.16 0.02 0.10 -0.06 -0.04 -0.21 22 1 -0.04 0.01 -0.06 -0.09 0.08 -0.04 -0.19 0.00 -0.29 23 1 0.05 0.01 0.10 -0.04 0.11 0.12 0.21 -0.04 0.18 24 1 -0.06 0.00 -0.08 0.03 -0.01 -0.05 -0.16 0.00 -0.26 25 1 -0.05 0.00 -0.04 -0.13 -0.06 -0.01 -0.08 -0.05 -0.24 26 1 0.01 0.01 0.00 0.10 0.12 -0.45 -0.19 0.24 -0.38 27 1 0.00 0.03 -0.15 0.17 0.01 -0.15 -0.14 0.17 -0.27 28 1 -0.03 0.02 0.14 -0.11 0.23 -0.08 0.03 -0.05 -0.15 29 1 0.21 -0.16 -0.55 -0.19 -0.14 0.00 -0.03 0.03 0.13 30 1 0.00 -0.02 0.00 -0.10 0.08 -0.07 0.00 -0.01 0.00 31 1 0.02 -0.03 0.01 -0.14 0.10 -0.10 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 528.1511 573.8708 599.6740 Red. masses -- 5.0964 6.2332 5.6584 Frc consts -- 0.8376 1.2094 1.1989 IR Inten -- 17.2092 7.5463 3.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.03 -0.07 -0.05 -0.02 -0.09 -0.11 -0.01 2 8 -0.05 -0.05 -0.02 -0.04 -0.02 -0.02 -0.11 -0.08 0.05 3 6 -0.03 -0.05 0.08 -0.05 0.03 0.03 -0.07 -0.05 -0.14 4 6 0.05 -0.09 -0.02 -0.02 0.00 -0.05 0.00 0.03 0.07 5 8 0.05 0.01 0.04 -0.09 -0.02 0.01 -0.04 -0.07 -0.01 6 6 -0.04 -0.02 -0.10 0.14 -0.09 0.01 0.20 -0.01 0.16 7 6 -0.05 0.22 0.06 0.12 -0.01 0.13 0.31 0.08 -0.08 8 6 0.03 0.13 -0.07 0.12 -0.03 -0.03 0.00 0.12 0.18 9 6 0.04 0.14 0.03 -0.01 0.07 0.01 -0.03 0.14 -0.14 10 1 0.22 0.20 0.04 -0.07 0.05 0.01 0.05 0.15 -0.19 11 6 0.02 -0.13 -0.06 0.13 -0.02 -0.12 -0.07 0.02 0.09 12 8 0.20 -0.06 0.09 -0.17 -0.09 0.00 0.01 0.02 -0.03 13 6 -0.18 -0.10 -0.04 0.05 0.17 -0.03 -0.09 0.01 -0.11 14 6 -0.17 -0.01 0.09 0.04 0.33 0.09 -0.04 -0.12 0.07 15 6 -0.05 0.08 0.05 -0.19 0.01 0.01 0.01 0.03 -0.05 16 6 0.06 0.07 -0.06 -0.01 -0.02 -0.01 0.03 0.04 -0.03 17 6 0.05 0.01 -0.03 0.11 0.07 -0.01 0.01 -0.03 0.02 18 6 0.09 -0.09 -0.04 0.10 -0.04 -0.15 -0.03 -0.02 -0.01 19 6 -0.01 -0.09 -0.01 0.01 -0.07 0.05 0.00 -0.01 0.03 20 6 0.01 -0.02 0.01 -0.10 -0.18 0.03 0.01 0.07 -0.03 21 1 0.10 -0.02 -0.07 0.01 -0.18 0.08 0.05 0.07 -0.02 22 1 -0.04 -0.05 -0.03 0.00 0.12 0.23 0.05 -0.06 0.06 23 1 0.09 -0.08 -0.04 0.09 -0.04 -0.16 -0.03 0.00 -0.03 24 1 -0.06 0.01 0.03 0.15 0.07 0.12 0.00 -0.03 0.08 25 1 0.09 0.02 -0.08 0.13 -0.21 0.01 0.02 0.09 0.01 26 1 -0.26 0.01 0.18 0.19 0.25 0.17 -0.04 -0.14 0.18 27 1 -0.31 -0.17 -0.05 -0.15 -0.02 0.11 -0.04 0.08 -0.18 28 1 -0.18 0.34 0.14 0.06 0.06 0.23 0.39 -0.02 -0.37 29 1 -0.20 -0.10 -0.17 0.24 -0.05 0.03 0.25 -0.02 0.10 30 1 -0.02 0.08 -0.04 -0.06 -0.04 -0.02 -0.06 -0.11 -0.01 31 1 -0.04 0.08 -0.05 -0.07 -0.08 -0.02 -0.11 -0.08 -0.04 22 23 24 A A A Frequencies -- 619.2941 635.6470 691.1873 Red. masses -- 4.5412 6.4614 3.2681 Frc consts -- 1.0262 1.5382 0.9199 IR Inten -- 1.8941 3.1246 23.2744 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.00 0.00 -0.02 0.00 -0.01 0.04 -0.02 2 8 0.02 0.08 0.04 -0.01 -0.03 0.01 0.05 0.04 -0.02 3 6 0.11 -0.05 -0.12 -0.02 -0.01 -0.01 0.03 0.04 0.09 4 6 -0.05 -0.01 0.10 0.02 0.01 0.01 -0.05 -0.06 -0.05 5 8 0.03 0.04 -0.05 0.02 -0.02 0.01 -0.07 0.05 -0.03 6 6 -0.18 0.01 0.02 0.02 0.03 0.00 0.00 -0.15 0.03 7 6 -0.12 -0.06 -0.16 0.03 0.04 -0.01 0.00 -0.05 0.03 8 6 -0.04 0.08 0.24 -0.04 0.02 0.00 0.12 -0.03 -0.09 9 6 0.10 -0.05 -0.04 -0.03 0.02 -0.02 0.08 0.04 0.02 10 1 0.16 -0.07 -0.14 -0.01 0.02 -0.02 0.06 0.07 0.11 11 6 0.06 -0.06 0.08 -0.05 -0.01 0.01 0.00 0.03 0.13 12 8 0.03 -0.10 0.00 0.06 0.02 0.01 -0.05 -0.02 -0.05 13 6 0.02 0.01 -0.09 -0.04 -0.04 0.00 -0.09 0.07 -0.01 14 6 0.05 0.08 0.12 -0.03 -0.07 0.01 -0.01 -0.14 0.12 15 6 -0.10 0.02 -0.03 -0.05 -0.11 0.04 0.03 -0.01 -0.01 16 6 -0.03 0.02 -0.03 -0.25 -0.04 0.16 -0.04 0.01 -0.05 17 6 0.05 0.05 0.03 -0.10 0.34 0.05 0.01 0.01 0.07 18 6 0.01 -0.02 -0.09 0.06 0.11 -0.02 -0.06 0.01 -0.05 19 6 0.02 -0.03 0.05 0.28 0.07 -0.20 0.09 0.02 0.02 20 6 -0.06 -0.06 -0.02 0.10 -0.28 -0.05 0.01 0.04 -0.09 21 1 0.04 -0.06 0.06 -0.03 -0.28 0.03 0.02 0.04 -0.06 22 1 0.08 0.04 0.22 0.21 0.20 -0.18 0.19 -0.04 0.12 23 1 0.01 -0.03 -0.08 -0.12 -0.26 0.11 -0.09 -0.04 -0.04 24 1 0.12 0.05 0.20 0.02 0.33 -0.06 0.10 0.01 0.18 25 1 0.07 -0.05 0.04 -0.19 -0.17 0.12 -0.05 0.06 -0.02 26 1 0.06 0.07 0.13 -0.02 -0.08 0.05 -0.09 -0.03 -0.19 27 1 -0.13 0.00 -0.24 -0.01 -0.04 0.03 -0.12 0.34 -0.61 28 1 -0.09 -0.12 -0.55 0.06 0.01 -0.02 -0.18 0.12 0.17 29 1 -0.22 -0.06 -0.11 0.01 0.02 -0.01 -0.02 -0.09 0.17 30 1 0.04 0.05 0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 31 1 0.04 0.07 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 711.1007 728.4387 749.7255 Red. masses -- 4.3589 1.5872 7.4353 Frc consts -- 1.2986 0.4962 2.4624 IR Inten -- 3.8763 56.6249 5.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.00 -0.24 -0.10 -0.11 2 8 -0.05 -0.10 0.00 0.00 0.02 0.00 -0.14 0.34 -0.13 3 6 -0.10 0.01 0.05 0.02 -0.01 -0.03 0.16 0.03 0.01 4 6 0.11 0.06 -0.05 -0.02 0.00 0.02 0.08 0.03 0.06 5 8 0.12 -0.08 0.07 -0.02 0.01 -0.01 0.00 -0.32 0.11 6 6 0.00 0.23 -0.07 0.00 -0.03 0.01 0.02 0.15 -0.05 7 6 -0.02 0.07 -0.04 0.00 -0.01 0.01 0.01 0.03 0.03 8 6 -0.09 -0.04 -0.08 0.00 0.01 0.02 0.06 -0.01 -0.01 9 6 -0.13 -0.05 -0.04 0.02 0.00 0.01 0.18 -0.15 0.12 10 1 -0.18 -0.06 -0.01 0.03 0.01 0.01 0.31 -0.10 0.13 11 6 -0.03 -0.05 0.12 0.00 0.01 -0.05 0.03 0.02 -0.02 12 8 0.05 -0.06 -0.02 0.00 0.03 0.01 -0.03 0.01 0.00 13 6 0.06 0.03 0.01 0.00 -0.03 0.01 -0.03 -0.01 0.01 14 6 0.11 0.05 0.09 -0.02 0.01 -0.04 -0.03 -0.06 0.02 15 6 0.03 0.00 0.05 0.05 0.00 0.08 0.00 0.00 0.00 16 6 -0.06 -0.01 -0.10 -0.04 0.00 -0.04 0.00 0.01 0.00 17 6 0.06 -0.01 0.09 0.06 0.01 0.09 -0.01 0.01 0.00 18 6 -0.07 0.00 -0.09 -0.02 0.00 -0.03 0.00 0.00 0.00 19 6 0.04 0.00 0.10 0.06 0.00 0.10 0.01 0.00 -0.01 20 6 -0.06 0.01 -0.09 -0.02 0.00 -0.03 0.01 0.01 -0.01 21 1 -0.09 0.01 -0.13 -0.29 0.00 -0.44 0.03 0.01 0.01 22 1 0.12 -0.01 0.21 -0.15 0.01 -0.22 0.03 -0.01 0.01 23 1 -0.10 0.02 -0.16 -0.30 -0.01 -0.46 0.01 -0.02 0.03 24 1 0.15 -0.01 0.21 -0.13 0.00 -0.19 0.00 0.01 0.03 25 1 -0.07 -0.01 -0.13 -0.24 -0.02 -0.36 0.01 0.02 0.02 26 1 0.02 0.17 -0.27 -0.02 -0.02 0.08 -0.07 -0.02 -0.07 27 1 0.00 0.22 -0.46 0.02 -0.10 0.17 -0.06 0.04 -0.13 28 1 0.06 0.01 0.15 0.01 -0.02 -0.04 0.10 -0.05 -0.02 29 1 -0.07 0.26 0.05 0.03 -0.04 -0.04 0.12 0.14 -0.17 30 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.43 -0.17 -0.09 31 1 -0.01 0.06 -0.02 0.00 -0.01 0.00 -0.21 -0.10 -0.01 28 29 30 A A A Frequencies -- 761.3833 779.1323 799.1871 Red. masses -- 4.0343 4.0925 2.4213 Frc consts -- 1.3779 1.4637 0.9112 IR Inten -- 0.4942 1.1410 6.8169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.02 0.02 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.06 0.10 0.28 0.00 -0.01 0.00 0.00 -0.01 -0.03 4 6 0.08 -0.10 -0.28 -0.01 0.00 0.00 -0.01 0.03 0.07 5 8 -0.03 -0.02 0.05 -0.03 0.02 -0.02 0.02 -0.01 0.00 6 6 -0.04 0.02 0.09 0.03 -0.04 0.02 0.00 0.01 -0.06 7 6 0.04 -0.05 -0.14 0.02 -0.02 0.01 -0.01 0.00 -0.03 8 6 -0.03 0.05 0.14 -0.02 0.00 -0.01 0.03 -0.02 -0.06 9 6 0.06 -0.03 -0.08 0.00 -0.02 0.01 -0.01 0.01 0.00 10 1 0.19 -0.13 -0.44 0.01 -0.02 0.02 -0.09 0.06 0.19 11 6 -0.01 0.00 0.03 -0.03 0.08 -0.05 -0.02 -0.01 0.16 12 8 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.04 -0.04 13 6 0.01 -0.02 -0.05 0.13 -0.22 0.02 0.03 0.05 -0.08 14 6 0.00 0.00 -0.03 0.05 -0.13 -0.05 0.05 -0.06 0.00 15 6 -0.02 0.01 -0.01 -0.02 0.04 0.09 -0.09 0.01 -0.12 16 6 0.01 0.02 0.02 0.00 0.16 -0.05 0.04 0.07 0.05 17 6 0.00 0.03 0.00 0.01 0.18 -0.01 0.00 0.08 0.00 18 6 0.03 -0.01 0.01 0.08 -0.08 -0.11 0.09 -0.03 0.05 19 6 -0.02 -0.02 0.02 -0.13 -0.10 0.08 -0.06 -0.04 0.04 20 6 -0.01 -0.02 0.03 -0.12 -0.07 0.03 0.00 -0.03 0.09 21 1 -0.05 -0.02 -0.06 0.03 -0.08 0.06 -0.05 -0.03 -0.06 22 1 -0.13 0.02 -0.11 -0.08 0.09 0.36 -0.34 0.05 -0.31 23 1 -0.05 -0.01 -0.12 0.22 -0.08 0.11 -0.17 -0.04 -0.34 24 1 -0.11 0.03 -0.12 -0.06 0.20 0.34 -0.33 0.08 -0.30 25 1 -0.02 0.00 -0.05 0.09 0.08 0.01 0.00 0.05 -0.03 26 1 0.04 -0.07 0.17 -0.17 0.03 -0.39 0.16 -0.14 0.13 27 1 0.06 -0.10 0.17 0.20 -0.01 -0.33 0.15 0.09 -0.03 28 1 0.01 -0.01 -0.05 0.04 -0.03 0.03 -0.11 0.12 0.31 29 1 -0.17 0.15 0.51 0.06 -0.02 0.03 -0.07 0.07 0.15 30 1 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 31 1 -0.02 0.00 -0.01 0.01 -0.03 0.01 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 826.1648 845.8171 862.3289 Red. masses -- 1.7674 5.3257 1.8261 Frc consts -- 0.7108 2.2448 0.8001 IR Inten -- 83.3563 32.7628 7.6120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 0.02 0.01 -0.01 0.01 0.00 2 8 -0.01 -0.05 0.01 0.04 0.20 -0.06 0.01 -0.01 0.00 3 6 -0.01 0.00 0.01 -0.09 0.12 -0.05 0.01 -0.01 0.03 4 6 0.02 0.00 -0.08 0.03 -0.10 0.01 0.01 -0.02 -0.06 5 8 -0.01 0.02 0.01 0.20 -0.17 0.12 -0.03 0.01 0.00 6 6 -0.02 0.06 0.05 -0.04 -0.22 0.11 -0.04 0.05 0.08 7 6 -0.03 0.00 0.07 -0.06 -0.06 0.04 -0.01 0.04 0.06 8 6 0.02 -0.01 0.01 -0.02 -0.01 -0.03 0.02 -0.02 -0.08 9 6 0.00 -0.01 0.01 -0.20 0.20 -0.13 0.03 -0.02 -0.01 10 1 0.02 -0.04 -0.09 -0.50 0.12 -0.14 0.00 0.05 0.19 11 6 0.07 0.01 -0.09 -0.03 -0.01 -0.01 -0.04 -0.02 0.12 12 8 -0.02 0.00 0.02 0.01 0.01 0.00 0.01 -0.04 -0.02 13 6 0.00 0.01 0.08 0.03 0.00 0.02 0.00 0.06 -0.07 14 6 0.01 -0.05 0.06 0.03 0.01 0.00 0.01 -0.02 -0.07 15 6 -0.06 0.00 -0.09 -0.01 0.00 -0.01 0.04 -0.01 0.05 16 6 0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.02 -0.01 17 6 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 0.04 -0.01 18 6 0.03 -0.01 0.05 0.01 0.00 0.00 0.00 -0.01 -0.03 19 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.02 20 6 0.02 0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.01 21 1 0.02 0.01 0.01 0.00 -0.01 0.01 -0.06 -0.01 -0.07 22 1 -0.13 0.00 -0.21 -0.04 0.01 -0.02 0.01 0.02 0.11 23 1 -0.15 -0.02 -0.21 -0.02 0.00 -0.04 0.10 -0.01 0.13 24 1 -0.16 0.01 -0.20 -0.03 0.01 -0.02 0.04 0.04 0.14 25 1 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 0.02 -0.02 26 1 -0.03 0.04 -0.26 0.03 0.02 -0.05 0.13 -0.14 0.25 27 1 -0.11 0.18 -0.40 0.04 0.04 -0.05 0.16 -0.03 0.33 28 1 0.13 -0.19 -0.45 -0.11 -0.05 -0.29 0.13 -0.12 -0.36 29 1 0.17 -0.07 -0.41 -0.07 -0.40 -0.26 0.15 -0.18 -0.60 30 1 0.02 0.02 0.00 -0.04 0.01 0.01 0.01 0.01 0.00 31 1 -0.01 0.02 -0.02 0.09 0.10 0.06 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 884.7502 888.1949 927.7984 Red. masses -- 3.2352 1.4316 2.1605 Frc consts -- 1.4921 0.6654 1.0957 IR Inten -- 33.1287 2.5900 11.4225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 2 8 -0.07 -0.09 0.01 -0.02 -0.03 0.00 -0.03 -0.06 0.00 3 6 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.04 0.04 4 6 -0.01 0.05 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 5 8 0.09 -0.03 0.03 0.02 -0.01 0.01 0.03 -0.01 0.02 6 6 -0.03 0.06 -0.06 -0.01 0.02 -0.01 -0.01 0.04 0.03 7 6 -0.09 -0.14 0.00 -0.03 -0.04 0.00 -0.05 -0.10 -0.01 8 6 0.12 0.00 0.08 0.04 0.00 0.02 0.06 0.01 0.04 9 6 0.01 0.11 -0.02 0.01 0.03 -0.01 0.08 0.03 -0.13 10 1 -0.09 0.02 -0.15 -0.03 0.01 -0.02 -0.20 0.28 0.71 11 6 0.15 0.03 -0.06 0.04 0.01 -0.01 -0.01 0.05 0.04 12 8 -0.05 -0.04 0.01 -0.01 -0.01 0.00 -0.01 0.07 -0.02 13 6 -0.05 0.11 0.03 -0.02 0.04 0.00 0.01 -0.14 -0.05 14 6 -0.07 -0.14 -0.07 -0.02 -0.04 -0.03 -0.02 0.07 0.03 15 6 0.04 -0.02 0.05 0.02 -0.01 0.03 -0.03 0.02 0.00 16 6 -0.01 0.05 -0.03 0.03 0.02 0.04 -0.01 -0.04 0.00 17 6 -0.04 0.06 -0.04 0.04 0.02 0.07 0.00 -0.05 -0.01 18 6 -0.01 -0.02 -0.05 0.00 -0.01 0.00 0.00 0.01 0.01 19 6 0.00 -0.02 0.04 -0.04 -0.01 -0.05 0.03 0.02 -0.01 20 6 0.03 0.01 0.05 -0.05 0.00 -0.07 0.00 0.00 -0.01 21 1 -0.24 0.02 -0.38 0.27 0.00 0.43 0.03 0.00 0.04 22 1 -0.10 0.00 -0.11 0.26 -0.01 0.42 0.01 0.00 -0.07 23 1 0.14 -0.05 0.22 -0.02 -0.02 -0.02 -0.03 0.03 -0.06 24 1 0.18 0.07 0.42 -0.30 0.02 -0.40 0.06 -0.06 -0.04 25 1 0.10 0.06 0.13 -0.24 0.01 -0.36 0.03 -0.05 0.06 26 1 0.08 -0.23 0.08 0.02 -0.07 0.03 -0.18 0.12 0.08 27 1 0.00 0.07 0.18 0.02 0.00 0.11 -0.09 -0.19 -0.06 28 1 -0.15 -0.07 0.07 -0.04 -0.02 0.01 -0.12 -0.03 0.15 29 1 0.10 0.20 0.17 0.04 0.05 0.02 0.25 0.04 -0.18 30 1 -0.03 0.06 -0.03 -0.01 0.02 -0.01 -0.04 0.04 -0.03 31 1 -0.05 0.13 -0.06 -0.01 0.04 -0.02 -0.04 0.08 -0.04 37 38 39 A A A Frequencies -- 949.2547 972.9036 978.6557 Red. masses -- 2.0256 1.4198 1.4398 Frc consts -- 1.0754 0.7918 0.8125 IR Inten -- 9.7169 1.3406 6.7366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 8 0.03 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 5 8 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.02 -0.03 0.03 0.10 0.00 0.00 0.00 7 6 0.05 0.09 -0.01 0.05 -0.02 -0.12 0.00 0.00 0.00 8 6 -0.05 0.03 0.07 -0.02 0.01 0.03 0.00 0.00 -0.01 9 6 0.00 -0.11 -0.13 -0.02 -0.02 0.02 0.00 0.00 0.01 10 1 -0.37 0.13 0.77 -0.02 -0.05 -0.06 0.02 -0.01 -0.03 11 6 0.05 -0.03 -0.10 0.03 -0.01 -0.04 -0.01 0.01 0.01 12 8 0.00 -0.05 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 13 6 -0.01 0.09 0.05 -0.01 0.03 0.02 0.01 -0.03 0.00 14 6 0.00 -0.06 -0.02 0.00 -0.02 0.01 0.01 0.02 0.02 15 6 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.05 0.01 -0.06 16 6 0.01 0.02 0.00 0.00 0.01 0.00 0.04 -0.01 0.06 17 6 0.00 0.03 0.00 0.00 0.01 0.00 0.02 -0.01 0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.01 -0.07 19 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 20 6 0.01 0.01 0.01 0.00 0.00 0.00 0.06 -0.01 0.09 21 1 -0.04 0.01 -0.06 -0.01 0.00 -0.02 -0.31 0.00 -0.50 22 1 0.01 -0.01 0.04 0.01 -0.01 0.01 0.14 0.00 0.20 23 1 0.04 -0.03 0.08 0.01 -0.01 0.03 0.29 0.02 0.45 24 1 -0.04 0.03 0.02 -0.01 0.01 0.00 -0.11 -0.02 -0.20 25 1 -0.03 0.03 -0.06 -0.01 0.01 -0.02 -0.24 -0.02 -0.36 26 1 0.10 -0.08 -0.10 0.01 0.00 -0.09 0.00 0.02 0.06 27 1 -0.01 0.12 -0.01 -0.01 0.03 0.00 -0.04 0.01 -0.16 28 1 0.06 0.07 -0.06 -0.21 0.28 0.67 0.00 -0.01 -0.02 29 1 -0.24 -0.03 0.13 0.13 -0.20 -0.56 0.02 0.01 0.01 30 1 0.01 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 0.00 31 1 0.03 -0.05 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1023.5964 1026.6494 1027.8232 Red. masses -- 5.5020 1.3612 7.7064 Frc consts -- 3.3965 0.8453 4.7966 IR Inten -- 1.8309 2.2951 40.9122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.01 0.00 -0.11 0.49 -0.18 2 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.24 -0.10 0.15 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 5 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.16 -0.30 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 7 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.01 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 9 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.08 -0.02 10 1 0.10 0.07 0.04 0.01 0.01 0.00 0.08 0.10 -0.04 11 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.05 -0.04 -0.04 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 13 6 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.04 0.01 14 6 0.01 -0.01 0.02 0.00 0.00 -0.01 0.03 0.00 0.02 15 6 -0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.01 -0.01 16 6 0.27 0.21 -0.16 -0.03 0.01 -0.07 -0.03 -0.03 0.02 17 6 -0.02 -0.08 0.01 0.02 0.00 0.02 0.01 0.03 0.00 18 6 -0.24 0.16 0.14 0.03 0.01 0.07 0.02 -0.02 -0.03 19 6 0.07 0.06 -0.02 -0.06 0.00 -0.10 -0.01 -0.01 0.02 20 6 -0.04 -0.37 0.01 0.04 -0.02 0.06 0.01 0.05 0.00 21 1 -0.10 -0.38 0.13 -0.22 -0.01 -0.33 0.03 0.05 -0.01 22 1 -0.06 0.13 -0.11 0.35 0.00 0.54 -0.05 -0.03 -0.05 23 1 -0.21 0.15 0.22 -0.24 0.01 -0.35 0.07 -0.02 0.05 24 1 -0.10 -0.06 0.10 -0.07 -0.01 -0.10 -0.01 0.03 -0.04 25 1 0.20 0.29 -0.23 0.26 0.02 0.36 -0.04 -0.04 0.00 26 1 0.04 0.02 -0.17 0.02 -0.03 0.06 0.03 0.04 -0.17 27 1 0.06 0.01 0.10 0.00 0.03 -0.04 0.05 0.04 0.06 28 1 0.01 -0.04 0.02 0.00 0.00 0.01 0.14 -0.13 0.16 29 1 0.08 0.03 0.02 0.01 0.00 0.00 0.17 0.12 0.04 30 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.10 -0.02 31 1 -0.01 0.04 -0.02 0.00 0.01 0.00 -0.11 0.47 -0.19 43 44 45 A A A Frequencies -- 1040.2449 1044.2238 1049.0664 Red. masses -- 2.0629 1.4046 1.3168 Frc consts -- 1.3152 0.9024 0.8538 IR Inten -- 23.5000 5.8881 4.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 2 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 -0.01 0.02 0.02 0.00 0.01 0.00 0.00 0.00 7 6 -0.07 -0.08 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 8 6 -0.11 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 9 6 0.07 0.09 -0.03 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.52 0.33 0.18 0.21 0.12 0.07 -0.01 0.00 0.00 11 6 -0.12 -0.08 -0.07 -0.05 -0.03 -0.03 0.00 0.00 0.00 12 8 0.04 -0.04 0.02 0.02 -0.02 0.01 0.00 0.00 0.00 13 6 -0.01 0.08 0.01 0.02 -0.01 0.09 -0.01 0.01 -0.04 14 6 0.06 -0.01 0.04 -0.01 0.04 -0.09 0.02 -0.02 0.06 15 6 0.02 -0.02 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 16 6 -0.03 -0.01 -0.01 0.03 0.00 0.04 0.05 -0.01 0.07 17 6 0.02 0.04 0.02 -0.03 0.01 -0.05 -0.05 0.01 -0.08 18 6 0.00 -0.01 -0.02 0.01 0.01 0.03 0.03 0.00 0.05 19 6 -0.03 -0.02 0.02 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 20 6 0.01 0.03 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 21 1 0.01 0.03 -0.07 0.03 -0.01 0.06 -0.04 0.01 -0.10 22 1 -0.04 -0.04 -0.01 0.02 -0.02 0.05 0.13 -0.03 0.19 23 1 0.06 0.00 0.08 -0.10 0.01 -0.15 -0.21 -0.01 -0.31 24 1 -0.07 0.04 -0.15 0.17 0.02 0.24 0.30 0.02 0.44 25 1 0.07 -0.03 0.11 -0.15 -0.01 -0.23 -0.29 -0.03 -0.44 26 1 0.06 0.11 -0.43 0.22 -0.19 0.53 -0.10 0.12 -0.33 27 1 0.13 0.04 0.26 -0.04 0.25 -0.49 0.02 -0.11 0.25 28 1 -0.01 -0.14 0.07 -0.04 -0.01 0.06 0.02 -0.02 -0.02 29 1 0.31 0.09 0.07 0.15 0.04 0.01 -0.01 0.00 0.01 30 1 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1070.6278 1101.2135 1122.1458 Red. masses -- 2.1847 4.4348 1.5616 Frc consts -- 1.4754 3.1686 1.1585 IR Inten -- 8.6568 162.1694 9.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.32 0.15 0.21 -0.01 -0.01 -0.01 2 8 0.00 0.00 0.00 -0.16 0.06 -0.13 0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.07 -0.10 0.02 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.09 0.04 -0.04 0.01 -0.01 0.01 5 8 0.00 0.00 0.00 -0.09 -0.16 -0.03 0.00 0.01 0.00 6 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.03 -0.01 0.02 0.00 -0.01 0.00 8 6 0.02 0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 -0.01 9 6 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 10 1 -0.08 -0.05 -0.03 0.42 0.15 0.13 0.03 0.03 0.00 11 6 0.01 0.01 0.01 0.05 0.02 0.02 0.01 0.00 0.01 12 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 14 6 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 15 6 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.05 -0.03 0.03 16 6 0.03 -0.06 -0.03 0.01 0.00 0.00 0.09 -0.02 -0.06 17 6 0.06 0.17 -0.03 0.00 0.00 0.00 -0.01 0.07 0.01 18 6 -0.12 0.09 0.08 -0.01 0.00 0.00 -0.03 -0.07 0.02 19 6 -0.09 -0.14 0.06 0.01 0.00 -0.01 0.07 0.02 -0.05 20 6 0.06 0.00 -0.04 0.00 0.01 0.00 -0.05 0.10 0.04 21 1 0.35 -0.01 -0.20 -0.01 0.01 0.01 -0.37 0.11 0.23 22 1 0.05 -0.50 -0.07 0.02 -0.02 -0.01 0.19 -0.22 -0.13 23 1 -0.13 0.09 0.11 -0.02 -0.03 0.01 -0.24 -0.49 0.17 24 1 0.38 0.17 -0.30 -0.01 0.00 0.01 -0.22 0.08 0.13 25 1 0.20 -0.33 -0.05 0.02 -0.04 -0.02 0.28 -0.38 -0.16 26 1 -0.03 0.02 0.04 -0.03 -0.01 0.02 0.04 0.00 0.01 27 1 -0.08 -0.05 -0.01 -0.04 -0.05 0.02 0.00 -0.02 -0.01 28 1 -0.01 0.02 -0.02 0.00 0.02 -0.03 0.04 -0.04 0.02 29 1 -0.04 -0.01 -0.01 0.35 0.16 0.07 -0.03 -0.01 -0.01 30 1 0.00 0.00 0.00 0.48 0.18 0.17 -0.02 -0.02 0.00 31 1 0.00 0.01 0.00 0.22 0.00 0.01 0.00 -0.02 0.01 49 50 51 A A A Frequencies -- 1136.8561 1158.0895 1173.6475 Red. masses -- 1.7483 1.5472 2.3000 Frc consts -- 1.3313 1.2226 1.8666 IR Inten -- 83.6631 21.0057 27.8091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.12 -0.03 -0.15 -0.07 0.00 0.00 2 8 0.02 0.05 -0.01 -0.02 0.01 0.04 0.09 0.06 0.00 3 6 -0.05 -0.08 0.01 -0.02 -0.04 0.01 -0.09 -0.11 0.01 4 6 0.08 -0.04 0.04 -0.01 0.01 -0.01 0.12 -0.05 0.05 5 8 -0.04 0.03 -0.02 -0.04 0.02 0.04 -0.02 0.03 -0.02 6 6 -0.05 0.08 -0.04 0.00 0.00 0.00 0.08 0.02 0.02 7 6 0.03 -0.08 0.03 0.00 0.00 0.00 -0.11 0.01 -0.03 8 6 0.00 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.03 9 6 -0.03 0.10 -0.04 -0.02 -0.01 0.00 -0.08 -0.01 -0.02 10 1 0.23 0.21 0.01 0.09 0.03 0.01 0.03 0.03 0.00 11 6 0.06 0.03 0.02 0.03 0.01 0.01 0.13 0.05 0.05 12 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 13 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 14 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 15 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.07 -0.01 -0.04 0.02 0.00 -0.01 0.05 0.00 -0.03 22 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 23 1 0.02 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 24 1 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.03 -0.01 -0.02 25 1 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 26 1 -0.05 -0.01 0.04 -0.02 -0.01 0.01 -0.05 -0.02 0.03 27 1 -0.03 -0.02 -0.04 -0.03 -0.03 0.01 -0.16 -0.15 0.06 28 1 0.41 -0.40 0.29 -0.04 0.03 -0.03 -0.37 0.22 -0.22 29 1 -0.54 -0.11 -0.14 0.12 0.04 0.02 0.58 0.21 0.12 30 1 0.02 -0.08 0.03 -0.58 -0.23 -0.01 0.11 -0.09 0.03 31 1 0.07 -0.24 0.10 0.46 0.32 0.47 -0.03 -0.41 0.03 52 53 54 A A A Frequencies -- 1183.4872 1209.5544 1218.1435 Red. masses -- 1.1461 2.1221 1.1616 Frc consts -- 0.9458 1.8292 1.0156 IR Inten -- 0.3898 1.4807 17.7082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 -0.07 -0.01 0.02 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.03 0.07 0.03 0.01 0.01 0.00 15 6 0.01 0.00 -0.01 0.21 -0.10 -0.14 0.02 -0.02 -0.01 16 6 0.00 -0.02 0.00 0.02 -0.02 -0.02 0.03 -0.05 -0.02 17 6 -0.04 0.01 0.03 -0.02 0.08 0.01 -0.04 0.02 0.03 18 6 0.03 0.06 -0.02 0.02 -0.01 -0.01 -0.01 0.01 0.00 19 6 0.02 -0.05 -0.01 -0.06 -0.03 0.04 -0.03 0.04 0.02 20 6 -0.02 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.00 -0.03 21 1 -0.18 -0.01 0.11 -0.44 -0.03 0.28 0.40 -0.01 -0.26 22 1 0.20 -0.43 -0.13 -0.14 0.12 0.09 -0.20 0.41 0.14 23 1 0.29 0.58 -0.19 -0.04 -0.12 0.03 0.00 0.02 0.00 24 1 -0.40 0.01 0.25 -0.05 0.09 0.02 -0.45 0.02 0.30 25 1 0.06 -0.12 -0.03 -0.11 0.31 0.10 0.20 -0.39 -0.11 26 1 -0.03 0.01 0.00 0.00 0.09 0.01 0.05 -0.01 0.00 27 1 -0.01 0.00 0.01 -0.58 -0.29 -0.01 -0.14 -0.08 -0.01 28 1 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 29 1 0.01 0.01 0.00 -0.06 -0.01 -0.02 -0.02 -0.02 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.01 31 1 0.00 -0.01 0.00 0.02 -0.03 0.02 -0.01 0.04 -0.02 55 56 57 A A A Frequencies -- 1227.1543 1249.6933 1276.8641 Red. masses -- 1.6119 1.3402 1.4910 Frc consts -- 1.4301 1.2332 1.4322 IR Inten -- 53.4417 6.4270 27.8590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.02 0.01 -0.02 0.02 0.00 0.00 2 8 0.04 -0.01 -0.01 0.01 -0.02 0.05 -0.02 -0.01 -0.01 3 6 -0.02 0.06 -0.03 0.00 0.05 -0.01 0.03 0.02 0.00 4 6 -0.04 0.06 -0.02 -0.06 0.04 -0.03 0.02 -0.02 0.01 5 8 0.04 0.01 0.03 0.06 -0.03 -0.01 -0.02 0.00 0.00 6 6 0.01 -0.05 0.02 -0.01 -0.03 0.01 0.02 0.00 0.01 7 6 0.01 0.01 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 8 6 -0.09 -0.01 -0.03 -0.05 0.00 -0.02 -0.02 0.00 -0.01 9 6 -0.03 -0.05 0.01 -0.02 -0.04 0.00 0.03 0.02 0.00 10 1 0.53 0.17 0.13 0.28 0.09 0.07 -0.18 -0.06 -0.04 11 6 0.12 0.04 0.04 0.06 0.02 0.02 -0.02 0.00 0.02 12 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 14 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.01 -0.02 15 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.08 -0.08 0.07 16 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 0.01 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.02 21 1 -0.03 0.00 0.02 0.01 0.00 -0.01 0.15 0.03 -0.09 22 1 0.03 -0.06 -0.02 0.01 -0.02 -0.01 0.12 -0.21 -0.09 23 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.05 0.09 -0.04 24 1 0.06 -0.01 -0.04 0.01 0.00 0.00 -0.06 -0.01 0.05 25 1 -0.03 0.07 0.02 -0.01 0.02 0.01 -0.06 0.16 0.03 26 1 -0.02 -0.03 0.03 0.02 -0.02 0.00 0.62 -0.17 -0.21 27 1 -0.19 -0.14 0.01 -0.12 -0.08 0.00 -0.47 -0.28 -0.02 28 1 0.04 -0.01 0.01 0.06 -0.02 0.03 0.06 -0.07 0.05 29 1 -0.12 -0.11 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 30 1 0.13 -0.34 0.13 -0.21 0.67 -0.28 0.00 -0.02 0.02 31 1 -0.21 0.50 -0.26 0.12 -0.47 0.19 0.01 0.03 0.00 58 59 60 A A A Frequencies -- 1294.4727 1297.1430 1348.1315 Red. masses -- 1.5376 5.5186 2.9570 Frc consts -- 1.5180 5.4709 3.1664 IR Inten -- 34.6992 577.9185 2.0209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.10 0.04 0.02 0.00 0.00 0.00 2 8 0.00 0.01 -0.01 -0.13 -0.08 -0.01 0.00 0.00 0.00 3 6 0.06 -0.02 0.03 0.06 0.25 -0.07 0.00 -0.01 0.00 4 6 -0.06 -0.05 0.00 0.18 -0.08 0.08 0.00 0.00 0.00 5 8 0.02 0.01 0.00 -0.14 -0.04 -0.03 0.00 0.00 0.00 6 6 -0.03 -0.04 0.00 0.24 -0.02 0.08 -0.01 0.00 0.00 7 6 -0.02 0.02 -0.01 -0.19 0.06 -0.08 0.01 -0.01 0.01 8 6 -0.09 0.11 -0.06 -0.20 -0.12 -0.02 0.01 0.00 0.00 9 6 0.02 0.01 0.00 0.15 0.07 0.02 0.00 0.00 0.00 10 1 -0.37 -0.14 -0.07 -0.27 -0.09 -0.04 -0.01 0.00 0.00 11 6 0.07 0.02 0.02 0.12 0.03 0.03 -0.02 -0.01 0.00 12 8 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 14 6 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.03 -0.04 -0.02 15 6 0.01 0.01 -0.01 0.02 0.06 -0.02 0.02 0.18 0.00 16 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.07 -0.12 -0.04 17 6 -0.01 0.00 0.01 -0.03 -0.01 0.02 -0.13 -0.02 0.09 18 6 0.00 0.01 0.00 0.01 0.02 -0.01 0.08 0.14 -0.05 19 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.08 -0.12 -0.05 20 6 -0.01 0.00 0.00 -0.02 -0.01 0.02 -0.17 0.02 0.10 21 1 -0.02 -0.01 0.02 -0.07 -0.01 0.04 0.30 0.02 -0.20 22 1 -0.02 0.03 0.01 -0.04 0.08 0.03 0.01 0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.11 -0.24 0.07 24 1 0.02 0.00 -0.01 0.09 -0.01 -0.06 0.20 -0.03 -0.15 25 1 0.00 -0.01 0.00 0.03 -0.09 -0.03 -0.06 0.14 0.04 26 1 -0.13 0.02 0.06 -0.33 0.06 0.12 0.53 -0.19 -0.21 27 1 -0.02 0.00 -0.02 0.07 0.03 0.02 -0.35 -0.19 -0.01 28 1 0.50 -0.43 0.31 -0.06 -0.07 0.00 -0.01 0.02 -0.01 29 1 0.43 0.14 0.08 -0.47 -0.30 -0.03 0.00 0.01 0.00 30 1 0.00 0.02 -0.01 -0.09 0.08 0.00 0.00 -0.01 0.00 31 1 -0.04 0.09 -0.04 0.12 -0.01 0.07 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1370.7686 1411.0972 1453.5853 Red. masses -- 1.2968 5.5396 1.6294 Frc consts -- 1.4357 6.4989 2.0284 IR Inten -- 8.5312 28.3148 5.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.01 0.04 -0.02 2 8 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.01 -0.01 0.00 3 6 0.00 0.01 0.00 0.11 -0.04 0.04 -0.05 0.04 -0.03 4 6 0.00 0.00 0.00 0.19 0.30 -0.04 -0.02 0.00 0.00 5 8 0.00 0.00 0.00 -0.06 -0.03 -0.01 0.03 0.00 0.01 6 6 0.01 0.00 0.00 0.04 -0.11 0.05 0.01 -0.02 0.01 7 6 -0.01 0.00 0.00 -0.02 -0.23 0.07 -0.04 0.04 -0.02 8 6 0.00 0.00 0.00 -0.03 0.38 -0.12 0.02 0.00 0.01 9 6 0.00 0.00 0.00 -0.08 -0.08 0.00 0.01 -0.03 0.01 10 1 0.01 0.00 0.00 -0.17 -0.12 -0.02 0.08 -0.01 0.03 11 6 0.01 0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 0.01 12 8 0.00 -0.01 0.00 0.03 -0.04 0.01 -0.01 0.00 0.00 13 6 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.08 -0.09 -0.02 14 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.08 0.08 0.05 15 6 -0.01 -0.10 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 16 6 0.04 -0.05 -0.03 0.00 0.00 0.00 0.02 -0.02 -0.02 17 6 0.03 0.02 -0.02 0.00 0.00 0.00 -0.02 0.03 0.02 18 6 0.02 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.04 -0.01 20 6 -0.04 0.01 0.03 0.00 0.00 0.00 0.02 0.02 -0.01 21 1 0.37 0.00 -0.24 0.00 0.00 0.00 -0.09 0.03 0.06 22 1 0.13 -0.27 -0.09 0.00 0.01 0.00 -0.08 0.16 0.06 23 1 -0.13 -0.25 0.09 0.00 0.00 0.00 0.05 0.11 -0.03 24 1 -0.32 0.03 0.20 0.00 0.00 0.00 0.04 0.03 -0.03 25 1 -0.24 0.52 0.15 -0.01 0.02 0.00 -0.03 0.10 0.02 26 1 -0.21 0.08 0.09 0.06 -0.01 -0.01 0.56 -0.10 -0.21 27 1 0.20 0.10 0.01 0.08 0.04 0.02 0.50 0.23 0.02 28 1 0.01 -0.01 0.00 -0.28 -0.04 -0.08 0.14 -0.12 0.08 29 1 0.00 -0.01 0.00 -0.46 -0.34 -0.04 0.03 -0.02 0.02 30 1 0.00 0.00 0.00 -0.03 -0.18 0.08 0.08 -0.24 0.10 31 1 0.00 0.00 0.00 -0.01 -0.27 -0.01 0.08 -0.23 0.11 64 65 66 A A A Frequencies -- 1458.2259 1496.5441 1502.5290 Red. masses -- 1.4066 2.5246 3.2569 Frc consts -- 1.7623 3.3314 4.3321 IR Inten -- 2.8443 39.9326 242.1205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 -0.04 0.00 -0.01 0.00 0.01 0.02 0.00 2 8 -0.04 -0.03 -0.01 0.03 0.01 0.00 -0.05 -0.03 -0.01 3 6 0.00 0.05 -0.02 -0.10 -0.01 -0.03 0.20 0.03 0.05 4 6 -0.04 0.02 -0.02 -0.01 0.01 -0.01 0.05 -0.04 0.02 5 8 0.06 0.01 0.02 0.01 -0.01 0.00 -0.02 0.02 -0.01 6 6 -0.03 -0.02 0.00 0.07 -0.01 0.02 -0.15 0.01 -0.05 7 6 0.02 0.02 0.00 -0.09 0.03 -0.03 0.17 -0.04 0.07 8 6 0.00 -0.02 0.01 0.08 0.05 0.01 -0.16 -0.09 -0.02 9 6 0.03 0.00 0.01 0.02 -0.05 0.02 -0.05 0.08 -0.04 10 1 0.01 -0.02 0.01 0.05 -0.05 0.03 -0.05 0.11 -0.04 11 6 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.10 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 13 6 0.03 0.04 0.01 -0.05 -0.01 0.00 -0.05 -0.05 -0.01 14 6 0.04 -0.03 -0.02 0.02 -0.02 0.00 -0.04 0.02 0.03 15 6 -0.01 0.02 0.00 0.07 0.14 -0.04 0.05 0.07 -0.02 16 6 -0.01 0.01 0.01 -0.09 0.01 0.06 -0.05 -0.01 0.03 17 6 0.01 -0.01 -0.01 0.09 -0.08 -0.06 0.05 -0.04 -0.04 18 6 0.01 0.01 0.00 0.05 0.09 -0.03 0.03 0.06 -0.02 19 6 -0.01 0.02 0.00 -0.10 0.07 0.06 -0.06 0.02 0.04 20 6 -0.01 -0.01 0.01 0.03 -0.09 -0.02 0.03 -0.05 -0.02 21 1 0.04 -0.01 -0.03 -0.12 -0.11 0.08 -0.12 -0.05 0.08 22 1 0.03 -0.07 -0.02 0.10 -0.39 -0.07 0.03 -0.17 -0.02 23 1 -0.02 -0.05 0.01 -0.23 -0.48 0.15 -0.13 -0.26 0.09 24 1 -0.02 -0.01 0.01 -0.27 -0.09 0.18 -0.18 -0.04 0.12 25 1 0.01 -0.05 -0.01 0.04 -0.29 -0.03 -0.01 -0.11 0.00 26 1 -0.22 0.04 0.08 0.22 -0.07 -0.09 0.33 -0.08 -0.13 27 1 -0.21 -0.09 -0.01 0.00 0.03 0.00 0.25 0.11 0.01 28 1 0.06 -0.02 0.03 0.15 -0.18 0.11 -0.26 0.34 -0.21 29 1 0.06 0.01 0.01 -0.07 -0.07 0.00 0.20 0.15 0.01 30 1 0.16 -0.59 0.24 0.04 0.08 -0.04 -0.13 -0.13 0.07 31 1 0.16 -0.56 0.23 0.01 0.08 0.03 -0.05 -0.14 -0.10 67 68 69 A A A Frequencies -- 1542.1228 1545.7869 1562.5695 Red. masses -- 2.6019 2.4122 1.3194 Frc consts -- 3.6457 3.3960 1.8981 IR Inten -- 199.4111 13.4149 43.4772 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.02 0.03 0.01 0.01 -0.07 -0.03 -0.03 2 8 -0.02 -0.03 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.00 3 6 0.02 0.14 -0.04 0.00 0.07 -0.02 0.03 0.07 -0.01 4 6 0.15 -0.05 0.06 0.08 -0.03 0.03 0.07 -0.02 0.03 5 8 -0.05 0.01 -0.02 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 6 6 -0.11 -0.06 -0.01 -0.05 -0.03 -0.01 -0.05 -0.02 -0.01 7 6 -0.02 0.04 -0.02 -0.02 0.02 -0.01 0.01 0.00 0.00 8 6 0.12 0.03 0.03 0.07 0.02 0.02 0.02 0.02 0.00 9 6 -0.12 -0.07 -0.01 -0.06 -0.04 -0.01 -0.05 -0.02 -0.01 10 1 0.31 0.09 0.07 0.16 0.04 0.03 0.10 0.04 0.02 11 6 -0.03 -0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 0.00 12 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.00 0.01 0.04 0.02 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.00 0.02 -0.04 -0.02 0.00 0.00 0.00 15 6 0.05 -0.05 -0.03 -0.10 0.08 0.06 0.00 0.00 0.00 16 6 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 17 6 -0.07 -0.01 0.04 0.11 0.02 -0.07 0.00 0.00 0.00 18 6 0.03 -0.04 -0.02 -0.06 0.06 0.04 0.00 0.00 0.00 19 6 -0.01 0.08 0.01 0.03 -0.14 -0.02 0.00 0.00 0.00 20 6 -0.05 -0.02 0.04 0.09 0.04 -0.05 0.00 0.00 0.00 21 1 0.21 -0.03 -0.14 -0.34 0.06 0.22 0.00 0.00 0.00 22 1 0.12 -0.18 -0.08 -0.20 0.32 0.14 0.00 0.01 0.00 23 1 0.07 0.00 -0.04 -0.10 0.02 0.07 0.00 0.00 0.00 24 1 0.21 -0.02 -0.14 -0.34 0.04 0.22 -0.01 0.00 0.00 25 1 0.12 -0.17 -0.08 -0.21 0.31 0.13 0.00 0.01 0.00 26 1 -0.05 0.03 0.03 -0.02 -0.03 0.00 -0.01 0.00 0.00 27 1 0.00 0.02 0.00 -0.13 -0.07 -0.01 -0.01 0.00 0.00 28 1 0.21 -0.15 0.12 0.12 -0.09 0.07 0.04 -0.02 0.02 29 1 0.30 0.09 0.06 0.15 0.04 0.03 0.11 0.04 0.02 30 1 -0.40 -0.02 0.06 -0.23 -0.02 0.04 0.66 0.15 -0.14 31 1 -0.15 -0.12 -0.34 -0.09 -0.08 -0.19 0.26 0.30 0.55 70 71 72 A A A Frequencies -- 1651.0752 1679.2695 1685.8744 Red. masses -- 5.8211 5.8915 7.9279 Frc consts -- 9.3495 9.7886 13.2758 IR Inten -- 12.2248 2.6094 33.6794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.28 -0.09 -0.05 4 6 0.00 0.00 0.00 0.02 0.03 0.00 0.28 0.36 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 6 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.29 -0.24 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.10 -0.02 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.09 -0.17 0.03 9 6 0.00 0.00 0.00 0.03 0.01 0.01 0.31 0.10 0.06 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.28 -0.15 -0.04 11 6 -0.02 -0.04 0.00 0.01 -0.04 0.01 0.03 -0.08 0.01 12 8 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.06 -0.01 13 6 0.11 0.03 -0.02 0.02 0.00 0.00 0.01 0.01 0.00 14 6 -0.09 0.02 0.03 -0.05 0.02 0.02 0.00 -0.01 0.00 15 6 -0.10 -0.26 0.06 0.15 -0.13 -0.09 -0.01 0.02 0.01 16 6 0.01 0.20 -0.01 -0.18 0.23 0.11 0.02 -0.03 -0.01 17 6 -0.16 -0.14 0.10 0.23 -0.08 -0.15 -0.02 0.01 0.01 18 6 0.17 0.32 -0.11 -0.10 0.08 0.06 0.01 -0.02 0.00 19 6 -0.06 -0.19 0.04 0.18 -0.22 -0.12 -0.02 0.03 0.01 20 6 0.17 0.09 -0.11 -0.25 0.09 0.16 0.03 -0.01 -0.02 21 1 -0.24 0.10 0.16 0.31 0.09 -0.20 -0.03 -0.01 0.02 22 1 -0.19 0.02 0.12 -0.08 0.34 0.06 0.01 -0.04 -0.01 23 1 -0.20 -0.44 0.14 -0.12 0.08 0.08 0.02 0.00 -0.01 24 1 0.16 -0.17 -0.10 -0.25 -0.08 0.17 0.02 0.01 -0.01 25 1 0.21 -0.16 -0.13 0.11 -0.38 -0.06 -0.03 0.06 0.01 26 1 -0.10 0.01 0.03 0.01 0.01 -0.02 0.00 -0.01 0.00 27 1 -0.02 -0.05 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.01 28 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.17 0.01 0.06 29 1 0.00 0.00 0.00 0.03 0.00 0.01 0.37 -0.02 0.12 30 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 0.21 -0.09 31 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.13 -0.04 73 74 75 A A A Frequencies -- 1701.6680 1705.2710 1781.9180 Red. masses -- 8.2063 7.9975 11.4275 Frc consts -- 14.0007 13.7023 21.3784 IR Inten -- 7.4329 184.8719 166.8260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.36 -0.23 0.18 0.04 -0.01 0.02 -0.03 -0.01 0.00 4 6 -0.01 0.29 -0.09 -0.01 0.01 -0.01 0.05 0.04 0.00 5 8 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.09 -0.14 0.07 0.02 0.00 0.01 -0.06 -0.03 -0.01 7 6 -0.22 0.25 -0.15 -0.04 0.02 -0.02 0.04 0.01 0.01 8 6 0.10 -0.26 0.11 0.03 -0.01 0.01 -0.01 -0.09 0.01 9 6 -0.24 0.10 -0.10 -0.04 0.00 -0.01 0.04 0.04 0.00 10 1 0.10 0.28 -0.06 0.04 0.03 0.00 -0.07 0.00 -0.04 11 6 0.01 0.02 0.00 -0.06 -0.16 0.02 -0.22 0.70 -0.11 12 8 -0.01 0.01 0.00 -0.01 0.08 -0.02 0.14 -0.46 0.08 13 6 -0.05 -0.02 0.01 0.49 0.13 -0.06 0.13 -0.03 -0.02 14 6 0.05 0.00 -0.01 -0.51 -0.03 0.15 -0.15 0.02 0.05 15 6 -0.01 -0.01 0.01 0.12 0.07 -0.06 0.04 -0.02 -0.02 16 6 0.00 0.01 0.00 -0.01 -0.07 0.00 -0.01 0.03 0.00 17 6 0.00 -0.01 0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 18 6 0.00 0.01 0.00 -0.02 -0.08 0.01 0.00 0.01 0.00 19 6 0.00 -0.01 0.00 -0.03 0.09 0.02 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 -0.06 0.00 -0.01 0.00 0.01 21 1 0.00 0.01 0.00 0.02 -0.06 -0.01 0.01 0.00 0.00 22 1 -0.01 0.01 0.00 0.06 -0.08 -0.04 0.00 -0.01 0.00 23 1 -0.01 -0.01 0.00 0.05 0.05 -0.03 -0.01 -0.01 0.00 24 1 0.00 -0.01 0.00 -0.03 0.04 0.02 0.01 -0.01 -0.01 25 1 0.01 -0.01 0.00 -0.04 0.03 0.05 0.06 -0.10 -0.01 26 1 -0.02 0.03 0.02 0.27 -0.26 -0.25 0.13 -0.07 -0.12 27 1 0.01 0.02 0.00 -0.18 -0.27 -0.15 -0.16 -0.21 -0.03 28 1 0.34 -0.21 0.18 0.04 -0.04 0.02 0.01 0.04 -0.02 29 1 0.01 -0.20 0.07 -0.02 -0.02 0.00 0.06 0.01 0.02 30 1 0.09 -0.06 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 31 1 -0.01 -0.03 0.06 0.00 -0.01 0.00 0.00 0.01 -0.01 76 77 78 A A A Frequencies -- 3072.1228 3137.9705 3158.9439 Red. masses -- 1.0636 1.0853 1.1073 Frc consts -- 5.9145 6.2965 6.5105 IR Inten -- 108.4712 6.2646 27.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.06 0.00 0.00 0.00 -0.07 0.01 0.07 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 -0.07 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.33 0.86 0.20 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.15 -0.25 -0.12 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.05 -0.36 -0.86 0.00 0.00 0.00 -0.03 -0.13 -0.30 31 1 -0.30 -0.01 0.19 0.00 0.00 0.00 0.81 0.05 -0.47 79 80 81 A A A Frequencies -- 3171.7863 3174.8543 3189.2498 Red. masses -- 1.0905 1.0895 1.0889 Frc consts -- 6.4639 6.4705 6.5256 IR Inten -- 1.1886 7.8182 2.0636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.06 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 14 6 -0.01 -0.02 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 -0.08 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 19 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 20 6 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 21 1 0.00 -0.27 0.00 0.01 0.93 0.00 0.00 -0.11 0.00 22 1 0.04 0.03 -0.03 -0.15 -0.10 0.09 -0.07 -0.04 0.04 23 1 -0.01 0.01 0.01 0.05 -0.03 -0.03 0.28 -0.20 -0.18 24 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.90 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.03 26 1 0.10 0.26 0.06 0.05 0.14 0.03 0.00 -0.01 0.00 27 1 -0.43 0.72 0.35 -0.11 0.19 0.09 0.00 0.00 0.00 28 1 -0.07 -0.08 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3205.3901 3207.7460 3223.0369 Red. masses -- 1.0892 1.0917 1.0976 Frc consts -- 6.5936 6.6182 6.7178 IR Inten -- 2.2416 8.9827 14.9192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 0.03 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 -0.05 0.03 0.03 -0.04 0.03 0.02 19 6 0.00 0.00 0.00 0.04 0.02 -0.02 -0.05 -0.04 0.03 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 22 1 0.00 0.00 0.00 -0.43 -0.29 0.28 0.56 0.38 -0.36 23 1 0.00 0.00 0.00 0.51 -0.35 -0.33 0.43 -0.30 -0.28 24 1 0.00 0.01 0.00 0.00 -0.37 0.01 0.00 -0.16 0.00 25 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 26 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.05 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.62 0.69 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 29 1 0.09 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3224.7724 3232.7807 3270.7650 Red. masses -- 1.0954 1.0929 1.0925 Frc consts -- 6.7114 6.7295 6.8860 IR Inten -- 0.6307 6.6981 25.0980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.07 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.03 -0.08 0.03 0.00 0.00 0.00 10 1 0.02 -0.06 0.02 -0.28 0.88 -0.36 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 -0.06 -0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.49 -0.49 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.23 -0.25 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 29 1 0.26 -0.83 0.34 0.02 -0.06 0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 252.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1538.82662******************** X 1.00000 0.00101 -0.00169 Y -0.00098 0.99981 0.01954 Z 0.00171 -0.01954 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05629 0.00699 0.00667 Rotational constants (GHZ): 1.17280 0.14573 0.13890 Zero-point vibrational energy 638557.1 (Joules/Mol) 152.61882 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.65 42.33 56.84 115.55 129.58 (Kelvin) 167.02 224.74 262.16 329.17 341.69 387.46 458.30 536.79 580.04 602.76 625.18 672.81 705.46 759.89 825.67 862.80 891.02 914.55 994.46 1023.11 1048.06 1078.69 1095.46 1121.00 1149.85 1188.67 1216.94 1240.70 1272.96 1277.91 1334.89 1365.76 1399.79 1408.07 1472.73 1477.12 1478.81 1496.68 1502.40 1509.37 1540.39 1584.40 1614.52 1635.68 1666.23 1688.61 1702.77 1740.28 1752.63 1765.60 1798.03 1837.12 1862.46 1866.30 1939.66 1972.23 2030.25 2091.38 2098.06 2153.19 2161.80 2218.77 2224.04 2248.19 2375.53 2416.09 2425.59 2448.32 2453.50 2563.78 4420.09 4514.83 4545.01 4563.49 4567.90 4588.61 4611.84 4615.23 4637.23 4639.72 4651.24 4705.90 Zero-point correction= 0.243214 (Hartree/Particle) Thermal correction to Energy= 0.258224 Thermal correction to Enthalpy= 0.259168 Thermal correction to Gibbs Free Energy= 0.197874 Sum of electronic and zero-point Energies= -842.280679 Sum of electronic and thermal Energies= -842.265669 Sum of electronic and thermal Enthalpies= -842.264725 Sum of electronic and thermal Free Energies= -842.326019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.038 57.954 129.004 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.474 Rotational 0.889 2.981 33.870 Vibrational 160.260 51.992 52.660 Vibration 1 0.593 1.986 7.392 Vibration 2 0.593 1.984 5.868 Vibration 3 0.594 1.981 5.284 Vibration 4 0.600 1.963 3.883 Vibration 5 0.602 1.956 3.659 Vibration 6 0.608 1.936 3.164 Vibration 7 0.620 1.896 2.595 Vibration 8 0.630 1.864 2.306 Vibration 9 0.651 1.797 1.888 Vibration 10 0.656 1.783 1.822 Vibration 11 0.674 1.730 1.601 Vibration 12 0.705 1.638 1.318 Vibration 13 0.744 1.527 1.067 Vibration 14 0.769 1.463 0.951 Vibration 15 0.782 1.429 0.896 Vibration 16 0.795 1.395 0.844 Vibration 17 0.825 1.322 0.744 Vibration 18 0.846 1.271 0.683 Vibration 19 0.883 1.188 0.591 Vibration 20 0.930 1.088 0.497 Vibration 21 0.958 1.032 0.450 Vibration 22 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.965014D-91 -91.015466 -209.570856 Total V=0 0.715770D+21 20.854774 48.019891 Vib (Bot) 0.108905-105 -105.962954 -243.988717 Vib (Bot) 1 0.151687D+02 1.180948 2.719233 Vib (Bot) 2 0.703673D+01 0.847371 1.951143 Vib (Bot) 3 0.523754D+01 0.719128 1.655853 Vib (Bot) 4 0.256425D+01 0.408960 0.941666 Vib (Bot) 5 0.228280D+01 0.358468 0.825402 Vib (Bot) 6 0.176195D+01 0.245992 0.566418 Vib (Bot) 7 0.129575D+01 0.112520 0.259087 Vib (Bot) 8 0.110144D+01 0.041961 0.096618 Vib (Bot) 9 0.861357D+00 -0.064817 -0.149247 Vib (Bot) 10 0.826604D+00 -0.082703 -0.190430 Vib (Bot) 11 0.717897D+00 -0.143938 -0.331429 Vib (Bot) 12 0.590670D+00 -0.228655 -0.526497 Vib (Bot) 13 0.486950D+00 -0.312516 -0.719594 Vib (Bot) 14 0.441094D+00 -0.355469 -0.818497 Vib (Bot) 15 0.419467D+00 -0.377303 -0.868772 Vib (Bot) 16 0.399572D+00 -0.398405 -0.917360 Vib (Bot) 17 0.361424D+00 -0.441983 -1.017703 Vib (Bot) 18 0.338062D+00 -0.471004 -1.084526 Vib (Bot) 19 0.303330D+00 -0.518084 -1.192933 Vib (Bot) 20 0.267162D+00 -0.573225 -1.319900 Vib (Bot) 21 0.249085D+00 -0.603652 -1.389961 Vib (Bot) 22 0.236317D+00 -0.626505 -1.442581 Vib (V=0) 0.807767D+06 5.907286 13.602029 Vib (V=0) 1 0.156769D+02 1.195261 2.752190 Vib (V=0) 2 0.755447D+01 0.878204 2.022139 Vib (V=0) 3 0.576136D+01 0.760525 1.751173 Vib (V=0) 4 0.311254D+01 0.493115 1.135440 Vib (V=0) 5 0.283691D+01 0.452846 1.042717 Vib (V=0) 6 0.233152D+01 0.367638 0.846519 Vib (V=0) 7 0.188887D+01 0.276202 0.635979 Vib (V=0) 8 0.170962D+01 0.232898 0.536268 Vib (V=0) 9 0.149596D+01 0.174920 0.402768 Vib (V=0) 10 0.146606D+01 0.166152 0.382579 Vib (V=0) 11 0.137486D+01 0.138258 0.318350 Vib (V=0) 12 0.127388D+01 0.105129 0.242068 Vib (V=0) 13 0.119794D+01 0.078435 0.180603 Vib (V=0) 14 0.116676D+01 0.066980 0.154227 Vib (V=0) 15 0.115265D+01 0.061697 0.142064 Vib (V=0) 16 0.114005D+01 0.056922 0.131068 Vib (V=0) 17 0.111695D+01 0.048034 0.110602 Vib (V=0) 18 0.110356D+01 0.042796 0.098542 Vib (V=0) 19 0.108482D+01 0.035356 0.081410 Vib (V=0) 20 0.106690D+01 0.028124 0.064757 Vib (V=0) 21 0.105861D+01 0.024735 0.056955 Vib (V=0) 22 0.105303D+01 0.022442 0.051675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.157311D+09 8.196759 18.873736 Rotational 0.563285D+07 6.750728 15.544126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003989 0.000001459 -0.000004432 2 8 0.000000294 -0.000000397 -0.000000676 3 6 0.000003514 -0.000000827 0.000007773 4 6 0.000008172 0.000004668 -0.000000558 5 8 0.000000078 0.000002287 0.000001656 6 6 -0.000008091 0.000001948 -0.000004404 7 6 -0.000001423 -0.000001216 0.000011748 8 6 0.000010458 0.000003610 -0.000002493 9 6 -0.000009919 -0.000002490 -0.000005399 10 1 0.000001504 -0.000001839 0.000000145 11 6 0.000002624 0.000003818 -0.000002102 12 8 -0.000002569 -0.000007107 0.000003972 13 6 -0.000006716 -0.000000313 -0.000000310 14 6 0.000002291 -0.000003412 0.000002713 15 6 0.000000357 -0.000000118 -0.000001434 16 6 -0.000000096 -0.000001843 -0.000000548 17 6 0.000001217 -0.000001097 -0.000003351 18 6 0.000001142 -0.000001543 -0.000002818 19 6 -0.000000436 -0.000001566 -0.000001394 20 6 -0.000000984 0.000000073 0.000001130 21 1 -0.000000126 0.000001286 0.000001018 22 1 0.000001049 0.000001447 -0.000001011 23 1 0.000001442 -0.000001840 -0.000003379 24 1 0.000000833 -0.000004044 -0.000003499 25 1 -0.000000995 -0.000003152 -0.000000942 26 1 -0.000001775 0.000001125 0.000002607 27 1 -0.000001033 0.000000194 0.000003415 28 1 -0.000000330 0.000002941 0.000000484 29 1 0.000001382 0.000004773 0.000003497 30 1 0.000002100 0.000001959 -0.000001175 31 1 0.000000022 0.000001216 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011748 RMS 0.000003375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006537 RMS 0.000001612 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 --- 0.00124 0.00181 0.00310 0.00695 0.01420 Eigenvalues --- 0.01638 0.01664 0.01725 0.01808 0.01850 Eigenvalues --- 0.01878 0.01886 0.02000 0.02264 0.02293 Eigenvalues --- 0.02497 0.02548 0.02555 0.02742 0.02775 Eigenvalues --- 0.02842 0.02875 0.02934 0.03009 0.03045 Eigenvalues --- 0.04833 0.08187 0.10039 0.10354 0.10502 Eigenvalues --- 0.10627 0.10874 0.10985 0.11436 0.11947 Eigenvalues --- 0.12096 0.12114 0.12269 0.12647 0.12902 Eigenvalues --- 0.13916 0.16892 0.16967 0.18492 0.19059 Eigenvalues --- 0.19171 0.19201 0.19290 0.20116 0.21435 Eigenvalues --- 0.22817 0.23781 0.26663 0.27582 0.29557 Eigenvalues --- 0.30708 0.31123 0.33021 0.33141 0.33983 Eigenvalues --- 0.34826 0.35034 0.35663 0.35759 0.35952 Eigenvalues --- 0.36019 0.36308 0.36516 0.36552 0.36833 Eigenvalues --- 0.37181 0.37301 0.38972 0.41120 0.42208 Eigenvalues --- 0.42751 0.43121 0.45870 0.47888 0.48012 Eigenvalues --- 0.48539 0.50744 0.52780 0.54227 0.55099 Eigenvalues --- 0.78570 0.84793 Angle between quadratic step and forces= 77.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022329 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68336 0.00000 0.00000 0.00000 0.00000 2.68336 R2 2.69425 0.00000 0.00000 0.00000 0.00000 2.69425 R3 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 R4 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R5 2.58274 0.00000 0.00000 0.00001 0.00001 2.58275 R6 2.62810 0.00000 0.00000 0.00002 0.00002 2.62811 R7 2.57931 0.00000 0.00000 -0.00002 -0.00002 2.57929 R8 2.56916 0.00000 0.00000 0.00000 0.00000 2.56917 R9 2.59158 0.00000 0.00000 -0.00002 -0.00002 2.59157 R10 2.64134 0.00001 0.00000 0.00002 0.00002 2.64136 R11 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R12 2.62539 -0.00001 0.00000 -0.00002 -0.00002 2.62537 R13 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R14 2.65840 0.00001 0.00000 0.00002 0.00002 2.65843 R15 2.82431 0.00000 0.00000 -0.00001 -0.00001 2.82430 R16 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R17 2.29308 0.00001 0.00000 0.00001 0.00001 2.29308 R18 2.80809 0.00000 0.00000 -0.00001 -0.00001 2.80808 R19 2.52973 0.00000 0.00000 0.00000 0.00000 2.52973 R20 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R21 2.77649 0.00000 0.00000 0.00000 0.00000 2.77649 R22 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R23 2.64035 0.00000 0.00000 0.00000 0.00000 2.64035 R24 2.64582 0.00000 0.00000 0.00000 0.00000 2.64582 R25 2.62074 0.00000 0.00000 0.00000 0.00000 2.62074 R26 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 R27 2.62151 0.00000 0.00000 0.00000 0.00000 2.62151 R28 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R29 2.62336 0.00000 0.00000 0.00000 0.00000 2.62336 R30 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R31 2.61427 0.00000 0.00000 0.00000 0.00000 2.61427 R32 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R33 2.04675 0.00000 0.00000 0.00000 0.00000 2.04676 A1 1.87395 0.00000 0.00000 -0.00001 -0.00001 1.87394 A2 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A3 1.91332 0.00000 0.00000 0.00000 0.00000 1.91332 A4 1.90587 0.00000 0.00000 0.00000 0.00000 1.90587 A5 1.90893 0.00000 0.00000 0.00000 0.00000 1.90893 A6 1.94693 0.00000 0.00000 0.00001 0.00001 1.94694 A7 1.84770 0.00000 0.00000 0.00001 0.00001 1.84770 A8 1.90485 0.00000 0.00000 -0.00001 -0.00001 1.90485 A9 2.24847 0.00000 0.00000 0.00000 0.00000 2.24847 A10 2.12950 0.00000 0.00000 0.00000 0.00000 2.12951 A11 1.91136 0.00000 0.00000 -0.00001 -0.00001 1.91135 A12 2.12999 0.00000 0.00000 0.00000 0.00000 2.12999 A13 2.24161 0.00000 0.00000 0.00001 0.00001 2.24162 A14 1.84727 0.00000 0.00000 0.00001 0.00001 1.84728 A15 2.03510 0.00000 0.00000 0.00000 0.00000 2.03511 A16 2.11727 0.00000 0.00000 0.00002 0.00002 2.11730 A17 2.13081 0.00000 0.00000 -0.00002 -0.00002 2.13078 A18 2.12291 0.00000 0.00000 0.00000 0.00000 2.12291 A19 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07111 A20 2.08879 0.00000 0.00000 0.00002 0.00002 2.08881 A21 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A22 2.13114 0.00000 0.00000 0.00001 0.00001 2.13116 A23 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 A24 2.04129 0.00000 0.00000 0.00000 0.00000 2.04128 A25 2.14445 0.00000 0.00000 0.00002 0.00002 2.14448 A26 2.09745 0.00000 0.00000 -0.00002 -0.00002 2.09742 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.03974 0.00000 0.00000 0.00000 0.00000 2.03975 A29 2.14966 0.00000 0.00000 0.00000 0.00000 2.14965 A30 2.26179 -0.00001 0.00000 -0.00003 -0.00003 2.26176 A31 1.99053 0.00000 0.00000 0.00002 0.00002 1.99055 A32 2.02975 0.00000 0.00000 0.00001 0.00001 2.02976 A33 2.32383 -0.00001 0.00000 -0.00004 -0.00004 2.32379 A34 1.99655 0.00000 0.00000 0.00001 0.00001 1.99656 A35 1.96012 0.00000 0.00000 0.00002 0.00002 1.96015 A36 2.18468 0.00000 0.00000 -0.00001 -0.00001 2.18467 A37 2.03175 0.00000 0.00000 0.00001 0.00001 2.03176 A38 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 A39 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A40 2.08447 0.00000 0.00000 0.00001 0.00001 2.08448 A41 2.10105 0.00000 0.00000 0.00000 0.00000 2.10104 A42 2.10776 0.00000 0.00000 0.00000 0.00000 2.10776 A43 2.08207 0.00000 0.00000 0.00000 0.00000 2.08207 A44 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A45 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A46 2.09883 0.00000 0.00000 0.00000 0.00000 2.09883 A47 2.09652 0.00000 0.00000 0.00000 0.00000 2.09653 A48 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A49 2.09902 0.00000 0.00000 0.00001 0.00001 2.09903 A50 2.09378 0.00000 0.00000 -0.00001 -0.00001 2.09377 A51 2.11603 0.00000 0.00000 0.00000 0.00000 2.11603 A52 2.07854 0.00000 0.00000 0.00000 0.00000 2.07854 A53 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 D1 -0.25805 0.00000 0.00000 -0.00001 -0.00001 -0.25806 D2 1.81039 0.00000 0.00000 -0.00002 -0.00002 1.81037 D3 -2.33012 0.00000 0.00000 -0.00002 -0.00002 -2.33014 D4 0.25487 0.00000 0.00000 0.00001 0.00001 0.25488 D5 -1.81840 0.00000 0.00000 0.00002 0.00002 -1.81838 D6 2.32977 0.00000 0.00000 0.00002 0.00002 2.32979 D7 0.16456 0.00000 0.00000 0.00001 0.00001 0.16457 D8 -3.00580 0.00000 0.00000 0.00001 0.00001 -3.00580 D9 -0.00561 0.00000 0.00000 0.00000 0.00000 -0.00561 D10 3.11485 0.00000 0.00000 0.00000 0.00000 3.11485 D11 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D12 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D13 -3.10215 0.00000 0.00000 0.00000 0.00000 -3.10215 D14 0.03901 0.00000 0.00000 0.00000 0.00000 0.03901 D15 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D16 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D17 -0.15517 0.00000 0.00000 -0.00001 -0.00001 -0.15518 D18 3.00929 0.00000 0.00000 -0.00001 -0.00001 3.00929 D19 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00522 D20 3.13606 0.00000 0.00000 0.00001 0.00001 3.13608 D21 3.11093 0.00000 0.00000 0.00000 0.00000 3.11093 D22 -0.03096 0.00000 0.00000 0.00001 0.00001 -0.03095 D23 0.00354 0.00000 0.00000 0.00000 0.00000 0.00353 D24 3.11616 0.00000 0.00000 0.00000 0.00000 3.11616 D25 -3.13776 0.00000 0.00000 -0.00001 -0.00001 -3.13777 D26 -0.02513 0.00000 0.00000 -0.00001 -0.00001 -0.02514 D27 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D28 3.11305 0.00000 0.00000 0.00000 0.00000 3.11305 D29 -3.10874 0.00000 0.00000 0.00000 0.00000 -3.10874 D30 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D31 -0.00894 0.00000 0.00000 0.00000 0.00000 -0.00894 D32 3.13307 0.00000 0.00000 0.00001 0.00001 3.13308 D33 -3.11995 0.00000 0.00000 0.00000 0.00000 -3.11995 D34 0.02207 0.00000 0.00000 0.00000 0.00000 0.02207 D35 -2.90346 0.00000 0.00000 -0.00005 -0.00005 -2.90352 D36 0.27577 0.00000 0.00000 -0.00008 -0.00008 0.27568 D37 0.20710 0.00000 0.00000 -0.00005 -0.00005 0.20705 D38 -2.89686 0.00000 0.00000 -0.00008 -0.00008 -2.89694 D39 -2.44414 0.00000 0.00000 0.00014 0.00014 -2.44399 D40 0.64415 0.00000 0.00000 0.00010 0.00010 0.64425 D41 0.73642 0.00000 0.00000 0.00011 0.00011 0.73654 D42 -2.45847 0.00000 0.00000 0.00007 0.00007 -2.45840 D43 0.03132 0.00000 0.00000 -0.00004 -0.00004 0.03128 D44 3.08642 0.00000 0.00000 -0.00004 -0.00004 3.08638 D45 -3.05598 0.00000 0.00000 0.00000 0.00000 -3.05597 D46 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D47 -0.50870 0.00000 0.00000 -0.00015 -0.00015 -0.50886 D48 2.65756 0.00000 0.00000 -0.00014 -0.00014 2.65741 D49 2.71802 0.00000 0.00000 -0.00015 -0.00015 2.71787 D50 -0.39890 0.00000 0.00000 -0.00014 -0.00014 -0.39904 D51 -3.14125 0.00000 0.00000 -0.00002 -0.00002 -3.14127 D52 -0.01776 0.00000 0.00000 0.00000 0.00000 -0.01776 D53 -0.02478 0.00000 0.00000 -0.00003 -0.00003 -0.02480 D54 3.09872 0.00000 0.00000 -0.00001 -0.00001 3.09871 D55 -3.13039 0.00000 0.00000 0.00002 0.00002 -3.13037 D56 0.00048 0.00000 0.00000 0.00001 0.00001 0.00048 D57 0.03413 0.00000 0.00000 0.00003 0.00003 0.03416 D58 -3.11819 0.00000 0.00000 0.00002 0.00002 -3.11818 D59 0.00174 0.00000 0.00000 0.00001 0.00001 0.00175 D60 3.13541 0.00000 0.00000 0.00001 0.00001 3.13543 D61 -3.12158 0.00000 0.00000 -0.00001 -0.00001 -3.12159 D62 0.01209 0.00000 0.00000 0.00000 0.00000 0.01209 D63 0.01289 0.00000 0.00000 0.00001 0.00001 0.01291 D64 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D65 -3.12073 0.00000 0.00000 0.00001 0.00001 -3.12072 D66 0.00739 0.00000 0.00000 -0.00001 -0.00001 0.00738 D67 -0.00381 0.00000 0.00000 -0.00001 -0.00001 -0.00382 D68 3.12889 0.00000 0.00000 -0.00003 -0.00003 3.12886 D69 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D70 0.00075 0.00000 0.00000 -0.00001 -0.00001 0.00073 D71 -0.02003 0.00000 0.00000 -0.00001 -0.00001 -0.02004 D72 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D73 3.13044 0.00000 0.00000 0.00001 0.00001 3.13044 D74 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-9.331040D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3667 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3649 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3595 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3714 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R11 R(6,29) 1.0796 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R13 R(7,28) 1.0806 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4068 -DE/DX = 0.0 ! ! R15 R(8,11) 1.4946 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2134 -DE/DX = 0.0 ! ! R18 R(11,13) 1.486 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3387 -DE/DX = 0.0 ! ! R20 R(13,27) 1.0834 -DE/DX = 0.0 ! ! R21 R(14,15) 1.4693 -DE/DX = 0.0 ! ! R22 R(14,26) 1.0866 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3868 -DE/DX = 0.0 ! ! R26 R(16,25) 1.0774 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3872 -DE/DX = 0.0 ! ! R28 R(17,24) 1.0816 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3882 -DE/DX = 0.0 ! ! R30 R(18,23) 1.0817 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3834 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0816 -DE/DX = 0.0 ! ! R33 R(20,21) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3695 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.6274 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.625 -DE/DX = 0.0 ! ! A4 A(5,1,30) 109.1985 -DE/DX = 0.0 ! ! A5 A(5,1,31) 109.3736 -DE/DX = 0.0 ! ! A6 A(30,1,31) 111.5511 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8652 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.14 -DE/DX = 0.0 ! ! A9 A(2,3,9) 128.828 -DE/DX = 0.0 ! ! A10 A(4,3,9) 122.0114 -DE/DX = 0.0 ! ! A11 A(3,4,5) 109.5128 -DE/DX = 0.0 ! ! A12 A(3,4,6) 122.0395 -DE/DX = 0.0 ! ! A13 A(5,4,6) 128.4347 -DE/DX = 0.0 ! ! A14 A(1,5,4) 105.8408 -DE/DX = 0.0 ! ! A15 A(4,6,7) 116.6029 -DE/DX = 0.0 ! ! A16 A(4,6,29) 121.3108 -DE/DX = 0.0 ! ! A17 A(7,6,29) 122.0863 -DE/DX = 0.0 ! ! A18 A(6,7,8) 121.6336 -DE/DX = 0.0 ! ! A19 A(6,7,28) 118.667 -DE/DX = 0.0 ! ! A20 A(8,7,28) 119.6788 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.7531 -DE/DX = 0.0 ! ! A22 A(7,8,11) 122.1054 -DE/DX = 0.0 ! ! A23 A(9,8,11) 117.1173 -DE/DX = 0.0 ! ! A24 A(3,9,8) 116.9571 -DE/DX = 0.0 ! ! A25 A(3,9,10) 122.8681 -DE/DX = 0.0 ! ! A26 A(8,9,10) 120.1748 -DE/DX = 0.0 ! ! A27 A(8,11,12) 119.9276 -DE/DX = 0.0 ! ! A28 A(8,11,13) 116.8686 -DE/DX = 0.0 ! ! A29 A(12,11,13) 123.1663 -DE/DX = 0.0 ! ! A30 A(11,13,14) 129.5909 -DE/DX = 0.0 ! ! A31 A(11,13,27) 114.0488 -DE/DX = 0.0 ! ! A32 A(14,13,27) 116.2964 -DE/DX = 0.0 ! ! A33 A(13,14,15) 133.1455 -DE/DX = 0.0 ! ! A34 A(13,14,26) 114.3939 -DE/DX = 0.0 ! ! A35 A(15,14,26) 112.3067 -DE/DX = 0.0 ! ! A36 A(14,15,16) 125.1732 -DE/DX = 0.0 ! ! A37 A(14,15,20) 116.4108 -DE/DX = 0.0 ! ! A38 A(16,15,20) 118.4015 -DE/DX = 0.0 ! ! A39 A(15,16,17) 120.1793 -DE/DX = 0.0 ! ! A40 A(15,16,25) 119.4315 -DE/DX = 0.0 ! ! A41 A(17,16,25) 120.3811 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.7656 -DE/DX = 0.0 ! ! A43 A(16,17,24) 119.2937 -DE/DX = 0.0 ! ! A44 A(18,17,24) 119.9391 -DE/DX = 0.0 ! ! A45 A(17,18,19) 119.6193 -DE/DX = 0.0 ! ! A46 A(17,18,23) 120.2543 -DE/DX = 0.0 ! ! A47 A(19,18,23) 120.1219 -DE/DX = 0.0 ! ! A48 A(18,19,20) 119.768 -DE/DX = 0.0 ! ! A49 A(18,19,22) 120.2651 -DE/DX = 0.0 ! ! A50 A(20,19,22) 119.965 -DE/DX = 0.0 ! ! A51 A(15,20,19) 121.2398 -DE/DX = 0.0 ! ! A52 A(15,20,21) 119.0917 -DE/DX = 0.0 ! ! A53 A(19,20,21) 119.6657 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -14.7852 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) 103.7279 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -133.5063 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 14.6029 -DE/DX = 0.0 ! ! D5 D(30,1,5,4) -104.1868 -DE/DX = 0.0 ! ! D6 D(31,1,5,4) 133.486 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 9.4285 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -172.2199 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.3212 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 178.4678 -DE/DX = 0.0 ! ! D11 D(9,3,4,5) -178.8068 -DE/DX = 0.0 ! ! D12 D(9,3,4,6) -0.0178 -DE/DX = 0.0 ! ! D13 D(2,3,9,8) -177.7401 -DE/DX = 0.0 ! ! D14 D(2,3,9,10) 2.2351 -DE/DX = 0.0 ! ! D15 D(4,3,9,8) 0.4234 -DE/DX = 0.0 ! ! D16 D(4,3,9,10) -179.6014 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -8.8907 -DE/DX = 0.0 ! ! D18 D(6,4,5,1) 172.4198 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -0.2996 -DE/DX = 0.0 ! ! D20 D(3,4,6,29) 179.6833 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 178.2431 -DE/DX = 0.0 ! ! D22 D(5,4,6,29) -1.774 -DE/DX = 0.0 ! ! D23 D(4,6,7,8) 0.2026 -DE/DX = 0.0 ! ! D24 D(4,6,7,28) 178.5429 -DE/DX = 0.0 ! ! D25 D(29,6,7,8) -179.7802 -DE/DX = 0.0 ! ! D26 D(29,6,7,28) -1.4399 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 0.2064 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 178.3648 -DE/DX = 0.0 ! ! D29 D(28,7,8,9) -178.1175 -DE/DX = 0.0 ! ! D30 D(28,7,8,11) 0.041 -DE/DX = 0.0 ! ! D31 D(7,8,9,3) -0.5123 -DE/DX = 0.0 ! ! D32 D(7,8,9,10) 179.5118 -DE/DX = 0.0 ! ! D33 D(11,8,9,3) -178.7598 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 1.2643 -DE/DX = 0.0 ! ! D35 D(7,8,11,12) -166.3562 -DE/DX = 0.0 ! ! D36 D(7,8,11,13) 15.8003 -DE/DX = 0.0 ! ! D37 D(9,8,11,12) 11.8658 -DE/DX = 0.0 ! ! D38 D(9,8,11,13) -165.9778 -DE/DX = 0.0 ! ! D39 D(8,11,13,14) -140.0386 -DE/DX = 0.0 ! ! D40 D(8,11,13,27) 36.9072 -DE/DX = 0.0 ! ! D41 D(12,11,13,14) 42.194 -DE/DX = 0.0 ! ! D42 D(12,11,13,27) -140.8601 -DE/DX = 0.0 ! ! D43 D(11,13,14,15) 1.7944 -DE/DX = 0.0 ! ! D44 D(11,13,14,26) 176.839 -DE/DX = 0.0 ! ! D45 D(27,13,14,15) -175.0946 -DE/DX = 0.0 ! ! D46 D(27,13,14,26) -0.0499 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -29.1466 -DE/DX = 0.0 ! ! D48 D(13,14,15,20) 152.2668 -DE/DX = 0.0 ! ! D49 D(26,14,15,16) 155.7312 -DE/DX = 0.0 ! ! D50 D(26,14,15,20) -22.8554 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -179.9804 -DE/DX = 0.0 ! ! D52 D(14,15,16,25) -1.0174 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4196 -DE/DX = 0.0 ! ! D54 D(20,15,16,25) 177.5434 -DE/DX = 0.0 ! ! D55 D(14,15,20,19) -179.358 -DE/DX = 0.0 ! ! D56 D(14,15,20,21) 0.0273 -DE/DX = 0.0 ! ! D57 D(16,15,20,19) 1.9555 -DE/DX = 0.0 ! ! D58 D(16,15,20,21) -178.6593 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 0.0995 -DE/DX = 0.0 ! ! D60 D(15,16,17,24) 179.6459 -DE/DX = 0.0 ! ! D61 D(25,16,17,18) -178.8536 -DE/DX = 0.0 ! ! D62 D(25,16,17,24) 0.6928 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 0.7388 -DE/DX = 0.0 ! ! D64 D(16,17,18,23) 179.9669 -DE/DX = 0.0 ! ! D65 D(24,17,18,19) -178.8047 -DE/DX = 0.0 ! ! D66 D(24,17,18,23) 0.4234 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -0.2183 -DE/DX = 0.0 ! ! D68 D(17,18,19,22) 179.272 -DE/DX = 0.0 ! ! D69 D(23,18,19,20) -179.4474 -DE/DX = 0.0 ! ! D70 D(23,18,19,22) 0.0429 -DE/DX = 0.0 ! ! D71 D(18,19,20,15) -1.1475 -DE/DX = 0.0 ! ! D72 D(18,19,20,21) 179.4708 -DE/DX = 0.0 ! ! D73 D(22,19,20,15) 179.3607 -DE/DX = 0.0 ! ! 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Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 1 days 0 hours 14 minutes 32.2 seconds. File lengths (MBytes): RWF= 1321 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 23:05:36 2016.