Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567443/Gau-16992.inp" -scrdir="/scratch/webmo-5066/567443/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16993. 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 trans-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 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 C 7 B9 8 A8 3 D7 0 O 10 B10 7 A9 8 D8 0 C 10 B11 7 A10 8 D9 0 C 12 B12 10 A11 7 D10 0 C 13 B13 12 A12 10 D11 0 C 14 B14 13 A13 12 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 14 B18 13 A17 12 D16 0 H 19 B19 14 A18 13 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 18 A20 19 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 14 A22 13 D21 0 H 13 B24 12 A23 10 D22 0 H 12 B25 10 A24 7 D23 0 H 6 B26 7 A25 8 D24 0 H 5 B27 6 A26 7 D25 0 O 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.43475 B2 1.37535 B3 1.39468 B4 1.38052 B5 1.40246 B6 1.40434 B7 1.37529 B8 1.08394 B9 1.49299 B10 1.23452 B11 1.48098 B12 1.34873 B13 1.46111 B14 1.40642 B15 1.39085 B16 1.39854 B17 1.39509 B18 1.40529 B19 1.08699 B20 1.08575 B21 1.08552 B22 1.08591 B23 1.08562 B24 1.08954 B25 1.08303 B26 1.08328 B27 1.08424 B28 1.43391 B29 1.08724 B30 1.096 A1 103.94356 A2 109.41385 A3 121.93514 A4 116.6168 A5 121.70397 A6 122.30526 A7 123.06658 A8 116.75876 A9 119.81688 A10 119.13989 A11 119.96304 A12 126.91081 A13 123.28148 A14 120.57737 A15 120.42623 A16 119.60607 A17 118.32851 A18 118.79718 A19 119.85831 A20 120.26764 A21 119.92695 A22 120.06056 A23 116.29933 A24 119.30957 A25 119.99733 A26 121.80513 A27 107.46836 A28 109.29229 A29 109.1094 D1 -14.33503 D2 -177.31722 D3 0.14761 D4 -0.17168 D5 0.00813 D6 -179.95955 D7 178.88227 D8 -13.92779 D9 165.55116 D10 174.0267 D11 178.9429 D12 -0.79723 D13 179.97198 D14 0.05004 D15 0.0023 D16 179.25938 D17 0.04945 D18 -179.98596 D19 -179.99324 D20 -179.9021 D21 -0.15785 D22 -1.05858 D23 -7.53343 D24 177.64396 D25 179.82803 D26 23.1202 D27 141.51199 D28 -94.96245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4348 estimate D2E/DX2 ! ! R2 R(1,29) 1.4339 estimate D2E/DX2 ! ! R3 R(1,30) 1.0872 estimate D2E/DX2 ! ! R4 R(1,31) 1.096 estimate D2E/DX2 ! ! R5 R(2,3) 1.3753 estimate D2E/DX2 ! ! R6 R(3,4) 1.3947 estimate D2E/DX2 ! ! R7 R(3,8) 1.3753 estimate D2E/DX2 ! ! R8 R(4,5) 1.3805 estimate D2E/DX2 ! ! R9 R(4,29) 1.3741 estimate D2E/DX2 ! ! R10 R(5,6) 1.4025 estimate D2E/DX2 ! ! R11 R(5,28) 1.0842 estimate D2E/DX2 ! ! R12 R(6,7) 1.4043 estimate D2E/DX2 ! ! R13 R(6,27) 1.0833 estimate D2E/DX2 ! ! R14 R(7,8) 1.4116 estimate D2E/DX2 ! ! R15 R(7,10) 1.493 estimate D2E/DX2 ! ! R16 R(8,9) 1.0839 estimate D2E/DX2 ! ! R17 R(10,11) 1.2345 estimate D2E/DX2 ! ! R18 R(10,12) 1.481 estimate D2E/DX2 ! ! R19 R(12,13) 1.3487 estimate D2E/DX2 ! ! R20 R(12,26) 1.083 estimate D2E/DX2 ! ! R21 R(13,14) 1.4611 estimate D2E/DX2 ! ! R22 R(13,25) 1.0895 estimate D2E/DX2 ! ! R23 R(14,15) 1.4064 estimate D2E/DX2 ! ! R24 R(14,19) 1.4053 estimate D2E/DX2 ! ! R25 R(15,16) 1.3909 estimate D2E/DX2 ! ! R26 R(15,24) 1.0856 estimate D2E/DX2 ! ! R27 R(16,17) 1.3985 estimate D2E/DX2 ! ! R28 R(16,23) 1.0859 estimate D2E/DX2 ! ! R29 R(17,18) 1.3951 estimate D2E/DX2 ! ! R30 R(17,22) 1.0855 estimate D2E/DX2 ! ! R31 R(18,19) 1.3932 estimate D2E/DX2 ! ! R32 R(18,21) 1.0858 estimate D2E/DX2 ! ! R33 R(19,20) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,29) 107.4684 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.2923 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.1094 estimate D2E/DX2 ! ! A4 A(29,1,30) 109.2035 estimate D2E/DX2 ! ! A5 A(29,1,31) 109.0274 estimate D2E/DX2 ! ! A6 A(30,1,31) 112.607 estimate D2E/DX2 ! ! A7 A(1,2,3) 103.9436 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.4138 estimate D2E/DX2 ! ! A9 A(2,3,8) 128.2175 estimate D2E/DX2 ! ! A10 A(4,3,8) 122.3053 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.9351 estimate D2E/DX2 ! ! A12 A(3,4,29) 109.6081 estimate D2E/DX2 ! ! A13 A(5,4,29) 128.3986 estimate D2E/DX2 ! ! A14 A(4,5,6) 116.6168 estimate D2E/DX2 ! ! A15 A(4,5,28) 121.5781 estimate D2E/DX2 ! ! A16 A(6,5,28) 121.8051 estimate D2E/DX2 ! ! A17 A(5,6,7) 121.704 estimate D2E/DX2 ! ! A18 A(5,6,27) 118.2567 estimate D2E/DX2 ! ! A19 A(7,6,27) 119.9973 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.5943 estimate D2E/DX2 ! ! A21 A(6,7,10) 122.6349 estimate D2E/DX2 ! ! A22 A(8,7,10) 116.7588 estimate D2E/DX2 ! ! A23 A(3,8,7) 116.8442 estimate D2E/DX2 ! ! A24 A(3,8,9) 123.0666 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.089 estimate D2E/DX2 ! ! A26 A(7,10,11) 119.8169 estimate D2E/DX2 ! ! A27 A(7,10,12) 119.1399 estimate D2E/DX2 ! ! A28 A(11,10,12) 121.0411 estimate D2E/DX2 ! ! A29 A(10,12,13) 119.963 estimate D2E/DX2 ! ! A30 A(10,12,26) 119.3096 estimate D2E/DX2 ! ! A31 A(13,12,26) 120.7087 estimate D2E/DX2 ! ! A32 A(12,13,14) 126.9108 estimate D2E/DX2 ! ! A33 A(12,13,25) 116.2993 estimate D2E/DX2 ! ! A34 A(14,13,25) 116.7899 estimate D2E/DX2 ! ! A35 A(13,14,15) 123.2815 estimate D2E/DX2 ! ! A36 A(13,14,19) 118.3285 estimate D2E/DX2 ! ! A37 A(15,14,19) 118.39 estimate D2E/DX2 ! ! A38 A(14,15,16) 120.5774 estimate D2E/DX2 ! ! A39 A(14,15,24) 120.0606 estimate D2E/DX2 ! ! A40 A(16,15,24) 119.3619 estimate D2E/DX2 ! ! A41 A(15,16,17) 120.4262 estimate D2E/DX2 ! ! A42 A(15,16,23) 119.6468 estimate D2E/DX2 ! ! A43 A(17,16,23) 119.9269 estimate D2E/DX2 ! ! A44 A(16,17,18) 119.6061 estimate D2E/DX2 ! ! A45 A(16,17,22) 120.1263 estimate D2E/DX2 ! ! A46 A(18,17,22) 120.2676 estimate D2E/DX2 ! ! A47 A(17,18,19) 119.9884 estimate D2E/DX2 ! ! A48 A(17,18,21) 120.1533 estimate D2E/DX2 ! ! A49 A(19,18,21) 119.8583 estimate D2E/DX2 ! ! A50 A(14,19,18) 121.0119 estimate D2E/DX2 ! ! A51 A(14,19,20) 118.7972 estimate D2E/DX2 ! ! A52 A(18,19,20) 120.1909 estimate D2E/DX2 ! ! A53 A(1,29,4) 103.9289 estimate D2E/DX2 ! ! D1 D(29,1,2,3) 23.1202 estimate D2E/DX2 ! ! D2 D(30,1,2,3) 141.512 estimate D2E/DX2 ! ! D3 D(31,1,2,3) -94.9625 estimate D2E/DX2 ! ! D4 D(2,1,29,4) -23.0355 estimate D2E/DX2 ! ! D5 D(30,1,29,4) -141.4846 estimate D2E/DX2 ! ! D6 D(31,1,29,4) 95.1002 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -14.335 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 168.5425 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -177.3172 estimate D2E/DX2 ! ! D10 D(2,3,4,29) 0.128 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 0.0081 estimate D2E/DX2 ! ! D12 D(8,3,4,29) 177.4533 estimate D2E/DX2 ! ! D13 D(2,3,8,7) 176.6493 estimate D2E/DX2 ! ! D14 D(2,3,8,9) -3.1708 estimate D2E/DX2 ! ! D15 D(4,3,8,7) -0.1395 estimate D2E/DX2 ! ! D16 D(4,3,8,9) -179.9595 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.1476 estimate D2E/DX2 ! ! D18 D(3,4,5,28) -179.8521 estimate D2E/DX2 ! ! D19 D(29,4,5,6) -176.7811 estimate D2E/DX2 ! ! D20 D(29,4,5,28) 3.2192 estimate D2E/DX2 ! ! D21 D(3,4,29,1) 14.1461 estimate D2E/DX2 ! ! D22 D(5,4,29,1) -168.6205 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.1717 estimate D2E/DX2 ! ! D24 D(4,5,6,27) -177.8126 estimate D2E/DX2 ! ! D25 D(28,5,6,7) 179.828 estimate D2E/DX2 ! ! D26 D(28,5,6,27) 2.1871 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0434 estimate D2E/DX2 ! ! D28 D(5,6,7,10) -178.6518 estimate D2E/DX2 ! ! D29 D(27,6,7,8) 177.644 estimate D2E/DX2 ! ! D30 D(27,6,7,10) -1.0512 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.1128 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 179.9386 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 178.8823 estimate D2E/DX2 ! ! D34 D(10,7,8,9) -1.292 estimate D2E/DX2 ! ! D35 D(6,7,10,11) 164.8143 estimate D2E/DX2 ! ! D36 D(6,7,10,12) -15.7067 estimate D2E/DX2 ! ! D37 D(8,7,10,11) -13.9278 estimate D2E/DX2 ! ! D38 D(8,7,10,12) 165.5512 estimate D2E/DX2 ! ! D39 D(7,10,12,13) 174.0267 estimate D2E/DX2 ! ! D40 D(7,10,12,26) -7.5334 estimate D2E/DX2 ! ! D41 D(11,10,12,13) -6.5009 estimate D2E/DX2 ! ! D42 D(11,10,12,26) 171.9389 estimate D2E/DX2 ! ! D43 D(10,12,13,14) 178.9429 estimate D2E/DX2 ! ! D44 D(10,12,13,25) -1.0586 estimate D2E/DX2 ! ! D45 D(26,12,13,14) 0.5252 estimate D2E/DX2 ! ! D46 D(26,12,13,25) -179.4763 estimate D2E/DX2 ! ! D47 D(12,13,14,15) -0.7972 estimate D2E/DX2 ! ! D48 D(12,13,14,19) 179.2594 estimate D2E/DX2 ! ! D49 D(25,13,14,15) 179.2043 estimate D2E/DX2 ! ! D50 D(25,13,14,19) -0.7391 estimate D2E/DX2 ! ! D51 D(13,14,15,16) 179.972 estimate D2E/DX2 ! ! D52 D(13,14,15,24) -0.1579 estimate D2E/DX2 ! ! D53 D(19,14,15,16) -0.0847 estimate D2E/DX2 ! ! D54 D(19,14,15,24) 179.7855 estimate D2E/DX2 ! ! D55 D(13,14,19,18) -179.9846 estimate D2E/DX2 ! ! D56 D(13,14,19,20) 0.0494 estimate D2E/DX2 ! ! D57 D(15,14,19,18) 0.0691 estimate D2E/DX2 ! ! D58 D(15,14,19,20) -179.8968 estimate D2E/DX2 ! ! D59 D(14,15,16,17) 0.05 estimate D2E/DX2 ! ! D60 D(14,15,16,23) 179.9547 estimate D2E/DX2 ! ! D61 D(24,15,16,17) -179.821 estimate D2E/DX2 ! ! D62 D(24,15,16,23) 0.0836 estimate D2E/DX2 ! ! D63 D(15,16,17,18) 0.0023 estimate D2E/DX2 ! ! D64 D(15,16,17,22) 179.9776 estimate D2E/DX2 ! ! D65 D(23,16,17,18) -179.9021 estimate D2E/DX2 ! ! D66 D(23,16,17,22) 0.0731 estimate D2E/DX2 ! ! D67 D(16,17,18,19) -0.018 estimate D2E/DX2 ! ! D68 D(16,17,18,21) 179.9493 estimate D2E/DX2 ! ! D69 D(22,17,18,19) -179.9932 estimate D2E/DX2 ! ! D70 D(22,17,18,21) -0.0259 estimate D2E/DX2 ! ! D71 D(17,18,19,14) -0.0185 estimate D2E/DX2 ! ! D72 D(17,18,19,20) 179.9469 estimate D2E/DX2 ! ! D73 D(21,18,19,14) -179.986 estimate D2E/DX2 ! ! D74 D(21,18,19,20) -0.0205 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 1.434751 3 6 0 1.334821 0.000000 1.766163 4 6 0 2.091830 -0.325677 0.640996 5 6 0 3.465330 -0.453016 0.696790 6 6 0 4.065751 -0.241195 1.946401 7 6 0 3.308789 0.087454 3.082701 8 6 0 1.905390 0.214635 2.998963 9 1 0 1.329046 0.467638 3.881428 10 6 0 3.928812 0.346060 4.416016 11 8 0 3.270132 0.897314 5.302754 12 6 0 5.327865 -0.076838 4.654965 13 6 0 5.944105 0.254402 5.808045 14 6 0 7.303990 -0.098726 6.209112 15 6 0 8.166754 -0.873491 5.413242 16 6 0 9.451948 -1.175949 5.850584 17 6 0 9.905195 -0.714178 7.090437 18 6 0 9.059606 0.054461 7.890712 19 6 0 7.772241 0.357970 7.452902 20 1 0 7.110345 0.955877 8.074150 21 1 0 9.402045 0.416875 8.855209 22 1 0 10.909060 -0.953443 7.427133 23 1 0 10.105212 -1.775977 5.224157 24 1 0 7.831733 -1.243333 4.449111 25 1 0 5.362913 0.848410 6.512654 26 1 0 5.836532 -0.673037 3.907470 27 1 0 5.145446 -0.298873 2.012981 28 1 0 4.048426 -0.704128 -0.182139 29 8 0 1.257925 -0.537075 -0.430429 30 1 0 -0.803239 -0.638651 -0.359212 31 1 0 -0.089583 1.031727 -0.358802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434751 0.000000 3 C 2.213838 1.375348 0.000000 4 C 2.211944 2.260943 1.394678 0.000000 5 C 3.563601 3.571879 2.426489 1.380518 0.000000 6 C 4.514087 4.104911 2.747479 2.368034 1.402463 7 C 4.523139 3.697496 2.374337 2.759274 2.451364 8 C 3.559545 2.474538 1.375287 2.426253 2.859925 9 H 4.129229 2.823345 2.166349 3.422220 3.943759 10 C 5.920855 4.944013 3.724281 4.251647 3.832229 11 O 6.294294 5.143966 4.130143 4.961460 4.803790 12 C 7.075362 6.225900 4.929045 5.161956 4.390637 13 C 8.314475 7.383956 6.135718 6.471082 5.724482 14 C 9.587027 8.726542 7.441809 7.630336 6.726554 15 C 9.836770 9.126185 7.793554 7.744620 6.672714 16 C 11.178171 10.498655 9.162593 9.057268 7.932454 17 C 12.202345 11.428461 10.114804 10.138781 9.078479 18 C 12.014274 11.124696 9.858265 10.062445 9.127211 19 C 10.774118 9.836362 8.596948 8.895870 8.053088 20 H 10.801047 9.775087 8.605875 9.059782 8.348446 21 H 12.922343 11.984800 10.747486 11.021067 10.127245 22 H 13.231740 12.483000 11.163409 11.144025 10.047739 23 H 11.513523 10.937504 9.593309 9.344679 8.144649 24 H 9.092662 8.483412 7.138203 6.949123 5.811194 25 H 8.479110 7.434093 6.282874 6.823110 6.254503 26 H 7.055949 6.374357 5.030266 4.981296 3.997434 27 H 5.533266 5.186452 3.830288 3.347780 2.139838 28 H 4.113238 4.415867 3.413990 2.156165 1.084239 29 O 1.433909 2.312947 2.262605 1.374060 2.479985 30 H 1.087245 2.066729 3.081622 3.078927 4.401168 31 H 1.096004 2.071067 2.758417 2.756937 3.994514 6 7 8 9 10 6 C 0.000000 7 C 1.404343 0.000000 8 C 2.445981 1.411636 0.000000 9 H 3.425833 2.168384 1.083941 0.000000 10 C 2.542168 1.492995 2.473772 2.656944 0.000000 11 O 3.632398 2.363472 2.763335 2.443891 1.234522 12 C 2.992702 2.564307 3.813218 4.109181 1.480975 13 C 4.322745 3.794767 4.919730 5.005607 2.451031 14 C 5.355109 5.076488 6.288730 6.437301 3.847708 15 C 5.407126 5.473085 6.798341 7.134377 4.521274 16 C 6.717703 6.855345 8.186330 8.518245 5.905889 17 C 7.796405 7.759969 9.033257 9.232809 6.632781 18 C 7.769224 7.495996 8.668199 8.718179 6.203515 19 C 6.664729 6.252538 7.367364 7.367646 4.898445 20 H 6.946354 6.334078 7.307429 7.158262 4.886305 21 H 8.754468 8.399888 9.515059 9.482320 7.047533 22 H 8.796397 8.815989 10.101444 10.313495 7.712288 23 H 7.040904 7.365431 8.726460 9.157392 6.580581 24 H 4.631463 4.908674 6.272968 6.747935 4.214268 25 H 4.870373 4.069774 4.970127 4.831193 2.589381 26 H 2.677302 2.765515 4.131250 4.649651 2.221840 27 H 1.083282 2.160291 3.425465 4.317817 2.769605 28 H 2.178369 3.439891 3.944127 5.027986 4.718075 29 O 3.690631 4.115601 3.570016 4.427937 5.603713 30 H 5.401934 5.411356 4.397966 4.873761 6.794466 31 H 4.919461 4.927934 3.990256 4.506690 6.278258 11 12 13 14 15 11 O 0.000000 12 C 2.367038 0.000000 13 C 2.796210 1.348727 0.000000 14 C 4.252716 2.514145 1.461110 0.000000 15 C 5.208154 3.044492 2.523525 1.406425 0.000000 16 C 6.543194 4.432337 3.788492 2.429542 1.390853 17 C 7.058100 5.223952 4.274682 2.814566 2.420855 18 C 6.397339 4.940971 3.752842 2.435864 2.792156 19 C 5.018268 3.740653 2.461374 1.405292 2.415026 20 H 4.736170 3.991812 2.643372 2.151291 3.397501 21 H 7.102895 5.872371 4.611827 3.416066 3.877902 22 H 8.141960 6.293099 5.360141 3.900083 3.403291 23 H 7.339686 5.102362 4.666709 3.410301 2.146591 24 H 5.110702 2.769917 2.766414 2.164773 1.085621 25 H 2.417847 2.075650 1.089543 2.181051 3.469175 26 H 3.316509 1.083025 2.117522 2.789412 2.781630 27 H 3.971180 2.657566 3.917458 4.723016 4.584786 28 H 5.766664 5.042621 6.355681 7.198145 6.949648 29 O 6.243063 6.529737 7.842530 8.990582 9.055031 30 H 7.142086 7.940279 9.184729 10.448041 10.669450 31 H 6.584753 7.464283 8.662542 9.953911 10.252485 16 17 18 19 20 16 C 0.000000 17 C 1.398535 0.000000 18 C 2.414532 1.395086 0.000000 19 C 2.782400 2.414617 1.393236 0.000000 20 H 3.869371 3.401170 2.155416 1.086990 0.000000 21 H 3.401081 2.155658 1.085754 2.150859 2.480416 22 H 2.158284 1.085522 2.156677 3.400015 4.300508 23 H 1.085909 2.156485 3.399164 3.868306 4.955271 24 H 2.143307 3.399391 3.877701 3.404479 4.300911 25 H 4.610485 4.838164 4.024293 2.632386 2.345919 26 H 4.135196 5.165945 5.175295 4.168936 4.651578 27 H 5.834588 6.971962 7.070588 6.076532 6.494074 28 H 8.112608 9.337677 9.531963 8.560882 8.960874 29 O 10.344143 11.461678 11.421801 10.265687 10.431088 30 H 12.000797 13.045058 12.877009 11.643077 11.674285 31 H 11.596169 12.587094 12.357880 11.103375 11.088706 21 22 23 24 25 21 H 0.000000 22 H 2.487623 0.000000 23 H 4.299719 2.485123 0.000000 24 H 4.963454 4.292155 2.460308 0.000000 25 H 4.689175 5.902770 5.571089 3.837795 0.000000 26 H 6.195233 6.180388 4.601279 2.144630 3.053866 27 H 8.089933 7.934781 6.090383 3.747381 4.648721 28 H 10.563690 10.248486 8.189112 6.004383 6.997036 29 O 12.387889 12.452271 10.572782 8.217278 8.183942 30 H 13.790124 14.067843 12.306983 9.901936 9.351756 31 H 13.242622 13.621007 11.957695 9.541444 8.773838 26 27 28 29 30 26 H 0.000000 27 H 2.051021 0.000000 28 H 4.463540 2.487214 0.000000 29 O 6.308685 4.597805 2.806502 0.000000 30 H 7.892549 6.413236 4.855337 2.064894 0.000000 31 H 7.498409 5.899269 4.490827 2.069311 1.816443 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 -5.898746 0.083398 0.020948 2 8 0 -5.002020 -0.949155 -0.412903 3 6 0 -3.753327 -0.433705 -0.154721 4 6 0 -3.858563 0.935133 0.090911 5 6 0 -2.749095 1.722201 0.326359 6 6 0 -1.504326 1.076503 0.303433 7 6 0 -1.392161 -0.301521 0.057165 8 6 0 -2.542421 -1.085302 -0.178005 9 1 0 -2.446272 -2.148085 -0.368206 10 6 0 -0.080831 -1.015276 0.056980 11 8 0 -0.052948 -2.248064 0.116157 12 6 0 1.169678 -0.226251 -0.026410 13 6 0 2.363780 -0.841759 0.093321 14 6 0 3.683486 -0.219700 0.014203 15 6 0 3.876656 1.153212 -0.222076 16 6 0 5.159616 1.686518 -0.285875 17 6 0 6.277840 0.863792 -0.116766 18 6 0 6.100963 -0.500116 0.117190 19 6 0 4.815992 -1.034736 0.181509 20 1 0 4.674387 -2.097110 0.362772 21 1 0 6.962853 -1.147147 0.248942 22 1 0 7.276958 1.285110 -0.167871 23 1 0 5.291296 2.748601 -0.469829 24 1 0 3.020948 1.807169 -0.358740 25 1 0 2.337337 -1.916968 0.267479 26 1 0 1.112776 0.839741 -0.209076 27 1 0 -0.618935 1.661729 0.520444 28 1 0 -2.837808 2.785489 0.519033 29 8 0 -5.174162 1.320544 -0.002347 30 1 0 -6.735696 0.146078 -0.670201 31 1 0 -6.216043 -0.125557 1.048997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558280 0.1252468 0.1159344 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 1227.4079052214 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= 3.25D-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) = -842.529940657 A.U. after 16 cycles NFock= 16 Conv=0.10D-07 -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 -- -19.68193 -19.67691 -19.60529 -10.66879 -10.63049 Alpha occ. eigenvalues -- -10.62073 -10.61447 -10.56626 -10.56570 -10.56429 Alpha occ. eigenvalues -- -10.56282 -10.56145 -10.55825 -10.55796 -10.55757 Alpha occ. eigenvalues -- -10.55700 -10.55610 -10.55504 -10.54964 -1.26244 Alpha occ. eigenvalues -- -1.16752 -1.15039 -0.97915 -0.97732 -0.90981 Alpha occ. eigenvalues -- -0.87874 -0.86427 -0.85557 -0.84168 -0.78727 Alpha occ. eigenvalues -- -0.74785 -0.72176 -0.71820 -0.70135 -0.67039 Alpha occ. eigenvalues -- -0.63213 -0.62107 -0.61049 -0.60521 -0.59299 Alpha occ. eigenvalues -- -0.57405 -0.54410 -0.53760 -0.52673 -0.52251 Alpha occ. eigenvalues -- -0.51314 -0.49834 -0.49588 -0.49049 -0.48653 Alpha occ. eigenvalues -- -0.47912 -0.46783 -0.46328 -0.45488 -0.44959 Alpha occ. eigenvalues -- -0.44632 -0.42142 -0.41675 -0.40724 -0.39319 Alpha occ. eigenvalues -- -0.37035 -0.33022 -0.32042 -0.31516 -0.29094 Alpha occ. eigenvalues -- -0.27868 Alpha virt. eigenvalues -- -0.05634 0.00032 0.01259 0.01557 0.06009 Alpha virt. eigenvalues -- 0.06182 0.07518 0.08045 0.09247 0.10260 Alpha virt. eigenvalues -- 0.11346 0.11741 0.12187 0.12433 0.13075 Alpha virt. eigenvalues -- 0.13482 0.14682 0.16696 0.17226 0.18925 Alpha virt. eigenvalues -- 0.19370 0.19977 0.21031 0.22558 0.24460 Alpha virt. eigenvalues -- 0.25032 0.25755 0.26499 0.26696 0.27686 Alpha virt. eigenvalues -- 0.28653 0.28987 0.29588 0.29947 0.30820 Alpha virt. eigenvalues -- 0.31006 0.31909 0.32133 0.32841 0.33383 Alpha virt. eigenvalues -- 0.34319 0.34498 0.34924 0.35317 0.36102 Alpha virt. eigenvalues -- 0.36881 0.37566 0.38134 0.38158 0.38467 Alpha virt. eigenvalues -- 0.39123 0.39253 0.39854 0.40411 0.40726 Alpha virt. eigenvalues -- 0.41689 0.42349 0.42614 0.42997 0.43358 Alpha virt. eigenvalues -- 0.43457 0.44222 0.44849 0.44989 0.45089 Alpha virt. eigenvalues -- 0.46065 0.46335 0.46630 0.47137 0.47512 Alpha virt. eigenvalues -- 0.48051 0.48374 0.48712 0.48840 0.49665 Alpha virt. eigenvalues -- 0.50140 0.51093 0.51528 0.52023 0.53310 Alpha virt. eigenvalues -- 0.53956 0.55149 0.55345 0.55740 0.56865 Alpha virt. eigenvalues -- 0.57107 0.57654 0.58315 0.59186 0.59584 Alpha virt. eigenvalues -- 0.59888 0.61258 0.62041 0.62978 0.64597 Alpha virt. eigenvalues -- 0.65010 0.66456 0.66747 0.67895 0.68329 Alpha virt. eigenvalues -- 0.68875 0.69705 0.70178 0.70625 0.71304 Alpha virt. eigenvalues -- 0.71747 0.72406 0.73110 0.73375 0.74768 Alpha virt. eigenvalues -- 0.75454 0.76455 0.76770 0.77094 0.77695 Alpha virt. eigenvalues -- 0.78432 0.79336 0.80075 0.80161 0.80694 Alpha virt. eigenvalues -- 0.81581 0.81668 0.82197 0.83223 0.83286 Alpha virt. eigenvalues -- 0.84555 0.85479 0.86616 0.87200 0.88447 Alpha virt. eigenvalues -- 0.89017 0.89543 0.89659 0.90098 0.90210 Alpha virt. eigenvalues -- 0.91953 0.92784 0.94590 0.95089 0.95313 Alpha virt. eigenvalues -- 0.96143 0.96876 0.97769 0.98194 0.99429 Alpha virt. eigenvalues -- 1.00591 1.01051 1.01459 1.02352 1.02642 Alpha virt. eigenvalues -- 1.03075 1.03760 1.03958 1.04547 1.04960 Alpha virt. eigenvalues -- 1.06277 1.07040 1.08119 1.08515 1.09160 Alpha virt. eigenvalues -- 1.10266 1.10816 1.11306 1.11879 1.13492 Alpha virt. eigenvalues -- 1.14020 1.14406 1.15293 1.16809 1.17359 Alpha virt. eigenvalues -- 1.17525 1.19146 1.20173 1.21344 1.22281 Alpha virt. eigenvalues -- 1.23066 1.23621 1.24600 1.26442 1.26494 Alpha virt. eigenvalues -- 1.27439 1.28387 1.28444 1.29228 1.30051 Alpha virt. eigenvalues -- 1.30639 1.31330 1.31595 1.31838 1.32506 Alpha virt. eigenvalues -- 1.34056 1.34625 1.35083 1.36323 1.37030 Alpha virt. eigenvalues -- 1.38130 1.38437 1.39312 1.39666 1.40543 Alpha virt. eigenvalues -- 1.41794 1.41892 1.43017 1.43383 1.44796 Alpha virt. eigenvalues -- 1.45508 1.45565 1.46254 1.47262 1.48043 Alpha virt. eigenvalues -- 1.48548 1.50382 1.51318 1.52131 1.53188 Alpha virt. eigenvalues -- 1.53691 1.54386 1.56119 1.57091 1.59820 Alpha virt. eigenvalues -- 1.61660 1.62403 1.62846 1.63742 1.65509 Alpha virt. eigenvalues -- 1.66051 1.69120 1.70315 1.73142 1.74161 Alpha virt. eigenvalues -- 1.75801 1.77266 1.79451 1.80808 1.83229 Alpha virt. eigenvalues -- 1.86459 1.88585 1.90172 1.90996 1.92283 Alpha virt. eigenvalues -- 1.94017 1.94575 1.95194 1.98644 2.00291 Alpha virt. eigenvalues -- 2.01369 2.01732 2.02340 2.03414 2.05733 Alpha virt. eigenvalues -- 2.06165 2.06402 2.08549 2.10161 2.11866 Alpha virt. eigenvalues -- 2.12000 2.12870 2.14492 2.14953 2.16142 Alpha virt. eigenvalues -- 2.18098 2.19787 2.20992 2.22364 2.24476 Alpha virt. eigenvalues -- 2.25452 2.25656 2.26461 2.27317 2.28685 Alpha virt. eigenvalues -- 2.28962 2.30136 2.30768 2.32510 2.33271 Alpha virt. eigenvalues -- 2.33650 2.34945 2.36412 2.36809 2.37436 Alpha virt. eigenvalues -- 2.39181 2.39374 2.40503 2.42174 2.42809 Alpha virt. eigenvalues -- 2.44430 2.44936 2.45605 2.46134 2.47019 Alpha virt. eigenvalues -- 2.48101 2.48889 2.49314 2.50496 2.51742 Alpha virt. eigenvalues -- 2.52201 2.53089 2.53539 2.54054 2.55275 Alpha virt. eigenvalues -- 2.56115 2.57011 2.58401 2.59266 2.61097 Alpha virt. eigenvalues -- 2.63086 2.63831 2.64738 2.65675 2.66133 Alpha virt. eigenvalues -- 2.66409 2.67458 2.68023 2.68867 2.69640 Alpha virt. eigenvalues -- 2.70061 2.70512 2.71980 2.72389 2.72637 Alpha virt. eigenvalues -- 2.73335 2.73721 2.74585 2.74791 2.75273 Alpha virt. eigenvalues -- 2.76168 2.76477 2.78377 2.79330 2.79693 Alpha virt. eigenvalues -- 2.81396 2.81573 2.81796 2.82817 2.84144 Alpha virt. eigenvalues -- 2.84798 2.86308 2.87628 2.87992 2.88871 Alpha virt. eigenvalues -- 2.89905 2.90265 2.90951 2.91497 2.92096 Alpha virt. eigenvalues -- 2.92569 2.93239 2.94042 2.94537 2.95519 Alpha virt. eigenvalues -- 2.96345 2.97009 2.97973 2.98263 2.98728 Alpha virt. eigenvalues -- 2.99570 3.00566 3.01248 3.01816 3.02261 Alpha virt. eigenvalues -- 3.02442 3.02829 3.03419 3.03993 3.04598 Alpha virt. eigenvalues -- 3.04910 3.05718 3.06204 3.06772 3.07305 Alpha virt. eigenvalues -- 3.07825 3.08272 3.09126 3.09413 3.09857 Alpha virt. eigenvalues -- 3.10066 3.10884 3.11379 3.12583 3.12987 Alpha virt. eigenvalues -- 3.13705 3.13984 3.14608 3.15056 3.16072 Alpha virt. eigenvalues -- 3.16741 3.17623 3.18293 3.18697 3.19807 Alpha virt. eigenvalues -- 3.20190 3.21476 3.22345 3.23288 3.24305 Alpha virt. eigenvalues -- 3.24950 3.25159 3.25929 3.26429 3.27166 Alpha virt. eigenvalues -- 3.28442 3.29663 3.30293 3.30610 3.31599 Alpha virt. eigenvalues -- 3.32118 3.32581 3.33111 3.33609 3.33664 Alpha virt. eigenvalues -- 3.34726 3.35354 3.35468 3.36061 3.36544 Alpha virt. eigenvalues -- 3.37815 3.37947 3.38952 3.39341 3.40112 Alpha virt. eigenvalues -- 3.41549 3.42350 3.42984 3.43277 3.44034 Alpha virt. eigenvalues -- 3.45334 3.45615 3.46698 3.47621 3.48326 Alpha virt. eigenvalues -- 3.49165 3.50840 3.51763 3.52316 3.53571 Alpha virt. eigenvalues -- 3.53960 3.55113 3.56427 3.57476 3.58634 Alpha virt. eigenvalues -- 3.59844 3.60967 3.62266 3.63227 3.63689 Alpha virt. eigenvalues -- 3.63930 3.64544 3.65149 3.66352 3.67567 Alpha virt. eigenvalues -- 3.68495 3.68840 3.70653 3.71495 3.72068 Alpha virt. eigenvalues -- 3.72358 3.73182 3.73457 3.74565 3.75181 Alpha virt. eigenvalues -- 3.75501 3.77106 3.77686 3.78722 3.79243 Alpha virt. eigenvalues -- 3.79880 3.80871 3.81192 3.81559 3.83395 Alpha virt. eigenvalues -- 3.84113 3.84232 3.84636 3.85982 3.87840 Alpha virt. eigenvalues -- 3.88325 3.89017 3.90205 3.90632 3.91631 Alpha virt. eigenvalues -- 3.92365 3.93123 3.94558 3.95920 3.96184 Alpha virt. eigenvalues -- 3.96777 3.97704 3.98724 3.99027 3.99778 Alpha virt. eigenvalues -- 4.00726 4.02820 4.03707 4.03909 4.04494 Alpha virt. eigenvalues -- 4.05394 4.06962 4.08090 4.08854 4.09369 Alpha virt. eigenvalues -- 4.09951 4.11257 4.12582 4.12786 4.14717 Alpha virt. eigenvalues -- 4.15130 4.16192 4.16653 4.16999 4.17792 Alpha virt. eigenvalues -- 4.19319 4.19911 4.20341 4.20918 4.22115 Alpha virt. eigenvalues -- 4.22614 4.23443 4.24392 4.24811 4.25623 Alpha virt. eigenvalues -- 4.26326 4.27100 4.27507 4.27735 4.28097 Alpha virt. eigenvalues -- 4.29344 4.30853 4.31530 4.32553 4.33869 Alpha virt. eigenvalues -- 4.34251 4.35766 4.36686 4.37741 4.40702 Alpha virt. eigenvalues -- 4.41897 4.43284 4.46446 4.48484 4.49280 Alpha virt. eigenvalues -- 4.49964 4.53799 4.55279 4.59217 4.59633 Alpha virt. eigenvalues -- 4.60569 4.62424 4.64183 4.64486 4.65774 Alpha virt. eigenvalues -- 4.66601 4.67752 4.70413 4.71782 4.71813 Alpha virt. eigenvalues -- 4.72813 4.73367 4.73865 4.74900 4.75816 Alpha virt. eigenvalues -- 4.78848 4.81525 4.82823 4.83826 4.84818 Alpha virt. eigenvalues -- 4.86446 4.88213 4.89552 4.90619 4.91846 Alpha virt. eigenvalues -- 4.92302 4.93366 4.93708 4.96079 4.96546 Alpha virt. eigenvalues -- 4.97913 4.98309 5.00049 5.02439 5.04248 Alpha virt. eigenvalues -- 5.05572 5.06915 5.09295 5.10762 5.11282 Alpha virt. eigenvalues -- 5.12773 5.15808 5.19921 5.22295 5.23629 Alpha virt. eigenvalues -- 5.24968 5.25953 5.31824 5.32724 5.33320 Alpha virt. eigenvalues -- 5.34676 5.36711 5.41144 5.43577 5.45085 Alpha virt. eigenvalues -- 5.47964 5.53473 5.54432 5.56331 5.58374 Alpha virt. eigenvalues -- 5.61425 5.62296 5.63023 5.65595 5.68453 Alpha virt. eigenvalues -- 5.70363 5.71899 5.75276 5.75820 5.77916 Alpha virt. eigenvalues -- 5.82182 5.83226 5.83910 5.87545 5.90393 Alpha virt. eigenvalues -- 5.93511 5.95769 5.96469 5.99547 6.08161 Alpha virt. eigenvalues -- 6.08344 6.10019 6.12235 6.14077 6.18608 Alpha virt. eigenvalues -- 6.23723 6.29748 6.36775 6.38962 6.40990 Alpha virt. eigenvalues -- 6.46791 6.56113 6.68681 6.69648 6.72499 Alpha virt. eigenvalues -- 6.73189 6.79246 6.81645 6.85635 6.87314 Alpha virt. eigenvalues -- 6.92182 6.98250 7.05463 7.12775 7.14625 Alpha virt. eigenvalues -- 7.20408 7.23390 7.45499 8.44949 9.12693 Alpha virt. eigenvalues -- 10.85492 11.00091 11.44050 11.69089 11.93883 Alpha virt. eigenvalues -- 12.20676 12.33146 12.55714 12.71828 12.74534 Alpha virt. eigenvalues -- 12.98056 13.05558 13.51408 13.66095 14.47825 Alpha virt. eigenvalues -- 15.22924 15.32900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.551145 0.332300 -0.067241 -0.065050 0.006262 -0.000989 2 O 0.332300 7.807093 0.379065 -0.111708 0.009022 -0.000263 3 C -0.067241 0.379065 5.124548 0.289456 0.005191 -0.045446 4 C -0.065050 -0.111708 0.289456 5.072470 0.384323 -0.040363 5 C 0.006262 0.009022 0.005191 0.384323 5.045687 0.469692 6 C -0.000989 -0.000263 -0.045446 -0.040363 0.469692 4.992159 7 C -0.000738 0.002249 -0.066324 -0.061156 -0.045717 0.428410 8 C 0.005116 -0.038437 0.347841 0.008242 -0.034229 -0.075566 9 H -0.000408 0.001611 -0.036704 0.010800 -0.002048 0.005255 10 C 0.000034 -0.000134 0.003343 -0.001294 0.007364 -0.015857 11 O 0.000001 0.000002 0.004843 0.000089 -0.000129 0.004782 12 C 0.000000 0.000002 0.000357 -0.000184 -0.001382 -0.025832 13 C 0.000000 0.000000 -0.000130 0.000000 0.000132 -0.000640 14 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000263 15 C 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000122 16 C 0.000000 0.000000 0.000000 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 0.000008 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 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 0.000001 0.000005 0.000072 25 H 0.000000 0.000000 -0.000016 0.000000 0.000009 -0.000288 26 H 0.000000 0.000000 -0.000110 -0.000142 0.000544 0.003470 27 H 0.000017 0.000008 -0.001232 0.009022 -0.041451 0.423338 28 H -0.000423 -0.000037 0.009930 -0.052221 0.424934 -0.045796 29 O 0.325668 -0.037414 -0.113691 0.392090 -0.044127 0.004441 30 H 0.407351 -0.027019 0.001919 0.000904 -0.001198 0.000107 31 H 0.393133 -0.057608 0.006451 0.006980 0.004181 -0.000385 7 8 9 10 11 12 1 C -0.000738 0.005116 -0.000408 0.000034 0.000001 0.000000 2 O 0.002249 -0.038437 0.001611 -0.000134 0.000002 0.000002 3 C -0.066324 0.347841 -0.036704 0.003343 0.004843 0.000357 4 C -0.061156 0.008242 0.010800 -0.001294 0.000089 -0.000184 5 C -0.045717 -0.034229 -0.002048 0.007364 -0.000129 -0.001382 6 C 0.428410 -0.075566 0.005255 -0.015857 0.004782 -0.025832 7 C 5.380622 0.351751 -0.061955 0.350201 -0.147059 -0.102475 8 C 0.351751 5.189483 0.409269 -0.063188 0.025291 0.032497 9 H -0.061955 0.409269 0.499841 -0.006639 0.020447 0.003341 10 C 0.350201 -0.063188 -0.006639 4.559321 0.723083 0.298831 11 O -0.147059 0.025291 0.020447 0.723083 7.836199 -0.172354 12 C -0.102475 0.032497 0.003341 0.298831 -0.172354 5.628976 13 C 0.028212 -0.003419 -0.000403 -0.055529 0.024485 0.363351 14 C -0.001092 -0.000008 -0.000003 0.008171 0.003134 -0.068498 15 C 0.000357 -0.000002 0.000000 0.000267 0.000135 -0.023718 16 C 0.000006 0.000000 0.000000 0.000005 0.000000 -0.000890 17 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000089 18 C 0.000000 0.000000 0.000000 -0.000002 -0.000001 -0.000465 19 C -0.000064 0.000001 0.000000 -0.000649 -0.000316 0.012661 20 H -0.000008 0.000000 0.000000 -0.000070 -0.000165 0.001714 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000013 24 H 0.000009 -0.000003 0.000000 0.000476 0.000018 0.001797 25 H 0.005505 -0.000530 -0.000119 -0.006868 0.032161 -0.089721 26 H -0.007008 -0.001473 -0.000125 -0.012112 0.002236 0.363436 27 H -0.060482 0.006099 -0.000073 -0.002300 0.000044 0.006124 28 H 0.007628 -0.002628 0.000036 0.000100 0.000004 0.000007 29 O -0.001662 0.011631 0.000029 -0.000011 0.000000 0.000000 30 H -0.000005 -0.000981 -0.000010 -0.000004 0.000000 0.000000 31 H -0.000014 0.004436 0.000021 0.000016 0.000000 0.000001 13 14 15 16 17 18 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 -0.000130 -0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000132 0.000000 -0.000003 0.000000 0.000000 0.000000 6 C -0.000640 0.000263 -0.000122 -0.000003 0.000000 0.000000 7 C 0.028212 -0.001092 0.000357 0.000006 0.000000 0.000000 8 C -0.003419 -0.000008 -0.000002 0.000000 0.000000 0.000000 9 H -0.000403 -0.000003 0.000000 0.000000 0.000000 0.000000 10 C -0.055529 0.008171 0.000267 0.000005 -0.000001 -0.000002 11 O 0.024485 0.003134 0.000135 0.000000 0.000000 -0.000001 12 C 0.363351 -0.068498 -0.023718 -0.000890 0.000089 -0.000465 13 C 5.111115 0.345465 -0.029930 0.006243 -0.000757 0.008512 14 C 0.345465 5.024828 0.433700 -0.059520 -0.026381 -0.062993 15 C -0.029930 0.433700 4.946180 0.510700 -0.063288 -0.028796 16 C 0.006243 -0.059520 0.510700 4.902139 0.493962 -0.064568 17 C -0.000757 -0.026381 -0.063288 0.493962 4.923133 0.495672 18 C 0.008512 -0.062993 -0.028796 -0.064568 0.495672 4.908597 19 C -0.039682 0.432217 -0.060666 -0.026940 -0.063453 0.502542 20 H 0.004199 -0.067275 0.004133 -0.000791 0.006245 -0.040432 21 H -0.000383 0.008236 -0.001110 0.006254 -0.050500 0.434444 22 H 0.000062 -0.000950 0.006790 -0.049733 0.435751 -0.049654 23 H -0.000098 0.007772 -0.052137 0.435632 -0.048597 0.005873 24 H -0.004408 -0.049938 0.425786 -0.039941 0.005690 -0.000563 25 H 0.424448 -0.039615 0.007041 -0.000030 -0.000099 0.000339 26 H -0.020427 -0.008919 0.001175 -0.000060 -0.000033 0.000021 27 H -0.000640 0.000099 0.000050 0.000001 0.000001 0.000000 28 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 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 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 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 6 C 0.000008 0.000001 0.000000 0.000000 0.000000 0.000072 7 C -0.000064 -0.000008 0.000000 0.000000 0.000000 0.000009 8 C 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000003 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000649 -0.000070 0.000000 0.000000 -0.000001 0.000476 11 O -0.000316 -0.000165 0.000000 0.000000 0.000000 0.000018 12 C 0.012661 0.001714 0.000007 -0.000001 -0.000013 0.001797 13 C -0.039682 0.004199 -0.000383 0.000062 -0.000098 -0.004408 14 C 0.432217 -0.067275 0.008236 -0.000950 0.007772 -0.049938 15 C -0.060666 0.004133 -0.001110 0.006790 -0.052137 0.425786 16 C -0.026940 -0.000791 0.006254 -0.049733 0.435632 -0.039941 17 C -0.063453 0.006245 -0.050500 0.435751 -0.048597 0.005690 18 C 0.502542 -0.040432 0.434444 -0.049654 0.005873 -0.000563 19 C 4.963654 0.435345 -0.049806 0.006771 -0.000887 0.003584 20 H 0.435345 0.555605 -0.008148 -0.000249 0.000061 -0.000294 21 H -0.049806 -0.008148 0.561746 -0.007470 -0.000267 0.000065 22 H 0.006771 -0.000249 -0.007470 0.557473 -0.007421 -0.000268 23 H -0.000887 0.000061 -0.000267 -0.007421 0.563635 -0.007838 24 H 0.003584 -0.000294 0.000065 -0.000268 -0.007838 0.562813 25 H -0.007003 0.001576 -0.000004 -0.000001 0.000012 0.000139 26 H 0.000712 0.000029 0.000000 0.000000 0.000023 0.002315 27 H -0.000001 0.000000 0.000000 0.000000 -0.000001 0.000442 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 29 O 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 0.000017 -0.000423 0.325668 0.407351 2 O 0.000000 0.000000 0.000008 -0.000037 -0.037414 -0.027019 3 C -0.000016 -0.000110 -0.001232 0.009930 -0.113691 0.001919 4 C 0.000000 -0.000142 0.009022 -0.052221 0.392090 0.000904 5 C 0.000009 0.000544 -0.041451 0.424934 -0.044127 -0.001198 6 C -0.000288 0.003470 0.423338 -0.045796 0.004441 0.000107 7 C 0.005505 -0.007008 -0.060482 0.007628 -0.001662 -0.000005 8 C -0.000530 -0.001473 0.006099 -0.002628 0.011631 -0.000981 9 H -0.000119 -0.000125 -0.000073 0.000036 0.000029 -0.000010 10 C -0.006868 -0.012112 -0.002300 0.000100 -0.000011 -0.000004 11 O 0.032161 0.002236 0.000044 0.000004 0.000000 0.000000 12 C -0.089721 0.363436 0.006124 0.000007 0.000000 0.000000 13 C 0.424448 -0.020427 -0.000640 -0.000003 0.000000 0.000000 14 C -0.039615 -0.008919 0.000099 0.000000 0.000000 0.000000 15 C 0.007041 0.001175 0.000050 0.000000 0.000000 0.000000 16 C -0.000030 -0.000060 0.000001 0.000000 0.000000 0.000000 17 C -0.000099 -0.000033 0.000001 0.000000 0.000000 0.000000 18 C 0.000339 0.000021 0.000000 0.000000 0.000000 0.000000 19 C -0.007003 0.000712 -0.000001 0.000000 0.000000 0.000000 20 H 0.001576 0.000029 0.000000 0.000000 0.000000 0.000000 21 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000012 0.000023 -0.000001 0.000000 0.000000 0.000000 24 H 0.000139 0.002315 0.000442 -0.000001 0.000000 0.000000 25 H 0.519659 0.004158 -0.000083 0.000000 0.000000 0.000000 26 H 0.004158 0.524328 -0.005786 0.000028 0.000001 0.000000 27 H -0.000083 -0.005786 0.556418 -0.007890 -0.000096 0.000001 28 H 0.000000 0.000028 -0.007890 0.540952 0.001460 -0.000037 29 O 0.000000 0.000001 -0.000096 0.001460 7.802679 -0.026380 30 H 0.000000 0.000000 0.000001 -0.000037 -0.026380 0.596547 31 H 0.000000 0.000000 -0.000012 0.000106 -0.057572 -0.070430 31 1 C 0.393133 2 O -0.057608 3 C 0.006451 4 C 0.006980 5 C 0.004181 6 C -0.000385 7 C -0.000014 8 C 0.004436 9 H 0.000021 10 C 0.000016 11 O 0.000000 12 C 0.000001 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 H 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 -0.000012 28 H 0.000106 29 O -0.057572 30 H -0.070430 31 H 0.674935 Mulliken charges: 1 1 C 0.113822 2 O -0.258732 3 C 0.157950 4 C 0.157741 5 C -0.187062 6 C -0.080447 7 C 0.000809 8 C -0.171193 9 H 0.157836 10 C 0.213446 11 O -0.356930 12 C -0.227659 13 C -0.159778 14 C 0.121307 15 C -0.076541 16 C -0.112468 17 C -0.107435 18 C -0.108524 19 C -0.108030 20 H 0.108522 21 H 0.106935 22 H 0.108899 23 H 0.104252 24 H 0.100043 25 H 0.149328 26 H 0.153718 27 H 0.118385 28 H 0.123851 29 O -0.257044 30 H 0.119236 31 H 0.095762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328820 2 O -0.258732 3 C 0.157950 4 C 0.157741 5 C -0.063212 6 C 0.037938 7 C 0.000809 8 C -0.013357 10 C 0.213446 11 O -0.356930 12 C -0.073941 13 C -0.010449 14 C 0.121307 15 C 0.023501 16 C -0.008216 17 C 0.001463 18 C -0.001589 19 C 0.000493 29 O -0.257044 Electronic spatial extent (au): = 8572.7172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3046 Y= 2.9723 Z= 0.3781 Tot= 3.0117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1804 YY= -109.6726 ZZ= -114.3165 XY= 0.2952 XZ= -1.9923 YZ= -0.5477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.5428 YY= -8.9494 ZZ= -13.5934 XY= 0.2952 XZ= -1.9923 YZ= -0.5477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.6897 YYY= 20.7543 ZZZ= -1.3663 XYY= 19.0469 XXY= -8.6846 XXZ= 11.4604 XZZ= -33.1979 YZZ= -4.1278 YYZ= -0.1610 XYZ= -7.4643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8532.2980 YYYY= -961.1578 ZZZZ= -158.8077 XXXY= 54.8730 XXXZ= -21.1463 YYYX= 2.8619 YYYZ= 3.5664 ZZZX= 11.3827 ZZZY= -0.1029 XXYY= -1864.2070 XXZZ= -1866.7525 YYZZ= -196.2734 XXYZ= -54.6817 YYXZ= -7.6813 ZZXY= -6.8362 N-N= 1.227407905221D+03 E-N=-4.416672548213D+03 KE= 8.373009200289D+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 0.001107284 -0.002959970 0.004440239 2 8 0.008474420 0.000495409 -0.010485005 3 6 -0.000495368 -0.000529547 0.004828284 4 6 0.001636093 -0.002638096 -0.001771108 5 6 -0.003572056 0.001233693 0.003011510 6 6 -0.006144056 0.002271669 0.003731756 7 6 0.000509760 -0.002055017 -0.007222884 8 6 0.002260800 -0.001489538 -0.006595773 9 1 0.001521505 -0.000623297 -0.002569604 10 6 -0.014156184 0.013020773 0.018735763 11 8 0.015041934 -0.013138027 -0.020480182 12 6 0.007859269 0.001982433 0.010823306 13 6 -0.008327542 -0.002442509 -0.011630539 14 6 0.006975257 -0.000722145 0.003904233 15 6 0.001664241 0.001790233 0.004883918 16 6 -0.003040685 0.002245723 0.002146918 17 6 -0.005699908 0.001584982 -0.001627597 18 6 -0.000549523 -0.001801284 -0.003939994 19 6 0.002405042 -0.003006347 -0.003930830 20 1 0.002012772 -0.001638038 -0.001592543 21 1 -0.000956394 -0.001016826 -0.002701589 22 1 -0.002753100 0.000604492 -0.000896071 23 1 -0.001747504 0.001697173 0.001833297 24 1 0.001074142 0.000991339 0.002679001 25 1 0.001749020 -0.001588794 -0.001483086 26 1 -0.001910558 0.001298928 0.001184742 27 1 -0.002682518 -0.000193588 -0.000053808 28 1 -0.002165554 0.000731797 0.002406806 29 8 -0.000677728 0.006351340 0.011925682 30 1 0.000806038 0.001287172 0.000218945 31 1 -0.000218897 -0.001744134 0.000226212 ------------------------------------------------------------------- Cartesian Forces: Max 0.020480182 RMS 0.005531237 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 0.028603944 RMS 0.003730848 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 --- 0.00859 0.00939 0.01018 0.01280 0.01571 Eigenvalues --- 0.01659 0.01789 0.01906 0.02003 0.02021 Eigenvalues --- 0.02031 0.02046 0.02091 0.02101 0.02107 Eigenvalues --- 0.02129 0.02141 0.02147 0.02150 0.02166 Eigenvalues --- 0.02170 0.02190 0.02205 0.02242 0.02288 Eigenvalues --- 0.02767 0.07682 0.10044 0.11651 0.11857 Eigenvalues --- 0.15987 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22443 Eigenvalues --- 0.23414 0.23470 0.23581 0.24389 0.24727 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.33124 Eigenvalues --- 0.34128 0.34458 0.34865 0.35133 0.35163 Eigenvalues --- 0.35290 0.35308 0.35324 0.35335 0.35487 Eigenvalues --- 0.35522 0.35601 0.35631 0.36579 0.36826 Eigenvalues --- 0.38823 0.41124 0.41395 0.41814 0.41867 Eigenvalues --- 0.44667 0.44903 0.45164 0.45487 0.46387 Eigenvalues --- 0.46732 0.46995 0.47883 0.49176 0.49786 Eigenvalues --- 0.55293 0.89228 RFO step: Lambda=-4.15706733D-03 EMin= 8.58616773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02117263 RMS(Int)= 0.00009552 Iteration 2 RMS(Cart)= 0.00022505 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71129 -0.00926 0.00000 -0.02218 -0.02218 2.68911 R2 2.70970 -0.00647 0.00000 -0.01537 -0.01538 2.69431 R3 2.05459 -0.00142 0.00000 -0.00400 -0.00400 2.05059 R4 2.07115 -0.00170 0.00000 -0.00492 -0.00492 2.06622 R5 2.59903 -0.00533 0.00000 -0.01063 -0.01062 2.58841 R6 2.63556 -0.00659 0.00000 -0.01456 -0.01455 2.62101 R7 2.59892 -0.00938 0.00000 -0.01865 -0.01865 2.58027 R8 2.60880 -0.00858 0.00000 -0.01731 -0.01731 2.59149 R9 2.59660 -0.00856 0.00000 -0.01722 -0.01723 2.57937 R10 2.65027 -0.00623 0.00000 -0.01363 -0.01363 2.63664 R11 2.04892 -0.00328 0.00000 -0.00913 -0.00913 2.03978 R12 2.65382 -0.01136 0.00000 -0.02510 -0.02509 2.62873 R13 2.04711 -0.00266 0.00000 -0.00739 -0.00739 2.03971 R14 2.66761 -0.00598 0.00000 -0.01360 -0.01360 2.65401 R15 2.82135 -0.00199 0.00000 -0.00594 -0.00594 2.81541 R16 2.04835 -0.00305 0.00000 -0.00849 -0.00849 2.03986 R17 2.33291 -0.02860 0.00000 -0.03191 -0.03191 2.30100 R18 2.79864 -0.00129 0.00000 -0.00369 -0.00369 2.79495 R19 2.54873 -0.01461 0.00000 -0.02622 -0.02622 2.52250 R20 2.04662 -0.00243 0.00000 -0.00674 -0.00674 2.03988 R21 2.76110 -0.00058 0.00000 -0.00156 -0.00156 2.75954 R22 2.05894 -0.00275 0.00000 -0.00781 -0.00781 2.05113 R23 2.65776 -0.00803 0.00000 -0.01784 -0.01784 2.63992 R24 2.65562 -0.00852 0.00000 -0.01882 -0.01882 2.63679 R25 2.62833 -0.00846 0.00000 -0.01781 -0.01781 2.61052 R26 2.05153 -0.00305 0.00000 -0.00855 -0.00855 2.04298 R27 2.64285 -0.00800 0.00000 -0.01733 -0.01733 2.62552 R28 2.05207 -0.00306 0.00000 -0.00856 -0.00856 2.04351 R29 2.63633 -0.00848 0.00000 -0.01810 -0.01810 2.61823 R30 2.05134 -0.00296 0.00000 -0.00828 -0.00828 2.04306 R31 2.63283 -0.00754 0.00000 -0.01594 -0.01594 2.61689 R32 2.05178 -0.00304 0.00000 -0.00850 -0.00850 2.04328 R33 2.05411 -0.00303 0.00000 -0.00851 -0.00851 2.04560 A1 1.87568 -0.00315 0.00000 -0.01022 -0.01030 1.86537 A2 1.90751 0.00123 0.00000 0.00647 0.00650 1.91401 A3 1.90432 0.00063 0.00000 0.00075 0.00076 1.90507 A4 1.90596 0.00137 0.00000 0.00667 0.00667 1.91263 A5 1.90289 0.00034 0.00000 -0.00079 -0.00075 1.90213 A6 1.96536 -0.00057 0.00000 -0.00330 -0.00330 1.96206 A7 1.81416 0.00278 0.00000 0.01437 0.01430 1.82846 A8 1.90963 -0.00139 0.00000 -0.00464 -0.00467 1.90496 A9 2.23782 0.00251 0.00000 0.00966 0.00966 2.24748 A10 2.13463 -0.00111 0.00000 -0.00458 -0.00458 2.13005 A11 2.12817 0.00041 0.00000 0.00179 0.00178 2.12995 A12 1.91302 -0.00126 0.00000 -0.00467 -0.00472 1.90830 A13 2.24098 0.00087 0.00000 0.00341 0.00340 2.24438 A14 2.03535 -0.00005 0.00000 -0.00009 -0.00009 2.03526 A15 2.12194 -0.00045 0.00000 -0.00288 -0.00288 2.11906 A16 2.12590 0.00051 0.00000 0.00297 0.00296 2.12887 A17 2.12413 -0.00008 0.00000 -0.00038 -0.00038 2.12376 A18 2.06397 0.00008 0.00000 0.00049 0.00048 2.06445 A19 2.09435 0.00001 0.00000 0.00005 0.00004 2.09439 A20 2.10477 0.00008 0.00000 0.00010 0.00010 2.10487 A21 2.14038 -0.00008 0.00000 -0.00023 -0.00024 2.14014 A22 2.03782 -0.00001 0.00000 0.00004 0.00004 2.03786 A23 2.03932 0.00076 0.00000 0.00315 0.00316 2.04247 A24 2.14792 -0.00051 0.00000 -0.00240 -0.00241 2.14551 A25 2.09595 -0.00024 0.00000 -0.00074 -0.00075 2.09520 A26 2.09120 -0.00040 0.00000 -0.00165 -0.00176 2.08944 A27 2.07938 0.00054 0.00000 0.00205 0.00194 2.08132 A28 2.11257 -0.00014 0.00000 -0.00061 -0.00072 2.11185 A29 2.09375 -0.00138 0.00000 -0.00618 -0.00618 2.08757 A30 2.08234 -0.00024 0.00000 -0.00260 -0.00260 2.07975 A31 2.10676 0.00162 0.00000 0.00875 0.00875 2.11552 A32 2.21501 0.00109 0.00000 0.00485 0.00485 2.21986 A33 2.02981 -0.00013 0.00000 0.00009 0.00009 2.02989 A34 2.03837 -0.00096 0.00000 -0.00494 -0.00494 2.03343 A35 2.15167 -0.00058 0.00000 -0.00232 -0.00232 2.14934 A36 2.06522 0.00066 0.00000 0.00254 0.00254 2.06776 A37 2.06630 -0.00008 0.00000 -0.00022 -0.00022 2.06608 A38 2.10447 0.00028 0.00000 0.00121 0.00121 2.10568 A39 2.09545 0.00000 0.00000 0.00028 0.00028 2.09573 A40 2.08326 -0.00029 0.00000 -0.00149 -0.00149 2.08177 A41 2.10183 -0.00039 0.00000 -0.00189 -0.00189 2.09994 A42 2.08823 0.00032 0.00000 0.00171 0.00170 2.08993 A43 2.09312 0.00007 0.00000 0.00019 0.00019 2.09331 A44 2.08752 0.00048 0.00000 0.00202 0.00202 2.08954 A45 2.09660 -0.00023 0.00000 -0.00094 -0.00094 2.09565 A46 2.09907 -0.00025 0.00000 -0.00107 -0.00107 2.09799 A47 2.09419 -0.00036 0.00000 -0.00158 -0.00158 2.09261 A48 2.09707 0.00019 0.00000 0.00085 0.00085 2.09792 A49 2.09192 0.00017 0.00000 0.00074 0.00074 2.09266 A50 2.11206 0.00007 0.00000 0.00047 0.00047 2.11252 A51 2.07340 0.00019 0.00000 0.00111 0.00111 2.07451 A52 2.09773 -0.00026 0.00000 -0.00158 -0.00158 2.09615 A53 1.81390 0.00337 0.00000 0.01584 0.01578 1.82968 D1 0.40352 -0.00102 0.00000 -0.02174 -0.02166 0.38186 D2 2.46985 -0.00049 0.00000 -0.01606 -0.01606 2.45379 D3 -1.65741 0.00001 0.00000 -0.01548 -0.01544 -1.67285 D4 -0.40205 0.00078 0.00000 0.02280 0.02277 -0.37927 D5 -2.46937 0.00035 0.00000 0.01724 0.01727 -2.45210 D6 1.65981 -0.00004 0.00000 0.01755 0.01755 1.67736 D7 -0.25019 -0.00004 0.00000 0.00946 0.00953 -0.24067 D8 2.94162 -0.00020 0.00000 -0.00044 -0.00044 2.94118 D9 -3.09477 -0.00026 0.00000 -0.00886 -0.00883 -3.10360 D10 0.00223 0.00004 0.00000 0.00283 0.00282 0.00506 D11 0.00014 0.00001 0.00000 0.00084 0.00082 0.00096 D12 3.09714 0.00031 0.00000 0.01252 0.01248 3.10962 D13 3.08311 0.00016 0.00000 0.00869 0.00875 3.09186 D14 -0.05534 0.00008 0.00000 0.00546 0.00550 -0.04984 D15 -0.00243 -0.00003 0.00000 -0.00243 -0.00243 -0.00486 D16 -3.14089 -0.00011 0.00000 -0.00567 -0.00567 3.13662 D17 0.00258 0.00000 0.00000 0.00090 0.00093 0.00350 D18 -3.13901 0.00004 0.00000 0.00250 0.00251 -3.13650 D19 -3.08541 -0.00030 0.00000 -0.01291 -0.01292 -3.09833 D20 0.05619 -0.00026 0.00000 -0.01131 -0.01133 0.04486 D21 0.24690 -0.00026 0.00000 -0.01438 -0.01446 0.23243 D22 -2.94298 0.00005 0.00000 -0.00181 -0.00189 -2.94488 D23 -0.00300 0.00000 0.00000 -0.00096 -0.00097 -0.00397 D24 -3.10341 -0.00012 0.00000 -0.00538 -0.00538 -3.10880 D25 3.13859 -0.00004 0.00000 -0.00257 -0.00257 3.13602 D26 0.03817 -0.00017 0.00000 -0.00698 -0.00698 0.03119 D27 0.00076 -0.00001 0.00000 -0.00067 -0.00067 0.00009 D28 -3.11806 0.00008 0.00000 0.00443 0.00444 -3.11362 D29 3.10047 0.00012 0.00000 0.00383 0.00382 3.10430 D30 -0.01835 0.00021 0.00000 0.00894 0.00894 -0.00941 D31 0.00197 0.00002 0.00000 0.00233 0.00234 0.00431 D32 3.14052 0.00010 0.00000 0.00546 0.00549 -3.13718 D33 3.12208 -0.00007 0.00000 -0.00249 -0.00248 3.11960 D34 -0.02255 0.00002 0.00000 0.00065 0.00066 -0.02189 D35 2.87655 0.00013 0.00000 0.01071 0.01070 2.88725 D36 -0.27413 -0.00023 0.00000 -0.01607 -0.01607 -0.29020 D37 -0.24309 0.00022 0.00000 0.01562 0.01562 -0.22746 D38 2.88941 -0.00014 0.00000 -0.01115 -0.01114 2.87827 D39 3.03734 0.00012 0.00000 0.00945 0.00945 3.04679 D40 -0.13148 0.00011 0.00000 0.00846 0.00846 -0.12302 D41 -0.11346 -0.00024 0.00000 -0.01767 -0.01767 -0.13113 D42 3.00090 -0.00026 0.00000 -0.01866 -0.01867 2.98224 D43 3.12314 -0.00006 0.00000 -0.00199 -0.00199 3.12115 D44 -0.01848 -0.00002 0.00000 -0.00035 -0.00035 -0.01883 D45 0.00917 -0.00002 0.00000 -0.00079 -0.00079 0.00838 D46 -3.13245 0.00002 0.00000 0.00085 0.00085 -3.13160 D47 -0.01391 -0.00008 0.00000 -0.00501 -0.00501 -0.01893 D48 3.12867 -0.00004 0.00000 -0.00297 -0.00297 3.12570 D49 3.12770 -0.00012 0.00000 -0.00666 -0.00665 3.12105 D50 -0.01290 -0.00008 0.00000 -0.00461 -0.00461 -0.01751 D51 3.14110 0.00007 0.00000 0.00292 0.00292 -3.13916 D52 -0.00276 0.00005 0.00000 0.00207 0.00207 -0.00069 D53 -0.00148 0.00002 0.00000 0.00088 0.00088 -0.00060 D54 3.13785 0.00000 0.00000 0.00003 0.00003 3.13788 D55 -3.14132 -0.00005 0.00000 -0.00205 -0.00205 3.13981 D56 0.00086 -0.00004 0.00000 -0.00176 -0.00177 -0.00090 D57 0.00121 0.00000 0.00000 -0.00010 -0.00010 0.00111 D58 -3.13979 0.00000 0.00000 0.00018 0.00018 -3.13961 D59 0.00087 -0.00003 0.00000 -0.00101 -0.00101 -0.00014 D60 3.14080 -0.00001 0.00000 -0.00047 -0.00047 3.14033 D61 -3.13847 -0.00001 0.00000 -0.00017 -0.00017 -3.13864 D62 0.00146 0.00001 0.00000 0.00037 0.00037 0.00183 D63 0.00004 0.00001 0.00000 0.00035 0.00035 0.00039 D64 3.14120 -0.00002 0.00000 -0.00061 -0.00061 3.14059 D65 -3.13988 -0.00001 0.00000 -0.00019 -0.00019 -3.14007 D66 0.00128 -0.00003 0.00000 -0.00115 -0.00115 0.00013 D67 -0.00031 0.00001 0.00000 0.00042 0.00042 0.00011 D68 3.14071 -0.00001 0.00000 -0.00050 -0.00050 3.14020 D69 -3.14147 0.00004 0.00000 0.00138 0.00138 -3.14009 D70 -0.00045 0.00001 0.00000 0.00046 0.00046 0.00001 D71 -0.00032 -0.00001 0.00000 -0.00055 -0.00055 -0.00087 D72 3.14067 -0.00002 0.00000 -0.00083 -0.00083 3.13984 D73 -3.14135 0.00001 0.00000 0.00038 0.00038 -3.14097 D74 -0.00036 0.00000 0.00000 0.00009 0.00009 -0.00027 Item Value Threshold Converged? Maximum Force 0.028604 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 0.067403 0.001800 NO RMS Displacement 0.021181 0.001200 NO Predicted change in Energy=-2.106551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002076 -0.007248 0.025143 2 8 0 0.019977 -0.004440 1.448041 3 6 0 1.348773 -0.005385 1.780395 4 6 0 2.098456 -0.320824 0.656929 5 6 0 3.463998 -0.438250 0.703030 6 6 0 4.067850 -0.228185 1.943175 7 6 0 3.322758 0.089054 3.074217 8 6 0 1.925381 0.208265 2.999513 9 1 0 1.356371 0.458817 3.881928 10 6 0 3.948484 0.351735 4.400535 11 8 0 3.294829 0.878302 5.282636 12 6 0 5.344565 -0.074863 4.638200 13 6 0 5.948382 0.252316 5.782832 14 6 0 7.303583 -0.099354 6.197795 15 6 0 8.164234 -0.875330 5.417598 16 6 0 9.436195 -1.179562 5.862458 17 6 0 9.877471 -0.716027 7.095643 18 6 0 9.035541 0.054479 7.881207 19 6 0 7.760526 0.358178 7.434247 20 1 0 7.099433 0.958544 8.046042 21 1 0 9.370510 0.418209 8.842776 22 1 0 10.873392 -0.957288 7.440315 23 1 0 10.089905 -1.782384 5.247109 24 1 0 7.837249 -1.247109 4.456538 25 1 0 5.365868 0.843984 6.481921 26 1 0 5.847467 -0.669205 3.890488 27 1 0 5.144090 -0.283480 2.003926 28 1 0 4.037994 -0.679640 -0.178660 29 8 0 1.262237 -0.518047 -0.403689 30 1 0 -0.792760 -0.655697 -0.328765 31 1 0 -0.106414 1.019672 -0.334277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423014 0.000000 3 C 2.212353 1.369730 0.000000 4 C 2.211853 2.246338 1.386976 0.000000 5 C 3.553899 3.550284 2.412937 1.371357 0.000000 6 C 4.500909 4.084177 2.733042 2.354045 1.395251 7 C 4.509219 3.682602 2.362099 2.740474 2.433214 8 C 3.548581 2.466348 1.365420 2.407819 2.838866 9 H 4.114137 2.815024 2.152204 3.399876 3.918191 10 C 5.903140 4.927195 3.708256 4.229601 3.811869 11 O 6.266391 5.119376 4.102893 4.926092 4.768094 12 C 7.058828 6.207521 4.913067 5.142785 4.376545 13 C 8.281118 7.348627 6.102648 6.436249 5.696792 14 C 9.561492 8.695981 7.414986 7.605498 6.711908 15 C 9.821047 9.101909 7.774095 7.730789 6.671612 16 C 11.155768 10.465809 9.135005 9.037554 7.926940 17 C 12.166255 11.382968 10.074501 10.105756 9.059542 18 C 11.971844 11.075626 9.813760 10.022684 9.100061 19 C 10.734147 9.791949 8.556214 8.857320 8.025194 20 H 10.753606 9.725207 8.559064 9.013631 8.311874 21 H 12.872422 11.928672 10.696024 10.974381 10.093358 22 H 13.193667 12.434303 11.120214 11.109406 10.027937 23 H 11.497144 10.908595 9.569912 9.331086 8.146042 24 H 9.086498 8.467882 7.127688 6.944694 5.819656 25 H 8.437111 7.391773 6.242020 6.779623 6.217460 26 H 7.039011 6.353511 5.013122 4.963099 3.986747 27 H 5.516538 5.161725 3.812050 3.330417 2.130491 28 H 4.096618 4.387085 3.394764 2.142140 1.079406 29 O 1.425769 2.288211 2.245113 1.364942 2.465551 30 H 1.085127 2.059543 3.075326 3.072924 4.385416 31 H 1.093398 2.059476 2.764082 2.764213 3.993668 6 7 8 9 10 6 C 0.000000 7 C 1.391064 0.000000 8 C 2.428274 1.404441 0.000000 9 H 3.403359 2.157730 1.079447 0.000000 10 C 2.527681 1.489850 2.465034 2.645651 0.000000 11 O 3.601926 2.345380 2.745358 2.428079 1.217637 12 C 2.986079 2.561369 3.802141 4.094197 1.479024 13 C 4.302353 3.775864 4.892172 4.974197 2.433150 14 C 5.346808 5.063517 6.264878 6.406569 3.832795 15 C 5.410246 5.464555 6.778245 7.105296 4.506956 16 C 6.714538 6.837966 8.156890 8.478817 5.881927 17 C 7.780592 7.732030 8.992683 9.182449 6.599743 18 C 7.747133 7.466206 8.626063 8.667605 6.171028 19 C 6.643158 6.227044 7.330639 7.324090 4.871870 20 H 6.916921 6.303834 7.266442 7.111422 4.856585 21 H 8.725854 8.364205 9.466666 9.425396 7.009729 22 H 8.778697 8.784629 10.057144 10.258711 7.675165 23 H 7.042489 7.349695 8.699070 9.119282 6.556539 24 H 4.643658 4.906808 6.260289 6.726227 4.204988 25 H 4.840930 4.044337 4.936421 4.794202 2.565824 26 H 2.674614 2.759603 4.116619 4.630599 2.215536 27 H 1.079370 2.145123 3.404863 4.292402 2.752582 28 H 2.169537 3.418137 3.918200 4.997556 4.694760 29 O 3.669231 4.087805 3.542467 4.396548 5.572522 30 H 5.382380 5.391886 4.383167 4.857041 6.772045 31 H 4.916139 4.923729 3.987572 4.497854 6.269512 11 12 13 14 15 11 O 0.000000 12 C 2.350582 0.000000 13 C 2.771894 1.334850 0.000000 14 C 4.226515 2.504134 1.460286 0.000000 15 C 5.177310 3.032943 2.512963 1.396985 0.000000 16 C 6.502874 4.411418 3.771135 2.413988 1.381428 17 C 7.011423 5.195898 4.254281 2.794873 2.403414 18 C 6.355079 4.914990 3.738030 2.420169 2.773643 19 C 4.984216 3.720521 2.454026 1.395330 2.398208 20 H 4.702963 3.969997 2.635487 2.139355 3.377220 21 H 7.056925 5.842073 4.593663 3.396467 3.854893 22 H 8.090709 6.260866 5.335365 3.876008 3.381958 23 H 7.297504 5.079828 4.645344 3.391163 2.135421 24 H 5.082655 2.760549 2.752299 2.152700 1.081099 25 H 2.393462 2.060107 1.085412 2.173788 3.452489 26 H 3.293754 1.079456 2.107214 2.787234 2.782438 27 H 3.939472 2.650116 3.900525 4.720790 4.596163 28 H 5.727585 5.027427 6.329101 7.187489 6.955735 29 O 6.198025 6.502496 7.799131 8.958390 9.036182 30 H 7.109807 7.916746 9.144348 10.414234 10.644091 31 H 6.567965 7.459002 8.641089 9.941240 10.250791 16 17 18 19 20 16 C 0.000000 17 C 1.389365 0.000000 18 C 2.399736 1.385509 0.000000 19 C 2.764604 2.397921 1.384800 0.000000 20 H 3.847076 3.380080 2.143133 1.082486 0.000000 21 H 3.382231 2.143822 1.081258 2.140002 2.466686 22 H 2.145827 1.081140 2.143771 3.379411 4.275522 23 H 1.081381 2.144604 3.379974 3.845983 4.928452 24 H 2.130212 3.377785 3.854659 3.383724 4.277127 25 H 4.587596 4.812988 4.005974 2.622465 2.337701 26 H 4.126512 5.149383 5.158815 4.156145 4.635258 27 H 5.840668 6.965456 7.056915 6.061836 6.470947 28 H 8.116995 9.328253 9.511881 8.537604 8.927585 29 O 10.320648 11.423722 11.375040 10.219039 10.375505 30 H 11.968175 12.999204 12.825892 11.595301 11.620235 31 H 11.588682 12.565601 12.328874 11.075933 11.052498 21 22 23 24 25 21 H 0.000000 22 H 2.473367 0.000000 23 H 4.276560 2.470787 0.000000 24 H 4.935916 4.266742 2.446627 0.000000 25 H 4.668200 5.873323 5.544285 3.818713 0.000000 26 H 6.174096 6.159885 4.591064 2.147933 3.039277 27 H 8.069999 7.926743 6.101315 3.767889 4.623073 28 H 10.536951 10.239558 8.202478 6.020085 6.960461 29 O 12.333604 12.413525 10.557356 8.208782 8.130592 30 H 13.731806 14.019581 12.279747 9.885643 9.303933 31 H 13.205763 13.598118 11.956936 9.549450 8.742842 26 27 28 29 30 26 H 0.000000 27 H 2.050034 0.000000 28 H 4.453344 2.478724 0.000000 29 O 6.283879 4.573883 2.789547 0.000000 30 H 7.867331 6.389537 4.833145 2.060965 0.000000 31 H 7.493307 5.893487 4.481963 2.059759 1.810514 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 -5.883782 0.069872 0.003683 2 8 0 -4.980742 -0.945752 -0.418211 3 6 0 -3.736065 -0.434288 -0.162581 4 6 0 -3.845808 0.925247 0.089060 5 6 0 -2.748655 1.710552 0.334355 6 6 0 -1.507302 1.073859 0.314517 7 6 0 -1.389285 -0.289264 0.063469 8 6 0 -2.529197 -1.072670 -0.180110 9 1 0 -2.427596 -2.130436 -0.369883 10 6 0 -0.078224 -0.996869 0.071641 11 8 0 -0.049213 -2.213500 0.111742 12 6 0 1.169565 -0.207601 -0.015497 13 6 0 2.348516 -0.822756 0.100611 14 6 0 3.673471 -0.214454 0.017555 15 6 0 3.875401 1.146256 -0.225880 16 6 0 5.152990 1.666896 -0.296905 17 6 0 6.257301 0.841205 -0.126412 18 6 0 6.073460 -0.510591 0.115427 19 6 0 4.792188 -1.031228 0.185778 20 1 0 4.644791 -2.087173 0.372944 21 1 0 6.927375 -1.160489 0.248016 22 1 0 7.255420 1.252711 -0.183717 23 1 0 5.292460 2.722220 -0.487228 24 1 0 3.028219 1.803541 -0.363843 25 1 0 2.317189 -1.893677 0.274580 26 1 0 1.108441 0.854452 -0.198618 27 1 0 -0.628189 1.660188 0.534557 28 1 0 -2.846121 2.766917 0.533627 29 8 0 -5.156608 1.296263 0.004098 30 1 0 -6.710321 0.137305 -0.696165 31 1 0 -6.216618 -0.146640 1.022438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4865613 0.1260452 0.1168364 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 1233.8973368334 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= 3.07D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000211 0.000083 0.000026 Ang= 0.03 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) = -842.532033491 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.002048129 -0.000855069 0.003205027 2 8 0.001254994 0.000599816 -0.002155988 3 6 -0.003226256 0.000142951 0.002775368 4 6 -0.000419721 -0.001631946 -0.004172000 5 6 -0.000174606 -0.000224866 -0.001268149 6 6 0.000211524 0.000597953 0.001518415 7 6 0.001469787 -0.000196398 -0.002100719 8 6 -0.000786575 0.000148890 -0.000288594 9 1 -0.000100113 0.000077446 0.000186590 10 6 -0.006020590 0.001188337 0.005594231 11 8 0.002540028 -0.000788987 -0.003009475 12 6 0.003490149 -0.000263382 0.000250166 13 6 -0.001367470 -0.000031133 -0.001484028 14 6 0.000769165 0.000293912 0.001293584 15 6 -0.000666453 -0.000126423 -0.000591301 16 6 0.000685658 -0.000637707 -0.000667643 17 6 0.000629852 -0.000078190 0.000334267 18 6 0.000739543 0.000170172 0.000897341 19 6 -0.000940654 0.000308249 -0.000256604 20 1 -0.000045706 0.000123252 0.000166147 21 1 0.000022893 0.000054737 0.000081367 22 1 0.000210854 -0.000071102 0.000063849 23 1 0.000128778 -0.000083279 -0.000037012 24 1 -0.000107948 -0.000055550 -0.000211793 25 1 0.000270145 0.000075540 0.000456497 26 1 -0.000256969 -0.000057619 -0.000393559 27 1 0.000241635 -0.000182345 -0.000037528 28 1 -0.000059592 -0.000074632 -0.000217783 29 8 0.000587483 0.001457718 0.001290140 30 1 -0.000260554 -0.000095366 -0.000300456 31 1 -0.000867412 0.000215019 -0.000920360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020590 RMS 0.001420439 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 0.003885914 RMS 0.000697208 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= -2.09D-03 DEPred=-2.11D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4783D-01 Trust test= 9.93D-01 RLast= 1.16D-01 DXMaxT set to 3.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00859 0.00968 0.01018 0.01280 0.01523 Eigenvalues --- 0.01660 0.01789 0.01912 0.02002 0.02022 Eigenvalues --- 0.02031 0.02044 0.02091 0.02097 0.02106 Eigenvalues --- 0.02129 0.02141 0.02145 0.02150 0.02166 Eigenvalues --- 0.02170 0.02190 0.02204 0.02240 0.02287 Eigenvalues --- 0.02767 0.07723 0.10059 0.11579 0.11802 Eigenvalues --- 0.15911 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.21947 0.22000 0.22000 0.22044 0.22446 Eigenvalues --- 0.23414 0.23469 0.23480 0.24434 0.24714 Eigenvalues --- 0.24962 0.24990 0.24991 0.25061 0.32928 Eigenvalues --- 0.33789 0.34146 0.34893 0.35133 0.35184 Eigenvalues --- 0.35296 0.35313 0.35330 0.35413 0.35504 Eigenvalues --- 0.35568 0.35620 0.35796 0.35963 0.36915 Eigenvalues --- 0.38796 0.41059 0.41344 0.41789 0.41825 Eigenvalues --- 0.44470 0.45143 0.45194 0.46358 0.46416 Eigenvalues --- 0.46638 0.47802 0.48463 0.48548 0.52048 Eigenvalues --- 0.56744 0.84679 RFO step: Lambda=-4.54880437D-04 EMin= 8.58611928D-03 Quartic linear search produced a step of -0.00351. Iteration 1 RMS(Cart)= 0.04229508 RMS(Int)= 0.00040019 Iteration 2 RMS(Cart)= 0.00138361 RMS(Int)= 0.00018968 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68911 -0.00166 0.00008 -0.00690 -0.00683 2.68227 R2 2.69431 -0.00076 0.00005 -0.00388 -0.00384 2.69047 R3 2.05059 0.00035 0.00001 0.00052 0.00054 2.05113 R4 2.06622 0.00059 0.00002 0.00115 0.00116 2.06739 R5 2.58841 -0.00129 0.00004 -0.00370 -0.00366 2.58476 R6 2.62101 0.00272 0.00005 0.00467 0.00473 2.62573 R7 2.58027 0.00038 0.00007 -0.00127 -0.00121 2.57906 R8 2.59149 0.00026 0.00006 -0.00133 -0.00127 2.59022 R9 2.57937 -0.00218 0.00006 -0.00623 -0.00617 2.57320 R10 2.63664 0.00177 0.00005 0.00222 0.00227 2.63891 R11 2.03978 0.00017 0.00003 -0.00058 -0.00054 2.03924 R12 2.62873 0.00016 0.00009 -0.00279 -0.00269 2.62604 R13 2.03971 0.00025 0.00003 -0.00014 -0.00012 2.03959 R14 2.65401 0.00148 0.00005 0.00167 0.00172 2.65572 R15 2.81541 0.00230 0.00002 0.00622 0.00624 2.82165 R16 2.03986 0.00022 0.00003 -0.00037 -0.00034 2.03952 R17 2.30100 -0.00389 0.00011 -0.00800 -0.00789 2.29311 R18 2.79495 0.00340 0.00001 0.00939 0.00940 2.80435 R19 2.52250 0.00022 0.00009 -0.00261 -0.00252 2.51999 R20 2.03988 0.00018 0.00002 -0.00026 -0.00024 2.03964 R21 2.75954 0.00162 0.00001 0.00419 0.00419 2.76374 R22 2.05113 0.00019 0.00003 -0.00034 -0.00032 2.05081 R23 2.63992 0.00079 0.00006 -0.00033 -0.00027 2.63965 R24 2.63679 0.00049 0.00007 -0.00111 -0.00105 2.63574 R25 2.61052 0.00117 0.00006 0.00043 0.00049 2.61101 R26 2.04298 0.00023 0.00003 -0.00032 -0.00029 2.04269 R27 2.62552 0.00105 0.00006 0.00034 0.00040 2.62592 R28 2.04351 0.00014 0.00003 -0.00060 -0.00057 2.04295 R29 2.61823 0.00091 0.00006 -0.00009 -0.00003 2.61821 R30 2.04306 0.00023 0.00003 -0.00031 -0.00028 2.04278 R31 2.61689 0.00139 0.00006 0.00114 0.00120 2.61809 R32 2.04328 0.00010 0.00003 -0.00068 -0.00065 2.04263 R33 2.04560 0.00020 0.00003 -0.00041 -0.00038 2.04522 A1 1.86537 0.00073 0.00004 0.00394 0.00388 1.86925 A2 1.91401 -0.00005 -0.00002 0.00007 0.00007 1.91408 A3 1.90507 0.00035 0.00000 0.00476 0.00475 1.90983 A4 1.91263 -0.00030 -0.00002 -0.00197 -0.00197 1.91066 A5 1.90213 -0.00003 0.00000 0.00124 0.00124 1.90337 A6 1.96206 -0.00063 0.00001 -0.00742 -0.00742 1.95464 A7 1.82846 0.00034 -0.00005 0.00500 0.00487 1.83333 A8 1.90496 -0.00087 0.00002 -0.00227 -0.00229 1.90266 A9 2.24748 0.00095 -0.00003 0.00338 0.00337 2.25085 A10 2.13005 -0.00008 0.00002 -0.00089 -0.00087 2.12918 A11 2.12995 -0.00021 -0.00001 -0.00062 -0.00063 2.12932 A12 1.90830 -0.00009 0.00002 0.00074 0.00071 1.90901 A13 2.24438 0.00030 -0.00001 0.00010 0.00011 2.24449 A14 2.03526 -0.00008 0.00000 0.00002 0.00001 2.03527 A15 2.11906 -0.00013 0.00001 -0.00138 -0.00137 2.11769 A16 2.12887 0.00021 -0.00001 0.00136 0.00136 2.13022 A17 2.12376 0.00033 0.00000 0.00103 0.00103 2.12479 A18 2.06445 -0.00025 0.00000 -0.00098 -0.00098 2.06347 A19 2.09439 -0.00008 0.00000 0.00005 0.00005 2.09444 A20 2.10487 -0.00007 0.00000 -0.00069 -0.00069 2.10418 A21 2.14014 -0.00013 0.00000 -0.00036 -0.00036 2.13978 A22 2.03786 0.00020 0.00000 0.00100 0.00100 2.03886 A23 2.04247 0.00010 -0.00001 0.00113 0.00112 2.04359 A24 2.14551 -0.00004 0.00001 -0.00058 -0.00057 2.14494 A25 2.09520 -0.00007 0.00000 -0.00056 -0.00055 2.09465 A26 2.08944 0.00102 0.00001 0.00486 0.00348 2.09293 A27 2.08132 -0.00160 -0.00001 -0.00515 -0.00654 2.07479 A28 2.11185 0.00061 0.00000 0.00335 0.00198 2.11383 A29 2.08757 0.00060 0.00002 0.00203 0.00205 2.08962 A30 2.07975 -0.00074 0.00001 -0.00440 -0.00439 2.07536 A31 2.11552 0.00014 -0.00003 0.00241 0.00238 2.11790 A32 2.21986 0.00035 -0.00002 0.00214 0.00212 2.22198 A33 2.02989 0.00033 0.00000 0.00237 0.00237 2.03227 A34 2.03343 -0.00068 0.00002 -0.00452 -0.00450 2.02893 A35 2.14934 -0.00059 0.00001 -0.00256 -0.00255 2.14679 A36 2.06776 0.00050 -0.00001 0.00237 0.00236 2.07012 A37 2.06608 0.00009 0.00000 0.00020 0.00020 2.06628 A38 2.10568 0.00010 0.00000 0.00052 0.00051 2.10619 A39 2.09573 -0.00010 0.00000 -0.00044 -0.00044 2.09529 A40 2.08177 0.00000 0.00001 -0.00007 -0.00007 2.08170 A41 2.09994 -0.00014 0.00001 -0.00077 -0.00076 2.09918 A42 2.08993 0.00014 -0.00001 0.00090 0.00089 2.09083 A43 2.09331 0.00000 0.00000 -0.00013 -0.00013 2.09318 A44 2.08954 -0.00001 -0.00001 0.00035 0.00034 2.08988 A45 2.09565 0.00000 0.00000 -0.00020 -0.00019 2.09546 A46 2.09799 0.00001 0.00000 -0.00015 -0.00015 2.09785 A47 2.09261 -0.00003 0.00001 -0.00021 -0.00020 2.09241 A48 2.09792 0.00004 0.00000 0.00028 0.00028 2.09820 A49 2.09266 -0.00002 0.00000 -0.00007 -0.00008 2.09258 A50 2.11252 -0.00001 0.00000 -0.00008 -0.00008 2.11244 A51 2.07451 0.00010 0.00000 0.00076 0.00076 2.07527 A52 2.09615 -0.00008 0.00001 -0.00068 -0.00067 2.09548 A53 1.82968 0.00003 -0.00006 0.00371 0.00355 1.83323 D1 0.38186 -0.00014 0.00008 -0.02273 -0.02267 0.35919 D2 2.45379 -0.00011 0.00006 -0.02279 -0.02275 2.43105 D3 -1.67285 -0.00069 0.00005 -0.02887 -0.02882 -1.70167 D4 -0.37927 0.00018 -0.00008 0.02396 0.02389 -0.35538 D5 -2.45210 -0.00002 -0.00006 0.02270 0.02265 -2.42945 D6 1.67736 0.00098 -0.00006 0.03239 0.03232 1.70969 D7 -0.24067 0.00022 -0.00003 0.01336 0.01332 -0.22735 D8 2.94118 0.00010 0.00000 0.00704 0.00703 2.94822 D9 -3.10360 -0.00011 0.00003 -0.00458 -0.00453 -3.10814 D10 0.00506 -0.00001 -0.00001 0.00162 0.00162 0.00668 D11 0.00096 0.00003 0.00000 0.00135 0.00135 0.00231 D12 3.10962 0.00012 -0.00004 0.00755 0.00750 3.11713 D13 3.09186 0.00006 -0.00003 0.00364 0.00361 3.09547 D14 -0.04984 0.00007 -0.00002 0.00401 0.00400 -0.04584 D15 -0.00486 -0.00006 0.00001 -0.00339 -0.00338 -0.00825 D16 3.13662 -0.00005 0.00002 -0.00302 -0.00300 3.13363 D17 0.00350 0.00001 0.00000 0.00107 0.00106 0.00457 D18 -3.13650 0.00000 -0.00001 0.00064 0.00063 -3.13586 D19 -3.09833 -0.00009 0.00005 -0.00642 -0.00637 -3.10470 D20 0.04486 -0.00011 0.00004 -0.00684 -0.00680 0.03806 D21 0.23243 -0.00029 0.00005 -0.01620 -0.01614 0.21629 D22 -2.94488 -0.00020 0.00001 -0.00949 -0.00948 -2.95436 D23 -0.00397 -0.00002 0.00000 -0.00132 -0.00131 -0.00529 D24 -3.10880 -0.00008 0.00002 -0.00451 -0.00450 -3.11329 D25 3.13602 0.00000 0.00001 -0.00089 -0.00088 3.13513 D26 0.03119 -0.00007 0.00002 -0.00409 -0.00406 0.02713 D27 0.00009 -0.00001 0.00000 -0.00078 -0.00078 -0.00069 D28 -3.11362 0.00001 -0.00002 0.00140 0.00139 -3.11223 D29 3.10430 0.00005 -0.00001 0.00245 0.00244 3.10674 D30 -0.00941 0.00007 -0.00003 0.00463 0.00460 -0.00481 D31 0.00431 0.00005 -0.00001 0.00310 0.00309 0.00740 D32 -3.13718 0.00004 -0.00002 0.00273 0.00271 -3.13446 D33 3.11960 0.00003 0.00001 0.00102 0.00103 3.12063 D34 -0.02189 0.00001 0.00000 0.00065 0.00065 -0.02124 D35 2.88725 -0.00052 -0.00004 -0.05080 -0.05084 2.83641 D36 -0.29020 0.00047 0.00006 0.04586 0.04592 -0.24429 D37 -0.22746 -0.00049 -0.00005 -0.04867 -0.04872 -0.27619 D38 2.87827 0.00049 0.00004 0.04799 0.04803 2.92630 D39 3.04679 -0.00056 -0.00003 -0.05375 -0.05374 2.99305 D40 -0.12302 -0.00051 -0.00003 -0.05183 -0.05182 -0.17485 D41 -0.13113 0.00044 0.00006 0.04422 0.04425 -0.08689 D42 2.98224 0.00049 0.00007 0.04613 0.04616 3.02840 D43 3.12115 -0.00002 0.00001 -0.00067 -0.00066 3.12049 D44 -0.01883 -0.00001 0.00000 0.00018 0.00019 -0.01864 D45 0.00838 -0.00005 0.00000 -0.00251 -0.00251 0.00587 D46 -3.13160 -0.00004 0.00000 -0.00166 -0.00166 -3.13326 D47 -0.01893 -0.00004 0.00002 -0.00424 -0.00422 -0.02315 D48 3.12570 -0.00006 0.00001 -0.00465 -0.00464 3.12106 D49 3.12105 -0.00006 0.00002 -0.00509 -0.00506 3.11599 D50 -0.01751 -0.00007 0.00002 -0.00550 -0.00548 -0.02300 D51 -3.13916 -0.00002 -0.00001 -0.00042 -0.00043 -3.13959 D52 -0.00069 0.00000 -0.00001 0.00006 0.00006 -0.00063 D53 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D54 3.13788 0.00001 0.00000 0.00048 0.00048 3.13836 D55 3.13981 0.00002 0.00001 0.00057 0.00058 3.14039 D56 -0.00090 0.00001 0.00001 0.00013 0.00013 -0.00077 D57 0.00111 0.00001 0.00000 0.00018 0.00018 0.00129 D58 -3.13961 -0.00001 0.00000 -0.00026 -0.00026 -3.13987 D59 -0.00014 0.00000 0.00000 -0.00008 -0.00008 -0.00022 D60 3.14033 0.00000 0.00000 0.00012 0.00012 3.14045 D61 -3.13864 -0.00001 0.00000 -0.00056 -0.00056 -3.13920 D62 0.00183 -0.00001 0.00000 -0.00036 -0.00036 0.00147 D63 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D64 3.14059 0.00000 0.00000 -0.00014 -0.00014 3.14045 D65 -3.14007 0.00000 0.00000 -0.00022 -0.00022 -3.14029 D66 0.00013 0.00000 0.00000 -0.00034 -0.00034 -0.00021 D67 0.00011 0.00000 0.00000 0.00020 0.00020 0.00030 D68 3.14020 0.00001 0.00000 0.00025 0.00025 3.14046 D69 -3.14009 0.00000 0.00000 0.00032 0.00032 -3.13978 D70 0.00001 0.00001 0.00000 0.00038 0.00037 0.00038 D71 -0.00087 -0.00001 0.00000 -0.00028 -0.00028 -0.00115 D72 3.13984 0.00001 0.00000 0.00017 0.00017 3.14001 D73 -3.14097 -0.00001 0.00000 -0.00034 -0.00034 -3.14131 D74 -0.00027 0.00000 0.00000 0.00011 0.00011 -0.00015 Item Value Threshold Converged? Maximum Force 0.003886 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.140428 0.001800 NO RMS Displacement 0.042587 0.001200 NO Predicted change in Energy=-2.336042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026675 0.042141 -0.003776 2 8 0 0.023798 0.038594 1.415615 3 6 0 1.343595 0.004764 1.773187 4 6 0 2.107589 -0.307626 0.655432 5 6 0 3.469284 -0.449150 0.722757 6 6 0 4.055674 -0.268854 1.977234 7 6 0 3.298849 0.044551 3.099771 8 6 0 1.904555 0.191629 3.003237 9 1 0 1.326107 0.441631 3.879433 10 6 0 3.909449 0.277424 4.442322 11 8 0 3.274852 0.847917 5.305059 12 6 0 5.318761 -0.128521 4.668825 13 6 0 5.934531 0.222260 5.798450 14 6 0 7.301351 -0.106315 6.201890 15 6 0 8.157614 -0.887736 5.422554 16 6 0 9.440094 -1.170631 5.851833 17 6 0 9.895840 -0.679032 7.069022 18 6 0 9.058490 0.097397 7.853624 19 6 0 7.772654 0.379131 7.421568 20 1 0 7.115662 0.984122 8.032864 21 1 0 9.404690 0.482899 8.802258 22 1 0 10.899500 -0.903364 7.402014 23 1 0 10.090473 -1.777780 5.237738 24 1 0 7.819076 -1.280329 4.474027 25 1 0 5.357025 0.816649 6.499124 26 1 0 5.816435 -0.725888 3.920208 27 1 0 5.129262 -0.347973 2.055038 28 1 0 4.052783 -0.686833 -0.153332 29 8 0 1.289150 -0.466775 -0.421137 30 1 0 -0.763710 -0.604067 -0.372323 31 1 0 -0.081686 1.069003 -0.365271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419398 0.000000 3 C 2.212074 1.367796 0.000000 4 C 2.210678 2.244979 1.389479 0.000000 5 C 3.552573 3.548143 2.414124 1.370684 0.000000 6 C 4.500440 4.082397 2.733474 2.354507 1.396451 7 C 4.509893 3.682713 2.363140 2.741883 2.433719 8 C 3.548367 2.466011 1.364778 2.408873 2.838937 9 H 4.114295 2.815821 2.151146 3.400924 3.918074 10 C 5.907545 4.931154 3.712444 4.234327 3.815341 11 O 6.275640 5.133433 4.112759 4.931208 4.766307 12 C 7.061763 6.216746 4.919800 5.143056 4.369762 13 C 8.282574 7.360688 6.109562 6.432487 5.682508 14 C 9.563119 8.711613 7.424326 7.601243 6.695011 15 C 9.819466 9.114418 7.781087 7.724299 6.652886 16 C 11.152194 10.478973 9.141674 9.028454 7.904336 17 C 12.163263 11.398824 10.082378 10.095985 9.034852 18 C 11.971444 11.094011 9.823437 10.014642 9.076740 19 C 10.735431 9.809802 8.566047 8.851282 8.004943 20 H 10.757725 9.745591 8.570850 9.009768 8.293854 21 H 12.871972 11.948265 10.705967 10.965555 10.068570 22 H 13.189315 12.450106 11.127611 11.098152 10.001345 23 H 11.491980 10.919971 9.575409 9.321229 8.123451 24 H 9.084116 8.477016 7.132872 6.938941 5.803755 25 H 8.443944 7.408829 6.253100 6.780233 6.207433 26 H 7.036252 6.357048 5.014963 4.958754 3.976103 27 H 5.516095 5.159850 3.812498 3.330320 2.130900 28 H 4.094304 4.384126 3.395509 2.140485 1.079118 29 O 1.423738 2.286956 2.245076 1.361679 2.462070 30 H 1.085412 2.056673 3.068325 3.064068 4.375093 31 H 1.094014 2.060200 2.781552 2.780264 4.012229 6 7 8 9 10 6 C 0.000000 7 C 1.389639 0.000000 8 C 2.427352 1.405349 0.000000 9 H 3.402012 2.158067 1.079269 0.000000 10 C 2.529122 1.493153 2.469398 2.649050 0.000000 11 O 3.596008 2.347183 2.758044 2.448486 1.213462 12 C 2.976531 2.563577 3.812280 4.109683 1.483999 13 C 4.286371 3.776409 4.904575 4.996831 2.437843 14 C 5.329967 5.066155 6.280570 6.434096 3.840356 15 C 5.392509 5.465536 6.791088 7.128670 4.512800 16 C 6.694601 6.838523 8.170348 8.504500 5.888260 17 C 7.758999 7.732969 9.008289 9.212474 6.606908 18 C 7.726206 7.468292 8.643721 8.700715 6.179160 19 C 6.623941 6.229350 7.347883 7.355854 4.879611 20 H 6.899574 6.307635 7.285659 7.145924 4.865307 21 H 8.703910 8.366110 9.485015 9.460413 7.017758 22 H 8.756071 8.785085 10.072600 10.289190 7.682112 23 H 7.023285 7.349690 8.710959 9.142477 6.562134 24 H 4.628201 4.906764 6.269883 6.743688 4.208655 25 H 4.829007 4.048187 4.952920 4.822003 2.572289 26 H 2.661635 2.757704 4.121344 4.639806 2.217168 27 H 1.079307 2.143818 3.404260 4.291372 2.752852 28 H 2.171181 3.418482 3.917972 4.997138 4.697912 29 O 3.666744 4.086213 3.540982 4.395619 5.574319 30 H 5.372081 5.383357 4.375749 4.851623 6.767293 31 H 4.939124 4.948135 4.007716 4.515859 6.298310 11 12 13 14 15 11 O 0.000000 12 C 2.352826 0.000000 13 C 2.776468 1.333519 0.000000 14 C 4.234095 2.506281 1.462506 0.000000 15 C 5.183403 3.033745 2.513064 1.396843 0.000000 16 C 6.510277 4.412583 3.772528 2.414441 1.381688 17 C 7.020016 5.197467 4.256601 2.794869 2.403298 18 C 6.364664 4.917272 3.741451 2.420178 2.773476 19 C 4.992955 3.722485 2.457197 1.394775 2.397750 20 H 4.712886 3.972857 2.639718 2.139159 3.376868 21 H 7.066722 5.844136 4.597043 3.396045 3.854379 22 H 8.099349 6.262216 5.337543 3.875856 3.381781 23 H 7.304211 5.080645 4.646118 3.391546 2.135948 24 H 5.086258 2.759744 2.750160 2.152176 1.080945 25 H 2.400461 2.060292 1.085244 2.172697 3.450686 26 H 3.294589 1.079331 2.107303 2.791939 2.786461 27 H 3.928311 2.629820 3.871273 4.687510 4.560968 28 H 5.723169 5.016733 6.308021 7.160939 6.926796 29 O 6.201673 6.500761 7.793432 8.952149 9.027831 30 H 7.116945 7.914276 9.144817 10.416969 10.641950 31 H 6.593016 7.479372 8.654669 9.950790 10.257379 16 17 18 19 20 16 C 0.000000 17 C 1.389576 0.000000 18 C 2.400142 1.385495 0.000000 19 C 2.765173 2.398315 1.385432 0.000000 20 H 3.847446 3.380009 2.143127 1.082283 0.000000 21 H 3.382368 2.143692 1.080912 2.140237 2.466342 22 H 2.145777 1.080991 2.143546 3.379695 4.275278 23 H 1.081081 2.144465 3.379961 3.846253 4.928522 24 H 2.130278 3.377648 3.854343 3.382893 4.276430 25 H 4.586907 4.812763 4.006600 2.622516 2.339490 26 H 4.130360 5.153520 5.163380 4.160215 4.639620 27 H 5.803076 6.926030 7.018604 6.026263 6.438530 28 H 8.082028 9.289982 9.475414 8.506047 8.898715 29 O 10.309386 11.411513 11.364533 10.210749 10.369353 30 H 11.965731 13.000201 12.830973 11.600902 11.629876 31 H 11.590196 12.564846 12.330332 11.081581 11.060637 21 22 23 24 25 21 H 0.000000 22 H 2.473228 0.000000 23 H 4.276303 2.470470 0.000000 24 H 4.935254 4.266641 2.447439 0.000000 25 H 4.668984 5.873047 5.543256 3.815761 0.000000 26 H 6.178281 6.163767 4.594536 2.150510 3.039948 27 H 8.030854 7.886334 6.065273 3.735759 4.599796 28 H 10.498275 10.198415 8.167466 5.995802 6.943823 29 O 12.322130 12.399642 10.545372 8.201489 8.129255 30 H 13.738660 14.019998 12.274513 9.879709 9.311209 31 H 13.205243 13.594388 11.957036 9.558253 8.761460 26 27 28 29 30 26 H 0.000000 27 H 2.023335 0.000000 28 H 4.439112 2.480026 0.000000 29 O 6.277796 4.570778 2.785285 0.000000 30 H 7.857414 6.378462 4.822179 2.058024 0.000000 31 H 7.508315 5.917744 4.496857 2.059351 1.806756 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 -5.883295 0.090603 0.059907 2 8 0 -4.998887 -0.935390 -0.364180 3 6 0 -3.744543 -0.433260 -0.151222 4 6 0 -3.838854 0.930900 0.095407 5 6 0 -2.730511 1.709213 0.306540 6 6 0 -1.493563 1.063073 0.256161 7 6 0 -1.390693 -0.300886 0.010948 8 6 0 -2.542860 -1.078748 -0.195084 9 1 0 -2.453099 -2.138558 -0.378295 10 6 0 -0.081099 -1.017821 -0.010830 11 8 0 -0.051272 -2.226788 0.089171 12 6 0 1.170188 -0.222726 -0.076841 13 6 0 2.347988 -0.829615 0.073970 14 6 0 3.674767 -0.217126 0.015334 15 6 0 3.875124 1.140700 -0.244162 16 6 0 5.151111 1.668654 -0.290881 17 6 0 6.255314 0.852053 -0.079173 18 6 0 6.073130 -0.496892 0.179194 19 6 0 4.792816 -1.024281 0.224781 20 1 0 4.647281 -2.077894 0.424918 21 1 0 6.926630 -1.139352 0.343981 22 1 0 7.252116 1.268531 -0.117558 23 1 0 5.289787 2.721403 -0.493923 24 1 0 3.027841 1.790232 -0.413456 25 1 0 2.320579 -1.898619 0.258996 26 1 0 1.105408 0.836915 -0.271571 27 1 0 -0.605061 1.645971 0.445095 28 1 0 -2.816558 2.766921 0.502363 29 8 0 -5.146315 1.308721 0.051032 30 1 0 -6.714919 0.165783 -0.633540 31 1 0 -6.218338 -0.116716 1.080511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4833870 0.1260744 0.1167932 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 1233.8286044083 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= 3.08D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000089 0.000363 Ang= -0.04 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) = -842.531929522 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 -0.000296703 -0.000151029 0.000552778 2 8 0.000211602 0.000540749 -0.000173522 3 6 -0.000840687 0.000054981 0.001090024 4 6 0.000144988 -0.000598210 -0.001273256 5 6 -0.000214316 0.000024757 -0.000674010 6 6 0.000719567 -0.000199893 0.000618330 7 6 -0.000073181 -0.002859153 0.000408290 8 6 -0.000512585 -0.000019693 0.000244882 9 1 -0.000269081 0.000127820 0.000334029 10 6 0.002951429 0.009037933 -0.003240187 11 8 -0.002101191 -0.002938653 0.002105493 12 6 -0.000102019 -0.003098587 0.000293851 13 6 -0.000141067 0.000010499 0.000349772 14 6 -0.000042795 0.000443944 0.000079705 15 6 -0.000221806 -0.000182369 -0.000566992 16 6 0.000318193 -0.000297592 -0.000384315 17 6 0.000548239 -0.000123364 0.000232223 18 6 0.000198249 0.000039030 0.000423705 19 6 -0.000528412 0.000312399 0.000096323 20 1 -0.000178271 0.000205427 0.000216735 21 1 0.000124471 0.000170136 0.000263310 22 1 0.000311182 -0.000069792 0.000107248 23 1 0.000200219 -0.000196171 -0.000177818 24 1 -0.000206115 -0.000190298 -0.000277209 25 1 -0.000118518 0.000159456 0.000384017 26 1 0.000002745 -0.000365593 0.000088902 27 1 0.000035585 -0.000126215 -0.000223145 28 1 0.000231929 -0.000054477 -0.000268387 29 8 0.000692533 0.000453870 -0.000060211 30 1 -0.000412967 -0.000230795 -0.000184634 31 1 -0.000431215 0.000120885 -0.000385930 ------------------------------------------------------------------- Cartesian Forces: Max 0.009037933 RMS 0.001259665 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 0.002062287 RMS 0.000555650 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.04D-04 DEPred=-2.34D-04 R=-4.45D-01 Trust test=-4.45D-01 RLast= 1.57D-01 DXMaxT set to 1.74D-01 ITU= -1 1 0 Eigenvalues --- 0.00859 0.00975 0.01102 0.01289 0.01659 Eigenvalues --- 0.01789 0.01915 0.01998 0.02024 0.02031 Eigenvalues --- 0.02038 0.02090 0.02091 0.02106 0.02129 Eigenvalues --- 0.02141 0.02142 0.02150 0.02166 0.02170 Eigenvalues --- 0.02189 0.02203 0.02236 0.02281 0.02758 Eigenvalues --- 0.04128 0.07676 0.09742 0.11580 0.11841 Eigenvalues --- 0.15355 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16021 Eigenvalues --- 0.20737 0.22000 0.22002 0.22061 0.22285 Eigenvalues --- 0.22454 0.23473 0.23486 0.24460 0.24557 Eigenvalues --- 0.24854 0.24969 0.25010 0.25649 0.28852 Eigenvalues --- 0.33469 0.34143 0.34888 0.35130 0.35181 Eigenvalues --- 0.35296 0.35314 0.35330 0.35406 0.35504 Eigenvalues --- 0.35566 0.35619 0.35705 0.35930 0.36900 Eigenvalues --- 0.38832 0.40997 0.41330 0.41789 0.41826 Eigenvalues --- 0.43759 0.45135 0.45201 0.46197 0.46449 Eigenvalues --- 0.46536 0.47451 0.47969 0.48737 0.52515 Eigenvalues --- 0.57624 0.80128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.64090573D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40598 0.59402 Iteration 1 RMS(Cart)= 0.03387565 RMS(Int)= 0.00036757 Iteration 2 RMS(Cart)= 0.00106745 RMS(Int)= 0.00004039 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68227 0.00016 0.00406 -0.01076 -0.00671 2.67557 R2 2.69047 0.00074 0.00228 -0.00562 -0.00335 2.68712 R3 2.05113 0.00050 -0.00032 0.00096 0.00064 2.05178 R4 2.06739 0.00028 -0.00069 0.00148 0.00079 2.06817 R5 2.58476 0.00017 0.00217 -0.00562 -0.00344 2.58132 R6 2.62573 0.00125 -0.00281 0.00619 0.00339 2.62912 R7 2.57906 0.00037 0.00072 -0.00284 -0.00212 2.57693 R8 2.59022 0.00061 0.00076 -0.00259 -0.00184 2.58838 R9 2.57320 0.00000 0.00366 -0.00964 -0.00597 2.56723 R10 2.63891 0.00127 -0.00135 0.00303 0.00168 2.64059 R11 2.03924 0.00036 0.00032 -0.00106 -0.00074 2.03850 R12 2.62604 0.00079 0.00160 -0.00497 -0.00336 2.62267 R13 2.03959 0.00003 0.00007 -0.00073 -0.00066 2.03894 R14 2.65572 0.00105 -0.00102 0.00211 0.00110 2.65682 R15 2.82165 0.00092 -0.00371 0.00895 0.00525 2.82690 R16 2.03952 0.00044 0.00020 -0.00065 -0.00045 2.03907 R17 2.29311 0.00121 0.00469 -0.01258 -0.00790 2.28521 R18 2.80435 0.00113 -0.00558 0.01354 0.00796 2.81231 R19 2.51999 0.00089 0.00149 -0.00486 -0.00336 2.51662 R20 2.03964 0.00014 0.00014 -0.00071 -0.00057 2.03907 R21 2.76374 0.00042 -0.00249 0.00592 0.00343 2.76717 R22 2.05081 0.00040 0.00019 -0.00060 -0.00041 2.05040 R23 2.63965 0.00084 0.00016 -0.00107 -0.00091 2.63874 R24 2.63574 0.00062 0.00062 -0.00239 -0.00177 2.63398 R25 2.61101 0.00088 -0.00029 -0.00005 -0.00034 2.61067 R26 2.04269 0.00037 0.00017 -0.00067 -0.00050 2.04219 R27 2.62592 0.00093 -0.00024 -0.00006 -0.00030 2.62562 R28 2.04295 0.00032 0.00034 -0.00109 -0.00076 2.04219 R29 2.61821 0.00087 0.00002 -0.00077 -0.00075 2.61746 R30 2.04278 0.00033 0.00017 -0.00068 -0.00051 2.04227 R31 2.61809 0.00092 -0.00071 0.00107 0.00036 2.61845 R32 2.04263 0.00034 0.00039 -0.00118 -0.00079 2.04183 R33 2.04522 0.00036 0.00023 -0.00080 -0.00058 2.04464 A1 1.86925 -0.00020 -0.00230 0.00463 0.00226 1.87152 A2 1.91408 0.00013 -0.00004 0.00069 0.00066 1.91474 A3 1.90983 0.00016 -0.00282 0.00694 0.00413 1.91395 A4 1.91066 0.00015 0.00117 -0.00196 -0.00078 1.90989 A5 1.90337 0.00007 -0.00073 0.00182 0.00110 1.90447 A6 1.95464 -0.00030 0.00441 -0.01138 -0.00698 1.94767 A7 1.83333 0.00040 -0.00289 0.00893 0.00598 1.83931 A8 1.90266 -0.00021 0.00136 -0.00346 -0.00212 1.90054 A9 2.25085 0.00018 -0.00200 0.00534 0.00335 2.25419 A10 2.12918 0.00003 0.00052 -0.00157 -0.00105 2.12812 A11 2.12932 -0.00009 0.00037 -0.00089 -0.00051 2.12881 A12 1.90901 -0.00016 -0.00042 0.00060 0.00015 1.90916 A13 2.24449 0.00025 -0.00006 0.00056 0.00051 2.24500 A14 2.03527 0.00010 -0.00001 0.00030 0.00029 2.03556 A15 2.11769 0.00000 0.00081 -0.00207 -0.00126 2.11643 A16 2.13022 -0.00010 -0.00081 0.00177 0.00097 2.13119 A17 2.12479 -0.00014 -0.00061 0.00110 0.00049 2.12528 A18 2.06347 -0.00018 0.00058 -0.00181 -0.00122 2.06225 A19 2.09444 0.00032 -0.00003 0.00079 0.00077 2.09520 A20 2.10418 -0.00002 0.00041 -0.00098 -0.00058 2.10361 A21 2.13978 0.00111 0.00021 0.00127 0.00148 2.14126 A22 2.03886 -0.00109 -0.00059 -0.00042 -0.00102 2.03784 A23 2.04359 0.00013 -0.00066 0.00200 0.00134 2.04493 A24 2.14494 -0.00011 0.00034 -0.00120 -0.00086 2.14408 A25 2.09465 -0.00002 0.00033 -0.00080 -0.00048 2.09418 A26 2.09293 -0.00040 -0.00207 0.00475 0.00240 2.09533 A27 2.07479 0.00061 0.00388 -0.00667 -0.00307 2.07172 A28 2.11383 -0.00001 -0.00117 0.00348 0.00202 2.11585 A29 2.08962 -0.00027 -0.00122 0.00173 0.00051 2.09013 A30 2.07536 0.00020 0.00261 -0.00566 -0.00306 2.07230 A31 2.11790 0.00007 -0.00141 0.00399 0.00257 2.12047 A32 2.22198 -0.00010 -0.00126 0.00305 0.00179 2.22378 A33 2.03227 0.00020 -0.00141 0.00364 0.00223 2.03450 A34 2.02893 -0.00010 0.00267 -0.00669 -0.00402 2.02491 A35 2.14679 -0.00024 0.00152 -0.00397 -0.00245 2.14434 A36 2.07012 0.00008 -0.00140 0.00349 0.00208 2.07220 A37 2.06628 0.00016 -0.00012 0.00048 0.00036 2.06664 A38 2.10619 -0.00004 -0.00030 0.00070 0.00040 2.10659 A39 2.09529 -0.00004 0.00026 -0.00069 -0.00043 2.09486 A40 2.08170 0.00009 0.00004 -0.00001 0.00003 2.08173 A41 2.09918 -0.00005 0.00045 -0.00122 -0.00077 2.09841 A42 2.09083 0.00004 -0.00053 0.00140 0.00087 2.09169 A43 2.09318 0.00001 0.00008 -0.00017 -0.00009 2.09308 A44 2.08988 -0.00003 -0.00020 0.00060 0.00040 2.09028 A45 2.09546 0.00003 0.00011 -0.00027 -0.00016 2.09530 A46 2.09785 -0.00001 0.00009 -0.00033 -0.00024 2.09761 A47 2.09241 0.00006 0.00012 -0.00029 -0.00017 2.09224 A48 2.09820 -0.00001 -0.00017 0.00043 0.00027 2.09846 A49 2.09258 -0.00005 0.00005 -0.00014 -0.00010 2.09248 A50 2.11244 -0.00010 0.00005 -0.00027 -0.00022 2.11222 A51 2.07527 0.00008 -0.00045 0.00129 0.00084 2.07611 A52 2.09548 0.00001 0.00040 -0.00102 -0.00062 2.09486 A53 1.83323 0.00029 -0.00211 0.00711 0.00494 1.83816 D1 0.35919 -0.00028 0.01347 -0.03941 -0.02594 0.33325 D2 2.43105 -0.00015 0.01351 -0.03871 -0.02521 2.40584 D3 -1.70167 -0.00033 0.01712 -0.04790 -0.03077 -1.73244 D4 -0.35538 0.00028 -0.01419 0.04121 0.02702 -0.32836 D5 -2.42945 0.00016 -0.01346 0.03881 0.02536 -2.40409 D6 1.70969 0.00039 -0.01920 0.05299 0.03378 1.74347 D7 -0.22735 0.00013 -0.00791 0.02301 0.01511 -0.21224 D8 2.94822 0.00009 -0.00418 0.01271 0.00854 2.95675 D9 -3.10814 -0.00002 0.00269 -0.00733 -0.00463 -3.11277 D10 0.00668 -0.00001 -0.00096 0.00249 0.00153 0.00821 D11 0.00231 0.00002 -0.00080 0.00228 0.00148 0.00379 D12 3.11713 0.00003 -0.00446 0.01210 0.00764 3.12477 D13 3.09547 0.00005 -0.00215 0.00655 0.00441 3.09988 D14 -0.04584 -0.00002 -0.00238 0.00556 0.00319 -0.04265 D15 -0.00825 0.00001 0.00201 -0.00493 -0.00292 -0.01116 D16 3.13363 -0.00006 0.00178 -0.00592 -0.00414 3.12949 D17 0.00457 0.00002 -0.00063 0.00205 0.00141 0.00598 D18 -3.13586 0.00001 -0.00038 0.00138 0.00100 -3.13486 D19 -3.10470 0.00002 0.00378 -0.00980 -0.00602 -3.11072 D20 0.03806 0.00000 0.00404 -0.01047 -0.00643 0.03163 D21 0.21629 -0.00017 0.00959 -0.02735 -0.01778 0.19852 D22 -2.95436 -0.00017 0.00563 -0.01673 -0.01110 -2.96546 D23 -0.00529 -0.00008 0.00078 -0.00357 -0.00279 -0.00808 D24 -3.11329 0.00000 0.00267 -0.00646 -0.00379 -3.11709 D25 3.13513 -0.00007 0.00052 -0.00290 -0.00238 3.13275 D26 0.02713 0.00002 0.00241 -0.00580 -0.00338 0.02374 D27 -0.00069 0.00011 0.00046 0.00090 0.00137 0.00068 D28 -3.11223 0.00022 -0.00082 0.00649 0.00567 -3.10656 D29 3.10674 0.00001 -0.00145 0.00380 0.00235 3.10908 D30 -0.00481 0.00012 -0.00273 0.00938 0.00665 0.00184 D31 0.00740 -0.00007 -0.00183 0.00335 0.00152 0.00892 D32 -3.13446 0.00000 -0.00161 0.00432 0.00271 -3.13176 D33 3.12063 -0.00013 -0.00061 -0.00189 -0.00250 3.11813 D34 -0.02124 -0.00006 -0.00039 -0.00093 -0.00131 -0.02255 D35 2.83641 0.00186 0.03020 0.01177 0.04199 2.87840 D36 -0.24429 -0.00187 -0.02728 -0.01731 -0.04460 -0.28889 D37 -0.27619 0.00195 0.02894 0.01718 0.04613 -0.23005 D38 2.92630 -0.00178 -0.02853 -0.01191 -0.04045 2.88585 D39 2.99305 0.00170 0.03192 0.00095 0.03286 3.02591 D40 -0.17485 0.00170 0.03078 0.00339 0.03416 -0.14069 D41 -0.08689 -0.00206 -0.02628 -0.02853 -0.05480 -0.14169 D42 3.02840 -0.00206 -0.02742 -0.02609 -0.05350 2.97490 D43 3.12049 0.00017 0.00039 0.00172 0.00211 3.12261 D44 -0.01864 0.00007 -0.00011 0.00094 0.00083 -0.01781 D45 0.00587 0.00017 0.00149 -0.00063 0.00086 0.00673 D46 -3.13326 0.00007 0.00099 -0.00141 -0.00042 -3.13369 D47 -0.02315 -0.00012 0.00251 -0.00930 -0.00680 -0.02994 D48 3.12106 -0.00010 0.00276 -0.00912 -0.00636 3.11469 D49 3.11599 -0.00002 0.00301 -0.00852 -0.00551 3.11048 D50 -0.02300 0.00001 0.00326 -0.00834 -0.00508 -0.02807 D51 -3.13959 0.00002 0.00025 0.00001 0.00027 -3.13933 D52 -0.00063 -0.00003 -0.00003 -0.00018 -0.00022 -0.00085 D53 -0.00060 -0.00001 0.00000 -0.00016 -0.00016 -0.00077 D54 3.13836 -0.00005 -0.00029 -0.00036 -0.00065 3.13771 D55 3.14039 -0.00002 -0.00034 0.00012 -0.00023 3.14016 D56 -0.00077 -0.00002 -0.00008 -0.00042 -0.00050 -0.00127 D57 0.00129 0.00000 -0.00011 0.00029 0.00019 0.00147 D58 -3.13987 0.00000 0.00016 -0.00024 -0.00009 -3.13996 D59 -0.00022 0.00001 0.00005 0.00005 0.00010 -0.00012 D60 3.14045 -0.00001 -0.00007 -0.00002 -0.00009 3.14036 D61 -3.13920 0.00005 0.00033 0.00025 0.00058 -3.13862 D62 0.00147 0.00003 0.00022 0.00018 0.00039 0.00186 D63 0.00037 0.00000 0.00001 -0.00007 -0.00005 0.00032 D64 3.14045 0.00000 0.00008 -0.00029 -0.00021 3.14025 D65 -3.14029 0.00002 0.00013 0.00000 0.00013 -3.14016 D66 -0.00021 0.00002 0.00020 -0.00022 -0.00002 -0.00023 D67 0.00030 0.00000 -0.00012 0.00019 0.00008 0.00038 D68 3.14046 0.00002 -0.00015 0.00072 0.00057 3.14103 D69 -3.13978 -0.00001 -0.00019 0.00042 0.00023 -3.13955 D70 0.00038 0.00002 -0.00022 0.00095 0.00072 0.00110 D71 -0.00115 0.00001 0.00017 -0.00031 -0.00015 -0.00129 D72 3.14001 0.00000 -0.00010 0.00023 0.00013 3.14014 D73 -3.14131 -0.00002 0.00020 -0.00084 -0.00064 3.14124 D74 -0.00015 -0.00002 -0.00007 -0.00030 -0.00037 -0.00052 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.164187 0.001800 NO RMS Displacement 0.033962 0.001200 NO Predicted change in Energy=-3.641855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013047 -0.009217 0.008100 2 8 0 0.024850 0.009341 1.423778 3 6 0 1.344762 -0.001511 1.775347 4 6 0 2.107814 -0.302628 0.651640 5 6 0 3.471577 -0.415939 0.710111 6 6 0 4.063196 -0.220846 1.960905 7 6 0 3.309742 0.082268 3.086329 8 6 0 1.911695 0.202361 2.998693 9 1 0 1.335301 0.447273 3.877383 10 6 0 3.925108 0.338165 4.425599 11 8 0 3.273957 0.858283 5.301866 12 6 0 5.331372 -0.089083 4.659379 13 6 0 5.943563 0.244521 5.794042 14 6 0 7.305432 -0.102341 6.205426 15 6 0 8.153581 -0.893319 5.427722 16 6 0 9.430201 -1.195355 5.860824 17 6 0 9.887309 -0.713163 7.081079 18 6 0 9.057934 0.072554 7.864204 19 6 0 7.777719 0.373142 7.427576 20 1 0 7.127329 0.985573 8.037985 21 1 0 9.405446 0.451119 8.814670 22 1 0 10.886066 -0.952245 7.417656 23 1 0 10.074637 -1.809714 5.248339 24 1 0 7.812935 -1.278815 4.477338 25 1 0 5.371172 0.840497 6.497225 26 1 0 5.823923 -0.686140 3.907569 27 1 0 5.138180 -0.281566 2.030735 28 1 0 4.052626 -0.643832 -0.169718 29 8 0 1.287622 -0.474142 -0.417679 30 1 0 -0.755736 -0.690951 -0.342713 31 1 0 -0.143939 1.004949 -0.372166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415849 0.000000 3 C 2.212846 1.365974 0.000000 4 C 2.210946 2.243270 1.391271 0.000000 5 C 3.552418 3.545435 2.414502 1.369711 0.000000 6 C 4.501326 4.080408 2.733573 2.354651 1.397341 7 C 4.511326 3.682378 2.363650 2.742350 2.433273 8 C 3.548701 2.465319 1.363654 2.408762 2.837805 9 H 4.114376 2.815891 2.149431 3.400668 3.916685 10 C 5.910938 4.932653 3.714485 4.237445 3.818274 11 O 6.277742 5.130006 4.110642 4.932769 4.769373 12 C 7.065788 6.215945 4.921216 5.147708 4.377487 13 C 8.289302 7.361092 6.112235 6.438683 5.691510 14 C 9.570496 8.711114 7.427338 7.609197 6.707852 15 C 9.819482 9.106186 7.777865 7.727300 6.663701 16 C 11.150968 10.468968 9.137325 9.030499 7.914704 17 C 12.166495 11.392767 10.081287 10.100829 9.046502 18 C 11.980611 11.094128 9.827140 10.023273 9.089943 19 C 10.746392 9.812487 8.571522 8.861026 8.018095 20 H 10.774120 9.754279 8.580970 9.022919 8.308219 21 H 12.883507 11.950566 10.711283 10.975365 10.081988 22 H 13.191412 12.442557 11.125468 11.102193 10.012664 23 H 11.486404 10.905706 9.567757 9.320472 8.132559 24 H 9.078778 8.463914 7.125273 6.938106 5.812396 25 H 8.458147 7.417131 6.262354 6.791693 6.219146 26 H 7.030673 6.346823 5.007791 4.955565 3.978729 27 H 5.516540 5.157438 3.812305 3.329484 2.130650 28 H 4.092988 4.380507 3.395346 2.138537 1.078726 29 O 1.421965 2.284582 2.244105 1.358520 2.458649 30 H 1.085753 2.054316 3.061633 3.056052 4.365117 31 H 1.094430 2.060373 2.800179 2.797915 4.032642 6 7 8 9 10 6 C 0.000000 7 C 1.387858 0.000000 8 C 2.425915 1.405930 0.000000 9 H 3.400100 2.158104 1.079031 0.000000 10 C 2.531063 1.495929 2.471504 2.649442 0.000000 11 O 3.598533 2.347783 2.755104 2.440588 1.209283 12 C 2.984526 2.567262 3.812743 4.107040 1.488211 13 C 4.294798 3.780879 4.906293 4.995074 2.440403 14 C 5.342480 5.072315 6.282386 6.431510 3.845572 15 C 5.403915 5.467785 6.786887 7.119669 4.516724 16 C 6.705504 6.840333 8.165374 8.494685 5.892165 17 C 7.770383 7.736609 9.006357 9.205820 6.610953 18 C 7.738374 7.474616 8.646316 8.699093 6.183887 19 C 6.635887 6.236493 7.352170 7.356229 4.884230 20 H 6.911965 6.317343 7.294568 7.151780 4.870594 21 H 8.715806 8.373025 9.489140 9.460659 7.022166 22 H 8.767134 8.788134 10.069741 10.281503 7.685864 23 H 7.033430 7.349672 8.703043 9.129595 6.565591 24 H 4.638133 4.905731 6.261382 6.730458 4.210998 25 H 4.838951 4.056921 4.961343 4.827675 2.575863 26 H 2.665738 2.754268 4.113517 4.629608 2.218796 27 H 1.078959 2.142391 3.403135 4.289895 2.755174 28 H 2.172230 3.417739 3.916434 4.995336 4.700800 29 O 3.664100 4.083704 3.538181 4.393044 5.574363 30 H 5.361880 5.374413 4.367859 4.845327 6.760635 31 H 4.964451 4.973976 4.028954 4.534073 6.326159 11 12 13 14 15 11 O 0.000000 12 C 2.354411 0.000000 13 C 2.783117 1.331739 0.000000 14 C 4.241700 2.507459 1.464322 0.000000 15 C 5.186009 3.033482 2.512579 1.396362 0.000000 16 C 6.513771 4.412223 3.772844 2.414140 1.381507 17 C 7.026483 5.197179 4.257552 2.793914 2.402469 18 C 6.374742 4.917753 3.743588 2.419379 2.772582 19 C 5.003786 3.723060 2.459493 1.393840 2.396793 20 H 4.727687 3.974333 2.643055 2.138586 3.375930 21 H 7.078188 5.844343 4.599078 3.394780 3.853064 22 H 8.105479 6.261611 5.338231 3.874632 3.380796 23 H 7.305500 5.079961 4.645799 3.391110 2.135980 24 H 5.084227 2.758035 2.747510 2.151264 1.080683 25 H 2.414023 2.059946 1.085028 2.171510 3.448443 26 H 3.291146 1.079029 2.106947 2.795681 2.789461 27 H 3.933813 2.642753 3.884313 4.707138 4.583275 28 H 5.727208 5.026243 6.319118 7.177494 6.943444 29 O 6.199523 6.502054 7.796136 8.956438 9.026949 30 H 7.106323 7.901649 9.133207 10.402260 10.616723 31 H 6.625569 7.516141 8.698163 9.999196 10.300046 16 17 18 19 20 16 C 0.000000 17 C 1.389417 0.000000 18 C 2.399939 1.385098 0.000000 19 C 2.765067 2.398018 1.385622 0.000000 20 H 3.847038 3.379180 2.142671 1.081978 0.000000 21 H 3.381819 2.143148 1.080492 2.140002 2.465502 22 H 2.145314 1.080722 2.142821 3.379138 4.274114 23 H 1.080681 2.143934 3.379255 3.845747 4.927715 24 H 2.129918 3.376752 3.853191 3.381435 4.275010 25 H 4.585349 4.811469 4.006318 2.622107 2.340743 26 H 4.132765 5.155870 5.166178 4.162913 4.642609 27 H 5.824606 6.945968 7.036990 6.043319 6.453635 28 H 8.098761 9.307115 9.492640 8.522290 8.914883 29 O 10.307344 11.412410 11.369530 10.217009 10.379364 30 H 11.936985 12.976424 12.815793 11.590062 11.627104 31 H 11.634245 12.614622 12.384733 11.134981 11.117659 21 22 23 24 25 21 H 0.000000 22 H 2.472511 0.000000 23 H 4.275266 2.469739 0.000000 24 H 4.933682 4.265707 2.447773 0.000000 25 H 4.668784 5.871557 5.541292 3.812300 0.000000 26 H 6.180640 6.165777 4.596591 2.152224 3.040053 27 H 8.047867 7.906132 6.087431 3.759613 4.611165 28 H 10.515267 10.215638 8.184084 6.011510 6.956286 29 O 12.328481 12.399644 10.540357 8.196853 8.137539 30 H 13.726311 13.993683 12.239627 9.848888 9.309623 31 H 13.262558 13.644520 11.997153 9.594014 8.810903 26 27 28 29 30 26 H 0.000000 27 H 2.038732 0.000000 28 H 4.445622 2.480253 0.000000 29 O 6.271423 4.567123 2.781281 0.000000 30 H 7.833061 6.367032 4.811704 2.056196 0.000000 31 H 7.536000 5.943890 4.513382 2.058919 1.803119 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 -5.886144 0.091760 0.000237 2 8 0 -4.992433 -0.930475 -0.400941 3 6 0 -3.742657 -0.433073 -0.163164 4 6 0 -3.842493 0.929627 0.098974 5 6 0 -2.739241 1.704217 0.341778 6 6 0 -1.500530 1.058543 0.306270 7 6 0 -1.392181 -0.300763 0.048013 8 6 0 -2.540576 -1.076411 -0.189046 9 1 0 -2.446917 -2.134282 -0.379951 10 6 0 -0.081111 -1.021109 0.048245 11 8 0 -0.053961 -2.229353 0.090358 12 6 0 1.172497 -0.223688 -0.037537 13 6 0 2.351305 -0.829203 0.093969 14 6 0 3.679351 -0.217131 0.017159 15 6 0 3.874070 1.139539 -0.249970 16 6 0 5.148098 1.669820 -0.314915 17 6 0 6.255817 0.855507 -0.114087 18 6 0 6.079261 -0.492352 0.151618 19 6 0 4.800260 -1.021546 0.215325 20 1 0 4.659575 -2.074364 0.421381 21 1 0 6.935344 -1.132644 0.308499 22 1 0 7.251202 1.273111 -0.166778 23 1 0 5.282886 2.721537 -0.523710 24 1 0 3.023564 1.786421 -0.411397 25 1 0 2.329865 -1.898268 0.278154 26 1 0 1.101278 0.835727 -0.229553 27 1 0 -0.616746 1.640569 0.516804 28 1 0 -2.830393 2.758752 0.549863 29 8 0 -5.146657 1.305628 0.041065 30 1 0 -6.688687 0.182009 -0.725462 31 1 0 -6.270913 -0.127393 1.001088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4802473 0.1259435 0.1167310 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 1233.7447827439 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= 3.07D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000308 0.000049 -0.000192 Ang= -0.04 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) = -842.532202644 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.001980240 0.000532581 -0.001599830 2 8 -0.001158254 0.000552767 0.002003216 3 6 0.001113433 -0.000198167 -0.000599934 4 6 0.000304019 0.000380480 0.001009041 5 6 0.000198977 -0.000342273 -0.000241127 6 6 0.001056139 -0.000294417 -0.000448235 7 6 0.000697823 0.000622300 0.001051669 8 6 -0.000645035 0.000172258 0.001057639 9 1 -0.000316665 0.000143137 0.000543004 10 6 0.003167596 -0.004331433 -0.004461063 11 8 -0.003229791 0.003306014 0.004692527 12 6 -0.001581083 0.000089489 -0.002370412 13 6 0.001547839 0.000549321 0.002279700 14 6 -0.001307070 0.000085644 -0.000775692 15 6 -0.000004669 -0.000385923 -0.000763166 16 6 0.000208707 -0.000161698 -0.000191534 17 6 0.000742626 -0.000192297 0.000235503 18 6 -0.000107392 0.000173153 0.000233437 19 6 -0.000325522 0.000460494 0.000518324 20 1 -0.000357686 0.000308336 0.000322461 21 1 0.000209589 0.000234005 0.000525420 22 1 0.000508752 -0.000124645 0.000162481 23 1 0.000319533 -0.000352019 -0.000362106 24 1 -0.000252319 -0.000244750 -0.000466398 25 1 -0.000444007 0.000348024 0.000343122 26 1 0.000254505 -0.000311293 -0.000236159 27 1 0.000502188 0.000104891 -0.000082540 28 1 0.000508930 -0.000145098 -0.000407615 29 8 0.000847663 -0.000559218 -0.001874788 30 1 -0.000385856 -0.000478452 -0.000091227 31 1 -0.000092731 0.000058788 -0.000005715 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692527 RMS 0.001233457 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 0.006560177 RMS 0.000739638 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.73D-04 DEPred=-3.64D-04 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.9249D-01 4.4710D-01 Trust test= 7.50D-01 RLast= 1.49D-01 DXMaxT set to 2.92D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00844 0.00888 0.01050 0.01287 0.01660 Eigenvalues --- 0.01789 0.01920 0.01998 0.02026 0.02031 Eigenvalues --- 0.02048 0.02090 0.02091 0.02106 0.02129 Eigenvalues --- 0.02141 0.02149 0.02153 0.02166 0.02170 Eigenvalues --- 0.02189 0.02203 0.02241 0.02295 0.02760 Eigenvalues --- 0.04788 0.07633 0.09910 0.11632 0.11875 Eigenvalues --- 0.15721 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16027 Eigenvalues --- 0.21633 0.22000 0.22002 0.22151 0.22379 Eigenvalues --- 0.22455 0.23472 0.23603 0.24507 0.24775 Eigenvalues --- 0.24845 0.24998 0.25080 0.25748 0.33311 Eigenvalues --- 0.34133 0.34344 0.34897 0.35156 0.35182 Eigenvalues --- 0.35295 0.35316 0.35331 0.35393 0.35503 Eigenvalues --- 0.35564 0.35618 0.35715 0.36844 0.37314 Eigenvalues --- 0.38916 0.41196 0.41325 0.41795 0.41834 Eigenvalues --- 0.44102 0.45131 0.45195 0.46274 0.46457 Eigenvalues --- 0.46686 0.47693 0.48017 0.49841 0.50721 Eigenvalues --- 0.56297 0.92707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.08229210D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.65488 0.14673 0.19840 Iteration 1 RMS(Cart)= 0.00481028 RMS(Int)= 0.00002681 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00002576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67557 0.00209 0.00367 0.00103 0.00471 2.68028 R2 2.68712 0.00208 0.00192 0.00219 0.00413 2.69125 R3 2.05178 0.00060 -0.00033 0.00138 0.00106 2.05283 R4 2.06817 0.00007 -0.00050 0.00062 0.00012 2.06829 R5 2.58132 0.00150 0.00191 0.00058 0.00249 2.58380 R6 2.62912 0.00065 -0.00211 0.00262 0.00050 2.62962 R7 2.57693 0.00107 0.00097 0.00101 0.00198 2.57892 R8 2.58838 0.00133 0.00089 0.00140 0.00229 2.59067 R9 2.56723 0.00196 0.00328 0.00029 0.00357 2.57080 R10 2.64059 0.00088 -0.00103 0.00231 0.00128 2.64187 R11 2.03850 0.00064 0.00036 0.00104 0.00141 2.03991 R12 2.62267 0.00160 0.00170 0.00151 0.00320 2.62587 R13 2.03894 0.00049 0.00025 0.00079 0.00104 2.03997 R14 2.65682 0.00095 -0.00072 0.00218 0.00146 2.65828 R15 2.82690 -0.00059 -0.00305 0.00140 -0.00165 2.82525 R16 2.03907 0.00064 0.00022 0.00113 0.00135 2.04043 R17 2.28521 0.00656 0.00429 0.00201 0.00630 2.29152 R18 2.81231 -0.00084 -0.00461 0.00210 -0.00251 2.80980 R19 2.51662 0.00232 0.00166 0.00192 0.00358 2.52021 R20 2.03907 0.00045 0.00024 0.00073 0.00097 2.04004 R21 2.76717 -0.00049 -0.00202 0.00075 -0.00127 2.76590 R22 2.05040 0.00065 0.00020 0.00117 0.00137 2.05177 R23 2.63874 0.00127 0.00037 0.00189 0.00226 2.64100 R24 2.63398 0.00113 0.00082 0.00137 0.00219 2.63616 R25 2.61067 0.00108 0.00002 0.00182 0.00184 2.61251 R26 2.04219 0.00057 0.00023 0.00101 0.00124 2.04344 R27 2.62562 0.00117 0.00002 0.00196 0.00198 2.62760 R28 2.04219 0.00059 0.00037 0.00093 0.00131 2.04350 R29 2.61746 0.00120 0.00026 0.00180 0.00206 2.61952 R30 2.04227 0.00055 0.00023 0.00096 0.00119 2.04346 R31 2.61845 0.00092 -0.00036 0.00183 0.00147 2.61992 R32 2.04183 0.00062 0.00040 0.00096 0.00137 2.04320 R33 2.04464 0.00058 0.00027 0.00100 0.00127 2.04592 A1 1.87152 -0.00053 -0.00155 0.00092 -0.00053 1.87098 A2 1.91474 0.00017 -0.00024 0.00019 -0.00008 1.91466 A3 1.91395 0.00001 -0.00237 0.00131 -0.00107 1.91289 A4 1.90989 0.00022 0.00066 -0.00023 0.00040 1.91029 A5 1.90447 0.00008 -0.00062 0.00047 -0.00016 1.90431 A6 1.94767 0.00003 0.00388 -0.00252 0.00136 1.94903 A7 1.83931 0.00015 -0.00303 0.00315 0.00022 1.83952 A8 1.90054 0.00034 0.00119 0.00017 0.00140 1.90194 A9 2.25419 -0.00058 -0.00182 -0.00037 -0.00222 2.25198 A10 2.12812 0.00024 0.00054 0.00022 0.00076 2.12888 A11 2.12881 0.00003 0.00030 -0.00027 0.00003 2.12884 A12 1.90916 -0.00004 -0.00019 0.00031 0.00016 1.90932 A13 2.24500 0.00001 -0.00020 -0.00003 -0.00025 2.24474 A14 2.03556 0.00003 -0.00010 0.00027 0.00017 2.03573 A15 2.11643 0.00020 0.00070 0.00024 0.00094 2.11738 A16 2.13119 -0.00023 -0.00060 -0.00051 -0.00112 2.13007 A17 2.12528 -0.00028 -0.00037 -0.00042 -0.00079 2.12449 A18 2.06225 0.00005 0.00062 -0.00050 0.00012 2.06236 A19 2.09520 0.00022 -0.00027 0.00092 0.00065 2.09585 A20 2.10361 0.00025 0.00034 0.00039 0.00073 2.10433 A21 2.14126 0.00039 -0.00044 0.00145 0.00101 2.14227 A22 2.03784 -0.00064 0.00015 -0.00185 -0.00170 2.03614 A23 2.04493 -0.00027 -0.00068 -0.00021 -0.00088 2.04404 A24 2.14408 0.00016 0.00041 0.00016 0.00056 2.14465 A25 2.09418 0.00011 0.00027 0.00005 0.00032 2.09450 A26 2.09533 0.00014 -0.00152 0.00124 -0.00013 2.09520 A27 2.07172 0.00011 0.00236 -0.00139 0.00111 2.07283 A28 2.11585 -0.00024 -0.00109 0.00014 -0.00080 2.11504 A29 2.09013 -0.00057 -0.00058 -0.00102 -0.00160 2.08853 A30 2.07230 0.00037 0.00193 -0.00020 0.00173 2.07403 A31 2.12047 0.00019 -0.00136 0.00118 -0.00018 2.12030 A32 2.22378 -0.00034 -0.00104 -0.00028 -0.00132 2.22245 A33 2.03450 0.00003 -0.00124 0.00089 -0.00035 2.03415 A34 2.02491 0.00030 0.00228 -0.00061 0.00167 2.02658 A35 2.14434 0.00021 0.00135 -0.00048 0.00087 2.14521 A36 2.07220 -0.00036 -0.00119 -0.00003 -0.00122 2.07098 A37 2.06664 0.00015 -0.00016 0.00052 0.00035 2.06699 A38 2.10659 -0.00017 -0.00024 -0.00027 -0.00051 2.10608 A39 2.09486 0.00003 0.00024 -0.00018 0.00006 2.09492 A40 2.08173 0.00014 0.00000 0.00045 0.00045 2.08219 A41 2.09841 0.00008 0.00042 -0.00001 0.00041 2.09881 A42 2.09169 -0.00008 -0.00048 0.00005 -0.00043 2.09127 A43 2.09308 0.00000 0.00006 -0.00004 0.00002 2.09310 A44 2.09028 -0.00007 -0.00020 -0.00009 -0.00030 2.08998 A45 2.09530 0.00004 0.00009 0.00008 0.00017 2.09547 A46 2.09761 0.00003 0.00011 0.00002 0.00013 2.09774 A47 2.09224 0.00011 0.00010 0.00025 0.00035 2.09259 A48 2.09846 -0.00005 -0.00015 -0.00002 -0.00017 2.09829 A49 2.09248 -0.00007 0.00005 -0.00023 -0.00018 2.09230 A50 2.11222 -0.00010 0.00009 -0.00039 -0.00030 2.11192 A51 2.07611 0.00004 -0.00044 0.00040 -0.00004 2.07607 A52 2.09486 0.00007 0.00035 -0.00001 0.00034 2.09520 A53 1.83816 0.00017 -0.00241 0.00281 0.00051 1.83867 D1 0.33325 -0.00030 0.01345 -0.01828 -0.00481 0.32843 D2 2.40584 -0.00025 0.01321 -0.01791 -0.00469 2.40116 D3 -1.73244 -0.00010 0.01634 -0.02007 -0.00373 -1.73618 D4 -0.32836 0.00028 -0.01407 0.01822 0.00415 -0.32421 D5 -2.40409 0.00026 -0.01325 0.01759 0.00433 -2.39976 D6 1.74347 0.00003 -0.01807 0.02055 0.00249 1.74596 D7 -0.21224 0.00010 -0.00786 0.01127 0.00341 -0.20883 D8 2.95675 0.00018 -0.00434 0.01032 0.00598 2.96274 D9 -3.11277 0.00007 0.00250 -0.00053 0.00196 -3.11081 D10 0.00821 -0.00002 -0.00085 -0.00015 -0.00101 0.00720 D11 0.00379 -0.00001 -0.00078 0.00032 -0.00046 0.00333 D12 3.12477 -0.00011 -0.00413 0.00070 -0.00342 3.12135 D13 3.09988 -0.00007 -0.00224 0.00005 -0.00220 3.09769 D14 -0.04265 -0.00003 -0.00189 0.00077 -0.00113 -0.04378 D15 -0.01116 0.00002 0.00168 -0.00100 0.00068 -0.01049 D16 3.12949 0.00006 0.00202 -0.00028 0.00174 3.13123 D17 0.00598 -0.00002 -0.00070 0.00012 -0.00058 0.00540 D18 -3.13486 -0.00001 -0.00047 0.00014 -0.00034 -3.13519 D19 -3.11072 0.00010 0.00334 -0.00035 0.00299 -3.10773 D20 0.03163 0.00010 0.00357 -0.00033 0.00324 0.03486 D21 0.19852 -0.00007 0.00934 -0.01110 -0.00177 0.19675 D22 -2.96546 -0.00017 0.00571 -0.01069 -0.00498 -2.97044 D23 -0.00808 0.00006 0.00122 0.00019 0.00141 -0.00667 D24 -3.11709 0.00006 0.00220 0.00014 0.00234 -3.11475 D25 3.13275 0.00005 0.00100 0.00017 0.00117 3.13392 D26 0.02374 0.00006 0.00197 0.00012 0.00210 0.02584 D27 0.00068 -0.00006 -0.00032 -0.00091 -0.00123 -0.00055 D28 -3.10656 -0.00009 -0.00223 -0.00055 -0.00279 -3.10935 D29 3.10908 -0.00007 -0.00129 -0.00089 -0.00219 3.10690 D30 0.00184 -0.00010 -0.00321 -0.00054 -0.00375 -0.00190 D31 0.00892 0.00002 -0.00114 0.00129 0.00015 0.00907 D32 -3.13176 -0.00002 -0.00147 0.00058 -0.00089 -3.13265 D33 3.11813 0.00007 0.00066 0.00101 0.00167 3.11980 D34 -0.02255 0.00002 0.00032 0.00031 0.00063 -0.02192 D35 2.87840 -0.00027 -0.00440 -0.00288 -0.00728 2.87112 D36 -0.28889 0.00022 0.00628 -0.00356 0.00272 -0.28616 D37 -0.23005 -0.00032 -0.00625 -0.00257 -0.00883 -0.23888 D38 2.88585 0.00017 0.00443 -0.00326 0.00117 2.88702 D39 3.02591 -0.00024 -0.00068 -0.00402 -0.00470 3.02121 D40 -0.14069 -0.00030 -0.00151 -0.00535 -0.00686 -0.14754 D41 -0.14169 0.00027 0.01013 -0.00470 0.00544 -0.13625 D42 2.97490 0.00020 0.00930 -0.00603 0.00327 2.97817 D43 3.12261 -0.00005 -0.00060 -0.00053 -0.00113 3.12148 D44 -0.01781 -0.00005 -0.00032 -0.00107 -0.00139 -0.01920 D45 0.00673 0.00001 0.00020 0.00086 0.00107 0.00779 D46 -3.13369 0.00001 0.00048 0.00033 0.00080 -3.13288 D47 -0.02994 -0.00003 0.00318 -0.00427 -0.00109 -0.03103 D48 3.11469 -0.00004 0.00312 -0.00449 -0.00137 3.11332 D49 3.11048 -0.00003 0.00291 -0.00374 -0.00083 3.10965 D50 -0.02807 -0.00004 0.00284 -0.00395 -0.00111 -0.02919 D51 -3.13933 -0.00003 -0.00001 -0.00074 -0.00074 -3.14007 D52 -0.00085 -0.00005 0.00006 -0.00143 -0.00136 -0.00221 D53 -0.00077 -0.00002 0.00006 -0.00052 -0.00046 -0.00123 D54 3.13771 -0.00004 0.00013 -0.00121 -0.00108 3.13663 D55 3.14016 0.00003 -0.00004 0.00075 0.00071 3.14087 D56 -0.00127 0.00002 0.00015 0.00055 0.00070 -0.00058 D57 0.00147 0.00002 -0.00010 0.00054 0.00044 0.00192 D58 -3.13996 0.00001 0.00008 0.00034 0.00042 -3.13953 D59 -0.00012 0.00001 -0.00002 0.00020 0.00018 0.00006 D60 3.14036 0.00000 0.00001 -0.00010 -0.00009 3.14027 D61 -3.13862 0.00003 -0.00009 0.00088 0.00079 -3.13782 D62 0.00186 0.00002 -0.00006 0.00059 0.00052 0.00238 D63 0.00032 0.00001 0.00002 0.00012 0.00014 0.00046 D64 3.14025 0.00000 0.00010 -0.00006 0.00004 3.14029 D65 -3.14016 0.00001 0.00000 0.00041 0.00041 -3.13975 D66 -0.00023 0.00001 0.00007 0.00024 0.00031 0.00008 D67 0.00038 0.00000 -0.00007 -0.00010 -0.00016 0.00022 D68 3.14103 0.00000 -0.00025 0.00027 0.00002 3.14105 D69 -3.13955 0.00000 -0.00014 0.00008 -0.00007 -3.13961 D70 0.00110 0.00001 -0.00032 0.00044 0.00011 0.00122 D71 -0.00129 -0.00001 0.00011 -0.00024 -0.00013 -0.00143 D72 3.14014 0.00000 -0.00008 -0.00004 -0.00011 3.14002 D73 3.14124 -0.00001 0.00029 -0.00060 -0.00031 3.14092 D74 -0.00052 -0.00001 0.00010 -0.00040 -0.00029 -0.00081 Item Value Threshold Converged? Maximum Force 0.006560 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.021633 0.001800 NO RMS Displacement 0.004802 0.001200 NO Predicted change in Energy=-7.357581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006534 -0.009605 0.008833 2 8 0 0.023229 0.012270 1.426909 3 6 0 1.345534 0.001918 1.774591 4 6 0 2.106958 -0.297544 0.649013 5 6 0 3.471936 -0.411943 0.705354 6 6 0 4.066044 -0.218916 1.956044 7 6 0 3.312666 0.081865 3.084230 8 6 0 1.913773 0.202842 2.998989 9 1 0 1.338064 0.445004 3.879767 10 6 0 3.927315 0.332296 4.423888 11 8 0 3.276822 0.858653 5.301527 12 6 0 5.332702 -0.093476 4.657177 13 6 0 5.944093 0.242420 5.793821 14 6 0 7.305200 -0.104078 6.205651 15 6 0 8.154584 -0.897489 5.429626 16 6 0 9.431988 -1.197714 5.864771 17 6 0 9.888724 -0.711829 7.084895 18 6 0 9.057650 0.075924 7.866097 19 6 0 7.776740 0.375007 7.428002 20 1 0 7.125102 0.988836 8.036868 21 1 0 9.404719 0.457406 8.816381 22 1 0 10.888032 -0.949577 7.422804 23 1 0 10.077270 -1.813920 5.253815 24 1 0 7.813987 -1.286393 4.479865 25 1 0 5.369905 0.839706 6.495545 26 1 0 5.826575 -0.692444 3.907017 27 1 0 5.141787 -0.278309 2.023762 28 1 0 4.052802 -0.638915 -0.175746 29 8 0 1.283911 -0.470428 -0.420293 30 1 0 -0.760838 -0.695922 -0.337838 31 1 0 -0.155387 1.003596 -0.372115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418343 0.000000 3 C 2.216067 1.367290 0.000000 4 C 2.214615 2.245670 1.391535 0.000000 5 C 3.557531 3.548828 2.415809 1.370921 0.000000 6 C 4.507223 4.083844 2.735483 2.356380 1.398016 7 C 4.516297 3.684013 2.364562 2.743714 2.434802 8 C 3.552988 2.466153 1.364703 2.410414 2.840175 9 H 4.118710 2.816480 2.151313 3.402991 3.919778 10 C 5.914569 4.932159 3.713962 4.237933 3.819523 11 O 6.281820 5.129805 4.111344 4.934700 4.772556 12 C 7.069809 6.215812 4.920967 5.149024 4.379586 13 C 8.293625 7.360674 6.112185 6.440824 5.694932 14 C 9.574968 8.710742 7.427190 7.611529 6.711330 15 C 9.826701 9.108696 7.780191 7.732268 6.669459 16 C 11.159875 10.472986 9.141085 9.037174 7.922073 17 C 12.174623 11.395838 10.084387 10.106834 9.053378 18 C 11.986101 11.094502 9.827953 10.026859 9.094749 19 C 10.750261 9.811302 8.570920 8.863039 8.021510 20 H 10.775910 9.750992 8.578667 9.023134 8.310168 21 H 12.888634 11.950515 10.711897 10.978760 10.086746 22 H 13.200663 12.446680 11.129552 11.109305 10.020562 23 H 11.497178 10.911642 9.573165 9.328959 8.141528 24 H 9.087169 8.467761 7.128754 6.944309 5.819364 25 H 8.459581 7.413681 6.259781 6.791325 6.220548 26 H 7.038109 6.350306 5.010899 4.960452 3.984175 27 H 5.522949 5.161425 3.814728 3.331740 2.131774 28 H 4.099071 4.385202 3.397614 2.140810 1.079472 29 O 1.424148 2.287897 2.245979 1.360408 2.461291 30 H 1.086311 2.056849 3.063681 3.058895 4.368669 31 H 1.094494 2.061824 2.804366 2.802476 4.040069 6 7 8 9 10 6 C 0.000000 7 C 1.389550 0.000000 8 C 2.428556 1.406700 0.000000 9 H 3.403435 2.159584 1.079747 0.000000 10 C 2.532456 1.495056 2.470111 2.648205 0.000000 11 O 3.602261 2.349700 2.754936 2.439527 1.212618 12 C 2.986014 2.566214 3.811361 4.105053 1.486882 13 C 4.297492 3.780485 4.904706 4.992009 2.439711 14 C 5.344575 5.071309 6.280476 6.427904 3.843854 15 C 5.407623 5.468472 6.787227 7.118237 4.515937 16 C 6.710407 6.842137 8.166874 8.494138 5.892242 17 C 7.775068 7.738205 9.007281 9.204613 6.611321 18 C 7.741563 7.474699 8.645221 8.695922 6.183435 19 C 6.638098 6.235563 7.349843 7.351968 4.883094 20 H 6.913243 6.315527 7.290814 7.146121 4.869344 21 H 8.719122 8.373273 9.487947 9.457338 7.022222 22 H 8.772619 8.790521 10.071521 10.281043 7.686890 23 H 7.039473 7.352616 8.705990 9.130415 6.566352 24 H 4.642872 4.907323 6.262854 6.730188 4.210642 25 H 4.840227 4.055074 4.957454 4.822222 2.574935 26 H 2.670205 2.756133 4.115346 4.630471 2.219107 27 H 1.079508 2.144762 3.406267 4.293745 2.758331 28 H 2.172810 3.419761 3.919558 4.999186 4.702726 29 O 3.667492 4.086876 3.541398 4.396755 5.576561 30 H 5.365465 5.376704 4.369866 4.847194 6.760921 31 H 4.973463 4.982299 4.035712 4.541026 6.334093 11 12 13 14 15 11 O 0.000000 12 C 2.355500 0.000000 13 C 2.781444 1.333636 0.000000 14 C 4.239354 2.507714 1.463652 0.000000 15 C 5.185846 3.034160 2.513623 1.397558 0.000000 16 C 6.513982 4.413816 3.774180 2.415671 1.382480 17 C 7.025957 5.199376 4.258824 2.795895 2.404502 18 C 6.372414 4.919462 3.743833 2.420860 2.774789 19 C 5.000508 3.724281 2.459009 1.394997 2.399067 20 H 4.723166 3.975727 2.642570 2.140153 3.378723 21 H 7.075756 5.846689 4.599785 3.396933 3.855994 22 H 8.105555 6.264446 5.340128 3.877243 3.383373 23 H 7.306916 5.082011 4.647934 3.393217 2.137166 24 H 5.085491 2.758852 2.749591 2.152921 1.081341 25 H 2.409779 2.061991 1.085752 2.172587 3.450864 26 H 3.294207 1.079543 2.108983 2.795751 2.789266 27 H 3.938848 2.646789 3.889499 4.711572 4.589143 28 H 5.731088 5.029194 6.323722 7.182365 6.950659 29 O 6.203013 6.505037 7.800042 8.960651 9.033829 30 H 7.107872 7.902174 9.134212 10.403293 10.620217 31 H 6.632592 7.524391 8.706424 10.007712 10.311640 16 17 18 19 20 16 C 0.000000 17 C 1.390465 0.000000 18 C 2.401581 1.386188 0.000000 19 C 2.767127 2.399878 1.386401 0.000000 20 H 3.849771 3.381734 2.144135 1.082652 0.000000 21 H 3.384105 2.144625 1.081214 2.141191 2.467126 22 H 2.146882 1.081352 2.144402 3.381521 4.277168 23 H 1.081372 2.145462 3.381591 3.848498 4.931139 24 H 2.131609 3.379473 3.856057 3.384251 4.278259 25 H 4.587971 4.813972 4.007648 2.622647 2.340648 26 H 4.133655 5.157552 5.167645 4.164125 4.644194 27 H 5.831337 6.952440 7.042184 6.047778 6.457294 28 H 8.107759 9.315590 9.498986 8.527177 8.918275 29 O 10.316110 11.420548 11.375138 10.220926 10.381355 30 H 11.942272 12.981156 12.818074 11.590747 11.625926 31 H 11.647415 12.626712 12.393900 11.142513 11.122802 21 22 23 24 25 21 H 0.000000 22 H 2.474243 0.000000 23 H 4.278216 2.471627 0.000000 24 H 4.937270 4.268968 2.449435 0.000000 25 H 4.670349 5.874612 5.544629 3.815337 0.000000 26 H 6.182809 6.168081 4.597824 2.151915 3.042450 27 H 8.053170 7.913254 6.095108 3.766872 4.615066 28 H 10.521563 10.225206 8.194814 6.020004 6.958965 29 O 12.333877 12.408984 10.551001 8.204830 8.138833 30 H 13.728381 13.999574 12.246677 9.853251 9.308023 31 H 13.271112 13.657699 12.012358 9.607116 8.815921 26 27 28 29 30 26 H 0.000000 27 H 2.046239 0.000000 28 H 4.451751 2.480677 0.000000 29 O 6.277794 4.570943 2.784770 0.000000 30 H 7.836633 6.371228 4.816706 2.058798 0.000000 31 H 7.547939 5.953449 4.521643 2.060739 1.804469 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 -5.890757 0.087667 -0.004093 2 8 0 -4.991722 -0.935045 -0.400947 3 6 0 -3.742576 -0.433593 -0.160819 4 6 0 -3.844941 0.928996 0.102322 5 6 0 -2.742098 1.706337 0.345020 6 6 0 -1.501460 1.062938 0.308924 7 6 0 -1.391220 -0.297506 0.048365 8 6 0 -2.538749 -1.075804 -0.188768 9 1 0 -2.443148 -2.133785 -0.382132 10 6 0 -0.080343 -1.016376 0.043942 11 8 0 -0.052002 -2.227706 0.092092 12 6 0 1.172272 -0.219741 -0.040611 13 6 0 2.351595 -0.828009 0.092772 14 6 0 3.679345 -0.216888 0.016026 15 6 0 3.876224 1.140116 -0.254061 16 6 0 5.152121 1.668598 -0.317653 17 6 0 6.259315 0.852773 -0.112848 18 6 0 6.080094 -0.495352 0.155401 19 6 0 4.799647 -1.023233 0.217887 20 1 0 4.656922 -2.076107 0.425786 21 1 0 6.935596 -1.136866 0.315401 22 1 0 7.255948 1.269157 -0.164496 23 1 0 5.288638 2.720331 -0.528807 24 1 0 3.026280 1.787874 -0.419293 25 1 0 2.327747 -1.897477 0.278585 26 1 0 1.103226 0.839907 -0.235010 27 1 0 -0.618483 1.646472 0.521472 28 1 0 -2.834249 2.761413 0.553782 29 8 0 -5.151270 1.303909 0.041884 30 1 0 -6.689309 0.177237 -0.735095 31 1 0 -6.280039 -0.132947 0.994758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4797843 0.1258408 0.1166480 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 1233.0272109467 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= 3.09D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 0.000022 -0.000029 Ang= 0.02 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) = -842.532294204 A.U. after 12 cycles NFock= 12 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 -0.000640914 0.000254609 -0.000385519 2 8 -0.000110757 0.000439628 0.000620571 3 6 0.000466761 -0.000198795 -0.000354227 4 6 -0.000099147 0.000038503 0.000453423 5 6 -0.000144163 -0.000097362 -0.000014064 6 6 0.000120385 -0.000085117 0.000035540 7 6 0.000282068 0.000162228 0.000330163 8 6 -0.000335233 -0.000047665 0.000214485 9 1 -0.000016006 0.000032632 0.000090542 10 6 0.001138446 -0.000949950 -0.001473018 11 8 -0.000879710 0.000722038 0.001185731 12 6 -0.000633601 0.000027086 -0.000530754 13 6 0.000461505 0.000146391 0.000645337 14 6 -0.000315679 0.000010952 -0.000261008 15 6 0.000121777 -0.000099755 -0.000097747 16 6 -0.000076203 0.000050619 0.000025213 17 6 0.000060635 -0.000010540 0.000028606 18 6 -0.000056990 -0.000029241 -0.000083773 19 6 0.000023723 0.000078546 0.000075564 20 1 -0.000051804 0.000041216 0.000040751 21 1 0.000059344 0.000047744 0.000089231 22 1 0.000081785 -0.000023985 0.000014327 23 1 0.000054358 -0.000071605 -0.000070289 24 1 -0.000066405 -0.000060261 -0.000054426 25 1 -0.000118013 0.000021439 -0.000000411 26 1 0.000032396 -0.000063275 -0.000066644 27 1 0.000120858 0.000028802 0.000001170 28 1 0.000114970 -0.000028637 -0.000040538 29 8 0.000502578 0.000082687 -0.000454240 30 1 -0.000009095 -0.000247121 0.000041821 31 1 -0.000087870 -0.000171810 -0.000005817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473018 RMS 0.000352701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642303 RMS 0.000178848 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 2 3 4 5 DE= -9.16D-05 DEPred=-7.36D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 4.9191D-01 8.2447D-02 Trust test= 1.24D+00 RLast= 2.75D-02 DXMaxT set to 2.92D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00654 0.00865 0.01032 0.01286 0.01657 Eigenvalues --- 0.01789 0.01924 0.01999 0.02025 0.02030 Eigenvalues --- 0.02045 0.02087 0.02091 0.02106 0.02129 Eigenvalues --- 0.02140 0.02141 0.02150 0.02166 0.02170 Eigenvalues --- 0.02189 0.02203 0.02238 0.02283 0.02760 Eigenvalues --- 0.04826 0.07664 0.09903 0.11628 0.11870 Eigenvalues --- 0.15691 0.15979 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16030 Eigenvalues --- 0.21712 0.22000 0.22002 0.22206 0.22453 Eigenvalues --- 0.22555 0.23468 0.23483 0.24522 0.24794 Eigenvalues --- 0.24880 0.24982 0.25087 0.26118 0.32785 Eigenvalues --- 0.33816 0.34144 0.34902 0.35126 0.35181 Eigenvalues --- 0.35296 0.35313 0.35330 0.35411 0.35505 Eigenvalues --- 0.35574 0.35619 0.35846 0.36081 0.36914 Eigenvalues --- 0.38876 0.41105 0.41345 0.41756 0.41836 Eigenvalues --- 0.44105 0.45142 0.45220 0.46308 0.46513 Eigenvalues --- 0.46674 0.47822 0.48180 0.49758 0.53455 Eigenvalues --- 0.60370 0.85017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.00537025D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56410 -0.39701 -0.07069 -0.09640 Iteration 1 RMS(Cart)= 0.01095279 RMS(Int)= 0.00009942 Iteration 2 RMS(Cart)= 0.00012249 RMS(Int)= 0.00002832 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68028 0.00052 0.00088 0.00055 0.00141 2.68169 R2 2.69125 0.00057 0.00140 0.00090 0.00228 2.69353 R3 2.05283 0.00015 0.00075 0.00024 0.00099 2.05382 R4 2.06829 -0.00015 0.00031 -0.00072 -0.00041 2.06788 R5 2.58380 0.00020 0.00047 -0.00041 0.00007 2.58388 R6 2.62962 -0.00011 0.00130 -0.00081 0.00050 2.63012 R7 2.57892 0.00008 0.00065 -0.00041 0.00023 2.57915 R8 2.59067 0.00011 0.00086 -0.00049 0.00037 2.59103 R9 2.57080 0.00029 0.00042 -0.00053 -0.00011 2.57069 R10 2.64187 0.00007 0.00122 -0.00027 0.00096 2.64283 R11 2.03991 0.00011 0.00062 -0.00006 0.00056 2.04047 R12 2.62587 0.00008 0.00098 -0.00095 0.00005 2.62592 R13 2.03997 0.00012 0.00046 0.00017 0.00063 2.04061 R14 2.65828 0.00017 0.00117 0.00007 0.00125 2.65952 R15 2.82525 -0.00052 0.00055 -0.00187 -0.00132 2.82392 R16 2.04043 0.00008 0.00066 -0.00015 0.00050 2.04093 R17 2.29152 0.00164 0.00148 0.00055 0.00202 2.29354 R18 2.80980 -0.00052 0.00082 -0.00142 -0.00060 2.80920 R19 2.52021 0.00046 0.00122 0.00000 0.00122 2.52143 R20 2.04004 0.00010 0.00043 0.00006 0.00049 2.04053 R21 2.76590 -0.00026 0.00026 -0.00062 -0.00035 2.76555 R22 2.05177 0.00008 0.00067 -0.00019 0.00049 2.05226 R23 2.64100 0.00017 0.00110 -0.00022 0.00087 2.64188 R24 2.63616 0.00014 0.00084 -0.00029 0.00054 2.63671 R25 2.61251 0.00005 0.00103 -0.00050 0.00053 2.61303 R26 2.04344 0.00008 0.00059 -0.00010 0.00050 2.04393 R27 2.62760 0.00011 0.00111 -0.00035 0.00075 2.62835 R28 2.04350 0.00010 0.00056 -0.00003 0.00053 2.04402 R29 2.61952 0.00009 0.00103 -0.00046 0.00057 2.62008 R30 2.04346 0.00008 0.00056 -0.00008 0.00048 2.04393 R31 2.61992 0.00005 0.00101 -0.00036 0.00065 2.62057 R32 2.04320 0.00012 0.00057 0.00002 0.00059 2.04379 R33 2.04592 0.00009 0.00059 -0.00010 0.00049 2.04640 A1 1.87098 -0.00017 0.00045 0.00125 0.00153 1.87251 A2 1.91466 0.00006 0.00007 -0.00069 -0.00057 1.91409 A3 1.91289 0.00004 0.00055 0.00079 0.00137 1.91426 A4 1.91029 0.00001 -0.00009 -0.00160 -0.00165 1.90864 A5 1.90431 0.00003 0.00021 0.00035 0.00059 1.90490 A6 1.94903 0.00003 -0.00111 -0.00005 -0.00117 1.94787 A7 1.83952 0.00001 0.00159 0.00183 0.00325 1.84277 A8 1.90194 0.00015 0.00021 0.00084 0.00099 1.90292 A9 2.25198 -0.00024 -0.00037 -0.00110 -0.00142 2.25056 A10 2.12888 0.00009 0.00017 0.00027 0.00044 2.12932 A11 2.12884 0.00001 -0.00013 -0.00002 -0.00014 2.12870 A12 1.90932 0.00008 0.00018 0.00092 0.00104 1.91036 A13 2.24474 -0.00009 -0.00005 -0.00091 -0.00090 2.24384 A14 2.03573 0.00002 0.00015 0.00013 0.00027 2.03600 A15 2.11738 0.00007 0.00019 0.00034 0.00054 2.11792 A16 2.13007 -0.00009 -0.00034 -0.00048 -0.00081 2.12927 A17 2.12449 -0.00009 -0.00027 -0.00031 -0.00057 2.12392 A18 2.06236 0.00005 -0.00023 0.00031 0.00007 2.06243 A19 2.09585 0.00004 0.00050 -0.00002 0.00048 2.09633 A20 2.10433 0.00010 0.00025 0.00044 0.00069 2.10502 A21 2.14227 -0.00007 0.00078 -0.00093 -0.00015 2.14213 A22 2.03614 -0.00004 -0.00103 0.00054 -0.00049 2.03565 A23 2.04404 -0.00014 -0.00017 -0.00050 -0.00068 2.04336 A24 2.14465 0.00010 0.00012 0.00053 0.00066 2.14531 A25 2.09450 0.00004 0.00005 -0.00003 0.00002 2.09452 A26 2.09520 0.00002 0.00067 0.00023 0.00082 2.09602 A27 2.07283 -0.00006 -0.00052 -0.00085 -0.00143 2.07140 A28 2.11504 0.00004 0.00008 0.00061 0.00061 2.11566 A29 2.08853 -0.00011 -0.00062 -0.00004 -0.00066 2.08788 A30 2.07403 0.00005 0.00004 -0.00039 -0.00035 2.07368 A31 2.12030 0.00006 0.00056 0.00047 0.00103 2.12132 A32 2.22245 -0.00013 -0.00024 -0.00042 -0.00067 2.22179 A33 2.03415 -0.00003 0.00040 -0.00041 0.00000 2.03415 A34 2.02658 0.00016 -0.00016 0.00083 0.00067 2.02725 A35 2.14521 0.00007 -0.00017 0.00012 -0.00004 2.14517 A36 2.07098 -0.00009 -0.00011 -0.00014 -0.00025 2.07073 A37 2.06699 0.00002 0.00028 0.00002 0.00029 2.06729 A38 2.10608 -0.00005 -0.00017 -0.00010 -0.00027 2.10580 A39 2.09492 0.00000 -0.00008 -0.00013 -0.00022 2.09470 A40 2.08219 0.00005 0.00025 0.00023 0.00049 2.08267 A41 2.09881 0.00004 0.00003 0.00011 0.00014 2.09895 A42 2.09127 -0.00003 -0.00001 -0.00005 -0.00006 2.09121 A43 2.09310 -0.00001 -0.00002 -0.00007 -0.00008 2.09302 A44 2.08998 -0.00001 -0.00007 -0.00002 -0.00009 2.08989 A45 2.09547 0.00001 0.00005 0.00000 0.00005 2.09552 A46 2.09774 0.00001 0.00002 0.00002 0.00004 2.09777 A47 2.09259 0.00003 0.00015 0.00003 0.00018 2.09276 A48 2.09829 -0.00002 -0.00002 -0.00008 -0.00010 2.09819 A49 2.09230 -0.00001 -0.00012 0.00005 -0.00007 2.09223 A50 2.11192 -0.00003 -0.00021 -0.00003 -0.00025 2.11167 A51 2.07607 0.00000 0.00019 -0.00002 0.00017 2.07624 A52 2.09520 0.00002 0.00002 0.00006 0.00008 2.09527 A53 1.83867 0.00000 0.00145 0.00164 0.00292 1.84160 D1 0.32843 -0.00019 -0.00924 -0.01643 -0.02567 0.30277 D2 2.40116 -0.00025 -0.00905 -0.01800 -0.02707 2.37409 D3 -1.73618 -0.00015 -0.01003 -0.01799 -0.02800 -1.76418 D4 -0.32421 0.00019 0.00916 0.01619 0.02535 -0.29886 D5 -2.39976 0.00021 0.00886 0.01717 0.02606 -2.37369 D6 1.74596 0.00015 0.01017 0.01803 0.02817 1.77413 D7 -0.20883 0.00009 0.00573 0.01035 0.01611 -0.19272 D8 2.96274 0.00012 0.00548 0.01036 0.01586 2.97860 D9 -3.11081 0.00003 -0.00011 -0.00026 -0.00037 -3.11118 D10 0.00720 -0.00001 -0.00016 -0.00042 -0.00057 0.00663 D11 0.00333 -0.00001 0.00012 -0.00030 -0.00018 0.00315 D12 3.12135 -0.00004 0.00007 -0.00046 -0.00039 3.12096 D13 3.09769 -0.00002 -0.00015 0.00066 0.00051 3.09820 D14 -0.04378 -0.00002 0.00028 0.00014 0.00043 -0.04335 D15 -0.01049 0.00002 -0.00043 0.00067 0.00024 -0.01025 D16 3.13123 0.00002 0.00000 0.00015 0.00015 3.13138 D17 0.00540 0.00000 0.00001 0.00011 0.00012 0.00552 D18 -3.13519 -0.00001 0.00004 -0.00002 0.00002 -3.13517 D19 -3.10773 0.00003 0.00007 0.00027 0.00034 -3.10739 D20 0.03486 0.00003 0.00010 0.00015 0.00024 0.03510 D21 0.19675 -0.00008 -0.00552 -0.00969 -0.01523 0.18152 D22 -2.97044 -0.00011 -0.00558 -0.00985 -0.01544 -2.98587 D23 -0.00667 0.00001 0.00020 -0.00032 -0.00012 -0.00679 D24 -3.11475 0.00002 0.00025 0.00012 0.00038 -3.11437 D25 3.13392 0.00001 0.00017 -0.00020 -0.00003 3.13389 D26 0.02584 0.00002 0.00023 0.00025 0.00047 0.02631 D27 -0.00055 0.00000 -0.00054 0.00073 0.00019 -0.00036 D28 -3.10935 -0.00003 -0.00049 -0.00116 -0.00165 -3.11100 D29 3.10690 -0.00001 -0.00061 0.00028 -0.00033 3.10657 D30 -0.00190 -0.00004 -0.00056 -0.00161 -0.00217 -0.00407 D31 0.00907 -0.00001 0.00063 -0.00088 -0.00024 0.00883 D32 -3.13265 -0.00001 0.00021 -0.00037 -0.00015 -3.13280 D33 3.11980 0.00001 0.00062 0.00087 0.00149 3.12129 D34 -0.02192 0.00001 0.00020 0.00138 0.00158 -0.02033 D35 2.87112 0.00001 -0.00199 0.00203 0.00003 2.87115 D36 -0.28616 0.00002 -0.00149 0.00167 0.00018 -0.28598 D37 -0.23888 -0.00002 -0.00197 0.00021 -0.00176 -0.24064 D38 2.88702 -0.00001 -0.00147 -0.00014 -0.00161 2.88541 D39 3.02121 -0.00002 -0.00234 -0.00221 -0.00455 3.01667 D40 -0.14754 -0.00001 -0.00316 -0.00034 -0.00350 -0.15104 D41 -0.13625 -0.00001 -0.00182 -0.00257 -0.00440 -0.14065 D42 2.97817 0.00000 -0.00264 -0.00071 -0.00335 2.97483 D43 3.12148 0.00002 -0.00035 0.00200 0.00166 3.12313 D44 -0.01920 0.00000 -0.00063 0.00086 0.00023 -0.01897 D45 0.00779 0.00001 0.00050 0.00010 0.00060 0.00839 D46 -3.13288 -0.00001 0.00022 -0.00105 -0.00083 -3.13371 D47 -0.03103 -0.00004 -0.00216 -0.00470 -0.00685 -0.03788 D48 3.11332 -0.00005 -0.00229 -0.00510 -0.00739 3.10593 D49 3.10965 -0.00003 -0.00188 -0.00355 -0.00543 3.10422 D50 -0.02919 -0.00003 -0.00201 -0.00396 -0.00597 -0.03515 D51 -3.14007 -0.00001 -0.00042 -0.00086 -0.00128 -3.14135 D52 -0.00221 -0.00003 -0.00080 -0.00151 -0.00231 -0.00452 D53 -0.00123 -0.00001 -0.00029 -0.00046 -0.00075 -0.00198 D54 3.13663 -0.00002 -0.00067 -0.00111 -0.00178 3.13485 D55 3.14087 0.00001 0.00042 0.00085 0.00127 -3.14104 D56 -0.00058 0.00001 0.00032 0.00076 0.00108 0.00051 D57 0.00192 0.00001 0.00030 0.00046 0.00076 0.00267 D58 -3.13953 0.00001 0.00020 0.00037 0.00057 -3.13896 D59 0.00006 0.00000 0.00011 0.00008 0.00019 0.00026 D60 3.14027 0.00000 -0.00005 0.00005 -0.00001 3.14026 D61 -3.13782 0.00001 0.00049 0.00073 0.00122 -3.13660 D62 0.00238 0.00001 0.00033 0.00069 0.00102 0.00340 D63 0.00046 0.00000 0.00007 0.00030 0.00037 0.00083 D64 3.14029 0.00000 -0.00002 0.00015 0.00013 3.14042 D65 -3.13975 0.00001 0.00023 0.00034 0.00057 -3.13918 D66 0.00008 0.00000 0.00014 0.00018 0.00033 0.00041 D67 0.00022 0.00000 -0.00006 -0.00030 -0.00036 -0.00015 D68 3.14105 0.00000 0.00013 0.00001 0.00014 3.14119 D69 -3.13961 0.00000 0.00003 -0.00015 -0.00012 -3.13973 D70 0.00122 0.00000 0.00022 0.00016 0.00039 0.00161 D71 -0.00143 0.00000 -0.00013 -0.00008 -0.00021 -0.00163 D72 3.14002 0.00000 -0.00003 0.00000 -0.00002 3.14000 D73 3.14092 -0.00001 -0.00032 -0.00039 -0.00071 3.14021 D74 -0.00081 -0.00001 -0.00022 -0.00031 -0.00053 -0.00134 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.059137 0.001800 NO RMS Displacement 0.010957 0.001200 NO Predicted change in Energy=-2.306823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005163 -0.018649 0.006616 2 8 0 0.026050 0.020397 1.425016 3 6 0 1.348223 0.009501 1.773336 4 6 0 2.111646 -0.285745 0.647668 5 6 0 3.476845 -0.398950 0.705742 6 6 0 4.069391 -0.209351 1.958263 7 6 0 3.313630 0.087152 3.086019 8 6 0 1.914059 0.207066 2.999528 9 1 0 1.336941 0.445835 3.880635 10 6 0 3.925339 0.331787 4.427312 11 8 0 3.273451 0.855212 5.307145 12 6 0 5.329961 -0.095928 4.659634 13 6 0 5.942035 0.239353 5.796851 14 6 0 7.303372 -0.107534 6.206922 15 6 0 8.149448 -0.906952 5.432618 16 6 0 9.428145 -1.205971 5.865679 17 6 0 9.889470 -0.713224 7.081773 18 6 0 9.061355 0.079875 7.861241 19 6 0 7.779033 0.377913 7.425490 20 1 0 7.129754 0.995916 8.033112 21 1 0 9.412060 0.466809 8.808337 22 1 0 10.889864 -0.950006 7.417946 23 1 0 10.070945 -1.826816 5.256311 24 1 0 7.804556 -1.301964 4.486636 25 1 0 5.368308 0.837179 6.498889 26 1 0 5.822708 -0.694674 3.908183 27 1 0 5.145457 -0.267574 2.027191 28 1 0 4.059932 -0.622611 -0.175102 29 8 0 1.291387 -0.456603 -0.424032 30 1 0 -0.747599 -0.727216 -0.328787 31 1 0 -0.182509 0.985015 -0.386925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419091 0.000000 3 C 2.219438 1.367328 0.000000 4 C 2.218007 2.246709 1.391802 0.000000 5 C 3.561739 3.549816 2.416117 1.371116 0.000000 6 C 4.512565 4.084818 2.736210 2.357173 1.398524 7 C 4.521048 3.683961 2.364739 2.743971 2.434883 8 C 3.557015 2.465464 1.364826 2.411048 2.840953 9 H 4.122790 2.815936 2.152028 3.404035 3.920817 10 C 5.918880 4.931044 3.713352 4.237515 3.819058 11 O 6.288159 5.129664 4.112120 4.935818 4.773595 12 C 7.071777 6.213514 4.918950 5.146792 4.377114 13 C 8.296977 7.359331 6.111023 6.439075 5.692449 14 C 9.576824 8.708754 7.425239 7.608620 6.707475 15 C 9.826492 9.105517 7.777331 7.728952 6.665931 16 C 11.159343 10.470093 9.138368 9.033583 7.917967 17 C 12.175377 11.394040 10.082397 10.103218 9.048442 18 C 11.988305 11.093478 9.826492 10.023362 9.089400 19 C 10.753139 9.810313 8.569590 8.859943 8.016692 20 H 10.780250 9.750958 8.578107 9.020469 8.305405 21 H 12.891690 11.950309 10.711014 10.975378 10.081090 22 H 13.201210 12.445053 11.127676 11.105631 10.015498 23 H 11.495596 10.908296 9.570217 9.325500 8.138098 24 H 9.085593 8.463292 7.125038 6.941153 5.817188 25 H 8.464358 7.412896 6.259151 6.789962 6.218215 26 H 7.037263 6.346549 5.007439 4.956830 3.980723 27 H 5.528771 5.162738 3.815782 3.332780 2.132546 28 H 4.103528 4.387030 3.398431 2.141553 1.079768 29 O 1.425355 2.290761 2.246978 1.360351 2.460882 30 H 1.086837 2.057495 3.058455 3.053464 4.361644 31 H 1.094275 2.063278 2.821613 2.819284 4.062039 6 7 8 9 10 6 C 0.000000 7 C 1.389575 0.000000 8 C 2.429627 1.407359 0.000000 9 H 3.404565 2.160410 1.080012 0.000000 10 C 2.531755 1.494356 2.469690 2.647956 0.000000 11 O 3.603030 2.350518 2.755564 2.439794 1.213688 12 C 2.983171 2.564249 3.810006 4.104213 1.486566 13 C 4.294518 3.778926 4.904145 4.992135 2.439517 14 C 5.340422 5.069120 6.279414 6.427763 3.843322 15 C 5.404133 5.466251 6.785354 7.116807 4.515330 16 C 6.706519 6.840027 8.165352 8.493318 5.891899 17 C 7.770300 7.736170 9.006599 9.205241 6.611284 18 C 7.736182 7.472559 8.645014 8.697455 6.183364 19 C 6.633015 6.233408 7.349574 7.353309 4.882843 20 H 6.908132 6.313667 7.291277 7.148590 4.869409 21 H 8.713485 8.371375 9.488400 9.459928 7.022515 22 H 8.767871 8.788664 10.071062 10.281988 7.687099 23 H 7.036474 7.350833 8.704282 9.129089 6.566223 24 H 4.640898 4.905077 6.259921 6.726967 4.209630 25 H 4.837322 4.053630 4.957257 4.822895 2.574686 26 H 2.666805 2.753666 4.112946 4.628566 2.218812 27 H 1.079842 2.145352 3.407734 4.295230 2.758351 28 H 2.173044 3.419888 3.920638 5.000526 4.702254 29 O 3.667938 4.087247 3.542448 4.398480 5.576271 30 H 5.357441 5.368210 4.362911 4.841548 6.751171 31 H 5.000508 5.009041 4.058186 4.561964 6.362233 11 12 13 14 15 11 O 0.000000 12 C 2.356517 0.000000 13 C 2.782163 1.334282 0.000000 14 C 4.239899 2.507705 1.463465 0.000000 15 C 5.186165 3.033936 2.513833 1.398020 0.000000 16 C 6.514652 4.413824 3.774475 2.416127 1.382758 17 C 7.027162 5.199705 4.259187 2.796449 2.405187 18 C 6.373726 4.919806 3.743969 2.421239 2.775539 19 C 5.001546 3.724572 2.458908 1.395285 2.399923 20 H 4.724592 3.976397 2.642713 2.140728 3.379831 21 H 7.077551 5.847387 4.600202 3.397616 3.857058 22 H 8.107036 6.265002 5.340744 3.878049 3.384267 23 H 7.307652 5.082216 4.648563 3.393973 2.137612 24 H 5.085032 2.758273 2.749783 2.153423 1.081603 25 H 2.410187 2.062769 1.086009 2.173063 3.451618 26 H 3.295141 1.079803 2.110382 2.796659 2.789746 27 H 3.939943 2.644478 3.886110 4.706630 4.585815 28 H 5.732150 5.026434 6.320562 7.177425 6.946330 29 O 6.204500 6.502602 7.798221 8.957419 9.029737 30 H 7.101877 7.887941 9.121891 10.388341 10.601110 31 H 6.662053 7.551393 8.735281 10.035482 10.337704 16 17 18 19 20 16 C 0.000000 17 C 1.390865 0.000000 18 C 2.402125 1.386489 0.000000 19 C 2.767900 2.400556 1.386743 0.000000 20 H 3.850802 3.382638 2.144704 1.082910 0.000000 21 H 3.384921 2.145093 1.081528 2.141716 2.467762 22 H 2.147481 1.081603 2.144904 3.382410 4.278256 23 H 1.081651 2.146003 3.382366 3.849550 4.932448 24 H 2.132373 3.380565 3.857069 3.385189 4.279381 25 H 4.588866 4.815020 4.008505 2.623187 2.341310 26 H 4.134294 5.158544 5.168697 4.165225 4.645590 27 H 5.827178 6.946443 7.034993 6.041027 6.450189 28 H 8.102410 9.308811 9.491603 8.520666 8.911690 29 O 10.311587 11.416216 11.371278 10.217678 10.378807 30 H 11.922516 12.963944 12.804044 11.578151 11.616507 31 H 11.673053 12.653468 12.421778 11.170880 11.151966 21 22 23 24 25 21 H 0.000000 22 H 2.474765 0.000000 23 H 4.279221 2.472264 0.000000 24 H 4.938596 4.270314 2.450386 0.000000 25 H 4.671473 5.875907 5.545779 3.815809 0.000000 26 H 6.184173 6.169254 4.598556 2.152006 3.043815 27 H 8.045320 7.907223 6.092528 3.766915 4.611532 28 H 10.513529 10.218098 8.190399 6.017934 6.955931 29 O 12.330233 12.404468 10.546299 8.200650 8.137689 30 H 13.716100 13.981847 12.224702 9.831479 9.298860 31 H 13.299517 13.684216 12.036854 9.631983 8.845782 26 27 28 29 30 26 H 0.000000 27 H 2.044314 0.000000 28 H 4.448122 2.480828 0.000000 29 O 6.273566 4.571441 2.784666 0.000000 30 H 7.818050 6.363176 4.811124 2.059070 0.000000 31 H 7.571787 5.981986 4.541766 2.062041 1.804008 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 -5.893436 0.093269 -0.018628 2 8 0 -4.991166 -0.934657 -0.396909 3 6 0 -3.741843 -0.433417 -0.157035 4 6 0 -3.842862 0.928981 0.109011 5 6 0 -2.738895 1.704849 0.352412 6 6 0 -1.498292 1.060422 0.313886 7 6 0 -1.390023 -0.299645 0.050421 8 6 0 -2.538737 -1.077118 -0.187595 9 1 0 -2.443915 -2.135000 -0.383350 10 6 0 -0.080352 -1.019213 0.041222 11 8 0 -0.051835 -2.231703 0.086964 12 6 0 1.171271 -0.221777 -0.044870 13 6 0 2.351322 -0.829825 0.089548 14 6 0 3.678294 -0.217387 0.013444 15 6 0 3.874198 1.138582 -0.264820 16 6 0 5.149881 1.668604 -0.325882 17 6 0 6.257701 0.855645 -0.110618 18 6 0 6.079195 -0.491373 0.165117 19 6 0 4.799026 -1.021115 0.225108 20 1 0 4.656968 -2.073178 0.438831 21 1 0 6.935198 -1.130627 0.333395 22 1 0 7.254162 1.273342 -0.160218 23 1 0 5.285867 2.719390 -0.543424 24 1 0 3.023630 1.783534 -0.439285 25 1 0 2.327741 -1.899274 0.276997 26 1 0 1.100815 0.837879 -0.240159 27 1 0 -0.614438 1.642921 0.527326 28 1 0 -2.829281 2.759910 0.563539 29 8 0 -5.148472 1.306485 0.050442 30 1 0 -6.672388 0.191143 -0.770204 31 1 0 -6.311263 -0.127934 0.968250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4770737 0.1258868 0.1166877 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 1232.8487707137 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000007 0.000026 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) = -842.532326514 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000381772 -0.000100612 -0.000354015 2 8 0.000196882 0.000349839 0.000150576 3 6 0.000332273 -0.000214463 -0.000426256 4 6 -0.000171773 -0.000012838 0.000550688 5 6 -0.000000593 -0.000014748 0.000143773 6 6 -0.000099239 -0.000024809 -0.000249340 7 6 -0.000262841 0.000141983 0.000307042 8 6 0.000061186 -0.000054379 -0.000068509 9 1 0.000082704 -0.000023955 -0.000095316 10 6 0.000528494 -0.000339799 -0.000404197 11 8 -0.000012386 0.000029769 0.000020434 12 6 -0.000357237 0.000250070 0.000190407 13 6 0.000152480 -0.000031608 0.000037306 14 6 -0.000040653 -0.000060880 -0.000147849 15 6 0.000129863 0.000018784 0.000158349 16 6 -0.000124386 0.000095559 0.000080387 17 6 -0.000137895 0.000022240 -0.000058859 18 6 -0.000080757 -0.000025951 -0.000143036 19 6 0.000217660 -0.000061260 -0.000000525 20 1 0.000059442 -0.000060093 -0.000076822 21 1 -0.000005300 -0.000038809 -0.000089480 22 1 -0.000087284 0.000013606 -0.000043573 23 1 -0.000058393 0.000037970 0.000042770 24 1 0.000025959 0.000013750 0.000097724 25 1 -0.000011549 -0.000084238 -0.000127988 26 1 0.000005425 0.000067137 0.000142679 27 1 -0.000147183 0.000020555 -0.000010770 28 1 -0.000069213 0.000010879 0.000089064 29 8 0.000130962 0.000287043 0.000076545 30 1 0.000066881 -0.000016204 0.000077145 31 1 0.000058242 -0.000194538 0.000131648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550688 RMS 0.000172351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559228 RMS 0.000110220 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 2 3 4 5 6 DE= -3.23D-05 DEPred=-2.31D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 4.9191D-01 2.2475D-01 Trust test= 1.40D+00 RLast= 7.49D-02 DXMaxT set to 2.92D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00354 0.00865 0.01024 0.01288 0.01669 Eigenvalues --- 0.01789 0.01926 0.02000 0.02024 0.02029 Eigenvalues --- 0.02043 0.02082 0.02091 0.02107 0.02129 Eigenvalues --- 0.02140 0.02141 0.02150 0.02166 0.02170 Eigenvalues --- 0.02193 0.02203 0.02237 0.02305 0.02760 Eigenvalues --- 0.04821 0.07714 0.09896 0.11646 0.11887 Eigenvalues --- 0.15682 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16027 0.16034 Eigenvalues --- 0.21805 0.22001 0.22005 0.22254 0.22461 Eigenvalues --- 0.22899 0.23475 0.23769 0.24557 0.24788 Eigenvalues --- 0.24923 0.25064 0.25335 0.27025 0.32186 Eigenvalues --- 0.33601 0.34150 0.34910 0.35149 0.35192 Eigenvalues --- 0.35296 0.35313 0.35331 0.35411 0.35504 Eigenvalues --- 0.35582 0.35620 0.35745 0.36372 0.36910 Eigenvalues --- 0.38964 0.41233 0.41368 0.41829 0.41866 Eigenvalues --- 0.44230 0.45151 0.45224 0.46328 0.46566 Eigenvalues --- 0.46711 0.47819 0.48196 0.49920 0.53502 Eigenvalues --- 0.64167 0.87329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.80519137D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64960 -0.81545 0.13812 0.02134 0.00639 Iteration 1 RMS(Cart)= 0.00959958 RMS(Int)= 0.00005881 Iteration 2 RMS(Cart)= 0.00007670 RMS(Int)= 0.00002504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68169 0.00008 0.00037 0.00029 0.00064 2.68234 R2 2.69353 0.00000 0.00091 0.00022 0.00112 2.69465 R3 2.05382 -0.00006 0.00045 -0.00001 0.00044 2.05427 R4 2.06788 -0.00024 -0.00032 -0.00068 -0.00100 2.06688 R5 2.58388 -0.00007 -0.00025 -0.00020 -0.00044 2.58343 R6 2.63012 -0.00056 0.00012 -0.00107 -0.00094 2.62918 R7 2.57915 -0.00014 -0.00011 -0.00010 -0.00022 2.57892 R8 2.59103 -0.00018 -0.00008 -0.00018 -0.00027 2.59077 R9 2.57069 -0.00002 -0.00046 -0.00020 -0.00065 2.57005 R10 2.64283 -0.00030 0.00035 -0.00030 0.00006 2.64289 R11 2.04047 -0.00011 0.00015 -0.00023 -0.00008 2.04039 R12 2.62592 -0.00007 -0.00039 0.00036 -0.00002 2.62590 R13 2.04061 -0.00014 0.00026 -0.00053 -0.00027 2.04034 R14 2.65952 -0.00024 0.00053 -0.00025 0.00028 2.65980 R15 2.82392 -0.00018 -0.00077 0.00039 -0.00038 2.82354 R16 2.04093 -0.00013 0.00012 -0.00030 -0.00018 2.04074 R17 2.29354 0.00003 0.00054 0.00000 0.00054 2.29408 R18 2.80920 -0.00039 -0.00025 -0.00040 -0.00065 2.80855 R19 2.52143 -0.00020 0.00031 -0.00021 0.00010 2.52153 R20 2.04053 -0.00013 0.00018 -0.00046 -0.00029 2.04024 R21 2.76555 -0.00017 -0.00014 -0.00016 -0.00031 2.76524 R22 2.05226 -0.00012 0.00010 -0.00023 -0.00013 2.05213 R23 2.64188 -0.00022 0.00022 -0.00027 -0.00005 2.64183 R24 2.63671 -0.00014 0.00005 -0.00008 -0.00003 2.63668 R25 2.61303 -0.00028 0.00004 -0.00032 -0.00027 2.61276 R26 2.04393 -0.00010 0.00013 -0.00021 -0.00008 2.04385 R27 2.62835 -0.00025 0.00017 -0.00028 -0.00011 2.62825 R28 2.04402 -0.00009 0.00015 -0.00020 -0.00005 2.04398 R29 2.62008 -0.00025 0.00005 -0.00028 -0.00023 2.61985 R30 2.04393 -0.00010 0.00013 -0.00021 -0.00008 2.04385 R31 2.62057 -0.00028 0.00016 -0.00034 -0.00018 2.62039 R32 2.04379 -0.00009 0.00019 -0.00020 -0.00002 2.04377 R33 2.04640 -0.00010 0.00012 -0.00022 -0.00010 2.04631 A1 1.87251 -0.00020 0.00100 -0.00011 0.00073 1.87324 A2 1.91409 0.00009 -0.00038 0.00078 0.00044 1.91453 A3 1.91426 -0.00004 0.00092 -0.00102 -0.00006 1.91420 A4 1.90864 0.00010 -0.00111 0.00096 -0.00011 1.90852 A5 1.90490 -0.00001 0.00037 -0.00073 -0.00031 1.90458 A6 1.94787 0.00006 -0.00074 0.00011 -0.00064 1.94723 A7 1.84277 0.00005 0.00188 0.00168 0.00340 1.84617 A8 1.90292 0.00009 0.00048 0.00036 0.00079 1.90371 A9 2.25056 -0.00012 -0.00067 -0.00035 -0.00097 2.24959 A10 2.12932 0.00003 0.00019 0.00003 0.00023 2.12955 A11 2.12870 0.00003 -0.00008 0.00001 -0.00006 2.12863 A12 1.91036 0.00005 0.00064 0.00023 0.00082 1.91117 A13 2.24384 -0.00008 -0.00056 -0.00019 -0.00070 2.24314 A14 2.03600 0.00000 0.00014 0.00001 0.00014 2.03614 A15 2.11792 0.00000 0.00024 -0.00014 0.00011 2.11803 A16 2.12927 0.00000 -0.00037 0.00012 -0.00025 2.12902 A17 2.12392 0.00002 -0.00026 0.00027 0.00001 2.12393 A18 2.06243 -0.00001 0.00007 -0.00036 -0.00029 2.06214 A19 2.09633 -0.00001 0.00018 0.00008 0.00026 2.09660 A20 2.10502 -0.00012 0.00035 -0.00080 -0.00045 2.10457 A21 2.14213 0.00007 -0.00030 0.00101 0.00070 2.14283 A22 2.03565 0.00005 -0.00002 -0.00028 -0.00030 2.03536 A23 2.04336 0.00004 -0.00034 0.00049 0.00014 2.04350 A24 2.14531 -0.00001 0.00036 -0.00020 0.00017 2.14548 A25 2.09452 -0.00003 -0.00002 -0.00029 -0.00031 2.09421 A26 2.09602 -0.00024 0.00047 -0.00118 -0.00069 2.09533 A27 2.07140 0.00047 -0.00099 0.00269 0.00172 2.07312 A28 2.11566 -0.00023 0.00046 -0.00149 -0.00101 2.11465 A29 2.08788 0.00002 -0.00019 0.00007 -0.00012 2.08776 A30 2.07368 0.00008 -0.00040 0.00069 0.00029 2.07397 A31 2.12132 -0.00009 0.00061 -0.00075 -0.00014 2.12118 A32 2.22179 0.00002 -0.00028 0.00028 0.00000 2.22179 A33 2.03415 -0.00011 -0.00002 -0.00059 -0.00061 2.03353 A34 2.02725 0.00009 0.00030 0.00031 0.00061 2.02786 A35 2.14517 0.00008 -0.00009 0.00024 0.00015 2.14532 A36 2.07073 -0.00003 -0.00003 -0.00002 -0.00005 2.07068 A37 2.06729 -0.00006 0.00012 -0.00022 -0.00010 2.06719 A38 2.10580 0.00001 -0.00011 0.00010 -0.00001 2.10579 A39 2.09470 0.00000 -0.00014 -0.00005 -0.00019 2.09451 A40 2.08267 -0.00001 0.00024 -0.00004 0.00020 2.08287 A41 2.09895 0.00002 0.00005 0.00003 0.00008 2.09903 A42 2.09121 -0.00001 0.00000 -0.00001 -0.00001 2.09120 A43 2.09302 -0.00001 -0.00005 -0.00002 -0.00007 2.09295 A44 2.08989 0.00001 -0.00002 0.00000 -0.00002 2.08987 A45 2.09552 -0.00001 0.00001 -0.00001 0.00000 2.09553 A46 2.09777 0.00000 0.00001 0.00000 0.00001 2.09779 A47 2.09276 -0.00001 0.00006 -0.00008 -0.00001 2.09275 A48 2.09819 -0.00001 -0.00005 -0.00004 -0.00009 2.09810 A49 2.09223 0.00002 -0.00001 0.00012 0.00011 2.09234 A50 2.11167 0.00003 -0.00010 0.00017 0.00006 2.11174 A51 2.07624 -0.00003 0.00009 -0.00019 -0.00010 2.07613 A52 2.09527 0.00000 0.00002 0.00002 0.00004 2.09531 A53 1.84160 0.00007 0.00165 0.00169 0.00319 1.84479 D1 0.30277 -0.00016 -0.01501 -0.01077 -0.02578 0.27699 D2 2.37409 -0.00012 -0.01596 -0.00926 -0.02525 2.34884 D3 -1.76418 -0.00001 -0.01653 -0.00928 -0.02579 -1.78997 D4 -0.29886 0.00016 0.01488 0.01047 0.02535 -0.27351 D5 -2.37369 0.00011 0.01537 0.00908 0.02446 -2.34923 D6 1.77413 -0.00002 0.01675 0.00880 0.02552 1.79965 D7 -0.19272 0.00007 0.00940 0.00684 0.01627 -0.17645 D8 2.97860 0.00006 0.00903 0.00504 0.01410 2.99270 D9 -3.11118 -0.00002 -0.00041 -0.00244 -0.00286 -3.11404 D10 0.00663 0.00000 -0.00026 -0.00049 -0.00074 0.00589 D11 0.00315 -0.00001 -0.00009 -0.00080 -0.00089 0.00227 D12 3.12096 0.00000 0.00006 0.00116 0.00123 3.12219 D13 3.09820 0.00004 0.00055 0.00287 0.00343 3.10163 D14 -0.04335 0.00002 0.00035 0.00156 0.00191 -0.04144 D15 -0.01025 0.00002 0.00014 0.00086 0.00100 -0.00925 D16 3.13138 0.00000 -0.00006 -0.00045 -0.00051 3.13086 D17 0.00552 -0.00001 0.00013 -0.00030 -0.00017 0.00535 D18 -3.13517 0.00001 0.00004 0.00107 0.00111 -3.13406 D19 -3.10739 -0.00003 -0.00007 -0.00266 -0.00274 -3.11013 D20 0.03510 -0.00001 -0.00016 -0.00129 -0.00146 0.03364 D21 0.18152 -0.00006 -0.00900 -0.00605 -0.01508 0.16644 D22 -2.98587 -0.00004 -0.00883 -0.00393 -0.01278 -2.99865 D23 -0.00679 0.00002 -0.00023 0.00129 0.00106 -0.00573 D24 -3.11437 0.00002 -0.00001 0.00150 0.00149 -3.11287 D25 3.13389 0.00000 -0.00014 -0.00009 -0.00023 3.13366 D26 0.02631 0.00000 0.00008 0.00013 0.00020 0.02652 D27 -0.00036 -0.00001 0.00029 -0.00123 -0.00094 -0.00130 D28 -3.11100 0.00001 -0.00078 0.00156 0.00078 -3.11022 D29 3.10657 -0.00001 0.00007 -0.00146 -0.00139 3.10518 D30 -0.00407 0.00000 -0.00100 0.00133 0.00033 -0.00375 D31 0.00883 -0.00001 -0.00024 0.00013 -0.00011 0.00872 D32 -3.13280 0.00001 -0.00004 0.00140 0.00136 -3.13144 D33 3.12129 -0.00003 0.00076 -0.00247 -0.00171 3.11958 D34 -0.02033 -0.00001 0.00096 -0.00120 -0.00024 -0.02058 D35 2.87115 -0.00001 0.00039 -0.00058 -0.00019 2.87096 D36 -0.28598 0.00001 0.00061 0.00066 0.00127 -0.28472 D37 -0.24064 0.00001 -0.00064 0.00212 0.00147 -0.23917 D38 2.88541 0.00003 -0.00043 0.00335 0.00293 2.88834 D39 3.01667 -0.00002 -0.00274 -0.00241 -0.00516 3.01151 D40 -0.15104 -0.00001 -0.00175 -0.00233 -0.00408 -0.15513 D41 -0.14065 0.00000 -0.00252 -0.00116 -0.00368 -0.14433 D42 2.97483 0.00001 -0.00153 -0.00108 -0.00261 2.97222 D43 3.12313 0.00002 0.00121 0.00059 0.00179 3.12493 D44 -0.01897 0.00001 0.00036 0.00001 0.00036 -0.01861 D45 0.00839 0.00001 0.00021 0.00048 0.00069 0.00908 D46 -3.13371 0.00000 -0.00065 -0.00010 -0.00075 -3.13446 D47 -0.03788 -0.00003 -0.00406 -0.00361 -0.00766 -0.04554 D48 3.10593 -0.00004 -0.00436 -0.00416 -0.00852 3.09741 D49 3.10422 -0.00002 -0.00321 -0.00303 -0.00623 3.09798 D50 -0.03515 -0.00003 -0.00352 -0.00358 -0.00709 -0.04224 D51 -3.14135 -0.00001 -0.00071 -0.00090 -0.00161 3.14022 D52 -0.00452 -0.00002 -0.00127 -0.00112 -0.00239 -0.00691 D53 -0.00198 -0.00001 -0.00040 -0.00035 -0.00075 -0.00273 D54 3.13485 -0.00001 -0.00096 -0.00057 -0.00153 3.13332 D55 -3.14104 0.00001 0.00071 0.00098 0.00169 -3.13936 D56 0.00051 0.00001 0.00060 0.00067 0.00127 0.00178 D57 0.00267 0.00001 0.00041 0.00045 0.00086 0.00354 D58 -3.13896 0.00000 0.00031 0.00014 0.00045 -3.13851 D59 0.00026 0.00000 0.00009 0.00007 0.00016 0.00042 D60 3.14026 0.00000 0.00001 0.00003 0.00004 3.14031 D61 -3.13660 0.00000 0.00065 0.00028 0.00093 -3.13568 D62 0.00340 0.00000 0.00057 0.00025 0.00081 0.00421 D63 0.00083 0.00000 0.00022 0.00013 0.00035 0.00117 D64 3.14042 0.00000 0.00008 0.00007 0.00015 3.14057 D65 -3.13918 0.00000 0.00030 0.00016 0.00046 -3.13872 D66 0.00041 0.00000 0.00016 0.00011 0.00027 0.00068 D67 -0.00015 0.00000 -0.00021 -0.00003 -0.00024 -0.00039 D68 3.14119 0.00000 0.00007 -0.00009 -0.00002 3.14117 D69 -3.13973 0.00000 -0.00007 0.00003 -0.00005 -3.13978 D70 0.00161 0.00000 0.00021 -0.00004 0.00017 0.00178 D71 -0.00163 0.00000 -0.00011 -0.00027 -0.00037 -0.00201 D72 3.14000 0.00000 0.00000 0.00004 0.00004 3.14004 D73 3.14021 0.00000 -0.00039 -0.00020 -0.00059 3.13962 D74 -0.00134 0.00000 -0.00028 0.00011 -0.00017 -0.00151 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.042115 0.001800 NO RMS Displacement 0.009598 0.001200 NO Predicted change in Energy=-1.074190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001581 -0.017162 0.004993 2 8 0 0.027738 0.035189 1.423217 3 6 0 1.349570 0.016317 1.771570 4 6 0 2.112493 -0.275202 0.645209 5 6 0 3.477310 -0.391285 0.703260 6 6 0 4.069961 -0.208315 1.956753 7 6 0 3.314433 0.083514 3.085869 8 6 0 1.914980 0.206262 2.999032 9 1 0 1.338098 0.442572 3.880836 10 6 0 3.925335 0.322146 4.428385 11 8 0 3.272307 0.842249 5.309736 12 6 0 5.329800 -0.104455 4.661506 13 6 0 5.941061 0.231944 5.798891 14 6 0 7.302976 -0.111984 6.208958 15 6 0 8.147910 -0.916653 5.438902 16 6 0 9.427866 -1.210885 5.871055 17 6 0 9.891742 -0.708248 7.082056 18 6 0 9.064685 0.089616 7.857557 19 6 0 7.780998 0.382786 7.422825 20 1 0 7.132490 1.004552 8.027333 21 1 0 9.417446 0.484201 8.800714 22 1 0 10.893244 -0.941247 7.417429 23 1 0 10.069771 -1.835849 5.265007 24 1 0 7.800630 -1.319995 4.497369 25 1 0 5.365953 0.829469 6.499946 26 1 0 5.823766 -0.702395 3.910434 27 1 0 5.145864 -0.267596 2.025088 28 1 0 4.060460 -0.611065 -0.178466 29 8 0 1.293520 -0.437126 -0.428425 30 1 0 -0.740774 -0.741176 -0.321251 31 1 0 -0.204795 0.979061 -0.396542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419431 0.000000 3 C 2.222384 1.367094 0.000000 4 C 2.220903 2.246741 1.391303 0.000000 5 C 3.564861 3.549615 2.415513 1.370974 0.000000 6 C 4.516372 4.084546 2.735923 2.357180 1.398556 7 C 4.525143 3.683627 2.364864 2.744113 2.434911 8 C 3.560236 2.464577 1.364708 2.410663 2.840511 9 H 4.125505 2.814764 2.151936 3.403552 3.920273 10 C 5.922615 4.929973 3.713053 4.237409 3.819198 11 O 6.290988 5.126753 4.110680 4.934741 4.773181 12 C 7.076768 6.214328 4.920218 5.148869 4.379692 13 C 8.301128 7.358846 6.111267 6.440152 5.694202 14 C 9.581677 8.709424 7.426299 7.610719 6.710175 15 C 9.833571 9.108727 7.780564 7.734158 6.672093 16 C 11.166491 10.473699 9.141699 9.038786 7.923823 17 C 12.181038 11.396215 10.084391 10.106296 9.051765 18 C 11.992248 11.093696 9.826882 10.024172 9.090324 19 C 10.756557 9.809646 8.569378 8.860077 8.017074 20 H 10.782008 9.748410 8.576324 9.018530 8.303659 21 H 12.894750 11.949715 10.710667 10.975030 10.080697 22 H 13.207061 12.447619 11.129886 11.108923 10.018913 23 H 11.504079 10.913412 9.574786 9.332546 8.145972 24 H 9.094173 8.467867 7.129648 6.948786 5.826565 25 H 8.466268 7.409494 6.257003 6.788464 6.217619 26 H 7.044136 6.350135 5.010959 4.961626 3.986052 27 H 5.532373 5.162281 3.815328 3.332486 2.132277 28 H 4.106200 4.387013 3.397819 2.141453 1.079726 29 O 1.425948 2.292131 2.246938 1.360010 2.460030 30 H 1.087071 2.058282 3.053398 3.048330 4.354800 31 H 1.093747 2.063126 2.836131 2.833416 4.079867 6 7 8 9 10 6 C 0.000000 7 C 1.389565 0.000000 8 C 2.429436 1.407507 0.000000 9 H 3.404236 2.160276 1.079914 0.000000 10 C 2.532049 1.494154 2.469414 2.647283 0.000000 11 O 3.603114 2.350114 2.754300 2.437757 1.213974 12 C 2.985577 2.565086 3.810690 4.103945 1.486222 13 C 4.296146 3.779112 4.903998 4.991048 2.439174 14 C 5.342557 5.069554 6.279762 6.427087 3.842833 15 C 5.408953 5.468052 6.786996 7.116783 4.515075 16 C 6.710742 6.841550 8.167024 8.493482 5.891463 17 C 7.772503 7.736756 9.007560 9.205271 6.610725 18 C 7.736635 7.472245 8.645066 8.697071 6.182735 19 C 6.633185 6.232893 7.349236 7.352565 4.882262 20 H 6.906669 6.312205 7.289958 7.147324 4.868670 21 H 8.712920 8.370590 9.488085 9.459534 7.021880 22 H 8.770027 8.789251 10.072152 10.282182 7.686502 23 H 7.042098 7.353040 8.706634 9.129581 6.565895 24 H 4.648490 4.907967 6.262216 6.726892 4.209430 25 H 4.837065 4.052296 4.955200 4.820067 2.573737 26 H 2.671482 2.755779 4.115206 4.629584 2.218558 27 H 1.079700 2.145385 3.407597 4.295023 2.759225 28 H 2.172891 3.419778 3.920153 4.999934 4.702363 29 O 3.667431 4.087226 3.542262 4.398362 5.575979 30 H 5.349431 5.360344 4.356024 4.835339 6.742571 31 H 5.022091 5.031318 4.076835 4.578679 6.385095 11 12 13 14 15 11 O 0.000000 12 C 2.355786 0.000000 13 C 2.781006 1.334334 0.000000 14 C 4.238568 2.507606 1.463303 0.000000 15 C 5.184778 3.034098 2.513772 1.397995 0.000000 16 C 6.513168 4.413768 3.774225 2.415972 1.382613 17 C 7.025815 5.199514 4.258915 2.796344 2.405065 18 C 6.372558 4.919530 3.743714 2.421186 2.775418 19 C 5.000455 3.724333 2.458716 1.395269 2.399816 20 H 4.723631 3.975975 2.642420 2.140609 3.379657 21 H 7.076571 5.847085 4.599982 3.397590 3.856928 22 H 8.105672 6.264762 5.340428 3.877900 3.384086 23 H 7.306143 5.082250 4.648338 3.393804 2.137454 24 H 5.083400 2.758528 2.749631 2.153250 1.081560 25 H 2.408344 2.062373 1.085939 2.173261 3.451672 26 H 3.294529 1.079650 2.110218 2.796401 2.789940 27 H 3.940924 2.647856 3.888889 4.709789 4.592132 28 H 5.731812 5.029234 6.322666 7.180680 6.953808 29 O 6.203135 6.504584 7.799150 8.959583 9.035382 30 H 7.093664 7.879413 9.113178 10.379857 10.593340 31 H 6.683604 7.575592 8.758602 10.059306 10.364064 16 17 18 19 20 16 C 0.000000 17 C 1.390808 0.000000 18 C 2.401956 1.386366 0.000000 19 C 2.767661 2.400358 1.386648 0.000000 20 H 3.850512 3.382410 2.144600 1.082860 0.000000 21 H 3.384719 2.144919 1.081518 2.141688 2.467774 22 H 2.147396 1.081560 2.144766 3.382184 4.278012 23 H 1.081626 2.145890 3.382148 3.849285 4.932133 24 H 2.132327 3.380472 3.856903 3.384987 4.279086 25 H 4.588865 4.815204 4.008879 2.623675 2.341840 26 H 4.134264 5.158260 5.168232 4.164765 4.644920 27 H 5.832392 6.949133 7.035798 6.041728 6.449184 28 H 8.109595 9.312811 9.492675 8.521136 8.909698 29 O 10.317448 11.419730 11.372157 10.217717 10.376504 30 H 11.914971 12.956096 12.795708 11.569555 11.607528 31 H 11.699009 12.677401 12.443654 11.192450 11.171306 21 22 23 24 25 21 H 0.000000 22 H 2.474542 0.000000 23 H 4.278946 2.472112 0.000000 24 H 4.938420 4.270183 2.450383 0.000000 25 H 4.671973 5.876066 5.545709 3.815516 0.000000 26 H 6.183638 6.168928 4.598711 2.152652 3.043317 27 H 8.044918 7.909711 6.099291 3.777234 4.612629 28 H 10.512971 10.222210 8.200202 6.029500 6.955619 29 O 12.329802 12.408314 10.554344 8.208860 8.135803 30 H 13.707707 13.974176 12.217712 9.823936 9.289121 31 H 13.319982 13.708108 12.064144 9.660376 8.866632 26 27 28 29 30 26 H 0.000000 27 H 2.050153 0.000000 28 H 4.453839 2.480267 0.000000 29 O 6.278470 4.570451 2.783647 0.000000 30 H 7.810368 6.354691 4.805119 2.059681 0.000000 31 H 7.597427 6.003999 4.557244 2.061930 1.803374 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 -5.897429 0.092866 -0.023857 2 8 0 -4.991364 -0.938145 -0.385582 3 6 0 -3.742195 -0.433665 -0.153154 4 6 0 -3.844131 0.928044 0.113454 5 6 0 -2.740476 1.705181 0.353402 6 6 0 -1.499083 1.062458 0.310894 7 6 0 -1.389665 -0.297177 0.045730 8 6 0 -2.538508 -1.075765 -0.188866 9 1 0 -2.443011 -2.133465 -0.384733 10 6 0 -0.079811 -1.015937 0.033022 11 8 0 -0.051380 -2.228761 0.077521 12 6 0 1.172360 -0.219989 -0.052964 13 6 0 2.351644 -0.828968 0.084450 14 6 0 3.679148 -0.217743 0.011025 15 6 0 3.877402 1.135970 -0.276283 16 6 0 5.153511 1.665134 -0.332411 17 6 0 6.259567 0.853661 -0.103286 18 6 0 6.078838 -0.491168 0.180937 19 6 0 4.798235 -1.020160 0.235853 20 1 0 4.654387 -2.070554 0.456232 21 1 0 6.933539 -1.129221 0.359978 22 1 0 7.256402 1.270804 -0.148941 23 1 0 5.291330 2.714165 -0.557031 24 1 0 3.028219 1.779421 -0.462380 25 1 0 2.326054 -1.897973 0.273758 26 1 0 1.103402 0.839367 -0.249570 27 1 0 -0.615779 1.646014 0.523000 28 1 0 -2.831467 2.759834 0.566088 29 8 0 -5.150072 1.304225 0.062140 30 1 0 -6.661504 0.194683 -0.790372 31 1 0 -6.335492 -0.128081 0.953674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4792884 0.1258084 0.1166415 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 1232.7654453640 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 0.000029 0.000019 Ang= 0.02 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) = -842.532340605 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000123870 -0.000032083 -0.000161656 2 8 0.000065541 0.000121814 0.000119709 3 6 0.000045188 -0.000145187 -0.000311220 4 6 -0.000201224 -0.000014537 0.000307228 5 6 0.000164653 0.000059975 0.000176123 6 6 -0.000142671 -0.000045768 -0.000173968 7 6 -0.000317187 0.000130776 0.000154389 8 6 0.000231435 0.000002425 -0.000035283 9 1 0.000028333 -0.000022846 -0.000062278 10 6 0.000184160 -0.000011124 -0.000014275 11 8 0.000086600 -0.000107273 -0.000173409 12 6 -0.000230378 0.000165892 0.000154452 13 6 0.000023572 -0.000045175 -0.000090997 14 6 0.000023898 -0.000048235 -0.000098939 15 6 0.000016831 0.000042747 0.000121121 16 6 -0.000036380 0.000031620 0.000042937 17 6 -0.000083745 -0.000010549 -0.000065238 18 6 -0.000061536 -0.000001284 -0.000066329 19 6 0.000160695 -0.000033999 0.000010419 20 1 0.000041879 -0.000036320 -0.000057234 21 1 -0.000007708 -0.000033352 -0.000075533 22 1 -0.000061305 0.000007268 -0.000034926 23 1 -0.000048938 0.000023885 0.000034131 24 1 0.000021359 0.000009155 0.000054826 25 1 0.000028478 -0.000051327 -0.000062052 26 1 0.000060333 0.000020931 -0.000022354 27 1 -0.000012183 -0.000041202 0.000068182 28 1 -0.000072177 -0.000003859 0.000059923 29 8 -0.000095404 0.000109782 0.000055048 30 1 0.000050031 0.000005975 0.000079854 31 1 0.000013980 -0.000048124 0.000067349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317187 RMS 0.000104688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305364 RMS 0.000079814 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 2 3 4 5 6 7 DE= -1.41D-05 DEPred=-1.07D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 4.9191D-01 2.1471D-01 Trust test= 1.31D+00 RLast= 7.16D-02 DXMaxT set to 2.92D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00926 0.01027 0.01291 0.01675 Eigenvalues --- 0.01790 0.01929 0.02001 0.02024 0.02029 Eigenvalues --- 0.02060 0.02077 0.02091 0.02107 0.02129 Eigenvalues --- 0.02141 0.02147 0.02150 0.02166 0.02170 Eigenvalues --- 0.02193 0.02204 0.02238 0.02322 0.02760 Eigenvalues --- 0.04830 0.07691 0.09826 0.11657 0.11898 Eigenvalues --- 0.15591 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16042 0.16056 Eigenvalues --- 0.21780 0.22003 0.22016 0.22293 0.22452 Eigenvalues --- 0.22948 0.23475 0.23861 0.24571 0.24719 Eigenvalues --- 0.24923 0.25057 0.25309 0.29009 0.32105 Eigenvalues --- 0.33694 0.34178 0.34913 0.35160 0.35206 Eigenvalues --- 0.35296 0.35317 0.35331 0.35407 0.35508 Eigenvalues --- 0.35591 0.35622 0.36046 0.36258 0.36940 Eigenvalues --- 0.39203 0.41275 0.41458 0.41831 0.41889 Eigenvalues --- 0.44345 0.45164 0.45256 0.46345 0.46550 Eigenvalues --- 0.46756 0.47793 0.48113 0.50438 0.52147 Eigenvalues --- 0.58033 0.86306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.71643660D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08115 0.18459 -0.44539 0.14867 0.03099 Iteration 1 RMS(Cart)= 0.00519064 RMS(Int)= 0.00001443 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68234 0.00001 -0.00021 0.00053 0.00031 2.68264 R2 2.69465 -0.00018 0.00006 -0.00001 0.00004 2.69469 R3 2.05427 -0.00006 0.00009 -0.00004 0.00005 2.05431 R4 2.06688 -0.00007 -0.00024 -0.00018 -0.00042 2.06646 R5 2.58343 -0.00014 -0.00036 0.00004 -0.00032 2.58312 R6 2.62918 -0.00030 -0.00014 -0.00061 -0.00075 2.62844 R7 2.57892 -0.00006 -0.00025 0.00015 -0.00010 2.57883 R8 2.59077 -0.00003 -0.00028 0.00027 -0.00001 2.59075 R9 2.57005 -0.00006 -0.00054 0.00030 -0.00023 2.56982 R10 2.64289 -0.00031 -0.00002 -0.00048 -0.00050 2.64239 R11 2.04039 -0.00008 -0.00009 -0.00008 -0.00017 2.04022 R12 2.62590 -0.00013 -0.00046 0.00030 -0.00016 2.62574 R13 2.04034 0.00000 -0.00002 0.00000 -0.00002 2.04032 R14 2.65980 -0.00028 0.00006 -0.00050 -0.00044 2.65937 R15 2.82354 -0.00022 -0.00025 -0.00041 -0.00066 2.82289 R16 2.04074 -0.00008 -0.00011 -0.00006 -0.00017 2.04057 R17 2.29408 -0.00022 -0.00031 0.00037 0.00006 2.29414 R18 2.80855 -0.00025 -0.00001 -0.00074 -0.00075 2.80780 R19 2.52153 -0.00022 -0.00021 -0.00003 -0.00023 2.52129 R20 2.04024 0.00003 -0.00005 0.00011 0.00007 2.04031 R21 2.76524 -0.00010 0.00000 -0.00031 -0.00031 2.76493 R22 2.05213 -0.00008 -0.00012 -0.00005 -0.00016 2.05196 R23 2.64183 -0.00018 -0.00015 -0.00014 -0.00029 2.64154 R24 2.63668 -0.00008 -0.00020 0.00010 -0.00009 2.63658 R25 2.61276 -0.00016 -0.00020 -0.00008 -0.00028 2.61248 R26 2.04385 -0.00006 -0.00008 -0.00004 -0.00012 2.04373 R27 2.62825 -0.00017 -0.00015 -0.00011 -0.00026 2.62798 R28 2.04398 -0.00007 -0.00007 -0.00007 -0.00014 2.04383 R29 2.61985 -0.00013 -0.00021 0.00001 -0.00021 2.61964 R30 2.04385 -0.00007 -0.00008 -0.00007 -0.00015 2.04370 R31 2.62039 -0.00019 -0.00012 -0.00021 -0.00033 2.62006 R32 2.04377 -0.00007 -0.00006 -0.00008 -0.00014 2.04363 R33 2.04631 -0.00007 -0.00009 -0.00005 -0.00014 2.04617 A1 1.87324 0.00002 0.00049 -0.00005 0.00037 1.87361 A2 1.91453 -0.00003 -0.00012 -0.00006 -0.00016 1.91437 A3 1.91420 -0.00004 0.00042 -0.00071 -0.00027 1.91393 A4 1.90852 0.00000 -0.00050 0.00047 -0.00001 1.90851 A5 1.90458 0.00001 0.00013 -0.00011 0.00003 1.90462 A6 1.94723 0.00004 -0.00039 0.00044 0.00005 1.94728 A7 1.84617 -0.00008 0.00091 0.00002 0.00085 1.84702 A8 1.90371 0.00008 0.00014 0.00036 0.00048 1.90419 A9 2.24959 -0.00005 -0.00016 -0.00029 -0.00043 2.24916 A10 2.12955 -0.00003 0.00003 -0.00005 -0.00001 2.12954 A11 2.12863 0.00002 -0.00003 0.00011 0.00008 2.12871 A12 1.91117 0.00003 0.00031 -0.00002 0.00026 1.91144 A13 2.24314 -0.00005 -0.00027 -0.00008 -0.00032 2.24282 A14 2.03614 -0.00002 0.00004 -0.00010 -0.00007 2.03607 A15 2.11803 -0.00001 0.00002 -0.00005 -0.00002 2.11800 A16 2.12902 0.00003 -0.00006 0.00015 0.00009 2.12911 A17 2.12393 0.00001 -0.00002 0.00003 0.00001 2.12394 A18 2.06214 0.00006 0.00001 0.00024 0.00025 2.06240 A19 2.09660 -0.00007 0.00001 -0.00026 -0.00025 2.09635 A20 2.10457 0.00002 0.00003 -0.00005 -0.00001 2.10456 A21 2.14283 -0.00027 -0.00021 -0.00051 -0.00072 2.14210 A22 2.03536 0.00025 0.00018 0.00056 0.00074 2.03610 A23 2.04350 0.00000 -0.00005 0.00006 0.00000 2.04349 A24 2.14548 -0.00001 0.00011 -0.00017 -0.00005 2.14543 A25 2.09421 0.00002 -0.00006 0.00011 0.00005 2.09426 A26 2.09533 0.00001 0.00011 -0.00019 -0.00005 2.09528 A27 2.07312 -0.00011 -0.00035 0.00027 -0.00005 2.07307 A28 2.11465 0.00010 0.00016 -0.00008 0.00011 2.11475 A29 2.08776 0.00013 0.00009 0.00033 0.00042 2.08817 A30 2.07397 -0.00002 -0.00028 0.00036 0.00008 2.07405 A31 2.12118 -0.00010 0.00021 -0.00068 -0.00046 2.12072 A32 2.22179 -0.00006 0.00001 -0.00029 -0.00029 2.22150 A33 2.03353 0.00001 -0.00006 -0.00004 -0.00009 2.03344 A34 2.02786 0.00005 0.00005 0.00033 0.00038 2.02824 A35 2.14532 0.00000 -0.00008 0.00008 0.00000 2.14532 A36 2.07068 0.00002 0.00008 -0.00002 0.00006 2.07074 A37 2.06719 -0.00002 0.00000 -0.00006 -0.00007 2.06712 A38 2.10579 0.00002 0.00001 0.00004 0.00005 2.10584 A39 2.09451 0.00000 -0.00007 0.00002 -0.00006 2.09446 A40 2.08287 -0.00002 0.00006 -0.00006 0.00000 2.08287 A41 2.09903 0.00000 -0.00001 -0.00001 -0.00001 2.09902 A42 2.09120 0.00000 0.00003 -0.00004 0.00000 2.09119 A43 2.09295 0.00000 -0.00003 0.00005 0.00002 2.09297 A44 2.08987 0.00001 0.00002 0.00001 0.00003 2.08990 A45 2.09553 -0.00001 -0.00001 -0.00001 -0.00002 2.09551 A46 2.09779 -0.00001 0.00000 -0.00001 -0.00001 2.09777 A47 2.09275 -0.00001 -0.00001 -0.00002 -0.00003 2.09271 A48 2.09810 0.00000 -0.00001 -0.00002 -0.00003 2.09806 A49 2.09234 0.00001 0.00003 0.00004 0.00007 2.09241 A50 2.11174 0.00001 0.00000 0.00003 0.00003 2.11177 A51 2.07613 -0.00002 0.00002 -0.00014 -0.00012 2.07601 A52 2.09531 0.00001 -0.00002 0.00011 0.00009 2.09540 A53 1.84479 -0.00004 0.00079 0.00023 0.00095 1.84574 D1 0.27699 -0.00002 -0.00724 -0.00176 -0.00901 0.26798 D2 2.34884 -0.00003 -0.00762 -0.00126 -0.00889 2.33995 D3 -1.78997 -0.00002 -0.00791 -0.00121 -0.00911 -1.79908 D4 -0.27351 0.00002 0.00721 0.00153 0.00874 -0.26477 D5 -2.34923 0.00005 0.00735 0.00137 0.00873 -2.34051 D6 1.79965 -0.00001 0.00806 0.00060 0.00865 1.80830 D7 -0.17645 0.00002 0.00452 0.00128 0.00581 -0.17063 D8 2.99270 0.00000 0.00402 0.00025 0.00428 2.99698 D9 -3.11404 -0.00002 -0.00054 -0.00107 -0.00161 -3.11565 D10 0.00589 0.00000 -0.00008 -0.00034 -0.00042 0.00547 D11 0.00227 0.00000 -0.00008 -0.00013 -0.00021 0.00205 D12 3.12219 0.00002 0.00038 0.00060 0.00098 3.12317 D13 3.10163 0.00003 0.00067 0.00162 0.00229 3.10392 D14 -0.04144 0.00002 0.00037 0.00130 0.00167 -0.03977 D15 -0.00925 0.00001 0.00011 0.00046 0.00057 -0.00868 D16 3.13086 0.00000 -0.00019 0.00014 -0.00005 3.13082 D17 0.00535 0.00000 0.00008 -0.00008 0.00000 0.00535 D18 -3.13406 -0.00001 0.00013 -0.00016 -0.00003 -3.13409 D19 -3.11013 -0.00002 -0.00048 -0.00096 -0.00144 -3.11158 D20 0.03364 -0.00003 -0.00044 -0.00104 -0.00148 0.03217 D21 0.16644 -0.00001 -0.00440 -0.00070 -0.00511 0.16132 D22 -2.99865 0.00001 -0.00390 0.00009 -0.00381 -3.00246 D23 -0.00573 -0.00001 -0.00011 -0.00008 -0.00019 -0.00592 D24 -3.11287 -0.00002 -0.00008 -0.00059 -0.00067 -3.11355 D25 3.13366 0.00000 -0.00016 0.00001 -0.00015 3.13350 D26 0.02652 -0.00001 -0.00013 -0.00051 -0.00064 0.02588 D27 -0.00130 0.00002 0.00015 0.00042 0.00058 -0.00072 D28 -3.11022 0.00000 -0.00005 0.00028 0.00023 -3.10999 D29 3.10518 0.00003 0.00012 0.00096 0.00108 3.10626 D30 -0.00375 0.00001 -0.00008 0.00081 0.00073 -0.00301 D31 0.00872 -0.00002 -0.00015 -0.00060 -0.00075 0.00797 D32 -3.13144 -0.00001 0.00015 -0.00029 -0.00015 -3.13159 D33 3.11958 -0.00001 0.00004 -0.00048 -0.00044 3.11914 D34 -0.02058 0.00000 0.00033 -0.00017 0.00015 -0.02042 D35 2.87096 0.00006 0.00000 0.00638 0.00638 2.87734 D36 -0.28472 0.00006 0.00104 0.00576 0.00680 -0.27791 D37 -0.23917 0.00004 -0.00019 0.00625 0.00606 -0.23311 D38 2.88834 0.00005 0.00085 0.00563 0.00648 2.89481 D39 3.01151 0.00000 -0.00180 0.00127 -0.00053 3.01098 D40 -0.15513 0.00003 -0.00109 0.00201 0.00093 -0.15420 D41 -0.14433 0.00001 -0.00075 0.00064 -0.00010 -0.14444 D42 2.97222 0.00003 -0.00003 0.00138 0.00135 2.97357 D43 3.12493 0.00001 0.00072 0.00029 0.00101 3.12594 D44 -0.01861 0.00001 0.00031 0.00032 0.00063 -0.01798 D45 0.00908 -0.00002 0.00000 -0.00049 -0.00049 0.00858 D46 -3.13446 -0.00002 -0.00041 -0.00046 -0.00087 -3.13533 D47 -0.04554 -0.00002 -0.00204 -0.00155 -0.00359 -0.04913 D48 3.09741 -0.00002 -0.00221 -0.00147 -0.00368 3.09373 D49 3.09798 -0.00002 -0.00163 -0.00158 -0.00321 3.09477 D50 -0.04224 -0.00002 -0.00180 -0.00150 -0.00330 -0.04555 D51 3.14022 0.00000 -0.00035 -0.00001 -0.00036 3.13987 D52 -0.00691 0.00000 -0.00056 -0.00014 -0.00070 -0.00761 D53 -0.00273 0.00000 -0.00017 -0.00009 -0.00026 -0.00300 D54 3.13332 0.00000 -0.00038 -0.00023 -0.00061 3.13272 D55 -3.13936 0.00000 0.00035 0.00004 0.00039 -3.13897 D56 0.00178 0.00000 0.00028 0.00004 0.00033 0.00211 D57 0.00354 0.00000 0.00019 0.00012 0.00031 0.00384 D58 -3.13851 0.00000 0.00012 0.00012 0.00024 -3.13827 D59 0.00042 0.00000 0.00003 0.00002 0.00005 0.00046 D60 3.14031 0.00000 0.00002 -0.00006 -0.00004 3.14027 D61 -3.13568 0.00000 0.00024 0.00015 0.00039 -3.13529 D62 0.00421 0.00000 0.00023 0.00007 0.00030 0.00452 D63 0.00117 0.00000 0.00010 0.00003 0.00013 0.00131 D64 3.14057 0.00000 0.00004 0.00006 0.00010 3.14067 D65 -3.13872 0.00000 0.00011 0.00011 0.00022 -3.13850 D66 0.00068 0.00000 0.00005 0.00014 0.00019 0.00087 D67 -0.00039 0.00000 -0.00009 0.00000 -0.00009 -0.00048 D68 3.14117 0.00000 0.00001 -0.00010 -0.00009 3.14108 D69 -3.13978 0.00000 -0.00003 -0.00003 -0.00006 -3.13984 D70 0.00178 0.00000 0.00007 -0.00013 -0.00006 0.00172 D71 -0.00201 0.00000 -0.00006 -0.00007 -0.00013 -0.00214 D72 3.14004 0.00000 0.00001 -0.00008 -0.00006 3.13998 D73 3.13962 0.00000 -0.00016 0.00003 -0.00013 3.13949 D74 -0.00151 0.00000 -0.00009 0.00002 -0.00007 -0.00158 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.021072 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-2.910103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004245 -0.012655 0.001787 2 8 0 0.029482 0.046340 1.419930 3 6 0 1.350386 0.020352 1.770680 4 6 0 2.114221 -0.274104 0.646190 5 6 0 3.478469 -0.395351 0.706853 6 6 0 4.069224 -0.214502 1.961254 7 6 0 3.312661 0.080519 3.088744 8 6 0 1.914039 0.208068 2.999234 9 1 0 1.336324 0.446682 3.879760 10 6 0 3.922697 0.317068 4.431636 11 8 0 3.268463 0.833937 5.314040 12 6 0 5.327692 -0.106937 4.663768 13 6 0 5.938704 0.228148 5.801530 14 6 0 7.301746 -0.113227 6.209400 15 6 0 8.146587 -0.916883 5.438460 16 6 0 9.427795 -1.208384 5.868273 17 6 0 9.893059 -0.703993 7.077851 18 6 0 9.066083 0.092749 7.854393 19 6 0 7.781150 0.383121 7.422020 20 1 0 7.132581 1.003953 8.027289 21 1 0 9.419964 0.488595 8.796516 22 1 0 10.895607 -0.934788 7.411358 23 1 0 10.069586 -1.832652 5.261523 24 1 0 7.798092 -1.321865 4.498156 25 1 0 5.362487 0.822486 6.504247 26 1 0 5.823412 -0.701186 3.910875 27 1 0 5.144688 -0.278419 2.032098 28 1 0 4.062389 -0.617456 -0.173672 29 8 0 1.297253 -0.431631 -0.429470 30 1 0 -0.736396 -0.739849 -0.321350 31 1 0 -0.204272 0.981103 -0.404125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419594 0.000000 3 C 2.223099 1.366926 0.000000 4 C 2.221623 2.246663 1.390908 0.000000 5 C 3.565643 3.549519 2.415217 1.370968 0.000000 6 C 4.517113 4.084187 2.735609 2.356901 1.398292 7 C 4.525882 3.683120 2.364622 2.743736 2.434615 8 C 3.561001 2.464125 1.364657 2.410266 2.840171 9 H 4.126027 2.814049 2.151784 3.403033 3.919840 10 C 5.923390 4.929583 3.712885 4.236705 3.818231 11 O 6.292208 5.125954 4.110516 4.934456 4.772989 12 C 7.076867 6.214258 4.919870 5.147356 4.377212 13 C 8.301374 7.358694 6.110940 6.438669 5.691857 14 C 9.581132 8.709208 7.425548 7.608259 6.706345 15 C 9.832232 9.108445 7.779419 7.731006 6.667190 16 C 11.164620 10.473317 9.140274 9.035010 7.918065 17 C 12.179379 11.395842 10.083055 10.102544 9.046095 18 C 11.991308 11.093450 9.825925 10.021036 9.085538 19 C 10.756243 9.809529 8.568779 8.857647 8.013273 20 H 10.782177 9.748242 8.575920 9.016539 8.300564 21 H 12.893963 11.949508 10.709795 10.971937 10.075979 22 H 13.205069 12.447188 11.128377 11.104807 10.012757 23 H 11.501665 10.912934 9.573090 9.328354 8.139636 24 H 9.092603 8.467512 7.128365 6.945635 5.821645 25 H 8.467007 7.409023 6.256759 6.787531 6.216303 26 H 7.043987 6.350844 5.010889 4.959704 3.982216 27 H 5.533259 5.161933 3.815014 3.332340 2.132190 28 H 4.106714 4.386858 3.397390 2.141360 1.079637 29 O 1.425971 2.292592 2.246724 1.359888 2.459726 30 H 1.087096 2.058329 3.051090 3.046156 4.352122 31 H 1.093526 2.062910 2.840736 2.837977 4.085521 6 7 8 9 10 6 C 0.000000 7 C 1.389482 0.000000 8 C 2.429155 1.407276 0.000000 9 H 3.403906 2.160021 1.079822 0.000000 10 C 2.531171 1.493807 2.469486 2.647772 0.000000 11 O 3.603001 2.349794 2.753997 2.437271 1.214006 12 C 2.983101 2.564408 3.810896 4.105141 1.485825 13 C 4.294021 3.778505 4.904201 4.992280 2.439016 14 C 5.339119 5.068414 6.279791 6.428606 3.842339 15 C 5.404552 5.466517 6.786751 7.118184 4.514153 16 C 6.705735 6.839731 8.166655 8.495019 5.890419 17 C 7.767639 7.734990 9.007315 9.207038 6.609859 18 C 7.732535 7.470839 8.645091 8.698975 6.182233 19 C 6.629895 6.231873 7.349467 7.354416 4.882051 20 H 6.904025 6.311398 7.290263 7.149066 4.868663 21 H 8.708936 8.369249 9.488207 9.461579 7.021505 22 H 8.764813 8.787315 10.071818 10.283995 7.685529 23 H 7.036656 7.351001 8.706057 9.130964 6.564621 24 H 4.643984 4.906344 6.261753 6.727899 4.208232 25 H 4.835975 4.051908 4.955241 4.820700 2.573744 26 H 2.667406 2.755146 4.115948 4.631688 2.218277 27 H 1.079689 2.145148 3.407216 4.294563 2.757834 28 H 2.172631 3.419447 3.919723 4.999413 4.701246 29 O 3.666951 4.086808 3.541984 4.398002 5.575290 30 H 5.346050 5.356921 4.353117 4.832530 6.739072 31 H 5.028644 5.037857 4.082607 4.583744 6.391979 11 12 13 14 15 11 O 0.000000 12 C 2.355529 0.000000 13 C 2.781153 1.334211 0.000000 14 C 4.238650 2.507171 1.463139 0.000000 15 C 5.184297 3.033534 2.513496 1.397843 0.000000 16 C 6.512727 4.413034 3.773836 2.415745 1.382464 17 C 7.025776 5.198735 4.258498 2.796089 2.404805 18 C 6.373002 4.918896 3.743405 2.421016 2.775169 19 C 5.001116 3.723918 2.458579 1.395220 2.399596 20 H 4.724619 3.975547 2.642199 2.140427 3.379327 21 H 7.077277 5.846448 4.599667 3.397382 3.856604 22 H 8.105581 6.263886 5.339930 3.877564 3.383749 23 H 7.305390 5.081433 4.647869 3.393498 2.137257 24 H 5.082390 2.757962 2.749300 2.153026 1.081495 25 H 2.408663 2.062135 1.085852 2.173296 3.451451 26 H 3.294425 1.079685 2.109865 2.795422 2.788760 27 H 3.940647 2.643593 3.885317 4.704257 4.585012 28 H 5.731652 5.026176 6.319703 7.175743 6.947399 29 O 6.202841 6.503148 7.797675 8.957115 9.032245 30 H 7.090368 7.875604 9.109535 10.375696 10.588396 31 H 6.691708 7.580896 8.764316 10.063626 10.367014 16 17 18 19 20 16 C 0.000000 17 C 1.390669 0.000000 18 C 2.401761 1.386255 0.000000 19 C 2.767392 2.400089 1.386476 0.000000 20 H 3.850168 3.382122 2.144439 1.082786 0.000000 21 H 3.384436 2.144736 1.081444 2.141512 2.467676 22 H 2.147193 1.081479 2.144591 3.381840 4.277669 23 H 1.081550 2.145712 3.381887 3.848939 4.931712 24 H 2.132142 3.380159 3.856587 3.384707 4.278681 25 H 4.588641 4.815105 4.008994 2.623982 2.342182 26 H 4.132824 5.156721 5.166874 4.163725 4.643952 27 H 5.824610 6.941740 7.029525 6.036541 6.445037 28 H 8.101968 9.305310 9.486368 8.516154 8.905661 29 O 10.313614 11.415863 11.368909 10.215216 10.374426 30 H 11.909733 12.951245 12.791583 11.565873 11.604370 31 H 11.701006 12.679732 12.447159 11.197012 11.176702 21 22 23 24 25 21 H 0.000000 22 H 2.474309 0.000000 23 H 4.278595 2.471894 0.000000 24 H 4.938029 4.269797 2.450166 0.000000 25 H 4.672162 5.875906 5.545349 3.815077 0.000000 26 H 6.182253 6.167262 4.597223 2.151628 3.042960 27 H 8.038883 7.901919 6.090931 3.769718 4.610807 28 H 10.506723 10.214022 8.191731 6.023093 6.954012 29 O 12.326559 12.404038 10.550075 8.205787 8.134824 30 H 13.703875 13.969118 12.211958 9.818547 9.285797 31 H 13.323673 13.709840 12.065195 9.663015 8.873531 26 27 28 29 30 26 H 0.000000 27 H 2.041862 0.000000 28 H 4.448790 2.480270 0.000000 29 O 6.276732 4.570071 2.783153 0.000000 30 H 7.806683 6.351282 4.802616 2.059712 0.000000 31 H 7.601466 6.011069 4.562115 2.061804 1.803243 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 -5.897528 0.095850 -0.019637 2 8 0 -4.992442 -0.938673 -0.374362 3 6 0 -3.742304 -0.433577 -0.149592 4 6 0 -3.842186 0.928705 0.112776 5 6 0 -2.737169 1.705759 0.346615 6 6 0 -1.496695 1.061964 0.302238 7 6 0 -1.389281 -0.298591 0.041445 8 6 0 -2.539310 -1.076751 -0.187297 9 1 0 -2.445401 -2.135094 -0.379929 10 6 0 -0.079891 -1.017451 0.027416 11 8 0 -0.051804 -2.230406 0.069404 12 6 0 1.172115 -0.221733 -0.056189 13 6 0 2.351376 -0.830617 0.080647 14 6 0 3.678403 -0.218390 0.010259 15 6 0 3.876223 1.135230 -0.277049 16 6 0 5.151845 1.665522 -0.329839 17 6 0 6.257905 0.855251 -0.097349 18 6 0 6.077704 -0.489567 0.186721 19 6 0 4.797605 -1.019672 0.238234 20 1 0 4.654041 -2.070068 0.458421 21 1 0 6.932485 -1.126673 0.368281 22 1 0 7.254387 1.273311 -0.140305 23 1 0 5.289287 2.714505 -0.554552 24 1 0 3.027020 1.777682 -0.466099 25 1 0 2.325880 -1.900021 0.267195 26 1 0 1.103453 0.838308 -0.249367 27 1 0 -0.612023 1.645377 0.508909 28 1 0 -2.826675 2.761097 0.556058 29 8 0 -5.147892 1.305852 0.066002 30 1 0 -6.658056 0.197050 -0.789788 31 1 0 -6.340173 -0.121249 0.956442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4791088 0.1258680 0.1166745 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 1232.9044927969 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000010 0.000042 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) = -842.532343890 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000178975 -0.000004297 -0.000051722 2 8 0.000033174 0.000017647 0.000078732 3 6 -0.000094842 -0.000045630 -0.000117779 4 6 -0.000109225 -0.000010296 0.000082075 5 6 0.000113908 0.000011751 0.000072510 6 6 -0.000017087 -0.000026306 -0.000167096 7 6 -0.000183165 0.000053500 0.000081981 8 6 0.000174069 0.000056706 0.000004738 9 1 -0.000003666 -0.000005323 -0.000008807 10 6 -0.000024051 0.000012047 0.000107398 11 8 0.000106685 -0.000067100 -0.000117522 12 6 -0.000046035 0.000063727 0.000042666 13 6 -0.000032846 -0.000025002 -0.000054603 14 6 0.000035249 -0.000017305 -0.000028919 15 6 -0.000031751 0.000014604 0.000034151 16 6 0.000024457 -0.000015055 0.000008312 17 6 -0.000002528 -0.000024500 -0.000038480 18 6 -0.000016181 0.000012828 -0.000005743 19 6 0.000059795 -0.000002204 0.000006899 20 1 0.000017336 -0.000002302 -0.000022596 21 1 0.000009150 -0.000011729 -0.000028670 22 1 -0.000010226 -0.000007095 -0.000012170 23 1 -0.000015844 -0.000007833 0.000005710 24 1 0.000010987 -0.000009381 0.000012419 25 1 0.000021678 -0.000009253 -0.000007100 26 1 0.000040612 0.000033356 0.000067176 27 1 -0.000065963 -0.000012381 -0.000014617 28 1 -0.000043824 -0.000014016 0.000006099 29 8 -0.000121787 0.000032566 0.000021216 30 1 0.000009469 -0.000000151 0.000034837 31 1 -0.000016525 0.000008422 0.000008904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183165 RMS 0.000057948 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 0.000173406 RMS 0.000036499 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 1 2 3 4 5 6 7 8 DE= -3.28D-06 DEPred=-2.91D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 4.9191D-01 8.5479D-02 Trust test= 1.13D+00 RLast= 2.85D-02 DXMaxT set to 2.92D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00221 0.00874 0.01012 0.01287 0.01677 Eigenvalues --- 0.01791 0.01937 0.02011 0.02026 0.02030 Eigenvalues --- 0.02061 0.02086 0.02092 0.02107 0.02129 Eigenvalues --- 0.02141 0.02147 0.02150 0.02166 0.02170 Eigenvalues --- 0.02203 0.02207 0.02239 0.02296 0.02772 Eigenvalues --- 0.04861 0.07750 0.09801 0.11621 0.11902 Eigenvalues --- 0.15331 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16020 0.16160 Eigenvalues --- 0.21530 0.21999 0.22005 0.22308 0.22439 Eigenvalues --- 0.22759 0.23481 0.23718 0.24598 0.24776 Eigenvalues --- 0.24945 0.25062 0.25327 0.31583 0.33043 Eigenvalues --- 0.34163 0.34337 0.34916 0.35168 0.35220 Eigenvalues --- 0.35295 0.35316 0.35331 0.35391 0.35499 Eigenvalues --- 0.35602 0.35639 0.35978 0.36737 0.38137 Eigenvalues --- 0.39155 0.41311 0.41638 0.41848 0.42128 Eigenvalues --- 0.43516 0.45169 0.45432 0.46284 0.46519 Eigenvalues --- 0.46756 0.47875 0.48173 0.49700 0.53155 Eigenvalues --- 0.58371 0.85292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.83260934D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12312 0.01617 -0.21574 0.07395 0.00249 Iteration 1 RMS(Cart)= 0.00161573 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68264 0.00002 0.00001 0.00019 0.00019 2.68284 R2 2.69469 -0.00015 -0.00002 -0.00026 -0.00028 2.69441 R3 2.05431 -0.00001 -0.00001 0.00003 0.00001 2.05433 R4 2.06646 0.00000 -0.00016 0.00007 -0.00009 2.06637 R5 2.58312 -0.00009 -0.00011 -0.00014 -0.00025 2.58286 R6 2.62844 -0.00008 -0.00026 -0.00008 -0.00034 2.62810 R7 2.57883 0.00003 -0.00007 0.00012 0.00006 2.57889 R8 2.59075 0.00002 -0.00007 0.00013 0.00006 2.59082 R9 2.56982 -0.00002 -0.00012 0.00003 -0.00009 2.56972 R10 2.64239 -0.00010 -0.00013 -0.00016 -0.00029 2.64209 R11 2.04022 -0.00002 -0.00008 0.00001 -0.00007 2.04015 R12 2.62574 0.00009 -0.00003 0.00024 0.00021 2.62595 R13 2.04032 -0.00006 -0.00009 -0.00008 -0.00017 2.04014 R14 2.65937 -0.00012 -0.00011 -0.00022 -0.00033 2.65903 R15 2.82289 0.00008 -0.00003 0.00010 0.00007 2.82295 R16 2.04057 -0.00001 -0.00009 0.00004 -0.00005 2.04052 R17 2.29414 -0.00017 -0.00009 -0.00002 -0.00011 2.29403 R18 2.80780 -0.00001 -0.00013 -0.00008 -0.00021 2.80760 R19 2.52129 -0.00005 -0.00012 0.00002 -0.00010 2.52119 R20 2.04031 -0.00005 -0.00007 -0.00004 -0.00011 2.04020 R21 2.76493 0.00003 -0.00005 0.00006 0.00001 2.76494 R22 2.05196 -0.00002 -0.00008 0.00002 -0.00006 2.05190 R23 2.64154 -0.00004 -0.00011 -0.00001 -0.00013 2.64141 R24 2.63658 0.00000 -0.00006 0.00007 0.00000 2.63659 R25 2.61248 0.00000 -0.00012 0.00007 -0.00005 2.61243 R26 2.04373 -0.00002 -0.00007 0.00001 -0.00006 2.04367 R27 2.62798 -0.00004 -0.00011 -0.00001 -0.00012 2.62786 R28 2.04383 -0.00002 -0.00007 0.00000 -0.00006 2.04377 R29 2.61964 -0.00001 -0.00011 0.00007 -0.00004 2.61961 R30 2.04370 -0.00002 -0.00007 0.00001 -0.00006 2.04364 R31 2.62006 -0.00004 -0.00012 -0.00001 -0.00013 2.61993 R32 2.04363 -0.00002 -0.00007 0.00000 -0.00007 2.04357 R33 2.04617 -0.00001 -0.00007 0.00002 -0.00005 2.04612 A1 1.87361 0.00004 0.00003 0.00027 0.00031 1.87392 A2 1.91437 -0.00003 0.00009 -0.00038 -0.00030 1.91408 A3 1.91393 -0.00001 -0.00014 0.00016 0.00002 1.91395 A4 1.90851 -0.00002 0.00011 -0.00034 -0.00024 1.90828 A5 1.90462 0.00001 -0.00008 0.00029 0.00020 1.90482 A6 1.94728 0.00001 0.00000 0.00001 0.00001 1.94729 A7 1.84702 -0.00005 0.00033 -0.00020 0.00013 1.84715 A8 1.90419 0.00001 0.00009 0.00011 0.00020 1.90438 A9 2.24916 0.00000 -0.00007 -0.00005 -0.00012 2.24904 A10 2.12954 -0.00001 0.00000 -0.00006 -0.00006 2.12948 A11 2.12871 0.00000 0.00001 0.00000 0.00002 2.12873 A12 1.91144 0.00002 0.00007 0.00010 0.00016 1.91160 A13 2.24282 -0.00002 -0.00007 -0.00010 -0.00017 2.24266 A14 2.03607 0.00000 -0.00001 -0.00002 -0.00003 2.03604 A15 2.11800 -0.00002 -0.00003 -0.00012 -0.00015 2.11785 A16 2.12911 0.00003 0.00004 0.00014 0.00019 2.12929 A17 2.12394 0.00003 0.00005 0.00006 0.00011 2.12406 A18 2.06240 -0.00003 -0.00002 -0.00008 -0.00009 2.06230 A19 2.09635 0.00000 -0.00003 0.00003 0.00000 2.09634 A20 2.10456 -0.00006 -0.00012 -0.00011 -0.00023 2.10433 A21 2.14210 0.00009 0.00002 0.00024 0.00026 2.14236 A22 2.03610 -0.00003 0.00009 -0.00011 -0.00002 2.03608 A23 2.04349 0.00005 0.00007 0.00011 0.00019 2.04368 A24 2.14543 -0.00004 -0.00003 -0.00015 -0.00019 2.14524 A25 2.09426 -0.00001 -0.00004 0.00004 0.00000 2.09426 A26 2.09528 -0.00007 -0.00017 -0.00015 -0.00031 2.09497 A27 2.07307 0.00017 0.00034 0.00038 0.00072 2.07379 A28 2.11475 -0.00010 -0.00017 -0.00023 -0.00041 2.11435 A29 2.08817 0.00002 0.00009 0.00005 0.00014 2.08831 A30 2.07405 0.00006 0.00007 0.00040 0.00047 2.07452 A31 2.12072 -0.00008 -0.00016 -0.00045 -0.00061 2.12011 A32 2.22150 0.00000 0.00002 -0.00011 -0.00009 2.22141 A33 2.03344 0.00001 -0.00010 0.00014 0.00004 2.03348 A34 2.02824 -0.00001 0.00008 -0.00003 0.00005 2.02829 A35 2.14532 0.00001 0.00002 0.00001 0.00004 2.14536 A36 2.07074 0.00001 0.00002 0.00002 0.00004 2.07078 A37 2.06712 -0.00002 -0.00005 -0.00003 -0.00008 2.06705 A38 2.10584 0.00001 0.00003 0.00004 0.00007 2.10591 A39 2.09446 0.00000 -0.00002 0.00004 0.00002 2.09448 A40 2.08287 -0.00002 -0.00001 -0.00008 -0.00009 2.08278 A41 2.09902 0.00000 0.00000 -0.00002 -0.00003 2.09899 A42 2.09119 0.00000 0.00000 0.00000 0.00001 2.09120 A43 2.09297 0.00000 0.00000 0.00002 0.00002 2.09299 A44 2.08990 0.00000 0.00001 -0.00001 0.00000 2.08990 A45 2.09551 0.00000 -0.00001 0.00003 0.00002 2.09553 A46 2.09777 0.00000 0.00000 -0.00002 -0.00002 2.09775 A47 2.09271 0.00000 -0.00002 0.00002 0.00000 2.09271 A48 2.09806 0.00000 -0.00001 -0.00003 -0.00003 2.09803 A49 2.09241 0.00000 0.00003 0.00001 0.00004 2.09245 A50 2.11177 0.00001 0.00003 0.00000 0.00004 2.11181 A51 2.07601 -0.00001 -0.00004 -0.00005 -0.00009 2.07592 A52 2.09540 0.00000 0.00001 0.00004 0.00005 2.09546 A53 1.84574 -0.00004 0.00034 -0.00014 0.00020 1.84594 D1 0.26798 0.00001 -0.00273 -0.00040 -0.00312 0.26486 D2 2.33995 -0.00001 -0.00253 -0.00086 -0.00339 2.33656 D3 -1.79908 -0.00002 -0.00256 -0.00099 -0.00355 -1.80263 D4 -0.26477 -0.00001 0.00266 0.00044 0.00310 -0.26167 D5 -2.34051 0.00001 0.00248 0.00093 0.00341 -2.33710 D6 1.80830 0.00001 0.00246 0.00095 0.00341 1.81171 D7 -0.17063 0.00000 0.00174 0.00024 0.00198 -0.16865 D8 2.99698 0.00000 0.00126 0.00009 0.00135 2.99833 D9 -3.11565 0.00000 -0.00057 -0.00007 -0.00065 -3.11630 D10 0.00547 0.00000 -0.00011 0.00007 -0.00004 0.00543 D11 0.00205 0.00000 -0.00013 0.00007 -0.00007 0.00199 D12 3.12317 0.00001 0.00033 0.00022 0.00055 3.12372 D13 3.10392 0.00000 0.00073 -0.00025 0.00048 3.10440 D14 -0.03977 0.00001 0.00044 0.00068 0.00113 -0.03864 D15 -0.00868 -0.00001 0.00019 -0.00042 -0.00023 -0.00891 D16 3.13082 0.00001 -0.00009 0.00051 0.00042 3.13123 D17 0.00535 0.00000 -0.00003 0.00025 0.00022 0.00557 D18 -3.13409 0.00000 0.00015 -0.00021 -0.00006 -3.13414 D19 -3.11158 -0.00001 -0.00059 0.00007 -0.00052 -3.11210 D20 0.03217 -0.00001 -0.00041 -0.00038 -0.00080 0.03137 D21 0.16132 0.00001 -0.00156 -0.00032 -0.00189 0.15944 D22 -3.00246 0.00001 -0.00106 -0.00016 -0.00122 -3.00369 D23 -0.00592 0.00000 0.00013 -0.00021 -0.00008 -0.00600 D24 -3.11355 -0.00001 0.00009 -0.00068 -0.00059 -3.11414 D25 3.13350 0.00000 -0.00005 0.00025 0.00020 3.13370 D26 0.02588 0.00000 -0.00009 -0.00022 -0.00031 0.02556 D27 -0.00072 -0.00001 -0.00007 -0.00015 -0.00022 -0.00094 D28 -3.10999 -0.00001 0.00027 -0.00085 -0.00058 -3.11057 D29 3.10626 0.00000 -0.00003 0.00033 0.00030 3.10656 D30 -0.00301 0.00000 0.00031 -0.00037 -0.00005 -0.00307 D31 0.00797 0.00001 -0.00009 0.00046 0.00037 0.00833 D32 -3.13159 -0.00001 0.00018 -0.00045 -0.00026 -3.13185 D33 3.11914 0.00002 -0.00041 0.00112 0.00071 3.11984 D34 -0.02042 0.00000 -0.00014 0.00022 0.00008 -0.02034 D35 2.87734 0.00001 0.00078 0.00225 0.00303 2.88037 D36 -0.27791 0.00001 0.00099 0.00223 0.00323 -0.27469 D37 -0.23311 0.00001 0.00111 0.00158 0.00268 -0.23043 D38 2.89481 0.00001 0.00133 0.00156 0.00288 2.89770 D39 3.01098 0.00001 -0.00042 0.00118 0.00076 3.01174 D40 -0.15420 0.00000 -0.00017 0.00083 0.00066 -0.15354 D41 -0.14444 0.00001 -0.00020 0.00116 0.00096 -0.14348 D42 2.97357 0.00000 0.00005 0.00081 0.00086 2.97443 D43 3.12594 -0.00002 0.00025 -0.00081 -0.00056 3.12537 D44 -0.01798 -0.00001 0.00011 -0.00057 -0.00045 -0.01843 D45 0.00858 -0.00001 -0.00001 -0.00047 -0.00048 0.00810 D46 -3.13533 -0.00001 -0.00015 -0.00022 -0.00037 -3.13570 D47 -0.04913 -0.00002 -0.00098 -0.00152 -0.00250 -0.05163 D48 3.09373 -0.00001 -0.00107 -0.00110 -0.00217 3.09156 D49 3.09477 -0.00002 -0.00085 -0.00176 -0.00261 3.09217 D50 -0.04555 -0.00002 -0.00094 -0.00135 -0.00228 -0.04783 D51 3.13987 0.00001 -0.00017 0.00042 0.00026 3.14012 D52 -0.00761 0.00000 -0.00024 0.00018 -0.00006 -0.00766 D53 -0.00300 0.00000 -0.00008 0.00001 -0.00007 -0.00307 D54 3.13272 0.00000 -0.00015 -0.00023 -0.00038 3.13234 D55 -3.13897 -0.00001 0.00018 -0.00036 -0.00017 -3.13914 D56 0.00211 0.00000 0.00013 -0.00030 -0.00016 0.00194 D57 0.00384 0.00000 0.00010 0.00004 0.00014 0.00398 D58 -3.13827 0.00000 0.00005 0.00010 0.00015 -3.13812 D59 0.00046 0.00000 0.00001 -0.00005 -0.00003 0.00043 D60 3.14027 0.00000 0.00000 -0.00014 -0.00014 3.14013 D61 -3.13529 0.00000 0.00008 0.00019 0.00028 -3.13501 D62 0.00452 0.00000 0.00007 0.00009 0.00017 0.00468 D63 0.00131 0.00000 0.00004 0.00003 0.00007 0.00138 D64 3.14067 0.00000 0.00002 -0.00002 0.00000 3.14067 D65 -3.13850 0.00000 0.00005 0.00013 0.00018 -3.13832 D66 0.00087 0.00000 0.00004 0.00008 0.00011 0.00098 D67 -0.00048 0.00000 -0.00002 0.00001 0.00000 -0.00048 D68 3.14108 0.00000 -0.00002 -0.00007 -0.00010 3.14098 D69 -3.13984 0.00000 0.00000 0.00007 0.00006 -3.13978 D70 0.00172 0.00000 -0.00001 -0.00002 -0.00003 0.00169 D71 -0.00214 0.00000 -0.00005 -0.00005 -0.00010 -0.00224 D72 3.13998 0.00000 0.00000 -0.00011 -0.00011 3.13987 D73 3.13949 0.00000 -0.00004 0.00004 -0.00001 3.13948 D74 -0.00158 0.00000 0.00001 -0.00003 -0.00002 -0.00160 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007358 0.001800 NO RMS Displacement 0.001616 0.001200 NO Predicted change in Energy=-5.984153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003665 -0.011579 0.001794 2 8 0 0.029604 0.049896 1.419922 3 6 0 1.350418 0.021821 1.770325 4 6 0 2.113663 -0.273618 0.645914 5 6 0 3.477834 -0.396200 0.706342 6 6 0 4.068882 -0.215915 1.960512 7 6 0 3.312850 0.079982 3.088265 8 6 0 1.914559 0.209193 2.998742 9 1 0 1.337097 0.448208 3.879292 10 6 0 3.923077 0.315301 4.431326 11 8 0 3.268246 0.830043 5.314450 12 6 0 5.328601 -0.106677 4.663248 13 6 0 5.938605 0.227048 5.801887 14 6 0 7.301877 -0.113477 6.209708 15 6 0 8.146987 -0.917033 5.439081 16 6 0 9.428281 -1.207980 5.868931 17 6 0 9.893377 -0.703056 7.078275 18 6 0 9.066136 0.093590 7.854598 19 6 0 7.781137 0.383311 7.422206 20 1 0 7.132287 1.003969 8.027302 21 1 0 9.419893 0.489761 8.796589 22 1 0 10.895976 -0.933387 7.411849 23 1 0 10.070198 -1.832303 5.262431 24 1 0 7.798592 -1.322675 4.499059 25 1 0 5.361322 0.819283 6.505454 26 1 0 5.826090 -0.698562 3.909743 27 1 0 5.144169 -0.281439 2.031193 28 1 0 4.061198 -0.619137 -0.174295 29 8 0 1.296614 -0.429869 -0.429809 30 1 0 -0.736267 -0.740375 -0.319377 31 1 0 -0.206547 0.981115 -0.405709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419697 0.000000 3 C 2.223187 1.366792 0.000000 4 C 2.221631 2.246564 1.390728 0.000000 5 C 3.565694 3.549436 2.415098 1.371001 0.000000 6 C 4.517114 4.083952 2.735459 2.356774 1.398136 7 C 4.526079 3.682931 2.364633 2.743750 2.434651 8 C 3.561173 2.463961 1.364688 2.410093 2.839970 9 H 4.126067 2.813661 2.151679 3.402766 3.919616 10 C 5.923630 4.929312 3.712900 4.236761 3.818374 11 O 6.292068 5.124917 4.110001 4.934203 4.773076 12 C 7.077651 6.214744 4.920513 5.148074 4.377929 13 C 8.301899 7.358620 6.111224 6.439325 5.692838 14 C 9.581882 8.709460 7.426054 7.609140 6.707479 15 C 9.833495 9.109363 7.780396 7.732363 6.668663 16 C 11.165933 10.474305 9.141272 9.036403 7.919541 17 C 12.180358 11.396399 10.083746 10.103645 9.047369 18 C 11.991913 11.093506 9.826283 10.021819 9.086615 19 C 10.756743 9.809426 8.569048 8.858327 8.014293 20 H 10.782271 9.747606 8.575802 9.016857 8.301322 21 H 12.894383 11.949319 10.709985 10.972569 10.076959 22 H 13.206100 12.447814 11.129101 11.105953 10.014051 23 H 11.503235 10.914260 9.574295 9.329961 8.141228 24 H 9.094242 8.468896 7.129698 6.947349 5.823401 25 H 8.467137 7.408225 6.256576 6.787925 6.217284 26 H 7.045895 6.352846 5.012753 4.961378 3.983404 27 H 5.533179 5.161609 3.814782 3.332121 2.131917 28 H 4.106545 4.386671 3.397161 2.141266 1.079600 29 O 1.425821 2.292814 2.246665 1.359839 2.459612 30 H 1.087104 2.058215 3.049927 3.044954 4.350771 31 H 1.093476 2.062976 2.842448 2.839654 4.087581 6 7 8 9 10 6 C 0.000000 7 C 1.389592 0.000000 8 C 2.428940 1.407100 0.000000 9 H 3.403736 2.159841 1.079795 0.000000 10 C 2.531475 1.493842 2.469352 2.647583 0.000000 11 O 3.603324 2.349570 2.753257 2.436147 1.213949 12 C 2.983891 2.564891 3.811304 4.105434 1.485716 13 C 4.295141 3.778883 4.904170 4.991909 2.438971 14 C 5.340263 5.068842 6.279937 6.428447 3.842237 15 C 5.405825 5.467106 6.787252 7.118386 4.513937 16 C 6.706943 6.840281 8.167153 8.495227 5.890193 17 C 7.768754 7.735416 9.007571 9.206999 6.609681 18 C 7.733601 7.471172 8.645100 8.698670 6.182153 19 C 6.630988 6.232226 7.349428 7.354054 4.882071 20 H 6.904962 6.311571 7.289909 7.148362 4.868710 21 H 8.709951 8.369520 9.488087 9.461138 7.021464 22 H 8.765902 8.787724 10.072083 10.283965 7.685315 23 H 7.037838 7.351569 8.706689 9.131311 6.564300 24 H 4.645414 4.907103 6.262540 6.728376 4.207989 25 H 4.837202 4.052157 4.954736 4.819627 2.573821 26 H 2.668375 2.756325 4.117526 4.633256 2.218428 27 H 1.079598 2.145170 3.406942 4.294374 2.758224 28 H 2.172568 3.419516 3.919484 4.999152 4.701489 29 O 3.666726 4.086808 3.541923 4.397841 5.575321 30 H 5.344381 5.355405 4.351835 4.831189 6.737441 31 H 5.031022 5.040442 4.084757 4.585636 6.394842 11 12 13 14 15 11 O 0.000000 12 C 2.355116 0.000000 13 C 2.780650 1.334157 0.000000 14 C 4.238147 2.507070 1.463143 0.000000 15 C 5.183620 3.033462 2.513464 1.397776 0.000000 16 C 6.512068 4.412926 3.773811 2.415712 1.382439 17 C 7.025228 5.198577 4.258461 2.796048 2.404709 18 C 6.372617 4.918739 3.743379 2.420982 2.775053 19 C 5.000839 3.723825 2.458613 1.395221 2.399485 20 H 4.724471 3.975384 2.642150 2.140349 3.379165 21 H 7.076994 5.846274 4.599634 3.397329 3.856452 22 H 8.105001 6.263699 5.339862 3.877492 3.383641 23 H 7.304611 5.081293 4.647796 3.393420 2.137210 24 H 5.081642 2.757981 2.749283 2.152953 1.081465 25 H 2.408230 2.062085 1.085819 2.173306 3.451358 26 H 3.294298 1.079626 2.109413 2.794657 2.788040 27 H 3.941352 2.644290 3.886878 4.705730 4.586348 28 H 5.731947 5.027002 6.321032 7.177269 6.949274 29 O 6.202517 6.503891 7.798310 8.958039 9.033759 30 H 7.088183 7.874690 9.108221 10.374666 10.587882 31 H 6.694567 7.583896 8.767312 10.066693 10.370442 16 17 18 19 20 16 C 0.000000 17 C 1.390603 0.000000 18 C 2.401688 1.386235 0.000000 19 C 2.767301 2.400008 1.386407 0.000000 20 H 3.850049 3.382042 2.144386 1.082758 0.000000 21 H 3.384314 2.144669 1.081408 2.141444 2.467662 22 H 2.147120 1.081448 2.144533 3.381719 4.277557 23 H 1.081517 2.145636 3.381794 3.848815 4.931559 24 H 2.132040 3.380002 3.856438 3.384595 4.278520 25 H 4.588585 4.815097 4.009048 2.624121 2.342317 26 H 4.132034 5.155816 5.165974 4.162938 4.643173 27 H 5.825833 6.943038 7.030968 6.038089 6.446566 28 H 8.103882 9.307048 9.487914 8.517610 8.906866 29 O 10.315211 11.417105 11.369735 10.215891 10.374666 30 H 11.909318 12.950521 12.790484 11.564642 11.602755 31 H 11.704408 12.682859 12.450021 11.199854 11.179207 21 22 23 24 25 21 H 0.000000 22 H 2.474203 0.000000 23 H 4.278453 2.471833 0.000000 24 H 4.937845 4.269623 2.450031 0.000000 25 H 4.672247 5.875866 5.545225 3.814955 0.000000 26 H 6.181327 6.166331 4.596475 2.151180 3.042626 27 H 8.040345 7.903150 6.091948 3.771007 4.612781 28 H 10.508189 10.215798 8.193768 6.025223 6.955460 29 O 12.327198 12.405356 10.551975 8.207713 8.135115 30 H 13.702615 13.968471 12.211820 9.818361 9.283934 31 H 13.326368 13.712970 12.068745 9.666770 8.876459 26 27 28 29 30 26 H 0.000000 27 H 2.041558 0.000000 28 H 4.449778 2.480130 0.000000 29 O 6.278539 4.569709 2.782810 0.000000 30 H 7.807159 6.349435 4.801189 2.059421 0.000000 31 H 7.605074 6.013543 4.563771 2.061783 1.803216 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 -5.897982 0.095204 -0.019508 2 8 0 -4.992409 -0.940018 -0.371349 3 6 0 -3.742516 -0.433848 -0.148457 4 6 0 -3.842783 0.928514 0.112387 5 6 0 -2.737947 1.706276 0.344909 6 6 0 -1.497380 1.063000 0.300482 7 6 0 -1.389410 -0.297873 0.040998 8 6 0 -2.539226 -1.076544 -0.185991 9 1 0 -2.445115 -2.134982 -0.377850 10 6 0 -0.079745 -1.016289 0.026193 11 8 0 -0.051643 -2.229251 0.066245 12 6 0 1.172511 -0.220968 -0.055478 13 6 0 2.351546 -0.830500 0.079889 14 6 0 3.678717 -0.218488 0.010291 15 6 0 3.876992 1.134925 -0.277355 16 6 0 5.152704 1.664981 -0.329669 17 6 0 6.258436 0.854628 -0.096303 18 6 0 6.077841 -0.490051 0.188081 19 6 0 4.797683 -1.019884 0.239028 20 1 0 4.653757 -2.070174 0.459350 21 1 0 6.932408 -1.127219 0.370228 22 1 0 7.254999 1.272454 -0.138875 23 1 0 5.290441 2.713803 -0.554790 24 1 0 3.028089 1.777445 -0.467351 25 1 0 2.325769 -1.900232 0.264308 26 1 0 1.104821 0.839524 -0.246177 27 1 0 -0.612916 1.647114 0.505578 28 1 0 -2.827936 2.761776 0.553131 29 8 0 -5.148614 1.305166 0.066537 30 1 0 -6.656611 0.195787 -0.791622 31 1 0 -6.343014 -0.120968 0.955636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4798761 0.1258483 0.1166579 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 1232.9090818559 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000006 -0.000005 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) = -842.532344694 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 0.000043852 -0.000033632 -0.000031027 2 8 0.000004839 0.000007650 0.000019054 3 6 -0.000063726 0.000007474 -0.000016383 4 6 -0.000005258 0.000010116 0.000002485 5 6 0.000039821 -0.000012589 0.000029962 6 6 -0.000000907 -0.000020359 -0.000028831 7 6 -0.000019269 0.000010973 -0.000001182 8 6 0.000056879 0.000011477 0.000028640 9 1 -0.000008766 0.000015551 0.000008174 10 6 -0.000052086 0.000046277 0.000060235 11 8 0.000028322 -0.000005417 -0.000018441 12 6 0.000005563 -0.000012172 -0.000030185 13 6 -0.000024853 -0.000003159 -0.000002035 14 6 0.000026037 -0.000001098 -0.000007987 15 6 -0.000033753 -0.000008619 -0.000005303 16 6 0.000026920 -0.000019310 -0.000004852 17 6 0.000019190 -0.000019530 -0.000018562 18 6 0.000007899 0.000009295 0.000004925 19 6 0.000007168 0.000010358 -0.000003591 20 1 0.000009995 0.000010332 -0.000005929 21 1 0.000014775 0.000000290 -0.000007527 22 1 0.000009757 -0.000013489 -0.000005308 23 1 -0.000002219 -0.000019648 -0.000008580 24 1 0.000000086 -0.000015943 -0.000007204 25 1 0.000017188 0.000002034 0.000010693 26 1 0.000023861 0.000013564 0.000006330 27 1 -0.000003734 -0.000006988 -0.000004609 28 1 -0.000016240 -0.000011482 -0.000008248 29 8 -0.000070305 0.000011411 0.000031638 30 1 -0.000031816 0.000017264 0.000005454 31 1 -0.000009222 0.000019370 0.000008193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070305 RMS 0.000022033 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 0.000048457 RMS 0.000012591 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 1 2 3 4 5 6 7 8 9 DE= -8.04D-07 DEPred=-5.98D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.22D-02 DXMaxT set to 2.92D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00214 0.00696 0.00995 0.01247 0.01673 Eigenvalues --- 0.01790 0.01941 0.02015 0.02029 0.02037 Eigenvalues --- 0.02061 0.02088 0.02094 0.02109 0.02129 Eigenvalues --- 0.02141 0.02148 0.02150 0.02166 0.02170 Eigenvalues --- 0.02203 0.02233 0.02252 0.02282 0.02769 Eigenvalues --- 0.04875 0.07865 0.09870 0.11568 0.11906 Eigenvalues --- 0.15172 0.15863 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16021 0.16103 Eigenvalues --- 0.21733 0.21988 0.22003 0.22288 0.22465 Eigenvalues --- 0.23432 0.23491 0.23715 0.24615 0.24805 Eigenvalues --- 0.24950 0.25059 0.26012 0.32037 0.33062 Eigenvalues --- 0.34162 0.34464 0.34918 0.35168 0.35221 Eigenvalues --- 0.35296 0.35316 0.35331 0.35406 0.35506 Eigenvalues --- 0.35616 0.35656 0.36240 0.36887 0.38181 Eigenvalues --- 0.39008 0.41315 0.41664 0.41844 0.42518 Eigenvalues --- 0.43063 0.45173 0.45606 0.46351 0.46604 Eigenvalues --- 0.46751 0.47969 0.48226 0.50248 0.53485 Eigenvalues --- 0.62215 0.85241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.90755400D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22658 -0.15965 -0.09856 0.01851 0.01312 Iteration 1 RMS(Cart)= 0.00146968 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68284 0.00002 0.00003 0.00011 0.00013 2.68297 R2 2.69441 -0.00004 -0.00013 -0.00007 -0.00020 2.69422 R3 2.05433 0.00001 -0.00002 0.00005 0.00002 2.05435 R4 2.06637 0.00001 -0.00001 0.00001 0.00000 2.06637 R5 2.58286 0.00000 -0.00007 0.00002 -0.00005 2.58281 R6 2.62810 0.00000 -0.00010 -0.00003 -0.00013 2.62797 R7 2.57889 0.00005 0.00001 0.00011 0.00012 2.57901 R8 2.59082 0.00004 0.00002 0.00008 0.00010 2.59091 R9 2.56972 0.00002 -0.00001 0.00007 0.00005 2.56977 R10 2.64209 0.00000 -0.00011 -0.00001 -0.00013 2.64197 R11 2.04015 0.00001 -0.00003 0.00003 -0.00001 2.04014 R12 2.62595 0.00004 0.00004 0.00010 0.00014 2.62608 R13 2.04014 0.00000 -0.00004 -0.00001 -0.00005 2.04010 R14 2.65903 0.00000 -0.00013 0.00001 -0.00012 2.65891 R15 2.82295 0.00004 0.00000 0.00011 0.00011 2.82307 R16 2.04052 0.00001 -0.00002 0.00003 0.00000 2.04052 R17 2.29403 -0.00003 -0.00006 0.00002 -0.00005 2.29398 R18 2.80760 0.00004 -0.00007 0.00008 0.00001 2.80761 R19 2.52119 0.00002 -0.00006 0.00007 0.00001 2.52120 R20 2.04020 0.00000 -0.00002 -0.00002 -0.00004 2.04016 R21 2.76494 0.00003 0.00000 0.00008 0.00008 2.76501 R22 2.05190 0.00000 -0.00003 0.00001 -0.00002 2.05188 R23 2.64141 0.00001 -0.00006 0.00003 -0.00003 2.64139 R24 2.63659 0.00002 -0.00001 0.00005 0.00004 2.63662 R25 2.61243 0.00003 -0.00003 0.00007 0.00005 2.61248 R26 2.04367 0.00001 -0.00003 0.00002 -0.00001 2.04367 R27 2.62786 0.00001 -0.00005 0.00002 -0.00003 2.62783 R28 2.04377 0.00001 -0.00003 0.00002 -0.00001 2.04376 R29 2.61961 0.00003 -0.00002 0.00006 0.00004 2.61964 R30 2.04364 0.00001 -0.00003 0.00002 0.00000 2.04364 R31 2.61993 0.00002 -0.00005 0.00003 -0.00002 2.61991 R32 2.04357 0.00000 -0.00003 0.00002 -0.00001 2.04356 R33 2.04612 0.00001 -0.00002 0.00002 0.00000 2.04611 A1 1.87392 -0.00001 0.00005 -0.00009 -0.00003 1.87389 A2 1.91408 0.00000 -0.00008 0.00010 0.00002 1.91409 A3 1.91395 -0.00001 -0.00003 -0.00012 -0.00015 1.91380 A4 1.90828 0.00002 -0.00003 0.00019 0.00016 1.90844 A5 1.90482 0.00000 0.00005 -0.00001 0.00003 1.90485 A6 1.94729 -0.00001 0.00004 -0.00007 -0.00003 1.94726 A7 1.84715 0.00001 -0.00006 0.00007 0.00002 1.84717 A8 1.90438 0.00000 0.00004 0.00000 0.00005 1.90443 A9 2.24904 0.00002 -0.00001 0.00006 0.00005 2.24909 A10 2.12948 -0.00002 -0.00003 -0.00006 -0.00009 2.12939 A11 2.12873 0.00000 0.00001 0.00002 0.00003 2.12876 A12 1.91160 -0.00001 0.00002 -0.00005 -0.00003 1.91156 A13 2.24266 0.00001 -0.00002 0.00003 0.00001 2.24266 A14 2.03604 0.00000 -0.00002 0.00003 0.00001 2.03605 A15 2.11785 -0.00001 -0.00005 -0.00008 -0.00013 2.11772 A16 2.12929 0.00001 0.00007 0.00005 0.00012 2.12941 A17 2.12406 0.00000 0.00003 0.00000 0.00003 2.12409 A18 2.06230 -0.00001 0.00000 -0.00005 -0.00004 2.06226 A19 2.09634 0.00000 -0.00003 0.00005 0.00002 2.09636 A20 2.10433 -0.00001 -0.00005 -0.00005 -0.00010 2.10423 A21 2.14236 0.00002 -0.00001 0.00013 0.00012 2.14249 A22 2.03608 -0.00001 0.00006 -0.00008 -0.00001 2.03606 A23 2.04368 0.00002 0.00005 0.00008 0.00013 2.04381 A24 2.14524 -0.00002 -0.00006 -0.00009 -0.00015 2.14509 A25 2.09426 0.00000 0.00001 0.00001 0.00002 2.09428 A26 2.09497 0.00001 -0.00006 0.00001 -0.00005 2.09491 A27 2.07379 -0.00001 0.00012 0.00006 0.00018 2.07397 A28 2.11435 0.00000 -0.00006 -0.00007 -0.00013 2.11422 A29 2.08831 0.00001 0.00007 0.00002 0.00009 2.08840 A30 2.07452 0.00002 0.00011 0.00019 0.00029 2.07481 A31 2.12011 -0.00003 -0.00018 -0.00020 -0.00038 2.11973 A32 2.22141 0.00000 -0.00003 -0.00002 -0.00006 2.22136 A33 2.03348 0.00002 0.00002 0.00009 0.00011 2.03359 A34 2.02829 -0.00001 0.00001 -0.00007 -0.00006 2.02823 A35 2.14536 0.00000 0.00000 0.00003 0.00004 2.14540 A36 2.07078 0.00000 0.00002 -0.00002 0.00000 2.07078 A37 2.06705 0.00000 -0.00002 -0.00001 -0.00003 2.06701 A38 2.10591 0.00000 0.00002 0.00001 0.00003 2.10594 A39 2.09448 0.00001 0.00001 0.00004 0.00005 2.09453 A40 2.08278 -0.00001 -0.00003 -0.00005 -0.00008 2.08270 A41 2.09899 0.00000 -0.00001 0.00000 -0.00001 2.09898 A42 2.09120 0.00000 0.00000 -0.00001 -0.00001 2.09119 A43 2.09299 0.00000 0.00001 0.00001 0.00002 2.09301 A44 2.08990 0.00000 0.00000 -0.00001 -0.00001 2.08990 A45 2.09553 0.00000 0.00000 0.00002 0.00002 2.09555 A46 2.09775 0.00000 -0.00001 -0.00001 -0.00002 2.09773 A47 2.09271 0.00000 -0.00001 0.00001 0.00000 2.09271 A48 2.09803 0.00000 -0.00001 -0.00001 -0.00001 2.09801 A49 2.09245 0.00000 0.00001 0.00000 0.00001 2.09246 A50 2.11181 0.00000 0.00001 0.00001 0.00002 2.11183 A51 2.07592 0.00000 -0.00003 -0.00001 -0.00004 2.07589 A52 2.09546 0.00000 0.00002 0.00000 0.00002 2.09547 A53 1.84594 0.00002 -0.00003 0.00012 0.00010 1.84604 D1 0.26486 0.00000 -0.00016 -0.00016 -0.00032 0.26454 D2 2.33656 0.00002 -0.00021 0.00007 -0.00014 2.33642 D3 -1.80263 0.00000 -0.00023 -0.00003 -0.00026 -1.80290 D4 -0.26167 0.00000 0.00015 0.00012 0.00028 -0.26139 D5 -2.33710 -0.00001 0.00024 -0.00005 0.00019 -2.33691 D6 1.81171 -0.00001 0.00017 -0.00008 0.00010 1.81182 D7 -0.16865 0.00000 0.00011 0.00013 0.00024 -0.16841 D8 2.99833 0.00000 -0.00006 0.00011 0.00005 2.99837 D9 -3.11630 0.00000 -0.00016 0.00002 -0.00014 -3.11644 D10 0.00543 0.00000 -0.00001 -0.00006 -0.00006 0.00537 D11 0.00199 0.00000 0.00000 0.00004 0.00004 0.00203 D12 3.12372 0.00000 0.00016 -0.00004 0.00012 3.12384 D13 3.10440 0.00000 0.00015 0.00019 0.00034 3.10474 D14 -0.03864 0.00000 0.00030 0.00004 0.00034 -0.03830 D15 -0.00891 0.00000 -0.00005 0.00017 0.00012 -0.00879 D16 3.13123 0.00000 0.00011 0.00002 0.00012 3.13136 D17 0.00557 0.00000 0.00005 -0.00021 -0.00016 0.00541 D18 -3.13414 0.00000 -0.00005 -0.00001 -0.00006 -3.13421 D19 -3.11210 0.00000 -0.00013 -0.00012 -0.00025 -3.11235 D20 0.03137 0.00000 -0.00024 0.00008 -0.00015 0.03122 D21 0.15944 0.00000 -0.00009 -0.00003 -0.00012 0.15932 D22 -3.00369 0.00000 0.00007 -0.00011 -0.00004 -3.00372 D23 -0.00600 0.00000 -0.00006 0.00018 0.00011 -0.00588 D24 -3.11414 0.00000 -0.00023 0.00022 -0.00002 -3.11415 D25 3.13370 0.00000 0.00004 -0.00003 0.00002 3.13372 D26 0.02556 0.00000 -0.00013 0.00001 -0.00011 0.02545 D27 -0.00094 0.00000 0.00002 0.00003 0.00005 -0.00089 D28 -3.11057 0.00000 -0.00012 -0.00016 -0.00028 -3.11085 D29 3.10656 0.00000 0.00019 -0.00001 0.00018 3.10674 D30 -0.00307 0.00000 0.00005 -0.00021 -0.00015 -0.00322 D31 0.00833 0.00000 0.00004 -0.00020 -0.00016 0.00817 D32 -3.13185 0.00000 -0.00011 -0.00005 -0.00016 -3.13202 D33 3.11984 0.00000 0.00017 -0.00002 0.00015 3.11999 D34 -0.02034 0.00000 0.00002 0.00013 0.00015 -0.02020 D35 2.88037 0.00001 0.00112 0.00128 0.00240 2.88277 D36 -0.27469 0.00001 0.00114 0.00130 0.00245 -0.27224 D37 -0.23043 0.00001 0.00099 0.00110 0.00209 -0.22834 D38 2.89770 0.00001 0.00102 0.00112 0.00213 2.89983 D39 3.01174 0.00001 0.00036 0.00069 0.00105 3.01279 D40 -0.15354 0.00001 0.00039 0.00107 0.00146 -0.15208 D41 -0.14348 0.00000 0.00038 0.00071 0.00110 -0.14238 D42 2.97443 0.00001 0.00041 0.00109 0.00150 2.97593 D43 3.12537 0.00000 -0.00014 0.00023 0.00009 3.12546 D44 -0.01843 0.00000 -0.00008 -0.00002 -0.00010 -0.01853 D45 0.00810 0.00000 -0.00017 -0.00017 -0.00034 0.00776 D46 -3.13570 -0.00001 -0.00011 -0.00042 -0.00053 -3.13623 D47 -0.05163 -0.00002 -0.00047 -0.00152 -0.00200 -0.05363 D48 3.09156 -0.00002 -0.00037 -0.00150 -0.00187 3.08969 D49 3.09217 -0.00001 -0.00054 -0.00127 -0.00181 3.09036 D50 -0.04783 -0.00001 -0.00044 -0.00124 -0.00168 -0.04951 D51 3.14012 0.00000 0.00010 -0.00003 0.00007 3.14019 D52 -0.00766 0.00000 0.00005 -0.00009 -0.00004 -0.00771 D53 -0.00307 0.00000 0.00000 -0.00006 -0.00006 -0.00312 D54 3.13234 0.00000 -0.00006 -0.00012 -0.00017 3.13216 D55 -3.13914 0.00000 -0.00008 0.00006 -0.00002 -3.13916 D56 0.00194 0.00000 -0.00007 -0.00003 -0.00010 0.00184 D57 0.00398 0.00000 0.00001 0.00009 0.00010 0.00408 D58 -3.13812 0.00000 0.00003 0.00000 0.00002 -3.13810 D59 0.00043 0.00000 -0.00001 0.00001 0.00000 0.00043 D60 3.14013 0.00000 -0.00004 -0.00004 -0.00007 3.14005 D61 -3.13501 0.00000 0.00004 0.00007 0.00012 -3.13490 D62 0.00468 0.00000 0.00002 0.00002 0.00004 0.00473 D63 0.00138 0.00000 0.00001 0.00001 0.00001 0.00139 D64 3.14067 0.00000 0.00000 -0.00005 -0.00005 3.14063 D65 -3.13832 0.00000 0.00003 0.00006 0.00009 -3.13823 D66 0.00098 0.00000 0.00003 0.00000 0.00003 0.00101 D67 -0.00048 0.00000 0.00001 0.00002 0.00003 -0.00046 D68 3.14098 0.00000 -0.00003 -0.00001 -0.00004 3.14094 D69 -3.13978 0.00000 0.00001 0.00008 0.00009 -3.13969 D70 0.00169 0.00000 -0.00002 0.00004 0.00002 0.00171 D71 -0.00224 0.00000 -0.00002 -0.00007 -0.00009 -0.00233 D72 3.13987 0.00000 -0.00003 0.00002 -0.00001 3.13986 D73 3.13948 0.00000 0.00002 -0.00003 -0.00002 3.13946 D74 -0.00160 0.00000 0.00000 0.00006 0.00006 -0.00154 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006177 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy=-1.632184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003733 -0.009886 0.001296 2 8 0 0.029575 0.052181 1.419470 3 6 0 1.350277 0.022547 1.770065 4 6 0 2.113336 -0.274048 0.645917 5 6 0 3.477412 -0.398143 0.706563 6 6 0 4.068499 -0.217982 1.960658 7 6 0 3.312662 0.079148 3.088306 8 6 0 1.914574 0.209678 2.998518 9 1 0 1.337176 0.449480 3.878896 10 6 0 3.922874 0.314053 4.431513 11 8 0 3.267648 0.827534 5.315043 12 6 0 5.328827 -0.106653 4.663178 13 6 0 5.938174 0.225815 5.802543 14 6 0 7.301819 -0.113812 6.210009 15 6 0 8.147250 -0.916879 5.439251 16 6 0 9.428846 -1.207037 5.868815 17 6 0 9.893909 -0.701779 7.078014 18 6 0 9.066340 0.094394 7.854504 19 6 0 7.781058 0.383265 7.422419 20 1 0 7.131947 1.003535 8.027631 21 1 0 9.420066 0.490787 8.796409 22 1 0 10.896705 -0.931506 7.411408 23 1 0 10.070959 -1.831054 5.262216 24 1 0 7.798917 -1.322900 4.499374 25 1 0 5.360177 0.816255 6.507015 26 1 0 5.827636 -0.696350 3.908858 27 1 0 5.143681 -0.284708 2.031440 28 1 0 4.060521 -0.622040 -0.173996 29 8 0 1.296243 -0.429596 -0.429906 30 1 0 -0.737009 -0.737970 -0.319669 31 1 0 -0.205413 0.982909 -0.406512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419767 0.000000 3 C 2.223236 1.366767 0.000000 4 C 2.221653 2.246524 1.390660 0.000000 5 C 3.565753 3.549453 2.415103 1.371051 0.000000 6 C 4.517159 4.083966 2.735490 2.356766 1.398069 7 C 4.526209 3.682988 2.364723 2.743792 2.434677 8 C 3.561301 2.464025 1.364751 2.410026 2.839889 9 H 4.126121 2.813618 2.151653 3.402656 3.919538 10 C 5.923801 4.929377 3.713022 4.236864 3.818496 11 O 6.292084 5.124624 4.109888 4.934232 4.773298 12 C 7.078074 6.215219 4.920940 5.148377 4.378071 13 C 8.302265 7.358874 6.111546 6.439723 5.693302 14 C 9.582327 8.709900 7.426476 7.609543 6.707821 15 C 9.834168 9.110125 7.781021 7.732878 6.668944 16 C 11.166633 10.475142 9.141931 9.036914 7.919768 17 C 12.180897 11.397047 10.084276 10.104066 9.047598 18 C 11.992273 11.093898 9.826657 10.022163 9.086902 19 C 10.757064 9.809715 8.569374 8.858675 8.014655 20 H 10.782417 9.747644 8.575965 9.017116 8.301709 21 H 12.894651 11.949600 10.710287 10.972866 10.077249 22 H 13.206665 12.448514 11.129656 11.106381 10.014257 23 H 11.504041 10.915249 9.575032 9.330501 8.141380 24 H 9.095141 8.469907 7.130519 6.948025 5.823744 25 H 8.467490 7.408256 6.256834 6.788462 6.218104 26 H 7.046852 6.354122 5.013780 4.961970 3.983363 27 H 5.533179 5.161597 3.814791 3.332083 2.131811 28 H 4.106456 4.386597 3.397100 2.141235 1.079597 29 O 1.425718 2.292760 2.246603 1.359865 2.459685 30 H 1.087117 2.058298 3.049940 3.045003 4.350859 31 H 1.093476 2.062931 2.842527 2.839743 4.087718 6 7 8 9 10 6 C 0.000000 7 C 1.389664 0.000000 8 C 2.428876 1.407035 0.000000 9 H 3.403714 2.159797 1.079796 0.000000 10 C 2.531678 1.493902 2.469339 2.647557 0.000000 11 O 3.603660 2.349567 2.752969 2.435603 1.213923 12 C 2.984030 2.565086 3.811598 4.105808 1.485721 13 C 4.295663 3.779141 4.904301 4.991956 2.439046 14 C 5.340618 5.069087 6.280186 6.428713 3.842316 15 C 5.406041 5.467381 6.787677 7.118901 4.513988 16 C 6.707104 6.840556 8.167617 8.495819 5.890270 17 C 7.768964 7.735660 9.007932 9.207467 6.609777 18 C 7.733914 7.471392 8.645326 8.698938 6.182263 19 C 6.631398 6.232463 7.349604 7.354221 4.882203 20 H 6.905432 6.311764 7.289936 7.148311 4.868841 21 H 8.710288 8.369724 9.488254 9.461329 7.021587 22 H 8.766082 8.787966 10.072467 10.284472 7.685410 23 H 7.037884 7.351826 8.707211 9.131997 6.564336 24 H 4.645637 4.907478 6.263134 6.729072 4.208079 25 H 4.838124 4.052557 4.954762 4.819344 2.574055 26 H 2.668124 2.756774 4.118454 4.634442 2.218604 27 H 1.079573 2.145225 3.406874 4.294369 2.758484 28 H 2.172573 3.419587 3.919399 4.999070 4.701694 29 O 3.666740 4.086880 3.541906 4.397753 5.575446 30 H 5.344453 5.355540 4.351930 4.831172 6.737580 31 H 5.031098 5.040574 4.084907 4.585723 6.395045 11 12 13 14 15 11 O 0.000000 12 C 2.355014 0.000000 13 C 2.780545 1.334163 0.000000 14 C 4.238117 2.507077 1.463183 0.000000 15 C 5.183524 3.033523 2.513513 1.397762 0.000000 16 C 6.512028 4.412999 3.773890 2.415739 1.382463 17 C 7.025255 5.198614 4.258533 2.796081 2.404710 18 C 6.372691 4.918739 3.743426 2.421002 2.775040 19 C 5.000929 3.723825 2.458661 1.395240 2.399464 20 H 4.724608 3.975338 2.642151 2.140344 3.379133 21 H 7.077115 5.846262 4.599676 3.397348 3.856435 22 H 8.105029 6.263739 5.339932 3.877524 3.383655 23 H 7.304514 5.081360 4.647857 3.393430 2.137221 24 H 5.081543 2.758158 2.749388 2.152969 1.081462 25 H 2.408237 2.062154 1.085809 2.173295 3.451326 26 H 3.294407 1.079607 2.109182 2.794255 2.787713 27 H 3.941907 2.644244 3.887554 4.706082 4.586311 28 H 5.732317 5.027174 6.321666 7.177732 6.949592 29 O 6.202520 6.504270 7.798751 8.958524 9.034421 30 H 7.087880 7.875385 9.108700 10.375405 10.589014 31 H 6.694959 7.583977 8.767509 10.066761 10.370589 16 17 18 19 20 16 C 0.000000 17 C 1.390587 0.000000 18 C 2.401686 1.386254 0.000000 19 C 2.767300 2.400016 1.386396 0.000000 20 H 3.850047 3.382056 2.144385 1.082757 0.000000 21 H 3.384300 2.144673 1.081403 2.141438 2.467675 22 H 2.147119 1.081446 2.144538 3.381716 4.277560 23 H 1.081512 2.145630 3.381799 3.848809 4.931552 24 H 2.132009 3.379967 3.856422 3.384600 4.278522 25 H 4.588581 4.815101 4.009047 2.624140 2.342331 26 H 4.131700 5.155401 5.165521 4.162516 4.642750 27 H 5.825700 6.943093 7.031292 6.038593 6.447254 28 H 8.104117 9.307333 9.488326 8.518132 8.907461 29 O 10.315888 11.417654 11.370156 10.216291 10.374934 30 H 11.910582 12.951581 12.791231 11.565231 11.603048 31 H 11.704466 12.682769 12.449870 11.199797 11.179090 21 22 23 24 25 21 H 0.000000 22 H 2.474189 0.000000 23 H 4.278449 2.471855 0.000000 24 H 4.937823 4.269593 2.449964 0.000000 25 H 4.672253 5.875861 5.545199 3.814979 0.000000 26 H 6.180857 6.165924 4.596185 2.151097 3.042518 27 H 8.040751 7.903145 6.091566 3.770785 4.614084 28 H 10.508629 10.216044 8.193869 6.025545 6.956560 29 O 12.327551 12.405927 10.552724 8.208567 8.135637 30 H 13.703244 13.969621 12.213289 9.819742 9.284121 31 H 13.326132 13.712837 12.068831 9.667148 8.876961 26 27 28 29 30 26 H 0.000000 27 H 2.040085 0.000000 28 H 4.449486 2.480116 0.000000 29 O 6.279297 4.569682 2.782761 0.000000 30 H 7.808760 6.349462 4.801140 2.059455 0.000000 31 H 7.605262 6.013590 4.563782 2.061719 1.803208 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 -5.898246 0.095030 -0.017781 2 8 0 -4.992744 -0.940585 -0.368932 3 6 0 -3.742773 -0.433982 -0.147630 4 6 0 -3.842975 0.928587 0.111793 5 6 0 -2.738030 1.706759 0.342716 6 6 0 -1.497485 1.063585 0.298332 7 6 0 -1.389475 -0.297634 0.040296 8 6 0 -2.539340 -1.076542 -0.185230 9 1 0 -2.445319 -2.135164 -0.376120 10 6 0 -0.079729 -1.016020 0.025201 11 8 0 -0.051664 -2.228996 0.064077 12 6 0 1.172679 -0.220802 -0.055233 13 6 0 2.351680 -0.830727 0.078709 14 6 0 3.678906 -0.218631 0.010050 15 6 0 3.877356 1.134814 -0.277250 16 6 0 5.153111 1.664911 -0.328752 17 6 0 6.258705 0.854538 -0.094895 18 6 0 6.077951 -0.490211 0.189146 19 6 0 4.797779 -1.020065 0.239223 20 1 0 4.653716 -2.070394 0.459262 21 1 0 6.932422 -1.127400 0.371632 22 1 0 7.255299 1.272347 -0.136866 23 1 0 5.290948 2.713755 -0.553687 24 1 0 3.028612 1.777393 -0.467740 25 1 0 2.325944 -1.900780 0.261207 26 1 0 1.105467 0.840133 -0.243514 27 1 0 -0.613002 1.648065 0.502177 28 1 0 -2.828132 2.762474 0.549785 29 8 0 -5.148917 1.305018 0.066527 30 1 0 -6.657385 0.194602 -0.789542 31 1 0 -6.342654 -0.120185 0.957859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4801356 0.1258386 0.1166461 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 1232.8935735651 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.532344983 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000020421 0.000011432 0.000024268 2 8 -0.000012368 -0.000008918 0.000012079 3 6 -0.000034281 0.000028669 0.000035633 4 6 0.000015787 0.000003427 -0.000030402 5 6 -0.000019482 -0.000008467 -0.000007793 6 6 -0.000000223 -0.000002806 0.000029026 7 6 0.000042333 -0.000013134 -0.000028521 8 6 -0.000016818 0.000012347 0.000010062 9 1 -0.000002234 0.000017411 0.000013555 10 6 -0.000040249 0.000026745 0.000028924 11 8 0.000005844 0.000015828 0.000007676 12 6 0.000032859 -0.000013077 -0.000033308 13 6 -0.000013475 0.000006755 0.000002869 14 6 0.000015468 0.000001025 -0.000000431 15 6 -0.000014035 -0.000013891 -0.000012999 16 6 0.000008772 -0.000013971 -0.000008528 17 6 0.000014723 -0.000011992 -0.000007526 18 6 0.000014156 -0.000000630 -0.000003522 19 6 -0.000003442 0.000011860 -0.000011973 20 1 0.000009989 0.000008927 -0.000001767 21 1 0.000015411 0.000002999 -0.000005014 22 1 0.000010886 -0.000013482 -0.000006319 23 1 -0.000000196 -0.000020603 -0.000010102 24 1 -0.000008451 -0.000017698 -0.000007212 25 1 0.000007849 0.000001763 0.000011208 26 1 0.000005097 0.000001315 -0.000002171 27 1 0.000001315 -0.000007213 -0.000008894 28 1 -0.000005239 -0.000012073 -0.000004130 29 8 -0.000019226 -0.000017961 0.000007782 30 1 -0.000017872 0.000010224 0.000008690 31 1 -0.000013318 0.000015187 -0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042333 RMS 0.000015822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038890 RMS 0.000008437 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 1 2 3 4 5 6 7 8 9 10 DE= -2.89D-07 DEPred=-1.63D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 6.57D-03 DXMaxT set to 2.92D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00204 0.00433 0.00994 0.01216 0.01673 Eigenvalues --- 0.01792 0.01947 0.02015 0.02034 0.02041 Eigenvalues --- 0.02066 0.02087 0.02096 0.02114 0.02129 Eigenvalues --- 0.02141 0.02149 0.02153 0.02167 0.02171 Eigenvalues --- 0.02203 0.02236 0.02263 0.02394 0.02766 Eigenvalues --- 0.04885 0.08067 0.09879 0.11636 0.11907 Eigenvalues --- 0.15514 0.15728 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16009 0.16029 0.16149 Eigenvalues --- 0.21787 0.21980 0.22003 0.22411 0.22524 Eigenvalues --- 0.23313 0.23581 0.24147 0.24640 0.24954 Eigenvalues --- 0.25052 0.25639 0.26596 0.32167 0.32961 Eigenvalues --- 0.34176 0.34488 0.34931 0.35173 0.35251 Eigenvalues --- 0.35296 0.35318 0.35332 0.35414 0.35513 Eigenvalues --- 0.35627 0.35674 0.36329 0.36889 0.38709 Eigenvalues --- 0.39300 0.41340 0.41748 0.41866 0.43041 Eigenvalues --- 0.45044 0.45238 0.45985 0.46390 0.46706 Eigenvalues --- 0.46737 0.48053 0.48585 0.50645 0.52811 Eigenvalues --- 0.59295 0.86234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.78820583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46764 -0.36029 -0.15589 0.02343 0.02511 Iteration 1 RMS(Cart)= 0.00084931 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68297 0.00000 0.00005 0.00001 0.00007 2.68304 R2 2.69422 0.00000 -0.00015 0.00000 -0.00015 2.69407 R3 2.05435 0.00000 0.00000 0.00001 0.00001 2.05436 R4 2.06637 0.00001 0.00004 0.00001 0.00004 2.06641 R5 2.58281 0.00000 -0.00002 -0.00002 -0.00004 2.58277 R6 2.62797 0.00004 -0.00004 0.00005 0.00001 2.62798 R7 2.57901 0.00001 0.00007 -0.00001 0.00006 2.57907 R8 2.59091 0.00000 0.00006 -0.00001 0.00005 2.59096 R9 2.56977 0.00000 0.00004 -0.00002 0.00003 2.56980 R10 2.64197 0.00002 -0.00007 0.00003 -0.00004 2.64193 R11 2.04014 0.00001 0.00000 0.00002 0.00001 2.04016 R12 2.62608 0.00000 0.00009 -0.00002 0.00007 2.62616 R13 2.04010 0.00001 -0.00003 0.00001 -0.00002 2.04008 R14 2.65891 0.00003 -0.00008 0.00005 -0.00003 2.65888 R15 2.82307 0.00002 0.00010 0.00001 0.00011 2.82317 R16 2.04052 0.00001 0.00001 0.00001 0.00002 2.04054 R17 2.29398 0.00001 -0.00005 0.00002 -0.00004 2.29395 R18 2.80761 0.00003 0.00004 0.00003 0.00006 2.80767 R19 2.52120 0.00002 0.00000 0.00001 0.00001 2.52122 R20 2.04016 0.00000 -0.00002 0.00000 -0.00002 2.04014 R21 2.76501 0.00001 0.00006 0.00000 0.00006 2.76507 R22 2.05188 0.00001 0.00000 0.00001 0.00001 2.05189 R23 2.64139 0.00001 -0.00001 0.00000 -0.00001 2.64138 R24 2.63662 0.00001 0.00002 0.00001 0.00003 2.63665 R25 2.61248 0.00002 0.00004 0.00001 0.00005 2.61253 R26 2.04367 0.00001 0.00000 0.00002 0.00002 2.04368 R27 2.62783 0.00002 -0.00001 0.00001 0.00000 2.62783 R28 2.04376 0.00001 0.00000 0.00001 0.00001 2.04377 R29 2.61964 0.00002 0.00003 0.00002 0.00004 2.61968 R30 2.04364 0.00001 0.00000 0.00001 0.00001 2.04365 R31 2.61991 0.00002 0.00000 0.00001 0.00001 2.61992 R32 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R33 2.04611 0.00001 0.00000 0.00001 0.00001 2.04613 A1 1.87389 0.00001 -0.00002 0.00003 0.00002 1.87391 A2 1.91409 0.00000 -0.00003 -0.00003 -0.00006 1.91404 A3 1.91380 0.00000 -0.00005 0.00004 -0.00001 1.91379 A4 1.90844 0.00000 0.00005 -0.00004 0.00002 1.90845 A5 1.90485 0.00000 0.00004 0.00006 0.00010 1.90495 A6 1.94726 -0.00001 0.00000 -0.00006 -0.00006 1.94720 A7 1.84717 0.00000 -0.00011 -0.00001 -0.00011 1.84706 A8 1.90443 0.00000 0.00000 0.00001 0.00001 1.90445 A9 2.24909 0.00001 0.00006 0.00000 0.00005 2.24915 A10 2.12939 0.00000 -0.00006 -0.00001 -0.00007 2.12932 A11 2.12876 0.00000 0.00001 0.00001 0.00002 2.12878 A12 1.91156 0.00000 -0.00003 0.00000 -0.00003 1.91153 A13 2.24266 0.00000 0.00002 -0.00001 0.00001 2.24267 A14 2.03605 0.00000 0.00000 0.00001 0.00001 2.03606 A15 2.11772 0.00000 -0.00008 0.00001 -0.00007 2.11765 A16 2.12941 0.00000 0.00008 -0.00001 0.00006 2.12947 A17 2.12409 0.00000 0.00003 -0.00002 0.00001 2.12409 A18 2.06226 -0.00001 -0.00004 -0.00005 -0.00008 2.06218 A19 2.09636 0.00001 0.00001 0.00006 0.00008 2.09644 A20 2.10423 0.00000 -0.00006 0.00002 -0.00004 2.10419 A21 2.14249 0.00002 0.00010 0.00007 0.00017 2.14266 A22 2.03606 -0.00003 -0.00004 -0.00008 -0.00012 2.03594 A23 2.04381 0.00000 0.00008 -0.00001 0.00007 2.04388 A24 2.14509 0.00000 -0.00009 0.00001 -0.00008 2.14502 A25 2.09428 0.00000 0.00002 -0.00001 0.00001 2.09429 A26 2.09491 0.00001 -0.00004 0.00004 0.00001 2.09492 A27 2.07397 -0.00002 0.00012 -0.00007 0.00005 2.07403 A28 2.11422 0.00000 -0.00008 0.00002 -0.00006 2.11416 A29 2.08840 -0.00001 0.00004 -0.00003 0.00001 2.08841 A30 2.07481 0.00001 0.00018 0.00006 0.00023 2.07504 A31 2.11973 0.00000 -0.00022 -0.00002 -0.00024 2.11949 A32 2.22136 -0.00001 -0.00002 -0.00008 -0.00010 2.22125 A33 2.03359 0.00001 0.00008 0.00007 0.00015 2.03375 A34 2.02823 0.00000 -0.00006 0.00001 -0.00005 2.02818 A35 2.14540 -0.00001 0.00002 -0.00004 -0.00002 2.14538 A36 2.07078 0.00000 0.00000 0.00001 0.00001 2.07079 A37 2.06701 0.00001 -0.00002 0.00003 0.00001 2.06702 A38 2.10594 0.00000 0.00002 -0.00001 0.00000 2.10594 A39 2.09453 0.00000 0.00003 0.00000 0.00003 2.09456 A40 2.08270 0.00000 -0.00005 0.00001 -0.00004 2.08266 A41 2.09898 0.00000 -0.00001 0.00000 -0.00001 2.09898 A42 2.09119 0.00000 0.00000 -0.00001 -0.00002 2.09117 A43 2.09301 0.00000 0.00001 0.00001 0.00002 2.09303 A44 2.08990 0.00000 0.00000 0.00000 0.00000 2.08989 A45 2.09555 0.00000 0.00001 0.00001 0.00002 2.09558 A46 2.09773 0.00000 -0.00001 -0.00001 -0.00002 2.09771 A47 2.09271 0.00000 0.00000 0.00000 0.00001 2.09272 A48 2.09801 0.00000 -0.00001 0.00000 -0.00001 2.09801 A49 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A50 2.11183 0.00000 0.00001 -0.00002 -0.00001 2.11182 A51 2.07589 0.00000 -0.00002 0.00002 0.00001 2.07589 A52 2.09547 0.00000 0.00001 -0.00001 0.00000 2.09548 A53 1.84604 0.00000 -0.00006 0.00000 -0.00005 1.84599 D1 0.26454 0.00001 0.00060 -0.00012 0.00047 0.26501 D2 2.33642 0.00001 0.00064 -0.00016 0.00047 2.33689 D3 -1.80290 0.00000 0.00058 -0.00023 0.00035 -1.80255 D4 -0.26139 -0.00001 -0.00060 0.00013 -0.00047 -0.26186 D5 -2.33691 -0.00001 -0.00058 0.00016 -0.00042 -2.33734 D6 1.81182 0.00000 -0.00065 0.00023 -0.00042 1.81140 D7 -0.16841 0.00000 -0.00036 0.00008 -0.00029 -0.16869 D8 2.99837 0.00000 -0.00040 0.00021 -0.00019 2.99818 D9 -3.11644 0.00000 0.00002 0.00010 0.00011 -3.11633 D10 0.00537 0.00000 0.00001 0.00001 0.00001 0.00538 D11 0.00203 0.00000 0.00005 -0.00003 0.00002 0.00205 D12 3.12384 0.00000 0.00004 -0.00012 -0.00008 3.12376 D13 3.10474 0.00000 0.00001 -0.00014 -0.00013 3.10462 D14 -0.03830 0.00000 0.00015 -0.00008 0.00007 -0.03823 D15 -0.00879 0.00000 -0.00002 0.00001 -0.00001 -0.00880 D16 3.13136 0.00000 0.00012 0.00006 0.00018 3.13154 D17 0.00541 0.00000 -0.00005 0.00002 -0.00003 0.00539 D18 -3.13421 0.00000 -0.00006 -0.00003 -0.00009 -3.13430 D19 -3.11235 0.00000 -0.00003 0.00013 0.00010 -3.11226 D20 0.03122 0.00000 -0.00005 0.00008 0.00003 0.03124 D21 0.15932 0.00000 0.00037 -0.00009 0.00029 0.15961 D22 -3.00372 0.00000 0.00036 -0.00018 0.00018 -3.00354 D23 -0.00588 0.00000 0.00003 0.00000 0.00003 -0.00586 D24 -3.11415 0.00000 -0.00008 -0.00003 -0.00010 -3.11426 D25 3.13372 0.00000 0.00004 0.00005 0.00009 3.13381 D26 0.02545 0.00000 -0.00006 0.00002 -0.00004 0.02541 D27 -0.00089 0.00000 -0.00001 -0.00001 -0.00002 -0.00091 D28 -3.11085 0.00000 -0.00022 -0.00014 -0.00036 -3.11121 D29 3.10674 0.00000 0.00010 0.00001 0.00011 3.10685 D30 -0.00322 0.00000 -0.00012 -0.00011 -0.00023 -0.00345 D31 0.00817 0.00000 0.00000 0.00001 0.00001 0.00819 D32 -3.13202 0.00000 -0.00013 -0.00004 -0.00018 -3.13219 D33 3.11999 0.00000 0.00021 0.00013 0.00034 3.12034 D34 -0.02020 0.00000 0.00008 0.00008 0.00015 -0.02004 D35 2.88277 0.00000 0.00114 0.00036 0.00151 2.88428 D36 -0.27224 0.00000 0.00113 0.00028 0.00141 -0.27084 D37 -0.22834 0.00000 0.00093 0.00024 0.00117 -0.22717 D38 2.89983 0.00000 0.00092 0.00016 0.00107 2.90091 D39 3.01279 0.00001 0.00073 0.00062 0.00135 3.01414 D40 -0.15208 0.00001 0.00081 0.00064 0.00145 -0.15064 D41 -0.14238 0.00000 0.00071 0.00054 0.00125 -0.14113 D42 2.97593 0.00000 0.00080 0.00055 0.00135 2.97728 D43 3.12546 0.00000 -0.00011 -0.00008 -0.00019 3.12527 D44 -0.01853 0.00000 -0.00014 -0.00009 -0.00023 -0.01876 D45 0.00776 0.00000 -0.00020 -0.00009 -0.00029 0.00747 D46 -3.13623 0.00000 -0.00022 -0.00011 -0.00033 -3.13656 D47 -0.05363 -0.00001 -0.00084 -0.00149 -0.00233 -0.05596 D48 3.08969 -0.00001 -0.00071 -0.00149 -0.00220 3.08749 D49 3.09036 -0.00001 -0.00081 -0.00147 -0.00229 3.08807 D50 -0.04951 -0.00001 -0.00069 -0.00148 -0.00217 -0.05168 D51 3.14019 0.00000 0.00012 -0.00010 0.00002 3.14021 D52 -0.00771 0.00000 0.00007 -0.00026 -0.00020 -0.00790 D53 -0.00312 0.00000 0.00000 -0.00010 -0.00010 -0.00323 D54 3.13216 0.00000 -0.00005 -0.00026 -0.00032 3.13184 D55 -3.13916 0.00000 -0.00009 0.00014 0.00004 -3.13912 D56 0.00184 0.00000 -0.00011 0.00008 -0.00003 0.00181 D57 0.00408 0.00000 0.00003 0.00014 0.00016 0.00424 D58 -3.13810 0.00000 0.00000 0.00008 0.00009 -3.13801 D59 0.00043 0.00000 -0.00001 0.00001 0.00000 0.00043 D60 3.14005 0.00000 -0.00005 -0.00004 -0.00009 3.13996 D61 -3.13490 0.00000 0.00004 0.00017 0.00022 -3.13468 D62 0.00473 0.00000 0.00000 0.00012 0.00012 0.00485 D63 0.00139 0.00000 0.00000 0.00004 0.00004 0.00144 D64 3.14063 0.00000 -0.00003 -0.00001 -0.00004 3.14058 D65 -3.13823 0.00000 0.00004 0.00010 0.00014 -3.13809 D66 0.00101 0.00000 0.00001 0.00004 0.00005 0.00105 D67 -0.00046 0.00000 0.00002 -0.00001 0.00001 -0.00044 D68 3.14094 0.00000 -0.00003 -0.00002 -0.00004 3.14090 D69 -3.13969 0.00000 0.00005 0.00005 0.00010 -3.13958 D70 0.00171 0.00000 0.00000 0.00004 0.00005 0.00175 D71 -0.00233 0.00000 -0.00004 -0.00008 -0.00012 -0.00244 D72 3.13986 0.00000 -0.00001 -0.00003 -0.00004 3.13981 D73 3.13946 0.00000 0.00001 -0.00007 -0.00006 3.13940 D74 -0.00154 0.00000 0.00003 -0.00002 0.00001 -0.00152 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005236 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-9.701375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003699 -0.009533 0.001278 2 8 0 0.029513 0.052479 1.419491 3 6 0 1.350223 0.022762 1.769967 4 6 0 2.113162 -0.274196 0.645827 5 6 0 3.477239 -0.398581 0.706393 6 6 0 4.068465 -0.218304 1.960382 7 6 0 3.312777 0.079198 3.088080 8 6 0 1.914728 0.210001 2.998344 9 1 0 1.337399 0.449925 3.878747 10 6 0 3.922921 0.313834 4.431428 11 8 0 3.267332 0.826180 5.315321 12 6 0 5.329258 -0.105856 4.662829 13 6 0 5.937870 0.225147 5.803021 14 6 0 7.301697 -0.114096 6.210310 15 6 0 8.147066 -0.917312 5.439647 16 6 0 9.428833 -1.207124 5.869018 17 6 0 9.894103 -0.701354 7.077925 18 6 0 9.066558 0.094943 7.854354 19 6 0 7.781101 0.383406 7.422499 20 1 0 7.132004 1.003732 8.027680 21 1 0 9.420434 0.491702 8.796053 22 1 0 10.897001 -0.930827 7.411207 23 1 0 10.070858 -1.831336 5.262517 24 1 0 7.798535 -1.323913 4.500084 25 1 0 5.359222 0.813886 6.508386 26 1 0 5.829175 -0.693579 3.907718 27 1 0 5.143625 -0.285367 2.031015 28 1 0 4.060163 -0.622848 -0.174204 29 8 0 1.295928 -0.429878 -0.429887 30 1 0 -0.737424 -0.737236 -0.319682 31 1 0 -0.205043 0.983384 -0.406501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419802 0.000000 3 C 2.223158 1.366745 0.000000 4 C 2.221559 2.246522 1.390665 0.000000 5 C 3.565674 3.549476 2.415143 1.371076 0.000000 6 C 4.517079 4.083995 2.735545 2.356775 1.398048 7 C 4.526170 3.683032 2.364788 2.743823 2.434698 8 C 3.561268 2.464067 1.364784 2.410013 2.839869 9 H 4.126091 2.813623 2.151648 3.402636 3.919530 10 C 5.923774 4.929371 3.713068 4.236954 3.818645 11 O 6.291960 5.124410 4.109783 4.934279 4.773501 12 C 7.078200 6.215433 4.921170 5.148584 4.378247 13 C 8.302390 7.358928 6.111709 6.440061 5.693800 14 C 9.582473 8.710015 7.426670 7.609862 6.708242 15 C 9.834346 9.110259 7.781219 7.733196 6.669337 16 C 11.166815 10.475310 9.142143 9.037208 7.920095 17 C 12.181036 11.397205 10.084475 10.104326 9.047885 18 C 11.992378 11.094028 9.826841 10.022417 9.087210 19 C 10.757180 9.809829 8.569561 8.858965 8.015037 20 H 10.782513 9.747740 8.576146 9.017408 8.302111 21 H 12.894736 11.949728 10.710467 10.973104 10.077538 22 H 13.206811 12.448688 11.129864 11.106636 10.014523 23 H 11.504229 10.915412 9.575231 9.330779 8.141674 24 H 9.095401 8.470077 7.130764 6.948429 5.824253 25 H 8.467709 7.408265 6.257041 6.788993 6.218927 26 H 7.047295 6.354837 5.014393 4.962315 3.983354 27 H 5.533060 5.161612 3.814837 3.332053 2.131732 28 H 4.106319 4.386578 3.397114 2.141220 1.079605 29 O 1.425640 2.292743 2.246595 1.359878 2.459722 30 H 1.087121 2.058292 3.050001 3.045071 4.350966 31 H 1.093499 2.062970 2.842299 2.839538 4.087489 6 7 8 9 10 6 C 0.000000 7 C 1.389703 0.000000 8 C 2.428867 1.407020 0.000000 9 H 3.403730 2.159795 1.079806 0.000000 10 C 2.531880 1.493959 2.469282 2.647434 0.000000 11 O 3.603938 2.349606 2.752743 2.435149 1.213904 12 C 2.984202 2.565205 3.811731 4.105925 1.485755 13 C 4.296183 3.779328 4.904295 4.991762 2.439088 14 C 5.341024 5.069238 6.280224 6.428621 3.842353 15 C 5.406375 5.467472 6.787698 7.118800 4.513937 16 C 6.707365 6.840642 8.167668 8.495781 5.890250 17 C 7.769211 7.735760 9.007995 9.207463 6.609808 18 C 7.734207 7.471520 8.645389 8.698929 6.182340 19 C 6.631775 6.232628 7.349664 7.354176 4.882305 20 H 6.905849 6.311966 7.290007 7.148272 4.869005 21 H 8.710573 8.369863 9.488331 9.461348 7.021698 22 H 8.766304 8.788062 10.072541 10.284490 7.685444 23 H 7.038088 7.351869 8.707238 9.131937 6.564266 24 H 4.646061 4.907596 6.263170 6.728956 4.208005 25 H 4.838988 4.052925 4.954756 4.818976 2.574251 26 H 2.667977 2.757037 4.119019 4.635137 2.218774 27 H 1.079562 2.145297 3.406889 4.294430 2.758830 28 H 2.172598 3.419642 3.919387 4.999070 4.701920 29 O 3.666758 4.086922 3.541911 4.397739 5.575535 30 H 5.344582 5.355702 4.352065 4.831258 6.737701 31 H 5.030811 5.040308 4.084669 4.585527 6.394837 11 12 13 14 15 11 O 0.000000 12 C 2.354990 0.000000 13 C 2.780443 1.334170 0.000000 14 C 4.238069 2.507047 1.463214 0.000000 15 C 5.183341 3.033472 2.513523 1.397757 0.000000 16 C 6.511913 4.412958 3.773934 2.415760 1.382489 17 C 7.025257 5.198569 4.258587 2.796104 2.404730 18 C 6.372787 4.918695 3.743476 2.421014 2.775055 19 C 5.001036 3.723801 2.458711 1.395255 2.399478 20 H 4.724840 3.975337 2.642208 2.140367 3.379153 21 H 7.077291 5.846225 4.599734 3.397367 3.856455 22 H 8.105039 6.263698 5.339992 3.877552 3.383692 23 H 7.304324 5.081306 4.647887 3.393446 2.137239 24 H 5.081271 2.758165 2.749419 2.152993 1.081470 25 H 2.408228 2.062257 1.085812 2.173295 3.451279 26 H 3.294549 1.079596 2.109039 2.793932 2.787379 27 H 3.942420 2.644452 3.888377 4.706710 4.586806 28 H 5.732638 5.027401 6.322348 7.178328 6.950166 29 O 6.202542 6.504498 7.799091 8.958862 9.034773 30 H 7.087708 7.875830 9.108964 10.375769 10.589451 31 H 6.694875 7.583735 8.767466 10.066668 10.370527 16 17 18 19 20 16 C 0.000000 17 C 1.390588 0.000000 18 C 2.401704 1.386277 0.000000 19 C 2.767329 2.400044 1.386401 0.000000 20 H 3.850083 3.382092 2.144397 1.082764 0.000000 21 H 3.384320 2.144694 1.081408 2.141446 2.467688 22 H 2.147139 1.081452 2.144552 3.381739 4.277588 23 H 1.081517 2.145648 3.381832 3.848842 4.931592 24 H 2.132016 3.379977 3.856444 3.384634 4.278566 25 H 4.588574 4.815130 4.009096 2.624198 2.342446 26 H 4.131339 5.154989 5.165109 4.162163 4.642448 27 H 5.826055 6.943442 7.031736 6.039175 6.447901 28 H 8.104599 9.307759 9.488780 8.518675 8.908023 29 O 10.316224 11.417949 11.370435 10.216598 10.375234 30 H 11.911070 12.952037 12.791617 11.565574 11.603333 31 H 11.704360 12.682576 12.449644 11.199631 11.178913 21 22 23 24 25 21 H 0.000000 22 H 2.474194 0.000000 23 H 4.278485 2.471902 0.000000 24 H 4.937850 4.269619 2.449946 0.000000 25 H 4.672330 5.875892 5.545169 3.814932 0.000000 26 H 6.180442 6.165515 4.595851 2.150952 3.042496 27 H 8.041187 7.903444 6.091819 3.771396 4.615375 28 H 10.509055 10.216440 8.194317 6.026266 6.957640 29 O 12.327810 12.406221 10.553054 8.209008 8.136150 30 H 13.703613 13.970110 12.213802 9.820231 9.284266 31 H 13.325861 13.712627 12.068743 9.667236 8.877243 26 27 28 29 30 26 H 0.000000 27 H 2.039272 0.000000 28 H 4.449324 2.480075 0.000000 29 O 6.279704 4.569649 2.782734 0.000000 30 H 7.809805 6.349544 4.801156 2.059401 0.000000 31 H 7.605030 6.013274 4.563544 2.061740 1.803192 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 -5.898274 0.094834 -0.017390 2 8 0 -4.992761 -0.940819 -0.368539 3 6 0 -3.742859 -0.434068 -0.147314 4 6 0 -3.843151 0.928587 0.111647 5 6 0 -2.738253 1.706957 0.342272 6 6 0 -1.497663 1.063899 0.298104 7 6 0 -1.389506 -0.297434 0.040528 8 6 0 -2.539310 -1.076491 -0.184696 9 1 0 -2.445214 -2.135152 -0.375389 10 6 0 -0.079711 -1.015845 0.025174 11 8 0 -0.051663 -2.228839 0.062888 12 6 0 1.172797 -0.220615 -0.054205 13 6 0 2.351786 -0.830958 0.077994 14 6 0 3.679028 -0.218776 0.009745 15 6 0 3.877482 1.134606 -0.277831 16 6 0 5.153235 1.664810 -0.328951 17 6 0 6.258801 0.854588 -0.094430 18 6 0 6.078036 -0.490134 0.189842 19 6 0 4.797887 -1.020099 0.239468 20 1 0 4.653823 -2.070406 0.459645 21 1 0 6.932492 -1.127215 0.372806 22 1 0 7.255395 1.272440 -0.136139 23 1 0 5.291062 2.713595 -0.554191 24 1 0 3.028790 1.777053 -0.469040 25 1 0 2.326154 -1.901343 0.258570 26 1 0 1.105893 0.840729 -0.240219 27 1 0 -0.613287 1.648629 0.501636 28 1 0 -2.828521 2.762754 0.548891 29 8 0 -5.149134 1.304899 0.066165 30 1 0 -6.657721 0.193977 -0.788910 31 1 0 -6.342349 -0.120158 0.958477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4801904 0.1258333 0.1166412 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 1232.8823751174 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -842.532345184 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 -0.000040321 0.000016177 0.000033910 2 8 -0.000012559 -0.000001603 -0.000008499 3 6 0.000012146 0.000027836 0.000053710 4 6 0.000025463 0.000001731 -0.000022476 5 6 -0.000049615 -0.000008753 -0.000021939 6 6 -0.000002213 0.000006156 0.000053700 7 6 0.000058065 -0.000013924 -0.000025200 8 6 -0.000054260 0.000001904 -0.000003274 9 1 0.000006278 0.000017988 0.000010501 10 6 -0.000005410 0.000004640 -0.000007764 11 8 -0.000005440 0.000026743 0.000016766 12 6 0.000024787 -0.000004236 -0.000019599 13 6 0.000002636 0.000003049 0.000012252 14 6 0.000005619 0.000005349 0.000000945 15 6 0.000007015 -0.000018085 -0.000011178 16 6 -0.000005249 -0.000008592 -0.000009233 17 6 0.000005826 -0.000004552 -0.000001754 18 6 0.000015396 -0.000007603 -0.000012456 19 6 0.000000422 0.000008612 -0.000016726 20 1 0.000012139 0.000005013 -0.000004162 21 1 0.000014813 0.000001543 -0.000008041 22 1 0.000007423 -0.000012591 -0.000009353 23 1 -0.000001051 -0.000017904 -0.000007311 24 1 -0.000010455 -0.000014837 -0.000001181 25 1 0.000002543 0.000001690 0.000000894 26 1 -0.000010088 -0.000002232 -0.000009093 27 1 0.000002641 -0.000005467 -0.000005025 28 1 -0.000002123 -0.000009787 0.000003701 29 8 0.000011508 -0.000016682 0.000004422 30 1 -0.000013776 0.000010559 0.000009257 31 1 -0.000002156 0.000007855 0.000004209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058065 RMS 0.000017507 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 0.000034581 RMS 0.000007581 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 1 2 3 4 5 6 7 8 9 10 11 DE= -2.01D-07 DEPred=-9.70D-08 R= 2.07D+00 Trust test= 2.07D+00 RLast= 6.09D-03 DXMaxT set to 2.92D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00193 0.00274 0.00991 0.01204 0.01694 Eigenvalues --- 0.01798 0.01949 0.02016 0.02042 0.02045 Eigenvalues --- 0.02078 0.02089 0.02096 0.02115 0.02129 Eigenvalues --- 0.02141 0.02149 0.02152 0.02166 0.02172 Eigenvalues --- 0.02205 0.02239 0.02292 0.02366 0.02784 Eigenvalues --- 0.04886 0.08123 0.09820 0.11688 0.11910 Eigenvalues --- 0.15565 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16021 0.16064 0.16643 Eigenvalues --- 0.21820 0.22002 0.22006 0.22428 0.22482 Eigenvalues --- 0.23198 0.23575 0.24165 0.24667 0.24951 Eigenvalues --- 0.25008 0.25102 0.26621 0.32435 0.33003 Eigenvalues --- 0.34193 0.34575 0.34931 0.35172 0.35258 Eigenvalues --- 0.35296 0.35321 0.35332 0.35399 0.35504 Eigenvalues --- 0.35616 0.35662 0.36229 0.36905 0.39419 Eigenvalues --- 0.39645 0.41345 0.41776 0.41874 0.43213 Eigenvalues --- 0.45163 0.45397 0.46388 0.46555 0.46774 Eigenvalues --- 0.47062 0.48073 0.48259 0.50971 0.54766 Eigenvalues --- 0.59804 0.86515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.04272811D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.85057 -0.84407 -0.11404 0.09791 0.00963 Iteration 1 RMS(Cart)= 0.00124154 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68304 -0.00001 0.00003 -0.00001 0.00002 2.68306 R2 2.69407 0.00003 -0.00010 0.00003 -0.00007 2.69400 R3 2.05436 0.00000 0.00000 -0.00001 0.00000 2.05436 R4 2.06641 0.00000 0.00005 -0.00001 0.00004 2.06646 R5 2.58277 0.00002 0.00000 0.00001 0.00000 2.58278 R6 2.62798 0.00003 0.00005 0.00000 0.00006 2.62803 R7 2.57907 -0.00002 0.00005 -0.00003 0.00002 2.57909 R8 2.59096 -0.00002 0.00003 -0.00003 0.00000 2.59096 R9 2.56980 0.00000 0.00003 0.00000 0.00004 2.56983 R10 2.64193 0.00003 0.00000 0.00003 0.00003 2.64196 R11 2.04016 0.00000 0.00002 -0.00001 0.00002 2.04017 R12 2.62616 -0.00002 0.00004 -0.00003 0.00001 2.62617 R13 2.04008 0.00001 0.00000 -0.00001 -0.00001 2.04007 R14 2.65888 0.00003 0.00001 0.00003 0.00004 2.65892 R15 2.82317 -0.00001 0.00009 -0.00002 0.00008 2.82325 R16 2.04054 0.00000 0.00002 -0.00001 0.00001 2.04055 R17 2.29395 0.00003 -0.00002 0.00000 -0.00002 2.29393 R18 2.80767 0.00001 0.00008 -0.00003 0.00006 2.80773 R19 2.52122 0.00001 0.00002 0.00001 0.00003 2.52124 R20 2.04014 0.00000 -0.00001 -0.00001 -0.00002 2.04012 R21 2.76507 0.00000 0.00005 0.00000 0.00006 2.76513 R22 2.05189 0.00000 0.00001 -0.00001 0.00001 2.05189 R23 2.64138 0.00001 0.00001 0.00000 0.00001 2.64139 R24 2.63665 0.00000 0.00003 -0.00001 0.00002 2.63667 R25 2.61253 0.00000 0.00005 -0.00001 0.00004 2.61256 R26 2.04368 0.00000 0.00002 -0.00001 0.00001 2.04370 R27 2.62783 0.00001 0.00002 -0.00001 0.00001 2.62784 R28 2.04377 0.00000 0.00002 0.00000 0.00001 2.04378 R29 2.61968 0.00000 0.00004 -0.00002 0.00003 2.61971 R30 2.04365 0.00000 0.00002 -0.00001 0.00001 2.04366 R31 2.61992 0.00001 0.00003 -0.00001 0.00002 2.61994 R32 2.04357 0.00000 0.00002 0.00000 0.00001 2.04358 R33 2.04613 0.00000 0.00002 -0.00001 0.00001 2.04614 A1 1.87391 0.00000 -0.00002 -0.00002 -0.00003 1.87388 A2 1.91404 0.00000 -0.00001 0.00002 0.00000 1.91404 A3 1.91379 0.00000 -0.00001 0.00000 -0.00001 1.91378 A4 1.90845 0.00000 0.00004 0.00000 0.00004 1.90849 A5 1.90495 0.00000 0.00006 -0.00003 0.00003 1.90498 A6 1.94720 0.00000 -0.00006 0.00003 -0.00003 1.94717 A7 1.84706 0.00001 -0.00011 0.00002 -0.00010 1.84696 A8 1.90445 -0.00001 -0.00001 -0.00002 -0.00003 1.90442 A9 2.24915 0.00000 0.00006 0.00000 0.00006 2.24921 A10 2.12932 0.00000 -0.00005 0.00002 -0.00004 2.12928 A11 2.12878 0.00000 0.00002 -0.00001 0.00001 2.12879 A12 1.91153 0.00000 -0.00005 0.00001 -0.00004 1.91150 A13 2.24267 0.00000 0.00003 0.00000 0.00003 2.24270 A14 2.03606 0.00000 0.00001 0.00000 0.00002 2.03608 A15 2.11765 0.00001 -0.00005 0.00003 -0.00002 2.11763 A16 2.12947 -0.00001 0.00003 -0.00003 0.00000 2.12948 A17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A18 2.06218 0.00000 -0.00006 -0.00003 -0.00009 2.06209 A19 2.09644 0.00001 0.00007 0.00002 0.00009 2.09653 A20 2.10419 0.00001 -0.00001 -0.00001 -0.00002 2.10417 A21 2.14266 0.00001 0.00013 0.00003 0.00016 2.14282 A22 2.03594 -0.00001 -0.00011 -0.00002 -0.00013 2.03581 A23 2.04388 -0.00001 0.00004 -0.00001 0.00004 2.04391 A24 2.14502 0.00001 -0.00005 0.00004 -0.00001 2.14501 A25 2.09429 0.00000 0.00000 -0.00003 -0.00003 2.09426 A26 2.09492 0.00001 0.00004 -0.00003 0.00001 2.09493 A27 2.07403 -0.00002 -0.00003 0.00004 0.00001 2.07404 A28 2.11416 0.00001 -0.00001 -0.00002 -0.00003 2.11413 A29 2.08841 -0.00001 -0.00001 -0.00001 -0.00002 2.08839 A30 2.07504 -0.00001 0.00015 -0.00001 0.00014 2.07518 A31 2.11949 0.00002 -0.00014 0.00002 -0.00012 2.11937 A32 2.22125 0.00000 -0.00008 -0.00001 -0.00008 2.22117 A33 2.03375 0.00000 0.00013 -0.00003 0.00009 2.03384 A34 2.02818 0.00000 -0.00005 0.00004 -0.00001 2.02817 A35 2.14538 0.00000 -0.00002 0.00000 -0.00002 2.14535 A36 2.07079 0.00000 0.00001 0.00001 0.00001 2.07080 A37 2.06702 0.00000 0.00001 -0.00001 0.00001 2.06703 A38 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A39 2.09456 0.00000 0.00003 -0.00002 0.00001 2.09457 A40 2.08266 0.00001 -0.00002 0.00002 0.00000 2.08266 A41 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A42 2.09117 0.00000 -0.00001 0.00001 -0.00001 2.09116 A43 2.09303 0.00000 0.00002 -0.00001 0.00001 2.09304 A44 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A45 2.09558 0.00000 0.00002 0.00000 0.00001 2.09559 A46 2.09771 0.00000 -0.00001 0.00000 -0.00001 2.09770 A47 2.09272 0.00000 0.00001 0.00000 0.00001 2.09272 A48 2.09801 0.00000 0.00000 -0.00001 -0.00001 2.09800 A49 2.09246 0.00000 0.00000 0.00001 0.00000 2.09246 A50 2.11182 0.00000 -0.00001 0.00000 -0.00001 2.11181 A51 2.07589 0.00000 0.00002 0.00000 0.00001 2.07590 A52 2.09548 0.00000 0.00000 0.00000 0.00000 2.09547 A53 1.84599 0.00000 -0.00007 -0.00001 -0.00008 1.84591 D1 0.26501 0.00000 0.00082 0.00004 0.00086 0.26587 D2 2.33689 0.00000 0.00085 0.00004 0.00090 2.33779 D3 -1.80255 0.00001 0.00077 0.00009 0.00086 -1.80169 D4 -0.26186 0.00000 -0.00082 -0.00005 -0.00086 -0.26273 D5 -2.33734 -0.00001 -0.00081 -0.00006 -0.00087 -2.33821 D6 1.81140 0.00000 -0.00081 -0.00008 -0.00088 1.81051 D7 -0.16869 0.00000 -0.00051 -0.00002 -0.00053 -0.16923 D8 2.99818 0.00000 -0.00035 -0.00002 -0.00036 2.99782 D9 -3.11633 0.00000 0.00018 -0.00003 0.00015 -3.11617 D10 0.00538 0.00000 0.00002 -0.00002 0.00000 0.00538 D11 0.00205 0.00000 0.00003 -0.00003 0.00000 0.00205 D12 3.12376 0.00000 -0.00014 -0.00002 -0.00015 3.12360 D13 3.10462 0.00000 -0.00018 0.00006 -0.00012 3.10450 D14 -0.03823 0.00000 -0.00008 -0.00001 -0.00009 -0.03832 D15 -0.00880 0.00000 0.00001 0.00006 0.00007 -0.00873 D16 3.13154 0.00000 0.00011 -0.00001 0.00010 3.13164 D17 0.00539 0.00000 -0.00005 -0.00002 -0.00007 0.00532 D18 -3.13430 0.00000 -0.00007 0.00001 -0.00006 -3.13436 D19 -3.11226 0.00000 0.00015 -0.00003 0.00012 -3.11214 D20 0.03124 0.00000 0.00012 0.00000 0.00012 0.03136 D21 0.15961 0.00000 0.00049 0.00004 0.00053 0.16014 D22 -3.00354 0.00000 0.00032 0.00005 0.00037 -3.00317 D23 -0.00586 0.00000 0.00003 0.00003 0.00007 -0.00579 D24 -3.11426 0.00000 -0.00002 0.00005 0.00003 -3.11423 D25 3.13381 0.00000 0.00006 0.00000 0.00006 3.13387 D26 0.02541 0.00000 0.00001 0.00002 0.00002 0.02544 D27 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D28 -3.11121 0.00000 -0.00025 0.00003 -0.00023 -3.11144 D29 3.10685 0.00000 0.00005 -0.00002 0.00003 3.10688 D30 -0.00345 0.00000 -0.00020 0.00001 -0.00019 -0.00365 D31 0.00819 0.00000 -0.00002 -0.00005 -0.00007 0.00812 D32 -3.13219 0.00000 -0.00012 0.00002 -0.00010 -3.13229 D33 3.12034 0.00000 0.00022 -0.00007 0.00015 3.12049 D34 -0.02004 0.00000 0.00012 0.00000 0.00012 -0.01992 D35 2.88428 0.00000 0.00091 -0.00008 0.00083 2.88511 D36 -0.27084 0.00000 0.00080 -0.00005 0.00075 -0.27008 D37 -0.22717 0.00000 0.00066 -0.00005 0.00061 -0.22656 D38 2.90091 0.00000 0.00056 -0.00002 0.00053 2.90144 D39 3.01414 0.00000 0.00108 0.00023 0.00131 3.01545 D40 -0.15064 0.00000 0.00116 0.00035 0.00151 -0.14913 D41 -0.14113 0.00000 0.00097 0.00027 0.00124 -0.13989 D42 2.97728 0.00000 0.00105 0.00038 0.00143 2.97871 D43 3.12527 0.00000 -0.00011 0.00013 0.00002 3.12530 D44 -0.01876 0.00000 -0.00015 -0.00013 -0.00028 -0.01904 D45 0.00747 0.00000 -0.00020 0.00002 -0.00018 0.00729 D46 -3.13656 0.00000 -0.00024 -0.00025 -0.00049 -3.13705 D47 -0.05596 -0.00001 -0.00169 -0.00154 -0.00323 -0.05919 D48 3.08749 -0.00001 -0.00162 -0.00157 -0.00319 3.08430 D49 3.08807 -0.00001 -0.00165 -0.00128 -0.00293 3.08514 D50 -0.05168 -0.00001 -0.00158 -0.00131 -0.00288 -0.05456 D51 3.14021 0.00000 -0.00001 -0.00014 -0.00014 3.14007 D52 -0.00790 0.00000 -0.00015 -0.00029 -0.00045 -0.00835 D53 -0.00323 0.00000 -0.00008 -0.00011 -0.00019 -0.00341 D54 3.13184 0.00000 -0.00022 -0.00027 -0.00049 3.13135 D55 -3.13912 0.00000 0.00005 0.00015 0.00021 -3.13891 D56 0.00181 0.00000 -0.00001 0.00012 0.00011 0.00193 D57 0.00424 0.00000 0.00012 0.00013 0.00025 0.00448 D58 -3.13801 0.00000 0.00006 0.00010 0.00015 -3.13786 D59 0.00043 0.00000 0.00000 0.00001 0.00002 0.00045 D60 3.13996 0.00000 -0.00006 -0.00003 -0.00009 3.13987 D61 -3.13468 0.00000 0.00015 0.00017 0.00032 -3.13436 D62 0.00485 0.00000 0.00009 0.00013 0.00021 0.00506 D63 0.00144 0.00000 0.00003 0.00007 0.00009 0.00153 D64 3.14058 0.00000 -0.00004 0.00001 -0.00003 3.14055 D65 -3.13809 0.00000 0.00009 0.00011 0.00020 -3.13789 D66 0.00105 0.00000 0.00003 0.00005 0.00008 0.00113 D67 -0.00044 0.00000 0.00001 -0.00005 -0.00004 -0.00048 D68 3.14090 0.00000 -0.00002 -0.00004 -0.00006 3.14083 D69 -3.13958 0.00000 0.00008 0.00001 0.00009 -3.13949 D70 0.00175 0.00000 0.00004 0.00002 0.00006 0.00182 D71 -0.00244 0.00000 -0.00009 -0.00005 -0.00014 -0.00258 D72 3.13981 0.00000 -0.00002 -0.00002 -0.00004 3.13977 D73 3.13940 0.00000 -0.00005 -0.00006 -0.00011 3.13929 D74 -0.00152 0.00000 0.00001 -0.00003 -0.00002 -0.00154 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005397 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-7.701889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003728 -0.009095 0.001242 2 8 0 0.029446 0.051990 1.419509 3 6 0 1.350185 0.022597 1.769905 4 6 0 2.113126 -0.273982 0.645630 5 6 0 3.477228 -0.398169 0.706085 6 6 0 4.068534 -0.218018 1.960071 7 6 0 3.312880 0.079099 3.087900 8 6 0 1.914774 0.209624 2.998287 9 1 0 1.337466 0.449163 3.878818 10 6 0 3.922874 0.313358 4.431427 11 8 0 3.266903 0.824596 5.315667 12 6 0 5.329549 -0.105441 4.662584 13 6 0 5.937404 0.224031 5.803640 14 6 0 7.301448 -0.114710 6.210728 15 6 0 8.146495 -0.918765 5.440578 16 6 0 9.428538 -1.207928 5.869622 17 6 0 9.894387 -0.700671 7.077689 18 6 0 9.067108 0.096369 7.853667 19 6 0 7.781358 0.384121 7.422182 20 1 0 7.132466 1.004990 8.027039 21 1 0 9.421422 0.494234 8.794743 22 1 0 10.897479 -0.929651 7.410746 23 1 0 10.070277 -1.832873 5.263563 24 1 0 7.797413 -1.326769 4.501819 25 1 0 5.358090 0.811146 6.509817 26 1 0 5.830484 -0.691131 3.906583 27 1 0 5.143714 -0.284921 2.030504 28 1 0 4.060116 -0.622191 -0.174607 29 8 0 1.295792 -0.429719 -0.430024 30 1 0 -0.737707 -0.736242 -0.320257 31 1 0 -0.204556 0.984199 -0.405910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419815 0.000000 3 C 2.223088 1.366746 0.000000 4 C 2.221477 2.246524 1.390695 0.000000 5 C 3.565583 3.549481 2.415174 1.371076 0.000000 6 C 4.517002 4.084036 2.735595 2.356801 1.398062 7 C 4.526115 3.683097 2.364841 2.743858 2.434714 8 C 3.561209 2.464112 1.364793 2.410023 2.839870 9 H 4.126070 2.813692 2.151658 3.402659 3.919538 10 C 5.923700 4.929376 3.713081 4.237029 3.818775 11 O 6.291777 5.124265 4.109676 4.934300 4.773639 12 C 7.078259 6.215578 4.921313 5.148757 4.378432 13 C 8.302450 7.358952 6.111806 6.440356 5.694266 14 C 9.582567 8.710085 7.426795 7.610149 6.708659 15 C 9.834557 9.110315 7.781377 7.733615 6.669969 16 C 11.167011 10.475393 9.142301 9.037567 7.920601 17 C 12.181113 11.397306 10.084596 10.104528 9.048137 18 C 11.992354 11.094129 9.826927 10.022516 9.087313 19 C 10.757160 9.809920 8.569651 8.859097 8.015202 20 H 10.782425 9.747849 8.576223 9.017469 8.302168 21 H 12.894648 11.949849 10.710540 10.973121 10.077510 22 H 13.206891 12.448803 11.129990 11.106825 10.014743 23 H 11.504503 10.915482 9.575406 9.331221 8.142313 24 H 9.095767 8.470119 7.130980 6.949077 5.825280 25 H 8.467793 7.408239 6.257146 6.789402 6.219597 26 H 7.047549 6.355298 5.014766 4.962517 3.983318 27 H 5.532941 5.161644 3.814884 3.332035 2.131686 28 H 4.106226 4.386574 3.397146 2.141216 1.079613 29 O 1.425602 2.292694 2.246605 1.359897 2.459757 30 H 1.087120 2.058305 3.050230 3.045303 4.351246 31 H 1.093522 2.062989 2.841843 2.839086 4.086931 6 7 8 9 10 6 C 0.000000 7 C 1.389708 0.000000 8 C 2.428879 1.407042 0.000000 9 H 3.403740 2.159805 1.079814 0.000000 10 C 2.532030 1.494000 2.469234 2.647292 0.000000 11 O 3.604119 2.349644 2.752580 2.434792 1.213896 12 C 2.984360 2.565276 3.811803 4.105922 1.485786 13 C 4.296639 3.779468 4.904260 4.991498 2.439115 14 C 5.341394 5.069348 6.280225 6.428440 3.842384 15 C 5.406915 5.467601 6.787665 7.118510 4.513921 16 C 6.707768 6.840738 8.167661 8.495570 5.890251 17 C 7.769397 7.735807 9.008018 9.207377 6.609836 18 C 7.734277 7.471544 8.645428 8.698922 6.182391 19 C 6.631914 6.232683 7.349701 7.354141 4.882368 20 H 6.905905 6.312021 7.290080 7.148336 4.869113 21 H 8.710537 8.369868 9.488397 9.461432 7.021771 22 H 8.766457 8.788101 10.072573 10.284429 7.685475 23 H 7.038588 7.351976 8.707209 9.131658 6.564245 24 H 4.646971 4.907817 6.263110 6.728519 4.207971 25 H 4.839660 4.053183 4.954704 4.818568 2.574362 26 H 2.667810 2.757141 4.119363 4.635542 2.218881 27 H 1.079559 2.145355 3.406939 4.294492 2.759133 28 H 2.172621 3.419667 3.919396 4.999087 4.702089 29 O 3.666807 4.086970 3.541922 4.397759 5.575610 30 H 5.344942 5.356077 4.352361 4.831538 6.738039 31 H 5.030159 5.039670 4.084126 4.585083 6.394180 11 12 13 14 15 11 O 0.000000 12 C 2.354994 0.000000 13 C 2.780355 1.334185 0.000000 14 C 4.238040 2.507034 1.463243 0.000000 15 C 5.183177 3.033472 2.513539 1.397762 0.000000 16 C 6.511818 4.412951 3.773974 2.415780 1.382509 17 C 7.025291 5.198537 4.258637 2.796124 2.404751 18 C 6.372922 4.918647 3.743521 2.421024 2.775072 19 C 5.001172 3.723764 2.458754 1.395266 2.399498 20 H 4.725109 3.975315 2.642267 2.140390 3.379182 21 H 7.077515 5.846176 4.599792 3.397387 3.856479 22 H 8.105087 6.263670 5.340048 3.877578 3.383725 23 H 7.304160 5.081308 4.647921 3.393467 2.137256 24 H 5.080968 2.758231 2.749427 2.153007 1.081478 25 H 2.408160 2.062333 1.085815 2.173317 3.451241 26 H 3.294677 1.079586 2.108976 2.793757 2.787268 27 H 3.942809 2.644729 3.889156 4.707341 4.587706 28 H 5.732843 5.027615 6.322954 7.178877 6.951025 29 O 6.202544 6.504691 7.799392 8.959170 9.035223 30 H 7.087789 7.876433 9.109410 10.376323 10.590069 31 H 6.694247 7.583091 8.766986 10.066161 10.370282 16 17 18 19 20 16 C 0.000000 17 C 1.390594 0.000000 18 C 2.401719 1.386292 0.000000 19 C 2.767357 2.400072 1.386411 0.000000 20 H 3.850118 3.382123 2.144409 1.082770 0.000000 21 H 3.384338 2.144707 1.081416 2.141462 2.467704 22 H 2.147158 1.081458 2.144564 3.381766 4.277614 23 H 1.081523 2.145664 3.381858 3.848876 4.931633 24 H 2.132037 3.380002 3.856466 3.384660 4.278602 25 H 4.588580 4.815191 4.009196 2.624307 2.342638 26 H 4.131174 5.154737 5.164820 4.161912 4.642213 27 H 5.826705 6.943761 7.031901 6.039451 6.448057 28 H 8.105292 9.308098 9.488914 8.518891 8.908090 29 O 10.316624 11.418188 11.370561 10.216753 10.375311 30 H 11.911743 12.952695 12.792211 11.566116 11.603830 31 H 11.704027 12.681944 12.448800 11.198836 11.177968 21 22 23 24 25 21 H 0.000000 22 H 2.474195 0.000000 23 H 4.278513 2.471937 0.000000 24 H 4.937880 4.269657 2.449960 0.000000 25 H 4.672472 5.875958 5.545150 3.814844 0.000000 26 H 6.180132 6.165265 4.595738 2.151081 3.042502 27 H 8.041194 7.903701 6.092605 3.772924 4.616445 28 H 10.509009 10.216734 8.195211 6.027668 6.958500 29 O 12.327850 12.406450 10.553547 8.209680 8.136547 30 H 13.704204 13.970804 12.214505 9.820865 9.284560 31 H 13.324847 13.711970 12.068596 9.667362 8.876951 26 27 28 29 30 26 H 0.000000 27 H 2.038708 0.000000 28 H 4.449165 2.480011 0.000000 29 O 6.279963 4.569647 2.782763 0.000000 30 H 7.810848 6.349872 4.801387 2.059398 0.000000 31 H 7.604343 6.012552 4.563049 2.061744 1.803193 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 -5.898267 0.094622 -0.016862 2 8 0 -4.992760 -0.940806 -0.368745 3 6 0 -3.742899 -0.434060 -0.147269 4 6 0 -3.843298 0.928584 0.111873 5 6 0 -2.738463 1.707015 0.342599 6 6 0 -1.497803 1.064061 0.298437 7 6 0 -1.389513 -0.297235 0.040687 8 6 0 -2.539270 -1.076348 -0.184726 9 1 0 -2.445056 -2.134966 -0.375642 10 6 0 -0.079706 -1.015701 0.025004 11 8 0 -0.051697 -2.228719 0.061683 12 6 0 1.172882 -0.220453 -0.053517 13 6 0 2.351868 -0.831214 0.076916 14 6 0 3.679132 -0.218958 0.009150 15 6 0 3.877664 1.134159 -0.279638 16 6 0 5.153407 1.664505 -0.330075 17 6 0 6.258868 0.854680 -0.093663 18 6 0 6.078022 -0.489816 0.191698 19 6 0 4.797899 -1.019941 0.240567 20 1 0 4.653789 -2.070079 0.461552 21 1 0 6.932407 -1.126598 0.376076 22 1 0 7.255455 1.272614 -0.134867 23 1 0 5.291295 2.713064 -0.556353 24 1 0 3.029077 1.776228 -0.472617 25 1 0 2.326278 -1.901896 0.255749 26 1 0 1.106150 0.841281 -0.237295 27 1 0 -0.613546 1.648923 0.502090 28 1 0 -2.828837 2.762795 0.549299 29 8 0 -5.149324 1.304796 0.066238 30 1 0 -6.658309 0.193632 -0.787811 31 1 0 -6.341601 -0.120569 0.959324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4801956 0.1258277 0.1166388 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 1232.8712963132 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000001 -0.000001 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) = -842.532345423 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 -0.000062537 0.000023306 0.000039687 2 8 -0.000014141 0.000004647 -0.000015329 3 6 0.000037398 0.000018896 0.000046559 4 6 0.000015020 -0.000002552 -0.000008985 5 6 -0.000051946 -0.000004279 -0.000020964 6 6 -0.000005720 0.000008849 0.000046784 7 6 0.000040572 -0.000009175 -0.000010801 8 6 -0.000057437 0.000001882 -0.000011722 9 1 0.000010104 0.000016107 0.000006403 10 6 0.000023563 -0.000010103 -0.000028585 11 8 -0.000009082 0.000026944 0.000015693 12 6 0.000013473 0.000008614 0.000001683 13 6 0.000019322 0.000003780 0.000004806 14 6 -0.000003205 0.000004220 -0.000001599 15 6 0.000018438 -0.000017471 -0.000005541 16 6 -0.000014699 -0.000005529 -0.000011229 17 6 -0.000001788 -0.000001333 0.000000948 18 6 0.000012817 -0.000009115 -0.000018381 19 6 0.000008532 0.000004187 -0.000014991 20 1 0.000013987 0.000001773 -0.000007457 21 1 0.000013903 -0.000000673 -0.000011929 22 1 0.000003448 -0.000011395 -0.000011910 23 1 -0.000003130 -0.000014751 -0.000004236 24 1 -0.000012275 -0.000011561 0.000002220 25 1 -0.000000428 -0.000000643 -0.000005574 26 1 -0.000016003 -0.000007853 -0.000011550 27 1 0.000000877 -0.000005806 0.000000452 28 1 -0.000003226 -0.000008801 0.000009702 29 8 0.000028180 -0.000012800 0.000003783 30 1 -0.000006087 0.000008766 0.000013973 31 1 0.000002069 0.000001869 0.000008091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062537 RMS 0.000018114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038932 RMS 0.000008343 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.38D-07 DEPred=-7.70D-08 R= 3.09D+00 Trust test= 3.09D+00 RLast= 7.35D-03 DXMaxT set to 2.92D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00247 0.00945 0.01127 0.01698 Eigenvalues --- 0.01796 0.01951 0.02013 0.02031 0.02051 Eigenvalues --- 0.02063 0.02087 0.02098 0.02114 0.02130 Eigenvalues --- 0.02141 0.02150 0.02154 0.02166 0.02172 Eigenvalues --- 0.02207 0.02239 0.02261 0.02352 0.02784 Eigenvalues --- 0.04886 0.08151 0.09878 0.11638 0.11910 Eigenvalues --- 0.15340 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16017 0.16065 0.16720 Eigenvalues --- 0.21748 0.21992 0.22004 0.22419 0.22490 Eigenvalues --- 0.23214 0.23559 0.23873 0.24701 0.24974 Eigenvalues --- 0.25049 0.25303 0.26865 0.32427 0.33108 Eigenvalues --- 0.34206 0.34617 0.34932 0.35175 0.35269 Eigenvalues --- 0.35296 0.35320 0.35332 0.35390 0.35498 Eigenvalues --- 0.35604 0.35676 0.36233 0.36940 0.39361 Eigenvalues --- 0.40171 0.41328 0.41653 0.41858 0.43242 Eigenvalues --- 0.43807 0.45175 0.45907 0.46404 0.46828 Eigenvalues --- 0.46849 0.48126 0.48450 0.50442 0.54495 Eigenvalues --- 0.69824 0.85493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.02105501D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.82630 -2.69990 0.53082 0.45827 -0.11549 Iteration 1 RMS(Cart)= 0.00240930 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000303 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 2.68306 -0.00002 -0.00004 -0.00002 -0.00006 2.68300 R2 2.69400 0.00004 0.00003 0.00003 0.00007 2.69407 R3 2.05436 0.00000 -0.00002 0.00000 -0.00001 2.05434 R4 2.06646 -0.00001 0.00003 -0.00001 0.00001 2.06647 R5 2.58278 0.00002 0.00003 0.00001 0.00004 2.58282 R6 2.62803 0.00001 0.00010 -0.00001 0.00009 2.62812 R7 2.57909 -0.00003 -0.00006 0.00000 -0.00006 2.57903 R8 2.59096 -0.00002 -0.00006 0.00001 -0.00006 2.59090 R9 2.56983 -0.00001 0.00001 -0.00002 0.00000 2.56983 R10 2.64196 0.00002 0.00010 -0.00001 0.00008 2.64204 R11 2.04017 0.00000 0.00001 0.00000 0.00001 2.04018 R12 2.62617 -0.00003 -0.00007 0.00000 -0.00007 2.62610 R13 2.04007 0.00001 0.00000 0.00001 0.00001 2.04008 R14 2.65892 0.00002 0.00011 0.00000 0.00011 2.65903 R15 2.82325 -0.00002 0.00001 -0.00001 0.00000 2.82325 R16 2.04055 0.00000 0.00000 0.00000 0.00000 2.04055 R17 2.29393 0.00003 0.00001 0.00001 0.00002 2.29395 R18 2.80773 -0.00001 0.00002 -0.00001 0.00001 2.80774 R19 2.52124 0.00000 0.00003 -0.00001 0.00001 2.52126 R20 2.04012 0.00000 -0.00002 0.00002 0.00000 2.04012 R21 2.76513 -0.00002 0.00002 -0.00004 -0.00001 2.76512 R22 2.05189 0.00000 0.00001 0.00000 0.00000 2.05190 R23 2.64139 0.00000 0.00002 -0.00001 0.00001 2.64139 R24 2.63667 -0.00001 0.00000 0.00001 0.00000 2.63667 R25 2.61256 -0.00002 0.00000 -0.00001 -0.00001 2.61256 R26 2.04370 0.00000 0.00001 0.00001 0.00002 2.04371 R27 2.62784 0.00000 0.00001 0.00001 0.00003 2.62787 R28 2.04378 0.00000 0.00001 -0.00001 0.00000 2.04379 R29 2.61971 -0.00001 0.00000 0.00000 0.00000 2.61971 R30 2.04366 0.00000 0.00001 0.00000 0.00000 2.04366 R31 2.61994 0.00000 0.00002 -0.00001 0.00001 2.61995 R32 2.04358 0.00000 0.00001 0.00000 0.00001 2.04359 R33 2.04614 0.00000 0.00001 0.00000 0.00000 2.04614 A1 1.87388 -0.00001 -0.00003 -0.00002 -0.00005 1.87383 A2 1.91404 0.00000 0.00002 0.00002 0.00003 1.91407 A3 1.91378 0.00000 0.00004 -0.00002 0.00002 1.91380 A4 1.90849 0.00000 -0.00002 0.00002 0.00000 1.90850 A5 1.90498 0.00000 -0.00002 0.00000 -0.00003 1.90496 A6 1.94717 0.00000 0.00002 0.00000 0.00002 1.94719 A7 1.84696 0.00001 -0.00007 0.00005 -0.00002 1.84694 A8 1.90442 0.00000 -0.00006 0.00001 -0.00005 1.90437 A9 2.24921 -0.00001 0.00003 -0.00001 0.00002 2.24923 A10 2.12928 0.00001 0.00002 0.00000 0.00002 2.12930 A11 2.12879 0.00000 -0.00002 0.00000 -0.00001 2.12877 A12 1.91150 0.00000 -0.00001 -0.00001 -0.00003 1.91147 A13 2.24270 0.00000 0.00003 0.00001 0.00004 2.24273 A14 2.03608 0.00000 0.00002 -0.00001 0.00001 2.03609 A15 2.11763 0.00001 0.00005 0.00001 0.00007 2.11769 A16 2.12948 -0.00001 -0.00007 -0.00001 -0.00007 2.12940 A17 2.12409 0.00000 -0.00001 0.00000 -0.00001 2.12409 A18 2.06209 0.00000 -0.00009 0.00002 -0.00007 2.06202 A19 2.09653 0.00000 0.00010 -0.00002 0.00008 2.09660 A20 2.10417 0.00001 0.00001 0.00000 0.00001 2.10418 A21 2.14282 -0.00001 0.00012 -0.00006 0.00006 2.14288 A22 2.03581 0.00000 -0.00013 0.00006 -0.00007 2.03573 A23 2.04391 -0.00001 -0.00002 0.00000 -0.00002 2.04389 A24 2.14501 0.00001 0.00008 0.00000 0.00008 2.14509 A25 2.09426 0.00000 -0.00006 0.00001 -0.00006 2.09421 A26 2.09493 0.00000 0.00000 0.00002 0.00002 2.09495 A27 2.07404 -0.00001 0.00000 -0.00005 -0.00005 2.07399 A28 2.11413 0.00001 0.00000 0.00003 0.00004 2.11417 A29 2.08839 -0.00001 -0.00006 0.00006 0.00000 2.08839 A30 2.07518 -0.00002 0.00000 -0.00003 -0.00003 2.07516 A31 2.11937 0.00002 0.00006 -0.00003 0.00003 2.11940 A32 2.22117 0.00000 -0.00005 -0.00007 -0.00012 2.22105 A33 2.03384 -0.00001 0.00001 0.00002 0.00003 2.03387 A34 2.02817 0.00001 0.00005 0.00005 0.00009 2.02827 A35 2.14535 -0.00001 -0.00003 -0.00007 -0.00010 2.14525 A36 2.07080 0.00000 0.00002 0.00005 0.00006 2.07087 A37 2.06703 0.00000 0.00001 0.00002 0.00004 2.06707 A38 2.10594 0.00000 -0.00001 -0.00001 -0.00002 2.10592 A39 2.09457 -0.00001 -0.00004 -0.00004 -0.00008 2.09449 A40 2.08266 0.00001 0.00004 0.00005 0.00009 2.08275 A41 2.09898 0.00000 0.00000 -0.00001 -0.00001 2.09897 A42 2.09116 0.00000 0.00000 0.00001 0.00001 2.09118 A43 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A44 2.08989 0.00000 0.00000 0.00001 0.00001 2.08990 A45 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09559 A46 2.09770 0.00000 0.00000 -0.00001 -0.00001 2.09770 A47 2.09272 0.00000 0.00001 0.00000 0.00000 2.09273 A48 2.09800 0.00000 -0.00001 -0.00001 -0.00002 2.09798 A49 2.09246 0.00000 0.00000 0.00001 0.00002 2.09248 A50 2.11181 0.00000 -0.00002 -0.00002 -0.00003 2.11178 A51 2.07590 0.00000 0.00002 0.00000 0.00002 2.07593 A52 2.09547 0.00000 -0.00001 0.00001 0.00001 2.09548 A53 1.84591 0.00000 -0.00011 0.00007 -0.00004 1.84586 D1 0.26587 0.00000 0.00091 -0.00031 0.00060 0.26647 D2 2.33779 0.00000 0.00088 -0.00029 0.00059 2.33838 D3 -1.80169 0.00001 0.00094 -0.00029 0.00065 -1.80104 D4 -0.26273 0.00000 -0.00090 0.00032 -0.00058 -0.26331 D5 -2.33821 0.00000 -0.00089 0.00030 -0.00059 -2.33880 D6 1.81051 0.00000 -0.00089 0.00029 -0.00060 1.80991 D7 -0.16923 0.00000 -0.00057 0.00017 -0.00040 -0.16962 D8 2.99782 0.00000 -0.00036 0.00013 -0.00023 2.99759 D9 -3.11617 0.00000 0.00015 -0.00003 0.00012 -3.11605 D10 0.00538 0.00000 0.00001 0.00002 0.00003 0.00541 D11 0.00205 0.00000 -0.00005 0.00002 -0.00003 0.00202 D12 3.12360 0.00000 -0.00019 0.00007 -0.00012 3.12348 D13 3.10450 0.00000 -0.00017 0.00000 -0.00017 3.10433 D14 -0.03832 0.00000 -0.00021 0.00004 -0.00017 -0.03848 D15 -0.00873 0.00000 0.00007 -0.00006 0.00002 -0.00871 D16 3.13164 0.00000 0.00003 -0.00001 0.00002 3.13166 D17 0.00532 0.00000 -0.00002 0.00004 0.00002 0.00534 D18 -3.13436 0.00000 -0.00001 0.00000 -0.00001 -3.13437 D19 -3.11214 0.00000 0.00015 -0.00003 0.00013 -3.11201 D20 0.03136 0.00000 0.00016 -0.00006 0.00010 0.03147 D21 0.16014 0.00000 0.00055 -0.00021 0.00034 0.16048 D22 -3.00317 0.00000 0.00039 -0.00016 0.00024 -3.00294 D23 -0.00579 0.00000 0.00005 -0.00005 0.00000 -0.00579 D24 -3.11423 0.00000 0.00008 -0.00005 0.00003 -3.11420 D25 3.13387 0.00000 0.00005 -0.00002 0.00003 3.13391 D26 0.02544 0.00000 0.00008 -0.00002 0.00006 0.02549 D27 -0.00091 0.00000 -0.00002 0.00001 -0.00002 -0.00093 D28 -3.11144 0.00000 -0.00007 -0.00002 -0.00008 -3.11152 D29 3.10688 0.00000 -0.00006 0.00001 -0.00004 3.10683 D30 -0.00365 0.00000 -0.00010 -0.00001 -0.00011 -0.00376 D31 0.00812 0.00000 -0.00004 0.00004 0.00000 0.00812 D32 -3.13229 0.00000 0.00000 0.00000 0.00000 -3.13228 D33 3.12049 0.00000 0.00000 0.00007 0.00007 3.12056 D34 -0.01992 0.00000 0.00005 0.00002 0.00007 -0.01985 D35 2.88511 -0.00001 -0.00027 0.00008 -0.00019 2.88492 D36 -0.27008 -0.00001 -0.00032 0.00005 -0.00027 -0.27035 D37 -0.22656 -0.00001 -0.00032 0.00006 -0.00026 -0.22681 D38 2.90144 0.00000 -0.00036 0.00002 -0.00034 2.90110 D39 3.01545 0.00000 0.00094 0.00001 0.00095 3.01640 D40 -0.14913 0.00000 0.00107 0.00004 0.00111 -0.14802 D41 -0.13989 0.00000 0.00090 -0.00003 0.00087 -0.13903 D42 2.97871 0.00000 0.00102 0.00001 0.00103 2.97974 D43 3.12530 0.00000 0.00011 -0.00010 0.00001 3.12530 D44 -0.01904 0.00000 -0.00034 0.00003 -0.00031 -0.01935 D45 0.00729 0.00000 -0.00001 -0.00014 -0.00016 0.00713 D46 -3.13705 0.00000 -0.00046 -0.00001 -0.00047 -3.13752 D47 -0.05919 -0.00001 -0.00347 -0.00103 -0.00451 -0.06370 D48 3.08430 -0.00001 -0.00351 -0.00105 -0.00456 3.07974 D49 3.08514 -0.00001 -0.00302 -0.00117 -0.00419 3.08095 D50 -0.05456 -0.00001 -0.00306 -0.00118 -0.00425 -0.05880 D51 3.14007 0.00000 -0.00027 -0.00012 -0.00039 3.13968 D52 -0.00835 0.00000 -0.00064 -0.00021 -0.00085 -0.00920 D53 -0.00341 0.00000 -0.00024 -0.00011 -0.00034 -0.00376 D54 3.13135 0.00000 -0.00061 -0.00019 -0.00080 3.13056 D55 -3.13891 0.00000 0.00032 0.00015 0.00047 -3.13844 D56 0.00193 0.00000 0.00025 0.00008 0.00032 0.00225 D57 0.00448 0.00000 0.00029 0.00013 0.00042 0.00491 D58 -3.13786 0.00000 0.00021 0.00006 0.00028 -3.13758 D59 0.00045 0.00000 0.00003 0.00004 0.00006 0.00052 D60 3.13987 0.00000 -0.00008 -0.00001 -0.00008 3.13979 D61 -3.13436 0.00000 0.00039 0.00012 0.00051 -3.13384 D62 0.00506 0.00000 0.00029 0.00008 0.00037 0.00543 D63 0.00153 0.00000 0.00014 0.00001 0.00015 0.00168 D64 3.14055 0.00000 0.00000 0.00000 -0.00001 3.14054 D65 -3.13789 0.00000 0.00024 0.00005 0.00030 -3.13759 D66 0.00113 0.00000 0.00010 0.00004 0.00014 0.00127 D67 -0.00048 0.00000 -0.00009 0.00001 -0.00007 -0.00055 D68 3.14083 0.00000 -0.00007 -0.00001 -0.00009 3.14075 D69 -3.13949 0.00000 0.00006 0.00003 0.00008 -3.13941 D70 0.00182 0.00000 0.00007 0.00000 0.00007 0.00188 D71 -0.00258 0.00000 -0.00013 -0.00009 -0.00022 -0.00280 D72 3.13977 0.00000 -0.00005 -0.00002 -0.00007 3.13970 D73 3.13929 0.00000 -0.00014 -0.00006 -0.00020 3.13909 D74 -0.00154 0.00000 -0.00006 0.00001 -0.00005 -0.00159 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010950 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-3.450683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003966 -0.009280 0.001148 2 8 0 0.029534 0.050095 1.419458 3 6 0 1.350319 0.021907 1.769865 4 6 0 2.113594 -0.272865 0.645285 5 6 0 3.477793 -0.395694 0.705652 6 6 0 4.068918 -0.216098 1.959853 7 6 0 3.312958 0.079172 3.087916 8 6 0 1.914665 0.208357 2.998410 9 1 0 1.337157 0.446479 3.879193 10 6 0 3.922596 0.312718 4.431730 11 8 0 3.266111 0.822631 5.316365 12 6 0 5.329558 -0.105270 4.662645 13 6 0 5.936724 0.222697 5.804509 14 6 0 7.300938 -0.115660 6.211320 15 6 0 8.144933 -0.921920 5.442316 16 6 0 9.427366 -1.210295 5.870712 17 6 0 9.894623 -0.700085 7.077006 18 6 0 9.068304 0.098961 7.851942 19 6 0 7.782119 0.385854 7.421163 20 1 0 7.133951 1.008235 8.025245 21 1 0 9.423717 0.499043 8.791671 22 1 0 10.898018 -0.928459 7.409570 23 1 0 10.068274 -1.837031 5.265619 24 1 0 7.794496 -1.332563 4.505204 25 1 0 5.356770 0.808300 6.511418 26 1 0 5.831297 -0.689047 3.905697 27 1 0 5.144178 -0.281943 2.030156 28 1 0 4.060987 -0.618315 -0.175197 29 8 0 1.296388 -0.428564 -0.430469 30 1 0 -0.736957 -0.736505 -0.321324 31 1 0 -0.204873 0.984385 -0.404836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419782 0.000000 3 C 2.223060 1.366767 0.000000 4 C 2.221468 2.246541 1.390740 0.000000 5 C 3.565545 3.549469 2.415178 1.371047 0.000000 6 C 4.516983 4.084055 2.735603 2.356821 1.398107 7 C 4.526079 3.683134 2.364845 2.743875 2.434718 8 C 3.561140 2.464113 1.364761 2.410051 2.839892 9 H 4.126057 2.813769 2.151674 3.402715 3.919559 10 C 5.923631 4.929370 3.713046 4.237047 3.818817 11 O 6.291677 5.124269 4.109633 4.934308 4.773658 12 C 7.078184 6.215517 4.921249 5.148756 4.378490 13 C 8.302435 7.358896 6.111774 6.440458 5.694479 14 C 9.582450 8.709922 7.426663 7.610125 6.708744 15 C 9.834356 9.109769 7.781033 7.733681 6.670465 16 C 11.166678 10.474803 9.141879 9.037429 7.920786 17 C 12.180725 11.396955 10.084252 10.104156 9.047791 18 C 11.992035 11.094080 9.826744 10.022084 9.086692 19 C 10.756971 9.809984 8.569579 8.858816 8.014746 20 H 10.782308 9.748190 8.576306 9.017151 8.301504 21 H 12.894316 11.949969 10.710423 10.972572 10.076620 22 H 13.206437 12.448412 11.129601 11.106370 10.014295 23 H 11.504156 10.914691 9.574898 9.331186 8.142800 24 H 9.095601 8.469251 7.130504 6.949431 5.826513 25 H 8.467855 7.408264 6.257187 6.789597 6.219895 26 H 7.047366 6.355168 5.014618 4.962339 3.983131 27 H 5.532901 5.161664 3.814897 3.332025 2.131687 28 H 4.106269 4.386605 3.397186 2.141231 1.079616 29 O 1.425639 2.292653 2.246620 1.359895 2.459751 30 H 1.087112 2.058293 3.050407 3.045478 4.351431 31 H 1.093529 2.062981 2.841533 2.838788 4.086542 6 7 8 9 10 6 C 0.000000 7 C 1.389672 0.000000 8 C 2.428903 1.407098 0.000000 9 H 3.403733 2.159821 1.079813 0.000000 10 C 2.532042 1.494001 2.469228 2.647204 0.000000 11 O 3.604114 2.349662 2.752572 2.434711 1.213904 12 C 2.984390 2.565241 3.811762 4.105787 1.485791 13 C 4.296815 3.779500 4.904218 4.991286 2.439126 14 C 5.341444 5.069280 6.280105 6.428181 3.842348 15 C 5.407368 5.467482 6.787226 7.117702 4.513728 16 C 6.707922 6.840516 8.167213 8.494853 5.890053 17 C 7.769063 7.735527 9.007771 9.207108 6.609716 18 C 7.733682 7.471301 8.645420 8.699089 6.182382 19 C 6.631450 6.232535 7.349781 7.354371 4.882415 20 H 6.905245 6.311922 7.290393 7.148996 4.869280 21 H 8.709709 8.369616 9.488531 9.461905 7.021832 22 H 8.766042 8.787784 10.072304 10.284166 7.685347 23 H 7.039019 7.351769 8.706617 9.130662 6.564003 24 H 4.648144 4.907737 6.262370 6.727118 4.207607 25 H 4.839908 4.053290 4.954720 4.818383 2.574404 26 H 2.667578 2.756983 4.119285 4.635452 2.218869 27 H 1.079565 2.145373 3.407002 4.294525 2.759247 28 H 2.172620 3.419641 3.919422 4.999112 4.702101 29 O 3.666838 4.086977 3.541913 4.397789 5.575612 30 H 5.345187 5.356311 4.352528 4.831743 6.738237 31 H 5.029731 5.039232 4.083717 4.584768 6.393709 11 12 13 14 15 11 O 0.000000 12 C 2.355030 0.000000 13 C 2.780356 1.334191 0.000000 14 C 4.238062 2.506959 1.463237 0.000000 15 C 5.182878 3.033338 2.513467 1.397766 0.000000 16 C 6.511617 4.412770 3.773915 2.415768 1.382505 17 C 7.025360 5.198342 4.258607 2.796098 2.404753 18 C 6.373249 4.918491 3.743540 2.421009 2.775088 19 C 5.001528 3.723666 2.458796 1.395268 2.399530 20 H 4.725745 3.975275 2.642365 2.140409 3.379217 21 H 7.078034 5.846040 4.599850 3.397390 3.856501 22 H 8.105173 6.263464 5.340020 3.877554 3.383727 23 H 7.303821 5.081141 4.647858 3.393466 2.137262 24 H 5.080268 2.758071 2.749244 2.152971 1.081486 25 H 2.408156 2.062357 1.085817 2.173373 3.451158 26 H 3.294744 1.079586 2.108999 2.793656 2.787174 27 H 3.942891 2.644915 3.889541 4.707590 4.588784 28 H 5.732836 5.027644 6.323177 7.178966 6.951780 29 O 6.202532 6.504674 7.799475 8.959123 9.035240 30 H 7.087947 7.876611 9.109551 10.376351 10.589707 31 H 6.693731 7.582653 8.766718 10.065824 10.370267 16 17 18 19 20 16 C 0.000000 17 C 1.390607 0.000000 18 C 2.401739 1.386291 0.000000 19 C 2.767386 2.400078 1.386416 0.000000 20 H 3.850148 3.382132 2.144419 1.082772 0.000000 21 H 3.384354 2.144699 1.081422 2.141482 2.467734 22 H 2.147168 1.081460 2.144560 3.381771 4.277621 23 H 1.081525 2.145676 3.381873 3.848907 4.931665 24 H 2.132094 3.380048 3.856488 3.384661 4.278591 25 H 4.588571 4.815311 4.009445 2.624579 2.343079 26 H 4.130944 5.154410 5.164496 4.161685 4.642020 27 H 5.827299 6.943505 7.031149 6.038845 6.447081 28 H 8.105645 9.307655 9.488028 8.518209 8.907078 29 O 10.316433 11.417773 11.370105 10.216463 10.375001 30 H 11.911308 12.952494 12.792319 11.566351 11.604333 31 H 11.703809 12.681293 12.447898 11.198060 11.176993 21 22 23 24 25 21 H 0.000000 22 H 2.474172 0.000000 23 H 4.278520 2.471943 0.000000 24 H 4.937908 4.269718 2.450058 0.000000 25 H 4.672820 5.876090 5.545093 3.814538 0.000000 26 H 6.179788 6.164909 4.595566 2.151203 3.042533 27 H 8.040055 7.903338 6.093705 3.775428 4.616875 28 H 10.507715 10.216157 8.196050 6.029544 6.958815 29 O 12.327278 12.405942 10.553444 8.209963 8.136727 30 H 13.704472 13.970548 12.213849 9.820202 9.284735 31 H 13.323702 13.711240 12.068636 9.667815 8.876793 26 27 28 29 30 26 H 0.000000 27 H 2.038509 0.000000 28 H 4.448898 2.479926 0.000000 29 O 6.279776 4.569645 2.782836 0.000000 30 H 7.811013 6.350105 4.801624 2.059425 0.000000 31 H 7.603710 6.012080 4.562778 2.061763 1.803206 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 -5.898141 0.094741 -0.016957 2 8 0 -4.992650 -0.940215 -0.370131 3 6 0 -3.742794 -0.433836 -0.147665 4 6 0 -3.843204 0.928582 0.112898 5 6 0 -2.738406 1.706691 0.344710 6 6 0 -1.497723 1.063709 0.300149 7 6 0 -1.389443 -0.297279 0.040969 8 6 0 -2.539223 -1.076140 -0.185543 9 1 0 -2.444945 -2.134551 -0.377565 10 6 0 -0.079700 -1.015852 0.024700 11 8 0 -0.051787 -2.228914 0.060279 12 6 0 1.172923 -0.220585 -0.053145 13 6 0 2.351926 -0.831665 0.075698 14 6 0 3.679130 -0.219258 0.008254 15 6 0 3.877596 1.133219 -0.283582 16 6 0 5.153207 1.663954 -0.333136 17 6 0 6.258590 0.855140 -0.092849 18 6 0 6.077809 -0.488764 0.195319 19 6 0 4.797821 -1.019319 0.243211 20 1 0 4.653766 -2.069017 0.466320 21 1 0 6.932157 -1.124748 0.382631 22 1 0 7.255081 1.273372 -0.133376 23 1 0 5.291083 2.711983 -0.561878 24 1 0 3.029044 1.774292 -0.480040 25 1 0 2.326354 -1.902589 0.253082 26 1 0 1.106159 0.841478 -0.234999 27 1 0 -0.613529 1.648372 0.504675 28 1 0 -2.828700 2.762267 0.552502 29 8 0 -5.149199 1.304885 0.067219 30 1 0 -6.658376 0.194527 -0.787605 31 1 0 -6.341203 -0.121467 0.959135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4799531 0.1258294 0.1166473 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 1232.8738908770 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 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) = -842.532345778 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 -0.000037584 0.000017050 0.000028587 2 8 -0.000011229 0.000011512 -0.000001744 3 6 0.000028680 0.000006280 0.000015906 4 6 -0.000013459 0.000000085 0.000009141 5 6 -0.000022330 -0.000003488 -0.000001108 6 6 -0.000006733 0.000001666 0.000007810 7 6 -0.000001621 0.000004106 0.000008917 8 6 -0.000016981 0.000002756 -0.000001031 9 1 0.000005979 0.000014617 0.000003164 10 6 0.000027948 -0.000007023 -0.000024057 11 8 0.000000720 0.000015833 0.000004482 12 6 -0.000002941 0.000012955 0.000010609 13 6 0.000014710 -0.000003493 -0.000000609 14 6 -0.000000658 0.000002286 -0.000004661 15 6 0.000016227 -0.000012111 -0.000002445 16 6 -0.000009998 -0.000007778 -0.000008103 17 6 -0.000002340 -0.000002408 -0.000004740 18 6 0.000007499 -0.000007874 -0.000016500 19 6 0.000015630 0.000001205 -0.000011260 20 1 0.000014267 0.000001753 -0.000010420 21 1 0.000013630 -0.000002794 -0.000014329 22 1 0.000001883 -0.000011076 -0.000012349 23 1 -0.000004396 -0.000013508 -0.000002574 24 1 -0.000007231 -0.000008237 0.000003436 25 1 0.000003900 0.000004924 -0.000009120 26 1 -0.000012202 -0.000007181 -0.000006467 27 1 -0.000003157 -0.000005978 0.000004810 28 1 -0.000008936 -0.000008661 0.000008815 29 8 0.000013732 -0.000005126 0.000000654 30 1 -0.000004592 0.000008163 0.000016615 31 1 0.000001582 0.000001548 0.000008568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037584 RMS 0.000011245 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 0.000020244 RMS 0.000005317 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.55D-07 DEPred=-3.45D-08 R= 1.03D+01 Trust test= 1.03D+01 RLast= 9.33D-03 DXMaxT set to 2.92D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00246 0.00745 0.01047 0.01684 Eigenvalues --- 0.01789 0.01947 0.01992 0.02018 0.02053 Eigenvalues --- 0.02063 0.02086 0.02098 0.02111 0.02129 Eigenvalues --- 0.02141 0.02149 0.02157 0.02166 0.02170 Eigenvalues --- 0.02205 0.02238 0.02267 0.02380 0.02789 Eigenvalues --- 0.04885 0.08178 0.09949 0.11553 0.11911 Eigenvalues --- 0.15039 0.15931 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16015 0.16040 0.16297 Eigenvalues --- 0.21798 0.21996 0.22004 0.22417 0.22537 Eigenvalues --- 0.23488 0.23529 0.23982 0.24718 0.24992 Eigenvalues --- 0.25062 0.25638 0.27495 0.32380 0.33105 Eigenvalues --- 0.34197 0.34602 0.34933 0.35174 0.35262 Eigenvalues --- 0.35296 0.35320 0.35333 0.35408 0.35505 Eigenvalues --- 0.35615 0.35704 0.36501 0.36951 0.38172 Eigenvalues --- 0.39824 0.41360 0.41717 0.41871 0.42778 Eigenvalues --- 0.43449 0.45173 0.45754 0.46415 0.46779 Eigenvalues --- 0.46907 0.48152 0.48552 0.50541 0.54048 Eigenvalues --- 0.65951 0.85251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.40060968D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64484 -0.75879 -0.32036 0.54499 -0.11068 Iteration 1 RMS(Cart)= 0.00162050 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68300 -0.00001 -0.00006 0.00000 -0.00006 2.68294 R2 2.69407 0.00002 0.00010 -0.00001 0.00009 2.69415 R3 2.05434 -0.00001 -0.00001 -0.00001 -0.00002 2.05433 R4 2.06647 -0.00001 -0.00001 0.00000 -0.00001 2.06646 R5 2.58282 0.00001 0.00004 -0.00001 0.00003 2.58284 R6 2.62812 -0.00001 0.00003 -0.00001 0.00002 2.62814 R7 2.57903 -0.00002 -0.00005 0.00000 -0.00005 2.57897 R8 2.59090 -0.00001 -0.00004 0.00001 -0.00003 2.59087 R9 2.56983 -0.00001 -0.00001 -0.00001 -0.00002 2.56981 R10 2.64204 0.00000 0.00005 -0.00003 0.00003 2.64207 R11 2.04018 0.00000 -0.00001 0.00000 -0.00001 2.04017 R12 2.62610 -0.00001 -0.00006 0.00002 -0.00004 2.62606 R13 2.04008 0.00000 0.00001 0.00000 0.00001 2.04009 R14 2.65903 0.00000 0.00006 -0.00004 0.00002 2.65905 R15 2.82325 -0.00002 -0.00004 -0.00002 -0.00006 2.82319 R16 2.04055 0.00000 -0.00001 0.00000 -0.00001 2.04054 R17 2.29395 0.00001 0.00002 0.00000 0.00002 2.29397 R18 2.80774 -0.00002 -0.00003 -0.00003 -0.00005 2.80768 R19 2.52126 -0.00001 0.00000 -0.00001 -0.00001 2.52125 R20 2.04012 0.00000 0.00001 0.00000 0.00001 2.04013 R21 2.76512 -0.00001 -0.00003 0.00000 -0.00003 2.76509 R22 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R23 2.64139 0.00000 0.00000 0.00000 0.00000 2.64140 R24 2.63667 -0.00001 -0.00001 0.00000 -0.00001 2.63666 R25 2.61256 -0.00001 -0.00003 0.00000 -0.00003 2.61253 R26 2.04371 0.00000 0.00000 -0.00001 0.00000 2.04371 R27 2.62787 -0.00001 0.00001 -0.00001 0.00000 2.62787 R28 2.04379 0.00000 0.00000 0.00000 -0.00001 2.04378 R29 2.61971 -0.00001 -0.00002 -0.00001 -0.00002 2.61968 R30 2.04366 0.00000 0.00000 0.00000 -0.00001 2.04366 R31 2.61995 -0.00001 0.00000 -0.00001 -0.00001 2.61993 R32 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R33 2.04614 0.00000 -0.00001 0.00000 -0.00001 2.04614 A1 1.87383 0.00000 -0.00004 0.00005 0.00000 1.87383 A2 1.91407 0.00000 0.00005 -0.00004 0.00001 1.91408 A3 1.91380 0.00000 0.00000 0.00003 0.00003 1.91383 A4 1.90850 0.00000 0.00001 -0.00004 -0.00004 1.90846 A5 1.90496 0.00000 -0.00006 0.00000 -0.00006 1.90490 A6 1.94719 0.00000 0.00004 0.00000 0.00004 1.94724 A7 1.84694 0.00000 0.00005 -0.00004 0.00001 1.84695 A8 1.90437 0.00000 -0.00003 0.00001 -0.00002 1.90435 A9 2.24923 -0.00001 -0.00001 -0.00002 -0.00003 2.24919 A10 2.12930 0.00001 0.00004 0.00001 0.00005 2.12936 A11 2.12877 0.00000 -0.00002 -0.00001 -0.00002 2.12875 A12 1.91147 0.00001 0.00000 0.00003 0.00002 1.91149 A13 2.24273 0.00000 0.00002 -0.00002 0.00000 2.24274 A14 2.03609 0.00000 0.00000 0.00000 0.00000 2.03608 A15 2.11769 0.00001 0.00006 -0.00001 0.00006 2.11775 A16 2.12940 0.00000 -0.00006 0.00001 -0.00005 2.12935 A17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A18 2.06202 0.00001 0.00000 0.00002 0.00001 2.06203 A19 2.09660 0.00000 0.00001 -0.00002 -0.00002 2.09659 A20 2.10418 0.00000 0.00002 0.00000 0.00002 2.10420 A21 2.14288 -0.00001 -0.00004 -0.00001 -0.00005 2.14283 A22 2.03573 0.00001 0.00002 0.00000 0.00002 2.03576 A23 2.04389 -0.00001 -0.00004 -0.00001 -0.00004 2.04385 A24 2.14509 0.00001 0.00007 -0.00002 0.00005 2.14514 A25 2.09421 0.00000 -0.00003 0.00003 -0.00001 2.09420 A26 2.09495 0.00000 0.00000 0.00000 0.00000 2.09494 A27 2.07399 0.00000 -0.00004 0.00002 -0.00002 2.07397 A28 2.11417 0.00000 0.00004 -0.00001 0.00002 2.11419 A29 2.08839 0.00000 0.00001 -0.00001 0.00000 2.08839 A30 2.07516 -0.00001 -0.00010 0.00001 -0.00010 2.07506 A31 2.11940 0.00001 0.00009 0.00001 0.00010 2.11950 A32 2.22105 0.00000 -0.00003 0.00002 -0.00001 2.22103 A33 2.03387 -0.00001 -0.00005 -0.00001 -0.00006 2.03381 A34 2.02827 0.00001 0.00007 0.00000 0.00007 2.02834 A35 2.14525 0.00000 -0.00005 0.00001 -0.00004 2.14522 A36 2.07087 0.00000 0.00003 -0.00001 0.00002 2.07089 A37 2.06707 0.00000 0.00002 0.00000 0.00001 2.06708 A38 2.10592 0.00000 -0.00001 0.00000 -0.00001 2.10591 A39 2.09449 0.00000 -0.00006 -0.00001 -0.00007 2.09443 A40 2.08275 0.00000 0.00007 0.00001 0.00007 2.08282 A41 2.09897 0.00000 0.00000 0.00000 -0.00001 2.09896 A42 2.09118 0.00000 0.00001 0.00001 0.00002 2.09120 A43 2.09304 0.00000 -0.00001 0.00000 -0.00001 2.09302 A44 2.08990 0.00000 0.00001 0.00000 0.00001 2.08991 A45 2.09559 0.00000 -0.00001 0.00000 -0.00001 2.09557 A46 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A47 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A48 2.09798 0.00000 -0.00001 -0.00001 -0.00002 2.09795 A49 2.09248 0.00000 0.00001 0.00001 0.00002 2.09250 A50 2.11178 0.00000 -0.00001 0.00000 -0.00001 2.11176 A51 2.07593 0.00000 0.00001 -0.00001 0.00000 2.07593 A52 2.09548 0.00000 0.00001 0.00001 0.00001 2.09549 A53 1.84586 -0.00001 0.00001 -0.00005 -0.00003 1.84583 D1 0.26647 0.00000 0.00005 0.00001 0.00006 0.26653 D2 2.33838 0.00000 0.00006 -0.00004 0.00002 2.33840 D3 -1.80104 0.00000 0.00014 -0.00004 0.00010 -1.80094 D4 -0.26331 0.00000 -0.00004 -0.00001 -0.00005 -0.26336 D5 -2.33880 0.00000 -0.00008 0.00003 -0.00005 -2.33884 D6 1.80991 0.00000 -0.00009 0.00005 -0.00004 1.80987 D7 -0.16962 0.00000 -0.00004 0.00000 -0.00004 -0.16966 D8 2.99759 0.00000 -0.00002 -0.00003 -0.00005 2.99754 D9 -3.11605 0.00000 0.00000 -0.00002 -0.00003 -3.11608 D10 0.00541 0.00000 0.00001 -0.00001 0.00000 0.00541 D11 0.00202 0.00000 -0.00002 0.00000 -0.00002 0.00200 D12 3.12348 0.00000 -0.00001 0.00002 0.00001 3.12349 D13 3.10433 0.00000 0.00000 0.00004 0.00004 3.10437 D14 -0.03848 0.00000 -0.00009 0.00002 -0.00007 -0.03856 D15 -0.00871 0.00000 0.00002 0.00001 0.00003 -0.00868 D16 3.13166 0.00000 -0.00006 -0.00002 -0.00008 3.13158 D17 0.00534 0.00000 0.00001 -0.00001 0.00000 0.00534 D18 -3.13437 0.00000 0.00004 0.00000 0.00004 -3.13433 D19 -3.11201 0.00000 0.00000 -0.00003 -0.00003 -3.11204 D20 0.03147 0.00000 0.00002 -0.00002 0.00001 0.03147 D21 0.16048 0.00000 0.00002 0.00001 0.00003 0.16051 D22 -3.00294 0.00000 0.00003 0.00003 0.00006 -3.00288 D23 -0.00579 0.00000 0.00000 0.00001 0.00001 -0.00578 D24 -3.11420 0.00000 0.00006 0.00001 0.00007 -3.11413 D25 3.13391 0.00000 -0.00003 0.00000 -0.00003 3.13388 D26 0.02549 0.00000 0.00004 -0.00001 0.00003 0.02552 D27 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D28 -3.11152 0.00000 0.00010 0.00002 0.00012 -3.11141 D29 3.10683 0.00000 -0.00006 0.00001 -0.00006 3.10678 D30 -0.00376 0.00000 0.00003 0.00002 0.00006 -0.00370 D31 0.00812 0.00000 -0.00001 -0.00001 -0.00002 0.00810 D32 -3.13228 0.00000 0.00007 0.00001 0.00008 -3.13220 D33 3.12056 0.00000 -0.00010 -0.00003 -0.00013 3.12043 D34 -0.01985 0.00000 -0.00002 -0.00001 -0.00002 -0.01987 D35 2.88492 0.00000 -0.00060 0.00001 -0.00059 2.88432 D36 -0.27035 0.00000 -0.00060 0.00002 -0.00058 -0.27094 D37 -0.22681 0.00000 -0.00051 0.00003 -0.00048 -0.22730 D38 2.90110 0.00000 -0.00051 0.00004 -0.00047 2.90063 D39 3.01640 0.00000 -0.00001 -0.00018 -0.00018 3.01622 D40 -0.14802 0.00000 0.00008 -0.00013 -0.00005 -0.14807 D41 -0.13903 0.00000 0.00000 -0.00017 -0.00018 -0.13920 D42 2.97974 0.00000 0.00008 -0.00012 -0.00004 2.97970 D43 3.12530 0.00000 0.00010 0.00010 0.00019 3.12550 D44 -0.01935 0.00000 -0.00008 -0.00007 -0.00015 -0.01950 D45 0.00713 0.00000 0.00001 0.00005 0.00006 0.00719 D46 -3.13752 0.00000 -0.00016 -0.00013 -0.00029 -3.13781 D47 -0.06370 0.00000 -0.00175 -0.00045 -0.00220 -0.06589 D48 3.07974 -0.00001 -0.00183 -0.00045 -0.00228 3.07746 D49 3.08095 0.00000 -0.00158 -0.00027 -0.00185 3.07909 D50 -0.05880 0.00000 -0.00165 -0.00028 -0.00193 -0.06074 D51 3.13968 0.00000 -0.00024 -0.00001 -0.00025 3.13942 D52 -0.00920 0.00000 -0.00041 -0.00007 -0.00048 -0.00968 D53 -0.00376 0.00000 -0.00016 -0.00001 -0.00017 -0.00393 D54 3.13056 0.00000 -0.00034 -0.00006 -0.00040 3.13016 D55 -3.13844 0.00000 0.00026 0.00001 0.00027 -3.13818 D56 0.00225 0.00000 0.00020 0.00002 0.00022 0.00247 D57 0.00491 0.00000 0.00019 0.00001 0.00019 0.00510 D58 -3.13758 0.00000 0.00012 0.00002 0.00014 -3.13744 D59 0.00052 0.00000 0.00004 -0.00001 0.00003 0.00054 D60 3.13979 0.00000 -0.00001 -0.00002 -0.00004 3.13975 D61 -3.13384 0.00000 0.00021 0.00004 0.00026 -3.13359 D62 0.00543 0.00000 0.00016 0.00003 0.00019 0.00562 D63 0.00168 0.00000 0.00007 0.00003 0.00010 0.00178 D64 3.14054 0.00000 0.00001 0.00000 0.00001 3.14056 D65 -3.13759 0.00000 0.00012 0.00004 0.00016 -3.13743 D66 0.00127 0.00000 0.00007 0.00001 0.00008 0.00135 D67 -0.00055 0.00000 -0.00004 -0.00004 -0.00008 -0.00063 D68 3.14075 0.00000 -0.00004 -0.00002 -0.00006 3.14069 D69 -3.13941 0.00000 0.00001 0.00000 0.00001 -3.13940 D70 0.00188 0.00000 0.00002 0.00001 0.00003 0.00191 D71 -0.00280 0.00000 -0.00008 0.00002 -0.00007 -0.00287 D72 3.13970 0.00000 -0.00002 0.00000 -0.00002 3.13968 D73 3.13909 0.00000 -0.00009 0.00000 -0.00009 3.13900 D74 -0.00159 0.00000 -0.00003 -0.00001 -0.00004 -0.00164 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007214 0.001800 NO RMS Displacement 0.001621 0.001200 NO Predicted change in Energy=-2.119231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004233 -0.009108 0.001003 2 8 0 0.029638 0.049071 1.419334 3 6 0 1.350421 0.021425 1.769850 4 6 0 2.113972 -0.271954 0.645082 5 6 0 3.478227 -0.393945 0.705481 6 6 0 4.069116 -0.214966 1.959897 7 6 0 3.312864 0.078897 3.088105 8 6 0 1.914481 0.207239 2.998592 9 1 0 1.336766 0.444351 3.879506 10 6 0 3.922280 0.311894 4.432081 11 8 0 3.265571 0.821230 5.316896 12 6 0 5.329279 -0.105906 4.662919 13 6 0 5.936323 0.221791 5.804922 14 6 0 7.300643 -0.116264 6.211576 15 6 0 8.143993 -0.923999 5.443410 16 6 0 9.426664 -1.211798 5.871431 17 6 0 9.894796 -0.699548 7.076524 18 6 0 9.069080 0.100847 7.850685 19 6 0 7.782639 0.387146 7.420301 20 1 0 7.134920 1.010568 8.023784 21 1 0 9.425192 0.502458 8.789496 22 1 0 10.898389 -0.927471 7.408792 23 1 0 10.067074 -1.839712 5.267040 24 1 0 7.792715 -1.336381 4.507380 25 1 0 5.356222 0.807174 6.511894 26 1 0 5.831121 -0.689228 3.905683 27 1 0 5.144421 -0.280104 2.030261 28 1 0 4.061702 -0.615446 -0.175459 29 8 0 1.296977 -0.427289 -0.430872 30 1 0 -0.736205 -0.736506 -0.322163 31 1 0 -0.205095 0.984772 -0.404186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419752 0.000000 3 C 2.223056 1.366782 0.000000 4 C 2.221469 2.246546 1.390750 0.000000 5 C 3.565532 3.549453 2.415155 1.371029 0.000000 6 C 4.516959 4.084031 2.735563 2.356815 1.398122 7 C 4.526035 3.683105 2.364801 2.743867 2.434712 8 C 3.561095 2.464083 1.364734 2.410069 2.839909 9 H 4.126022 2.813765 2.151674 3.402740 3.919570 10 C 5.923562 4.929339 3.712991 4.237006 3.818762 11 O 6.291623 5.124303 4.109626 4.934277 4.773576 12 C 7.078062 6.215389 4.921115 5.148669 4.378434 13 C 8.302318 7.358814 6.111665 6.440350 5.694355 14 C 9.582291 8.709789 7.426509 7.609971 6.708581 15 C 9.834252 9.109489 7.780841 7.733710 6.670705 16 C 11.166494 10.474495 9.141636 9.037339 7.920848 17 C 12.180433 11.396735 10.083994 10.103837 9.047428 18 C 11.991708 11.093984 9.826524 10.021639 9.086056 19 C 10.756700 9.809940 8.569409 8.858431 8.014167 20 H 10.781997 9.748244 8.576160 9.016653 8.300701 21 H 12.893944 11.949949 10.710217 10.972016 10.075775 22 H 13.206111 12.448172 11.129320 11.106010 10.013882 23 H 11.504044 10.914323 9.574664 9.331248 8.143155 24 H 9.095578 8.468817 7.130277 6.949710 5.827300 25 H 8.467692 7.408197 6.257062 6.789418 6.219646 26 H 7.047107 6.354858 5.014328 4.962140 3.983039 27 H 5.532889 5.161646 3.814861 3.332028 2.131714 28 H 4.106317 4.386627 3.397187 2.141245 1.079612 29 O 1.425685 2.292669 2.246637 1.359884 2.459727 30 H 1.087103 2.058266 3.050407 3.045468 4.351417 31 H 1.093522 2.062974 2.841496 2.838730 4.086450 6 7 8 9 10 6 C 0.000000 7 C 1.389649 0.000000 8 C 2.428909 1.407110 0.000000 9 H 3.403723 2.159823 1.079808 0.000000 10 C 2.531962 1.493969 2.469230 2.647218 0.000000 11 O 3.604002 2.349639 2.752628 2.434834 1.213915 12 C 2.984331 2.565175 3.811678 4.105689 1.485762 13 C 4.296677 3.779425 4.904173 4.991261 2.439095 14 C 5.341281 5.069175 6.280021 6.428115 3.842299 15 C 5.407606 5.467455 6.787020 7.117339 4.513654 16 C 6.707987 6.840420 8.166992 8.494530 5.889958 17 C 7.768734 7.735327 9.007620 9.207025 6.609618 18 C 7.733095 7.471056 8.645370 8.699250 6.182310 19 C 6.630897 6.232321 7.349772 7.354575 4.882366 20 H 6.904478 6.311660 7.290465 7.149422 4.869244 21 H 8.708941 8.369337 9.488545 9.462241 7.021782 22 H 8.765676 8.787565 10.072141 10.284084 7.685241 23 H 7.039352 7.351745 8.706355 9.130195 6.563920 24 H 4.648916 4.907791 6.262015 6.726403 4.207463 25 H 4.839637 4.053150 4.954674 4.818416 2.574319 26 H 2.667521 2.756822 4.119045 4.635182 2.218787 27 H 1.079571 2.145347 3.407004 4.294505 2.759135 28 H 2.172599 3.419609 3.919435 4.999119 4.702002 29 O 3.666826 4.086958 3.541915 4.397805 5.575564 30 H 5.345177 5.356283 4.352494 4.831734 6.738208 31 H 5.029626 5.039121 4.083633 4.584692 6.393548 11 12 13 14 15 11 O 0.000000 12 C 2.355028 0.000000 13 C 2.780362 1.334188 0.000000 14 C 4.238060 2.506934 1.463221 0.000000 15 C 5.182743 3.033324 2.513430 1.397768 0.000000 16 C 6.511511 4.412715 3.773868 2.415752 1.382489 17 C 7.025360 5.198254 4.258561 2.796066 2.404736 18 C 6.373363 4.918405 3.743520 2.420989 2.775081 19 C 5.001664 3.723604 2.458795 1.395262 2.399537 20 H 4.725987 3.975206 2.642376 2.140400 3.379218 21 H 7.078241 5.845959 4.599854 3.397381 3.856494 22 H 8.105177 6.263367 5.339972 3.877520 3.383702 23 H 7.303666 5.081116 4.647818 3.393458 2.137259 24 H 5.079924 2.758038 2.749128 2.152929 1.081483 25 H 2.408119 2.062316 1.085818 2.173408 3.451128 26 H 3.294701 1.079591 2.109060 2.793730 2.787310 27 H 3.942713 2.644883 3.889354 4.707391 4.589293 28 H 5.732699 5.027553 6.322985 7.178729 6.952121 29 O 6.202499 6.504572 7.799356 8.958954 9.035238 30 H 7.088000 7.876471 9.109453 10.376192 10.589376 31 H 6.693508 7.582508 8.766537 10.065619 10.370392 16 17 18 19 20 16 C 0.000000 17 C 1.390610 0.000000 18 C 2.401739 1.386278 0.000000 19 C 2.767388 2.400062 1.386409 0.000000 20 H 3.850146 3.382117 2.144419 1.082768 0.000000 21 H 3.384343 2.144673 1.081421 2.141488 2.467759 22 H 2.147160 1.081457 2.144546 3.381752 4.277606 23 H 1.081522 2.145666 3.381861 3.848905 4.931659 24 H 2.132123 3.380060 3.856478 3.384635 4.278547 25 H 4.588566 4.815358 4.009561 2.624714 2.343277 26 H 4.131001 5.154396 5.164460 4.161675 4.641978 27 H 5.827542 6.943109 7.030321 6.038042 6.445948 28 H 8.105759 9.307165 9.487144 8.517402 8.905964 29 O 10.316311 11.417425 11.369639 10.216067 10.374498 30 H 11.910937 12.952224 12.792194 11.566289 11.604383 31 H 11.703805 12.680920 12.447270 11.197483 11.176187 21 22 23 24 25 21 H 0.000000 22 H 2.474136 0.000000 23 H 4.278489 2.471916 0.000000 24 H 4.937897 4.269732 2.450129 0.000000 25 H 4.672990 5.876141 5.545069 3.814368 0.000000 26 H 6.179732 6.164879 4.595672 2.151440 3.042546 27 H 8.038947 7.902900 6.094393 3.776943 4.616500 28 H 10.506529 10.215601 8.196591 6.030687 6.958472 29 O 12.326698 12.405548 10.553470 8.210200 8.136545 30 H 13.704428 13.970251 12.213397 9.819715 9.284662 31 H 13.322868 13.710822 12.068883 9.668308 8.876482 26 27 28 29 30 26 H 0.000000 27 H 2.038663 0.000000 28 H 4.448821 2.479907 0.000000 29 O 6.279552 4.569645 2.782866 0.000000 30 H 7.810678 6.350115 4.801676 2.059433 0.000000 31 H 7.603495 6.011968 4.562737 2.061758 1.803220 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 -5.898036 0.094891 -0.016759 2 8 0 -4.992616 -0.939794 -0.370791 3 6 0 -3.742714 -0.433646 -0.147962 4 6 0 -3.843073 0.928584 0.113651 5 6 0 -2.738240 1.706434 0.346063 6 6 0 -1.497587 1.063397 0.301005 7 6 0 -1.389399 -0.297374 0.040769 8 6 0 -2.539223 -1.076011 -0.186363 9 1 0 -2.444991 -2.134287 -0.379128 10 6 0 -0.079712 -1.015975 0.024106 11 8 0 -0.051842 -2.229058 0.059360 12 6 0 1.172889 -0.220724 -0.053710 13 6 0 2.351889 -0.831830 0.074998 14 6 0 3.679069 -0.219383 0.007775 15 6 0 3.877598 1.132627 -0.286180 16 6 0 5.153145 1.663532 -0.335139 17 6 0 6.258402 0.855346 -0.092159 18 6 0 6.077567 -0.488113 0.197982 19 6 0 4.797642 -1.018855 0.245253 20 1 0 4.653533 -2.068218 0.469882 21 1 0 6.931843 -1.123589 0.387337 22 1 0 7.254850 1.273718 -0.132218 23 1 0 5.291106 2.711175 -0.565571 24 1 0 3.029116 1.773072 -0.484961 25 1 0 2.326245 -1.902751 0.252401 26 1 0 1.106014 0.841381 -0.235313 27 1 0 -0.613345 1.647819 0.506042 28 1 0 -2.828409 2.761848 0.554707 29 8 0 -5.149038 1.304993 0.068293 30 1 0 -6.658304 0.195319 -0.787278 31 1 0 -6.341009 -0.122001 0.959214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4798258 0.1258322 0.1166547 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 1232.8832157689 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000004 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) = -842.532345968 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 -0.000014980 0.000007095 0.000010932 2 8 -0.000005747 0.000011006 0.000007031 3 6 0.000003849 0.000004344 -0.000000682 4 6 -0.000016357 0.000000307 0.000012675 5 6 -0.000002500 -0.000002840 0.000008886 6 6 -0.000003810 -0.000004044 -0.000007817 7 6 -0.000012716 0.000007139 0.000009590 8 6 0.000006554 0.000009481 0.000007692 9 1 0.000001649 0.000013425 0.000003652 10 6 0.000008519 0.000003728 -0.000003159 11 8 0.000006272 0.000009511 -0.000001276 12 6 0.000001320 0.000004538 0.000004453 13 6 0.000010364 0.000004960 -0.000006658 14 6 0.000003793 -0.000002379 -0.000006922 15 6 0.000002047 -0.000008022 -0.000002699 16 6 -0.000001364 -0.000010707 -0.000007705 17 6 0.000003183 -0.000008561 -0.000007500 18 6 0.000008547 -0.000002261 -0.000010666 19 6 0.000012385 0.000000557 -0.000005608 20 1 0.000013615 0.000003995 -0.000009574 21 1 0.000013662 -0.000002160 -0.000012909 22 1 0.000003585 -0.000011325 -0.000010868 23 1 -0.000004103 -0.000014660 -0.000004568 24 1 -0.000005135 -0.000008448 -0.000001352 25 1 0.000008582 0.000004555 -0.000004762 26 1 -0.000003835 -0.000006238 -0.000000495 27 1 -0.000004920 -0.000006957 0.000003440 28 1 -0.000011845 -0.000009904 0.000004165 29 8 -0.000006969 0.000000127 0.000009164 30 1 -0.000010184 0.000008572 0.000014952 31 1 -0.000003462 0.000005167 0.000008587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016357 RMS 0.000007788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008351 RMS 0.000001775 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.91D-07 DEPred=-2.12D-08 R= 8.99D+00 Trust test= 8.99D+00 RLast= 4.42D-03 DXMaxT set to 2.92D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00248 0.00564 0.01003 0.01671 Eigenvalues --- 0.01789 0.01946 0.01989 0.02019 0.02062 Eigenvalues --- 0.02071 0.02087 0.02103 0.02111 0.02129 Eigenvalues --- 0.02141 0.02151 0.02156 0.02167 0.02170 Eigenvalues --- 0.02204 0.02239 0.02299 0.02407 0.02786 Eigenvalues --- 0.04886 0.08190 0.09859 0.11550 0.11911 Eigenvalues --- 0.15002 0.15712 0.15991 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16025 0.16033 0.16153 Eigenvalues --- 0.21886 0.22003 0.22033 0.22420 0.22556 Eigenvalues --- 0.23385 0.23531 0.23918 0.24653 0.25026 Eigenvalues --- 0.25069 0.25418 0.27424 0.32582 0.32969 Eigenvalues --- 0.34192 0.34554 0.34941 0.35173 0.35265 Eigenvalues --- 0.35295 0.35323 0.35334 0.35415 0.35509 Eigenvalues --- 0.35634 0.35742 0.36562 0.36937 0.37678 Eigenvalues --- 0.39731 0.41355 0.41813 0.41906 0.43430 Eigenvalues --- 0.44073 0.45181 0.45698 0.46418 0.46716 Eigenvalues --- 0.46944 0.48160 0.48445 0.51128 0.53192 Eigenvalues --- 0.58992 0.86026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.03222050D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09564 0.02118 -0.38204 0.34559 -0.08037 Iteration 1 RMS(Cart)= 0.00031369 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68294 0.00000 -0.00001 0.00000 -0.00001 2.68293 R2 2.69415 0.00000 0.00002 0.00000 0.00002 2.69418 R3 2.05433 0.00000 0.00000 0.00000 0.00000 2.05432 R4 2.06646 0.00000 -0.00001 0.00000 0.00000 2.06645 R5 2.58284 0.00000 0.00000 0.00001 0.00001 2.58285 R6 2.62814 -0.00001 0.00000 -0.00001 -0.00002 2.62812 R7 2.57897 0.00000 -0.00001 0.00001 0.00000 2.57897 R8 2.59087 0.00000 -0.00001 0.00001 0.00000 2.59087 R9 2.56981 0.00000 -0.00001 0.00001 0.00000 2.56981 R10 2.64207 -0.00001 0.00000 -0.00001 -0.00001 2.64206 R11 2.04017 0.00000 0.00000 0.00000 0.00000 2.04017 R12 2.62606 0.00000 -0.00001 0.00001 0.00000 2.62606 R13 2.04009 0.00000 0.00000 0.00000 0.00000 2.04010 R14 2.65905 -0.00001 0.00000 -0.00001 -0.00001 2.65904 R15 2.82319 0.00000 -0.00002 0.00000 -0.00001 2.82318 R16 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R17 2.29397 0.00000 0.00000 0.00000 0.00000 2.29397 R18 2.80768 0.00000 -0.00001 0.00001 -0.00001 2.80768 R19 2.52125 0.00000 -0.00001 0.00000 0.00000 2.52125 R20 2.04013 0.00000 0.00000 0.00000 0.00001 2.04014 R21 2.76509 0.00000 -0.00001 0.00000 -0.00001 2.76508 R22 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R23 2.64140 0.00000 0.00000 0.00000 0.00000 2.64139 R24 2.63666 0.00000 0.00000 0.00000 0.00000 2.63666 R25 2.61253 0.00000 -0.00001 0.00000 -0.00001 2.61252 R26 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R27 2.62787 0.00000 0.00000 0.00000 0.00000 2.62787 R28 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R29 2.61968 0.00000 -0.00001 0.00000 -0.00001 2.61968 R30 2.04366 0.00000 0.00000 0.00000 0.00000 2.04365 R31 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R32 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R33 2.04614 0.00000 0.00000 0.00000 0.00000 2.04613 A1 1.87383 0.00000 0.00000 -0.00001 -0.00001 1.87382 A2 1.91408 0.00000 0.00000 0.00001 0.00001 1.91409 A3 1.91383 0.00000 0.00001 -0.00001 0.00000 1.91383 A4 1.90846 0.00000 -0.00001 0.00001 0.00000 1.90846 A5 1.90490 0.00000 -0.00001 -0.00001 -0.00001 1.90489 A6 1.94724 0.00000 0.00001 0.00001 0.00002 1.94725 A7 1.84695 0.00000 0.00002 -0.00001 0.00001 1.84696 A8 1.90435 0.00000 0.00000 -0.00001 0.00000 1.90435 A9 2.24919 0.00000 -0.00001 0.00000 -0.00001 2.24918 A10 2.12936 0.00000 0.00001 0.00000 0.00001 2.12937 A11 2.12875 0.00000 0.00000 0.00000 -0.00001 2.12874 A12 1.91149 0.00000 0.00001 0.00000 0.00001 1.91150 A13 2.24274 0.00000 0.00000 0.00000 0.00000 2.24274 A14 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 A15 2.11775 0.00000 0.00001 -0.00001 0.00000 2.11775 A16 2.12935 0.00000 -0.00001 0.00001 0.00000 2.12935 A17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A18 2.06203 0.00000 0.00001 0.00002 0.00003 2.06206 A19 2.09659 0.00000 -0.00001 -0.00002 -0.00003 2.09656 A20 2.10420 0.00000 0.00000 0.00000 0.00000 2.10420 A21 2.14283 -0.00001 -0.00003 -0.00001 -0.00004 2.14279 A22 2.03576 0.00001 0.00002 0.00002 0.00004 2.03580 A23 2.04385 0.00000 -0.00001 0.00000 -0.00001 2.04384 A24 2.14514 0.00000 0.00001 -0.00002 -0.00001 2.14513 A25 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A26 2.09494 0.00000 0.00000 0.00000 -0.00001 2.09494 A27 2.07397 0.00000 -0.00001 0.00000 -0.00001 2.07396 A28 2.11419 0.00000 0.00001 0.00000 0.00001 2.11420 A29 2.08839 0.00000 0.00001 0.00001 0.00002 2.08841 A30 2.07506 0.00000 -0.00003 -0.00001 -0.00004 2.07502 A31 2.11950 0.00000 0.00002 -0.00001 0.00002 2.11952 A32 2.22103 0.00000 0.00000 0.00000 0.00000 2.22103 A33 2.03381 0.00000 -0.00002 0.00000 -0.00001 2.03379 A34 2.02834 0.00000 0.00002 0.00000 0.00002 2.02836 A35 2.14522 0.00000 -0.00001 0.00000 -0.00002 2.14520 A36 2.07089 0.00000 0.00001 0.00000 0.00001 2.07090 A37 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 A38 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A39 2.09443 0.00000 -0.00001 -0.00001 -0.00002 2.09441 A40 2.08282 0.00000 0.00002 0.00001 0.00002 2.08284 A41 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A42 2.09120 0.00000 0.00000 0.00000 0.00001 2.09121 A43 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A44 2.08991 0.00000 0.00000 0.00000 0.00001 2.08992 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A47 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A48 2.09795 0.00000 0.00000 -0.00001 -0.00001 2.09795 A49 2.09250 0.00000 0.00000 0.00001 0.00001 2.09251 A50 2.11176 0.00000 0.00000 0.00000 0.00000 2.11176 A51 2.07593 0.00000 0.00000 0.00000 0.00000 2.07592 A52 2.09549 0.00000 0.00000 0.00000 0.00001 2.09550 A53 1.84583 0.00000 0.00001 -0.00001 0.00000 1.84583 D1 0.26653 0.00000 -0.00012 0.00012 0.00000 0.26653 D2 2.33840 0.00000 -0.00013 0.00013 0.00000 2.33840 D3 -1.80094 0.00000 -0.00011 0.00014 0.00003 -1.80091 D4 -0.26336 0.00000 0.00012 -0.00011 0.00000 -0.26336 D5 -2.33884 0.00000 0.00012 -0.00012 0.00000 -2.33884 D6 1.80987 0.00000 0.00013 -0.00014 -0.00001 1.80986 D7 -0.16966 0.00000 0.00007 -0.00008 -0.00001 -0.16967 D8 2.99754 0.00000 0.00005 -0.00007 -0.00002 2.99753 D9 -3.11608 0.00000 -0.00002 0.00001 -0.00001 -3.11609 D10 0.00541 0.00000 0.00000 0.00001 0.00001 0.00542 D11 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D12 3.12349 0.00000 0.00002 0.00000 0.00002 3.12351 D13 3.10437 0.00000 0.00001 -0.00002 -0.00001 3.10436 D14 -0.03856 0.00000 0.00000 -0.00001 0.00000 -0.03856 D15 -0.00868 0.00000 -0.00001 0.00000 -0.00002 -0.00870 D16 3.13158 0.00000 -0.00002 0.00001 -0.00001 3.13156 D17 0.00534 0.00000 0.00002 0.00001 0.00002 0.00536 D18 -3.13433 0.00000 0.00001 0.00000 0.00001 -3.13432 D19 -3.11204 0.00000 -0.00001 0.00001 0.00000 -3.11204 D20 0.03147 0.00000 -0.00002 0.00000 -0.00001 0.03146 D21 0.16051 0.00000 -0.00008 0.00007 -0.00001 0.16050 D22 -3.00288 0.00000 -0.00005 0.00006 0.00001 -3.00287 D23 -0.00578 0.00000 -0.00001 -0.00001 -0.00002 -0.00580 D24 -3.11413 0.00000 -0.00001 -0.00001 -0.00002 -3.11415 D25 3.13388 0.00000 -0.00001 0.00000 -0.00001 3.13387 D26 0.02552 0.00000 0.00000 0.00000 0.00000 0.02552 D27 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D28 -3.11141 0.00000 0.00003 0.00000 0.00003 -3.11138 D29 3.10678 0.00000 -0.00001 0.00001 0.00000 3.10677 D30 -0.00370 0.00000 0.00002 0.00000 0.00002 -0.00368 D31 0.00810 0.00000 0.00002 0.00000 0.00002 0.00812 D32 -3.13220 0.00000 0.00002 -0.00001 0.00001 -3.13219 D33 3.12043 0.00000 -0.00002 0.00001 -0.00001 3.12042 D34 -0.01987 0.00000 -0.00001 0.00000 -0.00001 -0.01989 D35 2.88432 0.00000 -0.00018 -0.00003 -0.00020 2.88412 D36 -0.27094 0.00000 -0.00017 -0.00002 -0.00020 -0.27113 D37 -0.22730 0.00000 -0.00014 -0.00003 -0.00018 -0.22747 D38 2.90063 0.00000 -0.00014 -0.00003 -0.00017 2.90046 D39 3.01622 0.00000 -0.00015 -0.00011 -0.00026 3.01596 D40 -0.14807 0.00000 -0.00016 -0.00012 -0.00028 -0.14834 D41 -0.13920 0.00000 -0.00014 -0.00011 -0.00025 -0.13946 D42 2.97970 0.00000 -0.00016 -0.00012 -0.00027 2.97943 D43 3.12550 0.00000 0.00000 -0.00001 -0.00001 3.12548 D44 -0.01950 0.00000 0.00001 0.00001 0.00002 -0.01948 D45 0.00719 0.00000 0.00001 -0.00001 0.00000 0.00719 D46 -3.13781 0.00000 0.00002 0.00001 0.00004 -3.13777 D47 -0.06589 0.00000 -0.00007 -0.00004 -0.00011 -0.06600 D48 3.07746 0.00000 -0.00008 -0.00004 -0.00012 3.07734 D49 3.07909 0.00000 -0.00008 -0.00006 -0.00014 3.07896 D50 -0.06074 0.00000 -0.00009 -0.00006 -0.00015 -0.06089 D51 3.13942 0.00000 -0.00003 0.00000 -0.00003 3.13939 D52 -0.00968 0.00000 -0.00004 0.00000 -0.00004 -0.00972 D53 -0.00393 0.00000 -0.00002 -0.00001 -0.00002 -0.00395 D54 3.13016 0.00000 -0.00003 -0.00001 -0.00003 3.13012 D55 -3.13818 0.00000 0.00003 0.00001 0.00004 -3.13814 D56 0.00247 0.00000 0.00003 0.00000 0.00003 0.00250 D57 0.00510 0.00000 0.00002 0.00001 0.00003 0.00512 D58 -3.13744 0.00000 0.00001 0.00001 0.00002 -3.13742 D59 0.00054 0.00000 0.00001 0.00001 0.00001 0.00055 D60 3.13975 0.00000 0.00000 0.00000 0.00001 3.13976 D61 -3.13359 0.00000 0.00002 0.00000 0.00002 -3.13357 D62 0.00562 0.00000 0.00001 0.00000 0.00002 0.00564 D63 0.00178 0.00000 0.00001 0.00000 0.00000 0.00178 D64 3.14056 0.00000 0.00001 0.00000 0.00001 3.14056 D65 -3.13743 0.00000 0.00001 0.00000 0.00001 -3.13742 D66 0.00135 0.00000 0.00001 0.00000 0.00001 0.00136 D67 -0.00063 0.00000 -0.00001 0.00000 0.00000 -0.00063 D68 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D69 -3.13940 0.00000 -0.00001 0.00000 -0.00001 -3.13941 D70 0.00191 0.00000 0.00000 0.00000 -0.00001 0.00191 D71 -0.00287 0.00000 0.00000 -0.00001 -0.00001 -0.00288 D72 3.13968 0.00000 0.00000 0.00000 -0.00001 3.13968 D73 3.13900 0.00000 -0.00001 0.00000 -0.00001 3.13899 D74 -0.00164 0.00000 -0.00001 0.00000 -0.00001 -0.00164 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001259 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.300840D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4198 -DE/DX = 0.0 ! ! R2 R(1,29) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3668 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3647 -DE/DX = 0.0 ! ! R8 R(4,5) 1.371 -DE/DX = 0.0 ! ! R9 R(4,29) 1.3599 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3981 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0796 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R13 R(6,27) 1.0796 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4071 -DE/DX = 0.0 ! ! R15 R(7,10) 1.494 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0798 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2139 -DE/DX = 0.0 ! ! R18 R(10,12) 1.4858 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3342 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0796 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4632 -DE/DX = 0.0 ! ! R22 R(13,25) 1.0858 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3978 -DE/DX = 0.0 ! ! R24 R(14,19) 1.3953 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3825 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0815 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3906 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0815 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3863 -DE/DX = 0.0 ! ! R30 R(17,22) 1.0815 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3864 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0814 -DE/DX = 0.0 ! ! R33 R(19,20) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,29) 107.3624 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.6687 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.6544 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.3467 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.1428 -DE/DX = 0.0 ! ! A6 A(30,1,31) 111.5685 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8226 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.1113 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.8693 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0031 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.9683 -DE/DX = 0.0 ! ! A12 A(3,4,29) 109.5205 -DE/DX = 0.0 ! ! A13 A(5,4,29) 128.4994 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.6589 -DE/DX = 0.0 ! ! A15 A(4,5,28) 121.3381 -DE/DX = 0.0 ! ! A16 A(6,5,28) 122.0029 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.7013 -DE/DX = 0.0 ! ! A18 A(5,6,27) 118.1457 -DE/DX = 0.0 ! ! A19 A(7,6,27) 120.1255 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5619 -DE/DX = 0.0 ! ! A21 A(6,7,10) 122.7752 -DE/DX = 0.0 ! ! A22 A(8,7,10) 116.6404 -DE/DX = 0.0 ! ! A23 A(3,8,7) 117.1039 -DE/DX = 0.0 ! ! A24 A(3,8,9) 122.9074 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9887 -DE/DX = 0.0 ! ! A26 A(7,10,11) 120.0314 -DE/DX = 0.0 ! ! A27 A(7,10,12) 118.8295 -DE/DX = 0.0 ! ! A28 A(11,10,12) 121.1344 -DE/DX = 0.0 ! ! A29 A(10,12,13) 119.656 -DE/DX = 0.0 ! ! A30 A(10,12,26) 118.8923 -DE/DX = 0.0 ! ! A31 A(13,12,26) 121.4386 -DE/DX = 0.0 ! ! A32 A(12,13,14) 127.2559 -DE/DX = 0.0 ! ! A33 A(12,13,25) 116.5285 -DE/DX = 0.0 ! ! A34 A(14,13,25) 116.2153 -DE/DX = 0.0 ! ! A35 A(13,14,15) 122.9118 -DE/DX = 0.0 ! ! A36 A(13,14,19) 118.6532 -DE/DX = 0.0 ! ! A37 A(15,14,19) 118.4349 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.66 -DE/DX = 0.0 ! ! A39 A(14,15,24) 120.0018 -DE/DX = 0.0 ! ! A40 A(16,15,24) 119.3368 -DE/DX = 0.0 ! ! A41 A(15,16,17) 120.2615 -DE/DX = 0.0 ! ! A42 A(15,16,23) 119.8169 -DE/DX = 0.0 ! ! A43 A(17,16,23) 119.9214 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.7432 -DE/DX = 0.0 ! ! A45 A(16,17,22) 120.0674 -DE/DX = 0.0 ! ! A46 A(18,17,22) 120.1891 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.9046 -DE/DX = 0.0 ! ! A48 A(17,18,21) 120.204 -DE/DX = 0.0 ! ! A49 A(19,18,21) 119.8915 -DE/DX = 0.0 ! ! A50 A(14,19,18) 120.9951 -DE/DX = 0.0 ! ! A51 A(14,19,20) 118.9419 -DE/DX = 0.0 ! ! A52 A(18,19,20) 120.0629 -DE/DX = 0.0 ! ! A53 A(1,29,4) 105.7583 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 15.2712 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) 133.9802 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -103.186 -DE/DX = 0.0 ! ! D4 D(2,1,29,4) -15.0894 -DE/DX = 0.0 ! ! D5 D(30,1,29,4) -134.0059 -DE/DX = 0.0 ! ! D6 D(31,1,29,4) 103.6979 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -9.7209 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 171.7466 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.5382 -DE/DX = 0.0 ! ! D10 D(2,3,4,29) 0.31 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.1145 -DE/DX = 0.0 ! ! D12 D(8,3,4,29) 178.9627 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 177.8673 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -2.2091 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.4975 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.4261 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.3059 -DE/DX = 0.0 ! ! D18 D(3,4,5,28) -179.584 -DE/DX = 0.0 ! ! D19 D(29,4,5,6) -178.3069 -DE/DX = 0.0 ! ! D20 D(29,4,5,28) 1.8032 -DE/DX = 0.0 ! ! D21 D(3,4,29,1) 9.1963 -DE/DX = 0.0 ! ! D22 D(5,4,29,1) -172.0523 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3313 -DE/DX = 0.0 ! ! D24 D(4,5,6,27) -178.4267 -DE/DX = 0.0 ! ! D25 D(28,5,6,7) 179.5578 -DE/DX = 0.0 ! ! D26 D(28,5,6,27) 1.4624 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0531 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -178.2704 -DE/DX = 0.0 ! ! D29 D(27,6,7,8) 178.0053 -DE/DX = 0.0 ! ! D30 D(27,6,7,10) -0.212 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.4641 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.4618 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 178.7873 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -1.1387 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 165.2596 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) -15.5235 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) -13.0231 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) 166.1938 -DE/DX = 0.0 ! ! D39 D(7,10,12,13) 172.8165 -DE/DX = 0.0 ! ! D40 D(7,10,12,26) -8.4836 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) -7.9756 -DE/DX = 0.0 ! ! D42 D(11,10,12,26) 170.7243 -DE/DX = 0.0 ! ! D43 D(10,12,13,14) 179.0778 -DE/DX = 0.0 ! ! D44 D(10,12,13,25) -1.1172 -DE/DX = 0.0 ! ! D45 D(26,12,13,14) 0.412 -DE/DX = 0.0 ! ! D46 D(26,12,13,25) -179.7831 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) -3.7755 -DE/DX = 0.0 ! ! D48 D(12,13,14,19) 176.3254 -DE/DX = 0.0 ! ! D49 D(25,13,14,15) 176.4191 -DE/DX = 0.0 ! ! D50 D(25,13,14,19) -3.4801 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 179.8757 -DE/DX = 0.0 ! ! D52 D(13,14,15,24) -0.5546 -DE/DX = 0.0 ! ! D53 D(19,14,15,16) -0.2249 -DE/DX = 0.0 ! ! D54 D(19,14,15,24) 179.3447 -DE/DX = 0.0 ! ! D55 D(13,14,19,18) -179.8042 -DE/DX = 0.0 ! ! D56 D(13,14,19,20) 0.1416 -DE/DX = 0.0 ! ! D57 D(15,14,19,18) 0.2921 -DE/DX = 0.0 ! ! D58 D(15,14,19,20) -179.7621 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) 0.0311 -DE/DX = 0.0 ! ! D60 D(14,15,16,23) 179.8947 -DE/DX = 0.0 ! ! D61 D(24,15,16,17) -179.5414 -DE/DX = 0.0 ! ! D62 D(24,15,16,23) 0.3221 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 0.102 -DE/DX = 0.0 ! ! D64 D(15,16,17,22) 179.9407 -DE/DX = 0.0 ! ! D65 D(23,16,17,18) -179.7615 -DE/DX = 0.0 ! ! D66 D(23,16,17,22) 0.0772 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) -0.036 -DE/DX = 0.0 ! ! D68 D(16,17,18,21) 179.9482 -DE/DX = 0.0 ! ! D69 D(22,17,18,19) -179.8745 -DE/DX = 0.0 ! ! D70 D(22,17,18,21) 0.1097 -DE/DX = 0.0 ! ! D71 D(17,18,19,14) -0.1643 -DE/DX = 0.0 ! ! D72 D(17,18,19,20) 179.8905 -DE/DX = 0.0 ! ! D73 D(21,18,19,14) 179.8514 -DE/DX = 0.0 ! ! D74 D(21,18,19,20) -0.0938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004233 -0.009108 0.001003 2 8 0 0.029638 0.049071 1.419334 3 6 0 1.350421 0.021425 1.769850 4 6 0 2.113972 -0.271954 0.645082 5 6 0 3.478227 -0.393945 0.705481 6 6 0 4.069116 -0.214966 1.959897 7 6 0 3.312864 0.078897 3.088105 8 6 0 1.914481 0.207239 2.998592 9 1 0 1.336766 0.444351 3.879506 10 6 0 3.922280 0.311894 4.432081 11 8 0 3.265571 0.821230 5.316896 12 6 0 5.329279 -0.105906 4.662919 13 6 0 5.936323 0.221791 5.804922 14 6 0 7.300643 -0.116264 6.211576 15 6 0 8.143993 -0.923999 5.443410 16 6 0 9.426664 -1.211798 5.871431 17 6 0 9.894796 -0.699548 7.076524 18 6 0 9.069080 0.100847 7.850685 19 6 0 7.782639 0.387146 7.420301 20 1 0 7.134920 1.010568 8.023784 21 1 0 9.425192 0.502458 8.789496 22 1 0 10.898389 -0.927471 7.408792 23 1 0 10.067074 -1.839712 5.267040 24 1 0 7.792715 -1.336381 4.507380 25 1 0 5.356222 0.807174 6.511894 26 1 0 5.831121 -0.689228 3.905683 27 1 0 5.144421 -0.280104 2.030261 28 1 0 4.061702 -0.615446 -0.175459 29 8 0 1.296977 -0.427289 -0.430872 30 1 0 -0.736205 -0.736506 -0.322163 31 1 0 -0.205095 0.984772 -0.404186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419752 0.000000 3 C 2.223056 1.366782 0.000000 4 C 2.221469 2.246546 1.390750 0.000000 5 C 3.565532 3.549453 2.415155 1.371029 0.000000 6 C 4.516959 4.084031 2.735563 2.356815 1.398122 7 C 4.526035 3.683105 2.364801 2.743867 2.434712 8 C 3.561095 2.464083 1.364734 2.410069 2.839909 9 H 4.126022 2.813765 2.151674 3.402740 3.919570 10 C 5.923562 4.929339 3.712991 4.237006 3.818762 11 O 6.291623 5.124303 4.109626 4.934277 4.773576 12 C 7.078062 6.215389 4.921115 5.148669 4.378434 13 C 8.302318 7.358814 6.111665 6.440350 5.694355 14 C 9.582291 8.709789 7.426509 7.609971 6.708581 15 C 9.834252 9.109489 7.780841 7.733710 6.670705 16 C 11.166494 10.474495 9.141636 9.037339 7.920848 17 C 12.180433 11.396735 10.083994 10.103837 9.047428 18 C 11.991708 11.093984 9.826524 10.021639 9.086056 19 C 10.756700 9.809940 8.569409 8.858431 8.014167 20 H 10.781997 9.748244 8.576160 9.016653 8.300701 21 H 12.893944 11.949949 10.710217 10.972016 10.075775 22 H 13.206111 12.448172 11.129320 11.106010 10.013882 23 H 11.504044 10.914323 9.574664 9.331248 8.143155 24 H 9.095578 8.468817 7.130277 6.949710 5.827300 25 H 8.467692 7.408197 6.257062 6.789418 6.219646 26 H 7.047107 6.354858 5.014328 4.962140 3.983039 27 H 5.532889 5.161646 3.814861 3.332028 2.131714 28 H 4.106317 4.386627 3.397187 2.141245 1.079612 29 O 1.425685 2.292669 2.246637 1.359884 2.459727 30 H 1.087103 2.058266 3.050407 3.045468 4.351417 31 H 1.093522 2.062974 2.841496 2.838730 4.086450 6 7 8 9 10 6 C 0.000000 7 C 1.389649 0.000000 8 C 2.428909 1.407110 0.000000 9 H 3.403723 2.159823 1.079808 0.000000 10 C 2.531962 1.493969 2.469230 2.647218 0.000000 11 O 3.604002 2.349639 2.752628 2.434834 1.213915 12 C 2.984331 2.565175 3.811678 4.105689 1.485762 13 C 4.296677 3.779425 4.904173 4.991261 2.439095 14 C 5.341281 5.069175 6.280021 6.428115 3.842299 15 C 5.407606 5.467455 6.787020 7.117339 4.513654 16 C 6.707987 6.840420 8.166992 8.494530 5.889958 17 C 7.768734 7.735327 9.007620 9.207025 6.609618 18 C 7.733095 7.471056 8.645370 8.699250 6.182310 19 C 6.630897 6.232321 7.349772 7.354575 4.882366 20 H 6.904478 6.311660 7.290465 7.149422 4.869244 21 H 8.708941 8.369337 9.488545 9.462241 7.021782 22 H 8.765676 8.787565 10.072141 10.284084 7.685241 23 H 7.039352 7.351745 8.706355 9.130195 6.563920 24 H 4.648916 4.907791 6.262015 6.726403 4.207463 25 H 4.839637 4.053150 4.954674 4.818416 2.574319 26 H 2.667521 2.756822 4.119045 4.635182 2.218787 27 H 1.079571 2.145347 3.407004 4.294505 2.759135 28 H 2.172599 3.419609 3.919435 4.999119 4.702002 29 O 3.666826 4.086958 3.541915 4.397805 5.575564 30 H 5.345177 5.356283 4.352494 4.831734 6.738208 31 H 5.029626 5.039121 4.083633 4.584692 6.393548 11 12 13 14 15 11 O 0.000000 12 C 2.355028 0.000000 13 C 2.780362 1.334188 0.000000 14 C 4.238060 2.506934 1.463221 0.000000 15 C 5.182743 3.033324 2.513430 1.397768 0.000000 16 C 6.511511 4.412715 3.773868 2.415752 1.382489 17 C 7.025360 5.198254 4.258561 2.796066 2.404736 18 C 6.373363 4.918405 3.743520 2.420989 2.775081 19 C 5.001664 3.723604 2.458795 1.395262 2.399537 20 H 4.725987 3.975206 2.642376 2.140400 3.379218 21 H 7.078241 5.845959 4.599854 3.397381 3.856494 22 H 8.105177 6.263367 5.339972 3.877520 3.383702 23 H 7.303666 5.081116 4.647818 3.393458 2.137259 24 H 5.079924 2.758038 2.749128 2.152929 1.081483 25 H 2.408119 2.062316 1.085818 2.173408 3.451128 26 H 3.294701 1.079591 2.109060 2.793730 2.787310 27 H 3.942713 2.644883 3.889354 4.707391 4.589293 28 H 5.732699 5.027553 6.322985 7.178729 6.952121 29 O 6.202499 6.504572 7.799356 8.958954 9.035238 30 H 7.088000 7.876471 9.109453 10.376192 10.589376 31 H 6.693508 7.582508 8.766537 10.065619 10.370392 16 17 18 19 20 16 C 0.000000 17 C 1.390610 0.000000 18 C 2.401739 1.386278 0.000000 19 C 2.767388 2.400062 1.386409 0.000000 20 H 3.850146 3.382117 2.144419 1.082768 0.000000 21 H 3.384343 2.144673 1.081421 2.141488 2.467759 22 H 2.147160 1.081457 2.144546 3.381752 4.277606 23 H 1.081522 2.145666 3.381861 3.848905 4.931659 24 H 2.132123 3.380060 3.856478 3.384635 4.278547 25 H 4.588566 4.815358 4.009561 2.624714 2.343277 26 H 4.131001 5.154396 5.164460 4.161675 4.641978 27 H 5.827542 6.943109 7.030321 6.038042 6.445948 28 H 8.105759 9.307165 9.487144 8.517402 8.905964 29 O 10.316311 11.417425 11.369639 10.216067 10.374498 30 H 11.910937 12.952224 12.792194 11.566289 11.604383 31 H 11.703805 12.680920 12.447270 11.197483 11.176187 21 22 23 24 25 21 H 0.000000 22 H 2.474136 0.000000 23 H 4.278489 2.471916 0.000000 24 H 4.937897 4.269732 2.450129 0.000000 25 H 4.672990 5.876141 5.545069 3.814368 0.000000 26 H 6.179732 6.164879 4.595672 2.151440 3.042546 27 H 8.038947 7.902900 6.094393 3.776943 4.616500 28 H 10.506529 10.215601 8.196591 6.030687 6.958472 29 O 12.326698 12.405548 10.553470 8.210200 8.136545 30 H 13.704428 13.970251 12.213397 9.819715 9.284662 31 H 13.322868 13.710822 12.068883 9.668308 8.876482 26 27 28 29 30 26 H 0.000000 27 H 2.038663 0.000000 28 H 4.448821 2.479907 0.000000 29 O 6.279552 4.569645 2.782866 0.000000 30 H 7.810678 6.350115 4.801676 2.059433 0.000000 31 H 7.603495 6.011968 4.562737 2.061758 1.803220 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 -5.898036 0.094891 -0.016759 2 8 0 -4.992616 -0.939794 -0.370791 3 6 0 -3.742714 -0.433646 -0.147962 4 6 0 -3.843073 0.928584 0.113651 5 6 0 -2.738240 1.706434 0.346063 6 6 0 -1.497587 1.063397 0.301005 7 6 0 -1.389399 -0.297374 0.040769 8 6 0 -2.539223 -1.076011 -0.186363 9 1 0 -2.444991 -2.134287 -0.379128 10 6 0 -0.079712 -1.015975 0.024106 11 8 0 -0.051842 -2.229058 0.059360 12 6 0 1.172889 -0.220724 -0.053710 13 6 0 2.351889 -0.831830 0.074998 14 6 0 3.679069 -0.219383 0.007775 15 6 0 3.877598 1.132627 -0.286180 16 6 0 5.153145 1.663532 -0.335139 17 6 0 6.258402 0.855346 -0.092159 18 6 0 6.077567 -0.488113 0.197982 19 6 0 4.797642 -1.018855 0.245253 20 1 0 4.653533 -2.068218 0.469882 21 1 0 6.931843 -1.123589 0.387337 22 1 0 7.254850 1.273718 -0.132218 23 1 0 5.291106 2.711175 -0.565571 24 1 0 3.029116 1.773072 -0.484961 25 1 0 2.326245 -1.902751 0.252401 26 1 0 1.106014 0.841381 -0.235313 27 1 0 -0.613345 1.647819 0.506042 28 1 0 -2.828409 2.761848 0.554707 29 8 0 -5.149038 1.304993 0.068293 30 1 0 -6.658304 0.195319 -0.787278 31 1 0 -6.341009 -0.122001 0.959214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4798258 0.1258322 0.1166547 ********************************************************************** 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 -- -19.68165 -19.67706 -19.60547 -10.66817 -10.62761 Alpha occ. eigenvalues -- -10.61814 -10.61222 -10.56209 -10.56145 -10.55992 Alpha occ. eigenvalues -- -10.55835 -10.55667 -10.55383 -10.55370 -10.55330 Alpha occ. eigenvalues -- -10.55288 -10.55197 -10.55106 -10.54589 -1.27038 Alpha occ. eigenvalues -- -1.17273 -1.16231 -0.98280 -0.98018 -0.91127 Alpha occ. eigenvalues -- -0.88193 -0.86589 -0.85674 -0.84332 -0.78955 Alpha occ. eigenvalues -- -0.74651 -0.72491 -0.71883 -0.70201 -0.67176 Alpha occ. eigenvalues -- -0.63433 -0.62146 -0.61397 -0.60693 -0.59605 Alpha occ. eigenvalues -- -0.57718 -0.54475 -0.53927 -0.52733 -0.52269 Alpha occ. eigenvalues -- -0.51506 -0.49873 -0.49805 -0.49251 -0.48296 Alpha occ. eigenvalues -- -0.48249 -0.47101 -0.46483 -0.45779 -0.45569 Alpha occ. eigenvalues -- -0.44660 -0.42084 -0.41524 -0.40648 -0.39359 Alpha occ. eigenvalues -- -0.37154 -0.32910 -0.32036 -0.31476 -0.29155 Alpha occ. eigenvalues -- -0.27645 Alpha virt. eigenvalues -- -0.05127 0.00427 0.01544 0.01946 0.06254 Alpha virt. eigenvalues -- 0.06511 0.07613 0.07907 0.09341 0.10370 Alpha virt. eigenvalues -- 0.11468 0.12063 0.12284 0.12593 0.13201 Alpha virt. eigenvalues -- 0.13560 0.14872 0.16792 0.17380 0.19216 Alpha virt. eigenvalues -- 0.19863 0.20190 0.21527 0.22833 0.24683 Alpha virt. eigenvalues -- 0.25257 0.25870 0.26788 0.26900 0.27661 Alpha virt. eigenvalues -- 0.28823 0.29282 0.29627 0.29928 0.31030 Alpha virt. eigenvalues -- 0.31192 0.31840 0.32255 0.33083 0.33710 Alpha virt. eigenvalues -- 0.34183 0.34654 0.35048 0.35550 0.36391 Alpha virt. eigenvalues -- 0.37065 0.37727 0.38184 0.38521 0.38735 Alpha virt. eigenvalues -- 0.39457 0.39809 0.40353 0.40816 0.41098 Alpha virt. eigenvalues -- 0.42357 0.42655 0.42903 0.43360 0.43550 Alpha virt. eigenvalues -- 0.43858 0.44517 0.45004 0.45225 0.45499 Alpha virt. eigenvalues -- 0.46114 0.46556 0.46717 0.47418 0.47932 Alpha virt. eigenvalues -- 0.48350 0.48770 0.48953 0.49088 0.49691 Alpha virt. eigenvalues -- 0.50406 0.51326 0.51860 0.52314 0.53796 Alpha virt. eigenvalues -- 0.54311 0.55386 0.55511 0.56267 0.57297 Alpha virt. eigenvalues -- 0.57368 0.57974 0.58418 0.59498 0.60042 Alpha virt. eigenvalues -- 0.60174 0.61398 0.62337 0.62970 0.64355 Alpha virt. eigenvalues -- 0.64934 0.66744 0.67050 0.67575 0.68447 Alpha virt. eigenvalues -- 0.69288 0.69983 0.70452 0.71006 0.71453 Alpha virt. eigenvalues -- 0.72086 0.72869 0.73572 0.73937 0.75170 Alpha virt. eigenvalues -- 0.75950 0.77008 0.77287 0.77720 0.78215 Alpha virt. eigenvalues -- 0.78856 0.79968 0.80517 0.80758 0.81581 Alpha virt. eigenvalues -- 0.81889 0.82248 0.82744 0.83356 0.84204 Alpha virt. eigenvalues -- 0.84901 0.86008 0.87001 0.87511 0.88659 Alpha virt. eigenvalues -- 0.89333 0.89806 0.89918 0.90446 0.91099 Alpha virt. eigenvalues -- 0.92242 0.93202 0.94343 0.94898 0.95600 Alpha virt. eigenvalues -- 0.96287 0.97041 0.98049 0.98204 0.98928 Alpha virt. eigenvalues -- 1.00725 1.01304 1.01854 1.02572 1.02645 Alpha virt. eigenvalues -- 1.03106 1.03953 1.04086 1.05264 1.05415 Alpha virt. eigenvalues -- 1.06683 1.07212 1.08421 1.08785 1.09684 Alpha virt. eigenvalues -- 1.10666 1.11281 1.11554 1.12506 1.13696 Alpha virt. eigenvalues -- 1.13996 1.14934 1.16326 1.17097 1.17652 Alpha virt. eigenvalues -- 1.17963 1.19726 1.20487 1.21677 1.22596 Alpha virt. eigenvalues -- 1.23380 1.24213 1.25517 1.26814 1.26981 Alpha virt. eigenvalues -- 1.28238 1.29021 1.29327 1.29883 1.30547 Alpha virt. eigenvalues -- 1.31158 1.31763 1.31884 1.32474 1.33078 Alpha virt. eigenvalues -- 1.34228 1.35288 1.35440 1.36765 1.37603 Alpha virt. eigenvalues -- 1.38747 1.39097 1.39680 1.40006 1.40433 Alpha virt. eigenvalues -- 1.41827 1.41894 1.43063 1.43674 1.44785 Alpha virt. eigenvalues -- 1.45676 1.45997 1.46600 1.47652 1.48516 Alpha virt. eigenvalues -- 1.49076 1.50529 1.51639 1.52574 1.53458 Alpha virt. eigenvalues -- 1.54032 1.55005 1.56554 1.57868 1.60203 Alpha virt. eigenvalues -- 1.61839 1.62779 1.63274 1.64238 1.65961 Alpha virt. eigenvalues -- 1.66895 1.70113 1.70737 1.73851 1.75137 Alpha virt. eigenvalues -- 1.76619 1.78155 1.80467 1.81399 1.83609 Alpha virt. eigenvalues -- 1.86086 1.89206 1.90894 1.92061 1.93141 Alpha virt. eigenvalues -- 1.94105 1.94487 1.95709 1.98850 2.00279 Alpha virt. eigenvalues -- 2.01799 2.02289 2.02977 2.03835 2.05799 Alpha virt. eigenvalues -- 2.07014 2.07098 2.10539 2.11082 2.12502 Alpha virt. eigenvalues -- 2.13402 2.14337 2.14926 2.16066 2.17098 Alpha virt. eigenvalues -- 2.19012 2.20375 2.21543 2.23232 2.23967 Alpha virt. eigenvalues -- 2.25088 2.26430 2.27049 2.28606 2.29380 Alpha virt. eigenvalues -- 2.29817 2.30082 2.31065 2.32648 2.33160 Alpha virt. eigenvalues -- 2.34268 2.35369 2.36667 2.38027 2.38654 Alpha virt. eigenvalues -- 2.39806 2.40305 2.40665 2.42816 2.43275 Alpha virt. eigenvalues -- 2.44713 2.45634 2.46031 2.46680 2.47485 Alpha virt. eigenvalues -- 2.48523 2.49106 2.49251 2.50866 2.52196 Alpha virt. eigenvalues -- 2.53117 2.53205 2.54378 2.55178 2.55916 Alpha virt. eigenvalues -- 2.56672 2.57733 2.59165 2.60017 2.61838 Alpha virt. eigenvalues -- 2.63659 2.64353 2.65604 2.66590 2.66658 Alpha virt. eigenvalues -- 2.67250 2.67898 2.68448 2.69172 2.70005 Alpha virt. eigenvalues -- 2.70460 2.70761 2.72166 2.72636 2.73042 Alpha virt. eigenvalues -- 2.73522 2.74330 2.75005 2.75470 2.75921 Alpha virt. eigenvalues -- 2.76818 2.77257 2.78967 2.79570 2.80435 Alpha virt. eigenvalues -- 2.81025 2.82104 2.82381 2.83494 2.84949 Alpha virt. eigenvalues -- 2.85394 2.86518 2.87919 2.88954 2.89439 Alpha virt. eigenvalues -- 2.90282 2.90636 2.90890 2.91769 2.92288 Alpha virt. eigenvalues -- 2.92952 2.93787 2.94008 2.94436 2.96012 Alpha virt. eigenvalues -- 2.96813 2.97257 2.98546 2.99034 2.99286 Alpha virt. eigenvalues -- 3.00013 3.01147 3.01797 3.01960 3.02720 Alpha virt. eigenvalues -- 3.02805 3.02937 3.03978 3.04105 3.04950 Alpha virt. eigenvalues -- 3.05703 3.06385 3.07166 3.07524 3.07877 Alpha virt. eigenvalues -- 3.08134 3.08891 3.09867 3.09978 3.10308 Alpha virt. eigenvalues -- 3.10857 3.11752 3.12538 3.12963 3.13633 Alpha virt. eigenvalues -- 3.14028 3.14312 3.15433 3.15800 3.16479 Alpha virt. eigenvalues -- 3.16875 3.18323 3.18799 3.19322 3.20346 Alpha virt. eigenvalues -- 3.20909 3.22415 3.22829 3.24168 3.24787 Alpha virt. eigenvalues -- 3.25647 3.26000 3.26296 3.27284 3.27894 Alpha virt. eigenvalues -- 3.28826 3.30304 3.30806 3.32011 3.32527 Alpha virt. eigenvalues -- 3.32756 3.33482 3.33786 3.34428 3.35165 Alpha virt. eigenvalues -- 3.35340 3.36294 3.36564 3.36880 3.37373 Alpha virt. eigenvalues -- 3.38625 3.39198 3.39806 3.40288 3.40857 Alpha virt. eigenvalues -- 3.41668 3.43145 3.43603 3.44156 3.44956 Alpha virt. eigenvalues -- 3.46518 3.47616 3.47885 3.48520 3.49579 Alpha virt. eigenvalues -- 3.50421 3.51626 3.53174 3.53365 3.54055 Alpha virt. eigenvalues -- 3.54529 3.55891 3.58008 3.58381 3.59834 Alpha virt. eigenvalues -- 3.61135 3.61981 3.63539 3.64295 3.64781 Alpha virt. eigenvalues -- 3.64896 3.65499 3.66250 3.67165 3.68515 Alpha virt. eigenvalues -- 3.69181 3.69520 3.70870 3.72787 3.73431 Alpha virt. eigenvalues -- 3.73804 3.74385 3.74667 3.76013 3.76323 Alpha virt. eigenvalues -- 3.77297 3.78035 3.78929 3.79727 3.80192 Alpha virt. eigenvalues -- 3.80504 3.81899 3.82253 3.83229 3.84204 Alpha virt. eigenvalues -- 3.84898 3.85387 3.85646 3.87169 3.88825 Alpha virt. eigenvalues -- 3.89598 3.90620 3.90998 3.91679 3.92671 Alpha virt. eigenvalues -- 3.94047 3.94505 3.96183 3.97278 3.97532 Alpha virt. eigenvalues -- 3.98291 3.98744 3.99762 4.00280 4.01404 Alpha virt. eigenvalues -- 4.02123 4.03984 4.04696 4.05365 4.06055 Alpha virt. eigenvalues -- 4.06704 4.08173 4.09640 4.10186 4.10898 Alpha virt. eigenvalues -- 4.11554 4.13068 4.14343 4.14630 4.16116 Alpha virt. eigenvalues -- 4.16534 4.17548 4.17854 4.18271 4.19254 Alpha virt. eigenvalues -- 4.20731 4.21354 4.22117 4.22618 4.23656 Alpha virt. eigenvalues -- 4.24022 4.25044 4.25791 4.26539 4.27031 Alpha virt. eigenvalues -- 4.28328 4.28810 4.29443 4.29550 4.29983 Alpha virt. eigenvalues -- 4.31255 4.32404 4.33492 4.34102 4.36104 Alpha virt. eigenvalues -- 4.36459 4.37407 4.39068 4.39606 4.42410 Alpha virt. eigenvalues -- 4.43408 4.45185 4.48949 4.49930 4.51867 Alpha virt. eigenvalues -- 4.52094 4.54865 4.57566 4.60704 4.61552 Alpha virt. eigenvalues -- 4.62710 4.64350 4.65682 4.66694 4.67544 Alpha virt. eigenvalues -- 4.68670 4.69766 4.70325 4.72242 4.73797 Alpha virt. eigenvalues -- 4.74560 4.74782 4.75623 4.77385 4.77885 Alpha virt. eigenvalues -- 4.80874 4.83173 4.84819 4.85924 4.86904 Alpha virt. eigenvalues -- 4.88456 4.90041 4.91828 4.92909 4.94445 Alpha virt. eigenvalues -- 4.94644 4.95211 4.96278 4.97092 4.98348 Alpha virt. eigenvalues -- 4.99751 5.00119 5.02298 5.03894 5.05826 Alpha virt. eigenvalues -- 5.07736 5.09425 5.11956 5.12172 5.13594 Alpha virt. eigenvalues -- 5.14628 5.17399 5.21642 5.23424 5.25158 Alpha virt. eigenvalues -- 5.25882 5.27241 5.33820 5.35756 5.36283 Alpha virt. eigenvalues -- 5.37081 5.38995 5.42742 5.46241 5.47853 Alpha virt. eigenvalues -- 5.50065 5.55632 5.55978 5.59057 5.60706 Alpha virt. eigenvalues -- 5.64398 5.65246 5.66457 5.67550 5.70591 Alpha virt. eigenvalues -- 5.71505 5.74346 5.77620 5.78834 5.80152 Alpha virt. eigenvalues -- 5.83424 5.85389 5.86621 5.89600 5.92408 Alpha virt. eigenvalues -- 5.96780 5.99496 6.01931 6.03642 6.10457 Alpha virt. eigenvalues -- 6.11576 6.12786 6.16603 6.18086 6.22254 Alpha virt. eigenvalues -- 6.27886 6.33156 6.39684 6.41563 6.42268 Alpha virt. eigenvalues -- 6.52905 6.58140 6.68054 6.72668 6.74520 Alpha virt. eigenvalues -- 6.75047 6.80240 6.84383 6.86555 6.87966 Alpha virt. eigenvalues -- 6.97505 7.02990 7.07136 7.13330 7.16797 Alpha virt. eigenvalues -- 7.19721 7.26542 7.48235 8.51775 9.19137 Alpha virt. eigenvalues -- 10.90912 11.13944 11.62499 11.86266 12.04595 Alpha virt. eigenvalues -- 12.40979 12.47458 12.78582 12.90491 12.93765 Alpha virt. eigenvalues -- 13.23329 13.33285 13.74845 13.94592 14.73553 Alpha virt. eigenvalues -- 15.47906 15.57147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536168 0.336385 -0.065018 -0.063962 0.005698 -0.000934 2 O 0.336385 7.801876 0.386416 -0.117459 0.009481 -0.000345 3 C -0.065018 0.386416 5.112475 0.284826 0.010497 -0.051685 4 C -0.063962 -0.117459 0.284826 5.056886 0.395768 -0.043390 5 C 0.005698 0.009481 0.010497 0.395768 5.046667 0.470415 6 C -0.000934 -0.000345 -0.051685 -0.043390 0.470415 4.986533 7 C -0.000715 0.002315 -0.065473 -0.062039 -0.047858 0.429318 8 C 0.004936 -0.038952 0.357621 0.012000 -0.041374 -0.072108 9 H -0.000436 0.001451 -0.037596 0.011381 -0.002249 0.005552 10 C 0.000031 -0.000136 0.004975 -0.001242 0.007388 -0.014067 11 O 0.000000 0.000002 0.005053 0.000089 -0.000134 0.004727 12 C -0.000001 0.000002 0.000451 -0.000160 -0.001474 -0.026340 13 C 0.000000 0.000000 -0.000127 0.000005 0.000136 -0.000498 14 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000281 15 C 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000129 16 C 0.000000 0.000000 0.000000 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 0.000009 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 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 0.000001 0.000005 0.000065 25 H 0.000000 0.000000 -0.000016 0.000000 0.000010 -0.000305 26 H 0.000000 0.000000 -0.000081 -0.000116 0.000480 0.003155 27 H 0.000019 0.000007 -0.001521 0.009217 -0.042634 0.425488 28 H -0.000477 -0.000033 0.010535 -0.054104 0.425348 -0.046087 29 O 0.327212 -0.038308 -0.120682 0.401952 -0.045829 0.004435 30 H 0.406351 -0.032738 0.002169 0.000687 -0.001032 0.000090 31 H 0.392267 -0.054780 0.005986 0.006456 0.002736 -0.000210 7 8 9 10 11 12 1 C -0.000715 0.004936 -0.000436 0.000031 0.000000 -0.000001 2 O 0.002315 -0.038952 0.001451 -0.000136 0.000002 0.000002 3 C -0.065473 0.357621 -0.037596 0.004975 0.005053 0.000451 4 C -0.062039 0.012000 0.011381 -0.001242 0.000089 -0.000160 5 C -0.047858 -0.041374 -0.002249 0.007388 -0.000134 -0.001474 6 C 0.429318 -0.072108 0.005552 -0.014067 0.004727 -0.026340 7 C 5.400084 0.345442 -0.063040 0.354121 -0.151930 -0.109264 8 C 0.345442 5.192843 0.408942 -0.066931 0.026046 0.033804 9 H -0.063040 0.408942 0.505676 -0.007662 0.020685 0.003495 10 C 0.354121 -0.066931 -0.007662 4.537772 0.733395 0.310398 11 O -0.151930 0.026046 0.020685 0.733395 7.820955 -0.175163 12 C -0.109264 0.033804 0.003495 0.310398 -0.175163 5.643191 13 C 0.029918 -0.003651 -0.000431 -0.057700 0.025836 0.348844 14 C -0.001137 -0.000008 -0.000003 0.007916 0.003102 -0.065165 15 C 0.000385 -0.000001 0.000000 0.000190 0.000147 -0.023498 16 C 0.000007 0.000000 0.000000 0.000002 0.000000 -0.000990 17 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000095 18 C 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000471 19 C -0.000075 0.000002 0.000000 -0.000588 -0.000340 0.012906 20 H -0.000009 0.000000 0.000000 -0.000064 -0.000165 0.001793 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000011 24 H 0.000009 -0.000004 0.000000 0.000431 0.000021 0.001846 25 H 0.005950 -0.000572 -0.000126 -0.007852 0.032405 -0.094710 26 H -0.006253 -0.001487 -0.000125 -0.012486 0.002117 0.362566 27 H -0.062841 0.006785 -0.000072 -0.002971 0.000062 0.006383 28 H 0.007851 -0.003011 0.000038 0.000085 0.000004 0.000010 29 O -0.001765 0.012644 0.000031 -0.000010 0.000000 0.000000 30 H -0.000021 -0.000788 -0.000005 -0.000004 0.000000 0.000000 31 H -0.000004 0.002871 0.000005 0.000007 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000127 -0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000136 0.000000 -0.000003 0.000000 0.000000 0.000000 6 C -0.000498 0.000281 -0.000129 -0.000003 0.000000 0.000000 7 C 0.029918 -0.001137 0.000385 0.000007 0.000000 0.000000 8 C -0.003651 -0.000008 -0.000001 0.000000 0.000000 0.000000 9 H -0.000431 -0.000003 0.000000 0.000000 0.000000 0.000000 10 C -0.057700 0.007916 0.000190 0.000002 -0.000001 -0.000001 11 O 0.025836 0.003102 0.000147 0.000000 0.000000 -0.000001 12 C 0.348844 -0.065165 -0.023498 -0.000990 0.000095 -0.000471 13 C 5.123623 0.344709 -0.030532 0.006756 -0.000734 0.008887 14 C 0.344709 5.035876 0.430003 -0.059670 -0.027594 -0.063195 15 C -0.030532 0.430003 4.950077 0.508642 -0.064316 -0.030162 16 C 0.006756 -0.059670 0.508642 4.907719 0.492370 -0.064930 17 C -0.000734 -0.027594 -0.064316 0.492370 4.928148 0.494353 18 C 0.008887 -0.063195 -0.030162 -0.064930 0.494353 4.912510 19 C -0.039003 0.428326 -0.063129 -0.028119 -0.063768 0.500246 20 H 0.003628 -0.069136 0.004392 -0.000878 0.006572 -0.041828 21 H -0.000397 0.008637 -0.001199 0.006549 -0.052341 0.437007 22 H 0.000066 -0.001087 0.007221 -0.051665 0.438076 -0.051704 23 H -0.000112 0.008141 -0.053801 0.438071 -0.050402 0.006144 24 H -0.004666 -0.051830 0.427654 -0.041212 0.005984 -0.000604 25 H 0.427113 -0.040684 0.007308 -0.000025 -0.000111 0.000349 26 H -0.019685 -0.009447 0.001340 -0.000064 -0.000035 0.000019 27 H -0.000798 0.000123 0.000052 0.000001 0.000001 0.000000 28 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 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 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 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 6 C 0.000009 0.000001 0.000000 0.000000 0.000000 0.000065 7 C -0.000075 -0.000009 0.000000 0.000000 0.000000 0.000009 8 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000004 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000588 -0.000064 0.000000 0.000000 -0.000001 0.000431 11 O -0.000340 -0.000165 0.000000 0.000000 0.000000 0.000021 12 C 0.012906 0.001793 0.000007 -0.000001 -0.000011 0.001846 13 C -0.039003 0.003628 -0.000397 0.000066 -0.000112 -0.004666 14 C 0.428326 -0.069136 0.008637 -0.001087 0.008141 -0.051830 15 C -0.063129 0.004392 -0.001199 0.007221 -0.053801 0.427654 16 C -0.028119 -0.000878 0.006549 -0.051665 0.438071 -0.041212 17 C -0.063768 0.006572 -0.052341 0.438076 -0.050402 0.005984 18 C 0.500246 -0.041828 0.437007 -0.051704 0.006144 -0.000604 19 C 4.970531 0.437653 -0.051627 0.007218 -0.000977 0.003694 20 H 0.437653 0.560026 -0.008530 -0.000262 0.000065 -0.000304 21 H -0.051627 -0.008530 0.565682 -0.007929 -0.000274 0.000069 22 H 0.007218 -0.000262 -0.007929 0.562254 -0.007842 -0.000282 23 H -0.000977 0.000065 -0.000274 -0.007842 0.567445 -0.008194 24 H 0.003694 -0.000304 0.000069 -0.000282 -0.008194 0.566474 25 H -0.007430 0.001559 -0.000001 -0.000001 0.000013 0.000162 26 H 0.000713 0.000027 0.000000 0.000000 0.000022 0.002465 27 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000355 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 29 O 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 0.000019 -0.000477 0.327212 0.406351 2 O 0.000000 0.000000 0.000007 -0.000033 -0.038308 -0.032738 3 C -0.000016 -0.000081 -0.001521 0.010535 -0.120682 0.002169 4 C 0.000000 -0.000116 0.009217 -0.054104 0.401952 0.000687 5 C 0.000010 0.000480 -0.042634 0.425348 -0.045829 -0.001032 6 C -0.000305 0.003155 0.425488 -0.046087 0.004435 0.000090 7 C 0.005950 -0.006253 -0.062841 0.007851 -0.001765 -0.000021 8 C -0.000572 -0.001487 0.006785 -0.003011 0.012644 -0.000788 9 H -0.000126 -0.000125 -0.000072 0.000038 0.000031 -0.000005 10 C -0.007852 -0.012486 -0.002971 0.000085 -0.000010 -0.000004 11 O 0.032405 0.002117 0.000062 0.000004 0.000000 0.000000 12 C -0.094710 0.362566 0.006383 0.000010 0.000000 0.000000 13 C 0.427113 -0.019685 -0.000798 -0.000003 0.000000 0.000000 14 C -0.040684 -0.009447 0.000123 0.000000 0.000000 0.000000 15 C 0.007308 0.001340 0.000052 0.000000 0.000000 0.000000 16 C -0.000025 -0.000064 0.000001 0.000000 0.000000 0.000000 17 C -0.000111 -0.000035 0.000001 0.000000 0.000000 0.000000 18 C 0.000349 0.000019 0.000000 0.000000 0.000000 0.000000 19 C -0.007430 0.000713 -0.000001 0.000000 0.000000 0.000000 20 H 0.001559 0.000027 0.000000 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000013 0.000022 0.000000 0.000000 0.000000 0.000000 24 H 0.000162 0.002465 0.000355 -0.000001 0.000000 0.000000 25 H 0.525839 0.004449 -0.000092 0.000000 0.000000 0.000000 26 H 0.004449 0.526553 -0.005443 0.000023 0.000001 0.000000 27 H -0.000092 -0.005443 0.560573 -0.008179 -0.000102 0.000002 28 H 0.000000 0.000023 -0.008179 0.545497 0.001343 -0.000037 29 O 0.000000 0.000001 -0.000102 0.001343 7.798485 -0.031268 30 H 0.000000 0.000000 0.000002 -0.000037 -0.031268 0.626153 31 H 0.000000 0.000000 -0.000009 0.000072 -0.054221 -0.080808 31 1 C 0.392267 2 O -0.054780 3 C 0.005986 4 C 0.006456 5 C 0.002736 6 C -0.000210 7 C -0.000004 8 C 0.002871 9 H 0.000005 10 C 0.000007 11 O 0.000000 12 C 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 H 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 -0.000009 28 H 0.000072 29 O -0.054221 30 H -0.080808 31 H 0.687051 Mulliken charges: 1 1 C 0.122473 2 O -0.255185 3 C 0.161196 4 C 0.163202 5 C -0.192041 6 C -0.073969 7 C -0.002977 8 C -0.175050 9 H 0.154487 10 C 0.215004 11 O -0.346913 12 C -0.228548 13 C -0.161185 14 C 0.121846 15 C -0.070642 16 C -0.112561 17 C -0.106295 18 C -0.106616 19 C -0.106241 20 H 0.105459 21 H 0.104349 22 H 0.105938 23 H 0.101713 24 H 0.097863 25 H 0.146767 26 H 0.151292 27 H 0.115597 28 H 0.121127 29 O -0.253916 30 H 0.111249 31 H 0.092578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326300 2 O -0.255185 3 C 0.161196 4 C 0.163202 5 C -0.070914 6 C 0.041629 7 C -0.002977 8 C -0.020562 10 C 0.215004 11 O -0.346913 12 C -0.077256 13 C -0.014418 14 C 0.121846 15 C 0.027220 16 C -0.010847 17 C -0.000357 18 C -0.002268 19 C -0.000783 29 O -0.253916 Electronic spatial extent (au): = 8524.7906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0202 Y= 2.8917 Z= 0.2656 Tot= 2.9039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1992 YY= -109.6753 ZZ= -113.6408 XY= 0.1407 XZ= -0.7143 YZ= -1.1873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.3059 YY= -9.1702 ZZ= -13.1357 XY= 0.1407 XZ= -0.7143 YZ= -1.1873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.8278 YYY= 19.4227 ZZZ= -1.4680 XYY= 17.3977 XXY= -6.7999 XXZ= 8.7047 XZZ= -32.8360 YZZ= -4.0281 YYZ= 0.1360 XYZ= -8.4844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8512.4089 YYYY= -944.9270 ZZZZ= -162.5719 XXXY= 47.3974 XXXZ= 24.9076 YYYX= 2.7514 YYYZ= 0.8916 ZZZX= 10.1310 ZZZY= 0.4365 XXYY= -1856.3660 XXZZ= -1844.6143 YYZZ= -191.7759 XXYZ= -65.5730 YYXZ= -7.8616 ZZXY= -6.8838 N-N= 1.232883215769D+03 E-N=-4.428066784703D+03 KE= 8.378299836343D+02 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\CC-pVTZ\C16H12O3\BESSELMAN\26-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\C16H12O3 trans-3,4- methylenedioxychalcone\\0,1\C,0.0042330903,-0.0091075123,0.001002519\O ,0.02963794,0.0490707796,1.4193343672\C,1.3504210124,0.021425342,1.769 8502365\C,2.1139716735,-0.2719537237,0.6450816842\C,3.4782267555,-0.39 39445749,0.705480551\C,4.0691163807,-0.2149662569,1.9598973467\C,3.312 8644527,0.0788971038,3.088105194\C,1.9144812733,0.2072386446,2.9985923 599\H,1.3367661569,0.444350515,3.8795058502\C,3.922279981,0.3118936417 ,4.4320806828\O,3.265570951,0.821230136,5.3168964702\C,5.3292793508,-0 .105905536,4.6629194623\C,5.9363234955,0.2217913512,5.8049220189\C,7.3 006430017,-0.1162638823,6.2115762581\C,8.1439926406,-0.9239993143,5.44 34095089\C,9.4266637458,-1.2117979459,5.8714313359\C,9.8947962382,-0.6 995483144,7.0765237625\C,9.069080463,0.1008471166,7.850685243\C,7.7826 389612,0.387146077,7.4203007975\H,7.1349199292,1.0105678948,8.02378446 95\H,9.4251916736,0.5024577051,8.7894961953\H,10.8983891294,-0.9274706 752,7.4087916994\H,10.067073566,-1.8397117316,5.2670399918\H,7.7927145 614,-1.3363808723,4.5073798249\H,5.3562219186,0.8071743298,6.511894078 6\H,5.8311213018,-0.6892276192,3.9056826737\H,5.1444207731,-0.28010443 83,2.0302611156\H,4.0617022307,-0.6154461837,-0.1754593823\O,1.2969774 916,-0.4272885769,-0.4308717818\H,-0.7362049256,-0.7365055468,-0.32216 27173\H,-0.2050945453,0.9847717509,-0.4041855902\\Version=EM64L-G09Rev D.01\State=1-A\HF=-842.532346\RMSD=3.783e-09\RMSF=7.788e-06\Dipole=0.6 789806,-0.3521947,-0.8486707\Quadrupole=6.8111407,-8.6236747,1.812534, -1.980126,11.9692009,0.5560168\PG=C01 [X(C16H12O3)]\\@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 1 days 0 hours 34 minutes 1.4 seconds. File lengths (MBytes): RWF= 332 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 12:04:29 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-5066/567443/Gau-16993.chk" ----------------------------------------- C16H12O3 trans-3,4-methylenedioxychalcone ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0042330903,-0.0091075123,0.001002519 O,0,0.02963794,0.0490707796,1.4193343672 C,0,1.3504210124,0.021425342,1.7698502365 C,0,2.1139716735,-0.2719537237,0.6450816842 C,0,3.4782267555,-0.3939445749,0.705480551 C,0,4.0691163807,-0.2149662569,1.9598973467 C,0,3.3128644527,0.0788971038,3.088105194 C,0,1.9144812733,0.2072386446,2.9985923599 H,0,1.3367661569,0.444350515,3.8795058502 C,0,3.922279981,0.3118936417,4.4320806828 O,0,3.265570951,0.821230136,5.3168964702 C,0,5.3292793508,-0.105905536,4.6629194623 C,0,5.9363234955,0.2217913512,5.8049220189 C,0,7.3006430017,-0.1162638823,6.2115762581 C,0,8.1439926406,-0.9239993143,5.4434095089 C,0,9.4266637458,-1.2117979459,5.8714313359 C,0,9.8947962382,-0.6995483144,7.0765237625 C,0,9.069080463,0.1008471166,7.850685243 C,0,7.7826389612,0.387146077,7.4203007975 H,0,7.1349199292,1.0105678948,8.0237844695 H,0,9.4251916736,0.5024577051,8.7894961953 H,0,10.8983891294,-0.9274706752,7.4087916994 H,0,10.067073566,-1.8397117316,5.2670399918 H,0,7.7927145614,-1.3363808723,4.5073798249 H,0,5.3562219186,0.8071743298,6.5118940786 H,0,5.8311213018,-0.6892276192,3.9056826737 H,0,5.1444207731,-0.2801044383,2.0302611156 H,0,4.0617022307,-0.6154461837,-0.1754593823 O,0,1.2969774916,-0.4272885769,-0.4308717818 H,0,-0.7362049256,-0.7365055468,-0.3221627173 H,0,-0.2050945453,0.9847717509,-0.4041855902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4198 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3668 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3647 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.371 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.3599 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3981 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0796 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3896 calculate D2E/DX2 analytically ! ! R13 R(6,27) 1.0796 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4071 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.494 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.2139 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.4858 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3342 calculate D2E/DX2 analytically ! ! R20 R(12,26) 1.0796 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4632 calculate D2E/DX2 analytically ! ! R22 R(13,25) 1.0858 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3978 calculate D2E/DX2 analytically ! ! R24 R(14,19) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.3825 calculate D2E/DX2 analytically ! ! R26 R(15,24) 1.0815 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.3906 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0815 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3863 calculate D2E/DX2 analytically ! ! R30 R(17,22) 1.0815 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.3864 calculate D2E/DX2 analytically ! ! R32 R(18,21) 1.0814 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 107.3624 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 109.6687 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.6544 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 109.3467 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 109.1428 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 111.5685 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.8226 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 109.1113 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 128.8693 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 122.0031 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 121.9683 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 109.5205 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 128.4994 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 116.6589 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 121.3381 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 122.0029 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.7013 calculate D2E/DX2 analytically ! ! A18 A(5,6,27) 118.1457 calculate D2E/DX2 analytically ! ! A19 A(7,6,27) 120.1255 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.5619 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 122.7752 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 116.6404 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 117.1039 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 122.9074 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.9887 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 120.0314 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 118.8295 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 121.1344 calculate D2E/DX2 analytically ! ! A29 A(10,12,13) 119.656 calculate D2E/DX2 analytically ! ! A30 A(10,12,26) 118.8923 calculate D2E/DX2 analytically ! ! A31 A(13,12,26) 121.4386 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 127.2559 calculate D2E/DX2 analytically ! ! A33 A(12,13,25) 116.5285 calculate D2E/DX2 analytically ! ! A34 A(14,13,25) 116.2153 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 122.9118 calculate D2E/DX2 analytically ! ! A36 A(13,14,19) 118.6532 calculate D2E/DX2 analytically ! ! A37 A(15,14,19) 118.4349 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 120.66 calculate D2E/DX2 analytically ! ! A39 A(14,15,24) 120.0018 calculate D2E/DX2 analytically ! ! A40 A(16,15,24) 119.3368 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 120.2615 calculate D2E/DX2 analytically ! ! A42 A(15,16,23) 119.8169 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 119.9214 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 119.7432 calculate D2E/DX2 analytically ! ! A45 A(16,17,22) 120.0674 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 120.1891 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 119.9046 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 120.204 calculate D2E/DX2 analytically ! ! A49 A(19,18,21) 119.8915 calculate D2E/DX2 analytically ! ! A50 A(14,19,18) 120.9951 calculate D2E/DX2 analytically ! ! A51 A(14,19,20) 118.9419 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 120.0629 calculate D2E/DX2 analytically ! ! A53 A(1,29,4) 105.7583 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) 15.2712 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,3) 133.9802 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) -103.186 calculate D2E/DX2 analytically ! ! D4 D(2,1,29,4) -15.0894 calculate D2E/DX2 analytically ! ! D5 D(30,1,29,4) -134.0059 calculate D2E/DX2 analytically ! ! D6 D(31,1,29,4) 103.6979 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -9.7209 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 171.7466 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -178.5382 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,29) 0.31 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) 0.1145 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,29) 178.9627 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,7) 177.8673 calculate D2E/DX2 analytically ! ! D14 D(2,3,8,9) -2.2091 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,7) -0.4975 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,9) 179.4261 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.3059 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,28) -179.584 calculate D2E/DX2 analytically ! ! D19 D(29,4,5,6) -178.3069 calculate D2E/DX2 analytically ! ! D20 D(29,4,5,28) 1.8032 calculate D2E/DX2 analytically ! ! D21 D(3,4,29,1) 9.1963 calculate D2E/DX2 analytically ! ! D22 D(5,4,29,1) -172.0523 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.3313 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,27) -178.4267 calculate D2E/DX2 analytically ! ! D25 D(28,5,6,7) 179.5578 calculate D2E/DX2 analytically ! ! D26 D(28,5,6,27) 1.4624 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.0531 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -178.2704 calculate D2E/DX2 analytically ! ! D29 D(27,6,7,8) 178.0053 calculate D2E/DX2 analytically ! ! D30 D(27,6,7,10) -0.212 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.4641 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -179.4618 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 178.7873 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) -1.1387 calculate D2E/DX2 analytically ! ! D35 D(6,7,10,11) 165.2596 calculate D2E/DX2 analytically ! ! D36 D(6,7,10,12) -15.5235 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) -13.0231 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) 166.1938 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,13) 172.8165 calculate D2E/DX2 analytically ! ! D40 D(7,10,12,26) -8.4836 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,13) -7.9756 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,26) 170.7243 calculate D2E/DX2 analytically ! ! D43 D(10,12,13,14) 179.0778 calculate D2E/DX2 analytically ! ! D44 D(10,12,13,25) -1.1172 calculate D2E/DX2 analytically ! ! D45 D(26,12,13,14) 0.412 calculate D2E/DX2 analytically ! ! D46 D(26,12,13,25) -179.7831 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,15) -3.7755 calculate D2E/DX2 analytically ! ! D48 D(12,13,14,19) 176.3254 calculate D2E/DX2 analytically ! ! D49 D(25,13,14,15) 176.4191 calculate D2E/DX2 analytically ! ! D50 D(25,13,14,19) -3.4801 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,16) 179.8757 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,24) -0.5546 calculate D2E/DX2 analytically ! ! D53 D(19,14,15,16) -0.2249 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,24) 179.3447 calculate D2E/DX2 analytically ! ! D55 D(13,14,19,18) -179.8042 calculate D2E/DX2 analytically ! ! D56 D(13,14,19,20) 0.1416 calculate D2E/DX2 analytically ! ! D57 D(15,14,19,18) 0.2921 calculate D2E/DX2 analytically ! ! D58 D(15,14,19,20) -179.7621 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,17) 0.0311 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,23) 179.8947 calculate D2E/DX2 analytically ! ! D61 D(24,15,16,17) -179.5414 calculate D2E/DX2 analytically ! ! D62 D(24,15,16,23) 0.3221 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) 0.102 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,22) 179.9407 calculate D2E/DX2 analytically ! ! D65 D(23,16,17,18) -179.7615 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,22) 0.0772 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) -0.036 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,21) 179.9482 calculate D2E/DX2 analytically ! ! D69 D(22,17,18,19) -179.8745 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,21) 0.1097 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,14) -0.1643 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,20) 179.8905 calculate D2E/DX2 analytically ! ! D73 D(21,18,19,14) 179.8514 calculate D2E/DX2 analytically ! ! D74 D(21,18,19,20) -0.0938 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 0.004233 -0.009108 0.001003 2 8 0 0.029638 0.049071 1.419334 3 6 0 1.350421 0.021425 1.769850 4 6 0 2.113972 -0.271954 0.645082 5 6 0 3.478227 -0.393945 0.705481 6 6 0 4.069116 -0.214966 1.959897 7 6 0 3.312864 0.078897 3.088105 8 6 0 1.914481 0.207239 2.998592 9 1 0 1.336766 0.444351 3.879506 10 6 0 3.922280 0.311894 4.432081 11 8 0 3.265571 0.821230 5.316896 12 6 0 5.329279 -0.105906 4.662919 13 6 0 5.936323 0.221791 5.804922 14 6 0 7.300643 -0.116264 6.211576 15 6 0 8.143993 -0.923999 5.443410 16 6 0 9.426664 -1.211798 5.871431 17 6 0 9.894796 -0.699548 7.076524 18 6 0 9.069080 0.100847 7.850685 19 6 0 7.782639 0.387146 7.420301 20 1 0 7.134920 1.010568 8.023784 21 1 0 9.425192 0.502458 8.789496 22 1 0 10.898389 -0.927471 7.408792 23 1 0 10.067074 -1.839712 5.267040 24 1 0 7.792715 -1.336381 4.507380 25 1 0 5.356222 0.807174 6.511894 26 1 0 5.831121 -0.689228 3.905683 27 1 0 5.144421 -0.280104 2.030261 28 1 0 4.061702 -0.615446 -0.175459 29 8 0 1.296977 -0.427289 -0.430872 30 1 0 -0.736205 -0.736506 -0.322163 31 1 0 -0.205095 0.984772 -0.404186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419752 0.000000 3 C 2.223056 1.366782 0.000000 4 C 2.221469 2.246546 1.390750 0.000000 5 C 3.565532 3.549453 2.415155 1.371029 0.000000 6 C 4.516959 4.084031 2.735563 2.356815 1.398122 7 C 4.526035 3.683105 2.364801 2.743867 2.434712 8 C 3.561095 2.464083 1.364734 2.410069 2.839909 9 H 4.126022 2.813765 2.151674 3.402740 3.919570 10 C 5.923562 4.929339 3.712991 4.237006 3.818762 11 O 6.291623 5.124303 4.109626 4.934277 4.773576 12 C 7.078062 6.215389 4.921115 5.148669 4.378434 13 C 8.302318 7.358814 6.111665 6.440350 5.694355 14 C 9.582291 8.709789 7.426509 7.609971 6.708581 15 C 9.834252 9.109489 7.780841 7.733710 6.670705 16 C 11.166494 10.474495 9.141636 9.037339 7.920848 17 C 12.180433 11.396735 10.083994 10.103837 9.047428 18 C 11.991708 11.093984 9.826524 10.021639 9.086056 19 C 10.756700 9.809940 8.569409 8.858431 8.014167 20 H 10.781997 9.748244 8.576160 9.016653 8.300701 21 H 12.893944 11.949949 10.710217 10.972016 10.075775 22 H 13.206111 12.448172 11.129320 11.106010 10.013882 23 H 11.504044 10.914323 9.574664 9.331248 8.143155 24 H 9.095578 8.468817 7.130277 6.949710 5.827300 25 H 8.467692 7.408197 6.257062 6.789418 6.219646 26 H 7.047107 6.354858 5.014328 4.962140 3.983039 27 H 5.532889 5.161646 3.814861 3.332028 2.131714 28 H 4.106317 4.386627 3.397187 2.141245 1.079612 29 O 1.425685 2.292669 2.246637 1.359884 2.459727 30 H 1.087103 2.058266 3.050407 3.045468 4.351417 31 H 1.093522 2.062974 2.841496 2.838730 4.086450 6 7 8 9 10 6 C 0.000000 7 C 1.389649 0.000000 8 C 2.428909 1.407110 0.000000 9 H 3.403723 2.159823 1.079808 0.000000 10 C 2.531962 1.493969 2.469230 2.647218 0.000000 11 O 3.604002 2.349639 2.752628 2.434834 1.213915 12 C 2.984331 2.565175 3.811678 4.105689 1.485762 13 C 4.296677 3.779425 4.904173 4.991261 2.439095 14 C 5.341281 5.069175 6.280021 6.428115 3.842299 15 C 5.407606 5.467455 6.787020 7.117339 4.513654 16 C 6.707987 6.840420 8.166992 8.494530 5.889958 17 C 7.768734 7.735327 9.007620 9.207025 6.609618 18 C 7.733095 7.471056 8.645370 8.699250 6.182310 19 C 6.630897 6.232321 7.349772 7.354575 4.882366 20 H 6.904478 6.311660 7.290465 7.149422 4.869244 21 H 8.708941 8.369337 9.488545 9.462241 7.021782 22 H 8.765676 8.787565 10.072141 10.284084 7.685241 23 H 7.039352 7.351745 8.706355 9.130195 6.563920 24 H 4.648916 4.907791 6.262015 6.726403 4.207463 25 H 4.839637 4.053150 4.954674 4.818416 2.574319 26 H 2.667521 2.756822 4.119045 4.635182 2.218787 27 H 1.079571 2.145347 3.407004 4.294505 2.759135 28 H 2.172599 3.419609 3.919435 4.999119 4.702002 29 O 3.666826 4.086958 3.541915 4.397805 5.575564 30 H 5.345177 5.356283 4.352494 4.831734 6.738208 31 H 5.029626 5.039121 4.083633 4.584692 6.393548 11 12 13 14 15 11 O 0.000000 12 C 2.355028 0.000000 13 C 2.780362 1.334188 0.000000 14 C 4.238060 2.506934 1.463221 0.000000 15 C 5.182743 3.033324 2.513430 1.397768 0.000000 16 C 6.511511 4.412715 3.773868 2.415752 1.382489 17 C 7.025360 5.198254 4.258561 2.796066 2.404736 18 C 6.373363 4.918405 3.743520 2.420989 2.775081 19 C 5.001664 3.723604 2.458795 1.395262 2.399537 20 H 4.725987 3.975206 2.642376 2.140400 3.379218 21 H 7.078241 5.845959 4.599854 3.397381 3.856494 22 H 8.105177 6.263367 5.339972 3.877520 3.383702 23 H 7.303666 5.081116 4.647818 3.393458 2.137259 24 H 5.079924 2.758038 2.749128 2.152929 1.081483 25 H 2.408119 2.062316 1.085818 2.173408 3.451128 26 H 3.294701 1.079591 2.109060 2.793730 2.787310 27 H 3.942713 2.644883 3.889354 4.707391 4.589293 28 H 5.732699 5.027553 6.322985 7.178729 6.952121 29 O 6.202499 6.504572 7.799356 8.958954 9.035238 30 H 7.088000 7.876471 9.109453 10.376192 10.589376 31 H 6.693508 7.582508 8.766537 10.065619 10.370392 16 17 18 19 20 16 C 0.000000 17 C 1.390610 0.000000 18 C 2.401739 1.386278 0.000000 19 C 2.767388 2.400062 1.386409 0.000000 20 H 3.850146 3.382117 2.144419 1.082768 0.000000 21 H 3.384343 2.144673 1.081421 2.141488 2.467759 22 H 2.147160 1.081457 2.144546 3.381752 4.277606 23 H 1.081522 2.145666 3.381861 3.848905 4.931659 24 H 2.132123 3.380060 3.856478 3.384635 4.278547 25 H 4.588566 4.815358 4.009561 2.624714 2.343277 26 H 4.131001 5.154396 5.164460 4.161675 4.641978 27 H 5.827542 6.943109 7.030321 6.038042 6.445948 28 H 8.105759 9.307165 9.487144 8.517402 8.905964 29 O 10.316311 11.417425 11.369639 10.216067 10.374498 30 H 11.910937 12.952224 12.792194 11.566289 11.604383 31 H 11.703805 12.680920 12.447270 11.197483 11.176187 21 22 23 24 25 21 H 0.000000 22 H 2.474136 0.000000 23 H 4.278489 2.471916 0.000000 24 H 4.937897 4.269732 2.450129 0.000000 25 H 4.672990 5.876141 5.545069 3.814368 0.000000 26 H 6.179732 6.164879 4.595672 2.151440 3.042546 27 H 8.038947 7.902900 6.094393 3.776943 4.616500 28 H 10.506529 10.215601 8.196591 6.030687 6.958472 29 O 12.326698 12.405548 10.553470 8.210200 8.136545 30 H 13.704428 13.970251 12.213397 9.819715 9.284662 31 H 13.322868 13.710822 12.068883 9.668308 8.876482 26 27 28 29 30 26 H 0.000000 27 H 2.038663 0.000000 28 H 4.448821 2.479907 0.000000 29 O 6.279552 4.569645 2.782866 0.000000 30 H 7.810678 6.350115 4.801676 2.059433 0.000000 31 H 7.603495 6.011968 4.562737 2.061758 1.803220 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 -5.898036 0.094891 -0.016759 2 8 0 -4.992616 -0.939794 -0.370791 3 6 0 -3.742714 -0.433646 -0.147962 4 6 0 -3.843073 0.928584 0.113651 5 6 0 -2.738240 1.706434 0.346063 6 6 0 -1.497587 1.063397 0.301005 7 6 0 -1.389399 -0.297374 0.040769 8 6 0 -2.539223 -1.076011 -0.186363 9 1 0 -2.444991 -2.134287 -0.379128 10 6 0 -0.079712 -1.015975 0.024106 11 8 0 -0.051842 -2.229058 0.059360 12 6 0 1.172889 -0.220724 -0.053710 13 6 0 2.351889 -0.831830 0.074998 14 6 0 3.679069 -0.219383 0.007775 15 6 0 3.877598 1.132627 -0.286180 16 6 0 5.153145 1.663532 -0.335139 17 6 0 6.258402 0.855346 -0.092159 18 6 0 6.077567 -0.488113 0.197982 19 6 0 4.797642 -1.018855 0.245253 20 1 0 4.653533 -2.068218 0.469882 21 1 0 6.931843 -1.123589 0.387337 22 1 0 7.254850 1.273718 -0.132218 23 1 0 5.291106 2.711175 -0.565571 24 1 0 3.029116 1.773072 -0.484961 25 1 0 2.326245 -1.902751 0.252401 26 1 0 1.106014 0.841381 -0.235313 27 1 0 -0.613345 1.647819 0.506042 28 1 0 -2.828409 2.761848 0.554707 29 8 0 -5.149038 1.304993 0.068293 30 1 0 -6.658304 0.195319 -0.787278 31 1 0 -6.341009 -0.122001 0.959214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4798258 0.1258322 0.1166547 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 1232.8832157689 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= 3.10D-05 NBF= 738 NBsUse= 738 1.00D-06 EigRej= -1.00D+00 NBFU= 738 Initial guess from the checkpoint file: "/scratch/webmo-5066/567443/Gau-16993.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) = -842.532345968 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 0.35492483D+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= 2.34D+02 7.60D+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= 2.27D+01 7.94D-01. 93 vectors produced by pass 2 Test12= 4.62D-14 1.04D-09 XBig12= 5.18D-01 8.41D-02. 93 vectors produced by pass 3 Test12= 4.62D-14 1.04D-09 XBig12= 6.33D-03 7.63D-03. 93 vectors produced by pass 4 Test12= 4.62D-14 1.04D-09 XBig12= 4.74D-05 5.57D-04. 93 vectors produced by pass 5 Test12= 4.62D-14 1.04D-09 XBig12= 2.65D-07 3.95D-05. 84 vectors produced by pass 6 Test12= 4.62D-14 1.04D-09 XBig12= 1.46D-09 2.81D-06. 33 vectors produced by pass 7 Test12= 4.62D-14 1.04D-09 XBig12= 7.31D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 4.62D-14 1.04D-09 XBig12= 3.18D-14 1.29D-08. 3 vectors produced by pass 9 Test12= 4.62D-14 1.04D-09 XBig12= 3.65D-15 6.07D-09. 3 vectors produced by pass 10 Test12= 4.62D-14 1.04D-09 XBig12= 8.09D-15 8.79D-09. 3 vectors produced by pass 11 Test12= 4.62D-14 1.04D-09 XBig12= 2.32D-14 7.85D-09. 1 vectors produced by pass 12 Test12= 4.62D-14 1.04D-09 XBig12= 2.12D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 688 with 96 vectors. Isotropic polarizability for W= 0.000000 204.42 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 -- -19.68165 -19.67707 -19.60547 -10.66817 -10.62760 Alpha occ. eigenvalues -- -10.61814 -10.61222 -10.56209 -10.56145 -10.55992 Alpha occ. eigenvalues -- -10.55835 -10.55666 -10.55383 -10.55370 -10.55330 Alpha occ. eigenvalues -- -10.55288 -10.55197 -10.55106 -10.54589 -1.27038 Alpha occ. eigenvalues -- -1.17273 -1.16231 -0.98280 -0.98018 -0.91127 Alpha occ. eigenvalues -- -0.88193 -0.86589 -0.85674 -0.84332 -0.78955 Alpha occ. eigenvalues -- -0.74651 -0.72491 -0.71883 -0.70201 -0.67176 Alpha occ. eigenvalues -- -0.63433 -0.62146 -0.61397 -0.60693 -0.59605 Alpha occ. eigenvalues -- -0.57718 -0.54475 -0.53927 -0.52733 -0.52269 Alpha occ. eigenvalues -- -0.51506 -0.49873 -0.49805 -0.49251 -0.48296 Alpha occ. eigenvalues -- -0.48249 -0.47101 -0.46483 -0.45779 -0.45569 Alpha occ. eigenvalues -- -0.44660 -0.42084 -0.41524 -0.40648 -0.39359 Alpha occ. eigenvalues -- -0.37154 -0.32910 -0.32036 -0.31476 -0.29155 Alpha occ. eigenvalues -- -0.27645 Alpha virt. eigenvalues -- -0.05127 0.00427 0.01544 0.01946 0.06254 Alpha virt. eigenvalues -- 0.06511 0.07613 0.07907 0.09341 0.10370 Alpha virt. eigenvalues -- 0.11468 0.12063 0.12284 0.12593 0.13201 Alpha virt. eigenvalues -- 0.13560 0.14872 0.16792 0.17380 0.19216 Alpha virt. eigenvalues -- 0.19863 0.20190 0.21527 0.22833 0.24683 Alpha virt. eigenvalues -- 0.25257 0.25870 0.26788 0.26900 0.27661 Alpha virt. eigenvalues -- 0.28823 0.29282 0.29627 0.29928 0.31030 Alpha virt. eigenvalues -- 0.31192 0.31840 0.32255 0.33083 0.33710 Alpha virt. eigenvalues -- 0.34183 0.34654 0.35048 0.35550 0.36391 Alpha virt. eigenvalues -- 0.37065 0.37727 0.38184 0.38521 0.38735 Alpha virt. eigenvalues -- 0.39457 0.39809 0.40353 0.40816 0.41098 Alpha virt. eigenvalues -- 0.42357 0.42655 0.42903 0.43360 0.43550 Alpha virt. eigenvalues -- 0.43858 0.44517 0.45004 0.45225 0.45499 Alpha virt. eigenvalues -- 0.46114 0.46556 0.46717 0.47418 0.47932 Alpha virt. eigenvalues -- 0.48350 0.48770 0.48953 0.49088 0.49691 Alpha virt. eigenvalues -- 0.50406 0.51326 0.51860 0.52314 0.53796 Alpha virt. eigenvalues -- 0.54311 0.55386 0.55511 0.56267 0.57297 Alpha virt. eigenvalues -- 0.57368 0.57974 0.58418 0.59498 0.60042 Alpha virt. eigenvalues -- 0.60174 0.61398 0.62337 0.62970 0.64355 Alpha virt. eigenvalues -- 0.64934 0.66744 0.67050 0.67575 0.68447 Alpha virt. eigenvalues -- 0.69288 0.69983 0.70452 0.71006 0.71453 Alpha virt. eigenvalues -- 0.72086 0.72869 0.73572 0.73937 0.75170 Alpha virt. eigenvalues -- 0.75950 0.77008 0.77287 0.77720 0.78215 Alpha virt. eigenvalues -- 0.78856 0.79968 0.80517 0.80758 0.81581 Alpha virt. eigenvalues -- 0.81889 0.82248 0.82744 0.83356 0.84204 Alpha virt. eigenvalues -- 0.84901 0.86008 0.87001 0.87511 0.88659 Alpha virt. eigenvalues -- 0.89333 0.89806 0.89918 0.90446 0.91099 Alpha virt. eigenvalues -- 0.92242 0.93202 0.94343 0.94898 0.95600 Alpha virt. eigenvalues -- 0.96287 0.97041 0.98049 0.98204 0.98928 Alpha virt. eigenvalues -- 1.00725 1.01304 1.01854 1.02572 1.02645 Alpha virt. eigenvalues -- 1.03106 1.03954 1.04086 1.05264 1.05415 Alpha virt. eigenvalues -- 1.06683 1.07212 1.08421 1.08785 1.09684 Alpha virt. eigenvalues -- 1.10666 1.11281 1.11554 1.12506 1.13696 Alpha virt. eigenvalues -- 1.13996 1.14934 1.16326 1.17097 1.17652 Alpha virt. eigenvalues -- 1.17963 1.19726 1.20487 1.21677 1.22596 Alpha virt. eigenvalues -- 1.23380 1.24213 1.25517 1.26814 1.26981 Alpha virt. eigenvalues -- 1.28238 1.29021 1.29327 1.29883 1.30547 Alpha virt. eigenvalues -- 1.31158 1.31763 1.31884 1.32474 1.33078 Alpha virt. eigenvalues -- 1.34228 1.35288 1.35440 1.36765 1.37603 Alpha virt. eigenvalues -- 1.38747 1.39097 1.39680 1.40006 1.40433 Alpha virt. eigenvalues -- 1.41827 1.41894 1.43063 1.43674 1.44785 Alpha virt. eigenvalues -- 1.45676 1.45997 1.46600 1.47652 1.48516 Alpha virt. eigenvalues -- 1.49076 1.50529 1.51639 1.52574 1.53458 Alpha virt. eigenvalues -- 1.54032 1.55005 1.56554 1.57868 1.60203 Alpha virt. eigenvalues -- 1.61839 1.62779 1.63274 1.64238 1.65961 Alpha virt. eigenvalues -- 1.66895 1.70113 1.70737 1.73851 1.75137 Alpha virt. eigenvalues -- 1.76619 1.78155 1.80467 1.81399 1.83609 Alpha virt. eigenvalues -- 1.86086 1.89206 1.90894 1.92061 1.93141 Alpha virt. eigenvalues -- 1.94105 1.94487 1.95709 1.98850 2.00279 Alpha virt. eigenvalues -- 2.01799 2.02289 2.02977 2.03835 2.05799 Alpha virt. eigenvalues -- 2.07014 2.07098 2.10539 2.11082 2.12502 Alpha virt. eigenvalues -- 2.13402 2.14337 2.14926 2.16066 2.17098 Alpha virt. eigenvalues -- 2.19012 2.20375 2.21543 2.23232 2.23967 Alpha virt. eigenvalues -- 2.25088 2.26430 2.27049 2.28606 2.29380 Alpha virt. eigenvalues -- 2.29817 2.30082 2.31065 2.32648 2.33160 Alpha virt. eigenvalues -- 2.34268 2.35369 2.36667 2.38027 2.38654 Alpha virt. eigenvalues -- 2.39806 2.40305 2.40665 2.42816 2.43275 Alpha virt. eigenvalues -- 2.44713 2.45634 2.46031 2.46680 2.47485 Alpha virt. eigenvalues -- 2.48523 2.49106 2.49251 2.50866 2.52196 Alpha virt. eigenvalues -- 2.53117 2.53205 2.54378 2.55178 2.55916 Alpha virt. eigenvalues -- 2.56672 2.57733 2.59165 2.60017 2.61838 Alpha virt. eigenvalues -- 2.63659 2.64353 2.65604 2.66590 2.66658 Alpha virt. eigenvalues -- 2.67250 2.67898 2.68448 2.69172 2.70006 Alpha virt. eigenvalues -- 2.70460 2.70761 2.72166 2.72636 2.73042 Alpha virt. eigenvalues -- 2.73522 2.74330 2.75005 2.75470 2.75921 Alpha virt. eigenvalues -- 2.76818 2.77257 2.78967 2.79570 2.80435 Alpha virt. eigenvalues -- 2.81025 2.82104 2.82381 2.83494 2.84949 Alpha virt. eigenvalues -- 2.85394 2.86518 2.87919 2.88954 2.89439 Alpha virt. eigenvalues -- 2.90282 2.90636 2.90890 2.91769 2.92288 Alpha virt. eigenvalues -- 2.92952 2.93787 2.94008 2.94436 2.96012 Alpha virt. eigenvalues -- 2.96813 2.97257 2.98546 2.99034 2.99286 Alpha virt. eigenvalues -- 3.00013 3.01147 3.01797 3.01960 3.02720 Alpha virt. eigenvalues -- 3.02805 3.02937 3.03978 3.04105 3.04950 Alpha virt. eigenvalues -- 3.05703 3.06385 3.07166 3.07524 3.07877 Alpha virt. eigenvalues -- 3.08134 3.08891 3.09867 3.09978 3.10308 Alpha virt. eigenvalues -- 3.10857 3.11752 3.12538 3.12963 3.13633 Alpha virt. eigenvalues -- 3.14028 3.14312 3.15433 3.15800 3.16479 Alpha virt. eigenvalues -- 3.16875 3.18323 3.18799 3.19322 3.20346 Alpha virt. eigenvalues -- 3.20909 3.22415 3.22829 3.24168 3.24787 Alpha virt. eigenvalues -- 3.25647 3.26000 3.26296 3.27284 3.27894 Alpha virt. eigenvalues -- 3.28826 3.30304 3.30806 3.32011 3.32527 Alpha virt. eigenvalues -- 3.32756 3.33482 3.33786 3.34428 3.35165 Alpha virt. eigenvalues -- 3.35340 3.36294 3.36564 3.36880 3.37373 Alpha virt. eigenvalues -- 3.38625 3.39198 3.39806 3.40288 3.40857 Alpha virt. eigenvalues -- 3.41668 3.43145 3.43603 3.44156 3.44956 Alpha virt. eigenvalues -- 3.46518 3.47616 3.47885 3.48520 3.49579 Alpha virt. eigenvalues -- 3.50421 3.51626 3.53175 3.53365 3.54055 Alpha virt. eigenvalues -- 3.54529 3.55892 3.58008 3.58381 3.59834 Alpha virt. eigenvalues -- 3.61135 3.61981 3.63539 3.64295 3.64781 Alpha virt. eigenvalues -- 3.64896 3.65499 3.66250 3.67165 3.68515 Alpha virt. eigenvalues -- 3.69181 3.69520 3.70870 3.72787 3.73431 Alpha virt. eigenvalues -- 3.73804 3.74385 3.74667 3.76013 3.76323 Alpha virt. eigenvalues -- 3.77297 3.78035 3.78929 3.79727 3.80192 Alpha virt. eigenvalues -- 3.80504 3.81899 3.82253 3.83229 3.84204 Alpha virt. eigenvalues -- 3.84898 3.85387 3.85646 3.87169 3.88825 Alpha virt. eigenvalues -- 3.89598 3.90620 3.90998 3.91679 3.92671 Alpha virt. eigenvalues -- 3.94047 3.94505 3.96183 3.97278 3.97532 Alpha virt. eigenvalues -- 3.98291 3.98744 3.99762 4.00280 4.01404 Alpha virt. eigenvalues -- 4.02123 4.03984 4.04696 4.05365 4.06055 Alpha virt. eigenvalues -- 4.06704 4.08173 4.09640 4.10186 4.10898 Alpha virt. eigenvalues -- 4.11554 4.13068 4.14343 4.14630 4.16116 Alpha virt. eigenvalues -- 4.16534 4.17548 4.17854 4.18271 4.19254 Alpha virt. eigenvalues -- 4.20731 4.21354 4.22117 4.22618 4.23656 Alpha virt. eigenvalues -- 4.24022 4.25044 4.25791 4.26539 4.27031 Alpha virt. eigenvalues -- 4.28328 4.28810 4.29443 4.29550 4.29983 Alpha virt. eigenvalues -- 4.31255 4.32404 4.33492 4.34102 4.36104 Alpha virt. eigenvalues -- 4.36459 4.37407 4.39068 4.39606 4.42410 Alpha virt. eigenvalues -- 4.43408 4.45185 4.48949 4.49930 4.51867 Alpha virt. eigenvalues -- 4.52094 4.54865 4.57566 4.60704 4.61552 Alpha virt. eigenvalues -- 4.62710 4.64350 4.65682 4.66694 4.67544 Alpha virt. eigenvalues -- 4.68670 4.69766 4.70325 4.72242 4.73797 Alpha virt. eigenvalues -- 4.74560 4.74782 4.75623 4.77385 4.77885 Alpha virt. eigenvalues -- 4.80874 4.83173 4.84819 4.85924 4.86904 Alpha virt. eigenvalues -- 4.88456 4.90041 4.91828 4.92909 4.94445 Alpha virt. eigenvalues -- 4.94644 4.95211 4.96278 4.97092 4.98348 Alpha virt. eigenvalues -- 4.99751 5.00119 5.02298 5.03894 5.05826 Alpha virt. eigenvalues -- 5.07736 5.09425 5.11956 5.12172 5.13594 Alpha virt. eigenvalues -- 5.14628 5.17399 5.21642 5.23424 5.25158 Alpha virt. eigenvalues -- 5.25882 5.27241 5.33820 5.35756 5.36283 Alpha virt. eigenvalues -- 5.37081 5.38995 5.42742 5.46241 5.47853 Alpha virt. eigenvalues -- 5.50065 5.55632 5.55978 5.59057 5.60706 Alpha virt. eigenvalues -- 5.64398 5.65246 5.66457 5.67550 5.70591 Alpha virt. eigenvalues -- 5.71505 5.74346 5.77620 5.78834 5.80152 Alpha virt. eigenvalues -- 5.83424 5.85389 5.86621 5.89600 5.92408 Alpha virt. eigenvalues -- 5.96780 5.99496 6.01931 6.03642 6.10457 Alpha virt. eigenvalues -- 6.11576 6.12786 6.16603 6.18086 6.22254 Alpha virt. eigenvalues -- 6.27886 6.33156 6.39684 6.41563 6.42268 Alpha virt. eigenvalues -- 6.52905 6.58140 6.68054 6.72667 6.74520 Alpha virt. eigenvalues -- 6.75047 6.80240 6.84383 6.86555 6.87966 Alpha virt. eigenvalues -- 6.97505 7.02990 7.07136 7.13330 7.16797 Alpha virt. eigenvalues -- 7.19721 7.26542 7.48235 8.51775 9.19137 Alpha virt. eigenvalues -- 10.90912 11.13943 11.62499 11.86266 12.04595 Alpha virt. eigenvalues -- 12.40979 12.47458 12.78582 12.90491 12.93765 Alpha virt. eigenvalues -- 13.23329 13.33285 13.74845 13.94592 14.73553 Alpha virt. eigenvalues -- 15.47906 15.57147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536168 0.336385 -0.065018 -0.063962 0.005698 -0.000934 2 O 0.336385 7.801876 0.386416 -0.117459 0.009481 -0.000345 3 C -0.065018 0.386416 5.112475 0.284826 0.010497 -0.051684 4 C -0.063962 -0.117459 0.284826 5.056886 0.395768 -0.043390 5 C 0.005698 0.009481 0.010497 0.395768 5.046667 0.470415 6 C -0.000934 -0.000345 -0.051684 -0.043390 0.470415 4.986533 7 C -0.000715 0.002315 -0.065473 -0.062039 -0.047858 0.429318 8 C 0.004936 -0.038952 0.357622 0.012000 -0.041374 -0.072108 9 H -0.000436 0.001451 -0.037596 0.011381 -0.002249 0.005552 10 C 0.000031 -0.000136 0.004975 -0.001242 0.007388 -0.014067 11 O 0.000000 0.000002 0.005053 0.000089 -0.000134 0.004727 12 C -0.000001 0.000002 0.000451 -0.000160 -0.001474 -0.026340 13 C 0.000000 0.000000 -0.000127 0.000005 0.000136 -0.000498 14 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000281 15 C 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000129 16 C 0.000000 0.000000 0.000000 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 0.000009 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 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 0.000001 0.000005 0.000065 25 H 0.000000 0.000000 -0.000016 0.000000 0.000010 -0.000305 26 H 0.000000 0.000000 -0.000081 -0.000116 0.000480 0.003155 27 H 0.000019 0.000007 -0.001521 0.009217 -0.042634 0.425488 28 H -0.000477 -0.000033 0.010535 -0.054104 0.425348 -0.046087 29 O 0.327212 -0.038308 -0.120682 0.401951 -0.045829 0.004435 30 H 0.406351 -0.032738 0.002169 0.000687 -0.001032 0.000090 31 H 0.392267 -0.054780 0.005987 0.006456 0.002736 -0.000210 7 8 9 10 11 12 1 C -0.000715 0.004936 -0.000436 0.000031 0.000000 -0.000001 2 O 0.002315 -0.038952 0.001451 -0.000136 0.000002 0.000002 3 C -0.065473 0.357622 -0.037596 0.004975 0.005053 0.000451 4 C -0.062039 0.012000 0.011381 -0.001242 0.000089 -0.000160 5 C -0.047858 -0.041374 -0.002249 0.007388 -0.000134 -0.001474 6 C 0.429318 -0.072108 0.005552 -0.014067 0.004727 -0.026340 7 C 5.400083 0.345442 -0.063040 0.354121 -0.151930 -0.109264 8 C 0.345442 5.192842 0.408942 -0.066931 0.026046 0.033804 9 H -0.063040 0.408942 0.505676 -0.007662 0.020685 0.003495 10 C 0.354121 -0.066931 -0.007662 4.537772 0.733395 0.310398 11 O -0.151930 0.026046 0.020685 0.733395 7.820956 -0.175163 12 C -0.109264 0.033804 0.003495 0.310398 -0.175163 5.643191 13 C 0.029918 -0.003651 -0.000431 -0.057700 0.025836 0.348844 14 C -0.001137 -0.000008 -0.000003 0.007916 0.003102 -0.065165 15 C 0.000385 -0.000001 0.000000 0.000190 0.000147 -0.023498 16 C 0.000007 0.000000 0.000000 0.000002 0.000000 -0.000990 17 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000095 18 C 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000471 19 C -0.000075 0.000002 0.000000 -0.000588 -0.000340 0.012907 20 H -0.000009 0.000000 0.000000 -0.000064 -0.000165 0.001793 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000011 24 H 0.000009 -0.000004 0.000000 0.000431 0.000021 0.001846 25 H 0.005950 -0.000572 -0.000126 -0.007852 0.032405 -0.094710 26 H -0.006253 -0.001487 -0.000125 -0.012486 0.002117 0.362566 27 H -0.062841 0.006785 -0.000072 -0.002971 0.000062 0.006383 28 H 0.007851 -0.003011 0.000038 0.000085 0.000004 0.000010 29 O -0.001765 0.012644 0.000031 -0.000010 0.000000 0.000000 30 H -0.000021 -0.000788 -0.000005 -0.000004 0.000000 0.000000 31 H -0.000004 0.002871 0.000005 0.000007 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000127 -0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000136 0.000000 -0.000003 0.000000 0.000000 0.000000 6 C -0.000498 0.000281 -0.000129 -0.000003 0.000000 0.000000 7 C 0.029918 -0.001137 0.000385 0.000007 0.000000 0.000000 8 C -0.003651 -0.000008 -0.000001 0.000000 0.000000 0.000000 9 H -0.000431 -0.000003 0.000000 0.000000 0.000000 0.000000 10 C -0.057700 0.007916 0.000190 0.000002 -0.000001 -0.000001 11 O 0.025836 0.003102 0.000147 0.000000 0.000000 -0.000001 12 C 0.348844 -0.065165 -0.023498 -0.000990 0.000095 -0.000471 13 C 5.123624 0.344709 -0.030532 0.006756 -0.000734 0.008887 14 C 0.344709 5.035876 0.430003 -0.059670 -0.027595 -0.063195 15 C -0.030532 0.430003 4.950077 0.508642 -0.064316 -0.030162 16 C 0.006756 -0.059670 0.508642 4.907718 0.492370 -0.064930 17 C -0.000734 -0.027595 -0.064316 0.492370 4.928148 0.494353 18 C 0.008887 -0.063195 -0.030162 -0.064930 0.494353 4.912510 19 C -0.039003 0.428326 -0.063129 -0.028119 -0.063768 0.500246 20 H 0.003628 -0.069136 0.004392 -0.000878 0.006572 -0.041828 21 H -0.000397 0.008637 -0.001199 0.006549 -0.052341 0.437007 22 H 0.000066 -0.001087 0.007221 -0.051665 0.438076 -0.051704 23 H -0.000112 0.008141 -0.053801 0.438071 -0.050402 0.006144 24 H -0.004666 -0.051830 0.427654 -0.041212 0.005984 -0.000604 25 H 0.427113 -0.040684 0.007308 -0.000025 -0.000111 0.000349 26 H -0.019685 -0.009447 0.001340 -0.000064 -0.000035 0.000019 27 H -0.000798 0.000123 0.000052 0.000001 0.000001 0.000000 28 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 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 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 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 6 C 0.000009 0.000001 0.000000 0.000000 0.000000 0.000065 7 C -0.000075 -0.000009 0.000000 0.000000 0.000000 0.000009 8 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000004 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000588 -0.000064 0.000000 0.000000 -0.000001 0.000431 11 O -0.000340 -0.000165 0.000000 0.000000 0.000000 0.000021 12 C 0.012907 0.001793 0.000007 -0.000001 -0.000011 0.001846 13 C -0.039003 0.003628 -0.000397 0.000066 -0.000112 -0.004666 14 C 0.428326 -0.069136 0.008637 -0.001087 0.008141 -0.051830 15 C -0.063129 0.004392 -0.001199 0.007221 -0.053801 0.427654 16 C -0.028119 -0.000878 0.006549 -0.051665 0.438071 -0.041212 17 C -0.063768 0.006572 -0.052341 0.438076 -0.050402 0.005984 18 C 0.500246 -0.041828 0.437007 -0.051704 0.006144 -0.000604 19 C 4.970531 0.437653 -0.051627 0.007218 -0.000977 0.003694 20 H 0.437653 0.560026 -0.008530 -0.000262 0.000065 -0.000304 21 H -0.051627 -0.008530 0.565682 -0.007929 -0.000274 0.000069 22 H 0.007218 -0.000262 -0.007929 0.562254 -0.007842 -0.000282 23 H -0.000977 0.000065 -0.000274 -0.007842 0.567446 -0.008194 24 H 0.003694 -0.000304 0.000069 -0.000282 -0.008194 0.566474 25 H -0.007430 0.001559 -0.000001 -0.000001 0.000013 0.000162 26 H 0.000713 0.000027 0.000000 0.000000 0.000022 0.002465 27 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000355 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 29 O 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 0.000019 -0.000477 0.327212 0.406351 2 O 0.000000 0.000000 0.000007 -0.000033 -0.038308 -0.032738 3 C -0.000016 -0.000081 -0.001521 0.010535 -0.120682 0.002169 4 C 0.000000 -0.000116 0.009217 -0.054104 0.401951 0.000687 5 C 0.000010 0.000480 -0.042634 0.425348 -0.045829 -0.001032 6 C -0.000305 0.003155 0.425488 -0.046087 0.004435 0.000090 7 C 0.005950 -0.006253 -0.062841 0.007851 -0.001765 -0.000021 8 C -0.000572 -0.001487 0.006785 -0.003011 0.012644 -0.000788 9 H -0.000126 -0.000125 -0.000072 0.000038 0.000031 -0.000005 10 C -0.007852 -0.012486 -0.002971 0.000085 -0.000010 -0.000004 11 O 0.032405 0.002117 0.000062 0.000004 0.000000 0.000000 12 C -0.094710 0.362566 0.006383 0.000010 0.000000 0.000000 13 C 0.427113 -0.019685 -0.000798 -0.000003 0.000000 0.000000 14 C -0.040684 -0.009447 0.000123 0.000000 0.000000 0.000000 15 C 0.007308 0.001340 0.000052 0.000000 0.000000 0.000000 16 C -0.000025 -0.000064 0.000001 0.000000 0.000000 0.000000 17 C -0.000111 -0.000035 0.000001 0.000000 0.000000 0.000000 18 C 0.000349 0.000019 0.000000 0.000000 0.000000 0.000000 19 C -0.007430 0.000713 -0.000001 0.000000 0.000000 0.000000 20 H 0.001559 0.000027 0.000000 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000013 0.000022 0.000000 0.000000 0.000000 0.000000 24 H 0.000162 0.002465 0.000355 -0.000001 0.000000 0.000000 25 H 0.525839 0.004449 -0.000092 0.000000 0.000000 0.000000 26 H 0.004449 0.526553 -0.005443 0.000023 0.000001 0.000000 27 H -0.000092 -0.005443 0.560573 -0.008179 -0.000102 0.000002 28 H 0.000000 0.000023 -0.008179 0.545497 0.001343 -0.000037 29 O 0.000000 0.000001 -0.000102 0.001343 7.798485 -0.031268 30 H 0.000000 0.000000 0.000002 -0.000037 -0.031268 0.626153 31 H 0.000000 0.000000 -0.000009 0.000072 -0.054221 -0.080808 31 1 C 0.392267 2 O -0.054780 3 C 0.005987 4 C 0.006456 5 C 0.002736 6 C -0.000210 7 C -0.000004 8 C 0.002871 9 H 0.000005 10 C 0.000007 11 O 0.000000 12 C 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 H 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 -0.000009 28 H 0.000072 29 O -0.054221 30 H -0.080808 31 H 0.687051 Mulliken charges: 1 1 C 0.122473 2 O -0.255185 3 C 0.161195 4 C 0.163201 5 C -0.192041 6 C -0.073968 7 C -0.002976 8 C -0.175049 9 H 0.154487 10 C 0.215004 11 O -0.346914 12 C -0.228547 13 C -0.161185 14 C 0.121846 15 C -0.070642 16 C -0.112560 17 C -0.106295 18 C -0.106616 19 C -0.106242 20 H 0.105459 21 H 0.104349 22 H 0.105938 23 H 0.101713 24 H 0.097862 25 H 0.146767 26 H 0.151291 27 H 0.115597 28 H 0.121127 29 O -0.253916 30 H 0.111249 31 H 0.092578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326300 2 O -0.255185 3 C 0.161195 4 C 0.163201 5 C -0.070914 6 C 0.041629 7 C -0.002976 8 C -0.020562 10 C 0.215004 11 O -0.346914 12 C -0.077256 13 C -0.014418 14 C 0.121846 15 C 0.027220 16 C -0.010846 17 C -0.000358 18 C -0.002267 19 C -0.000783 29 O -0.253916 APT charges: 1 1 C 0.906759 2 O -0.853070 3 C 0.401684 4 C 0.605288 5 C -0.141022 6 C -0.018712 7 C -0.404871 8 C 0.007357 9 H 0.123644 10 C 1.425875 11 O -0.867051 12 C -0.644293 13 C 0.367934 14 C -0.078128 15 C -0.059377 16 C -0.074193 17 C -0.053518 18 C -0.037595 19 C -0.040553 20 H 0.054120 21 H 0.036511 22 H 0.041965 23 H 0.037662 24 H 0.048825 25 H 0.064700 26 H 0.062040 27 H 0.059643 28 H 0.068213 29 O -0.952678 30 H -0.025771 31 H -0.061389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.819599 2 O -0.853070 3 C 0.401684 4 C 0.605288 5 C -0.072809 6 C 0.040931 7 C -0.404871 8 C 0.131001 10 C 1.425875 11 O -0.867051 12 C -0.582252 13 C 0.432634 14 C -0.078128 15 C -0.010552 16 C -0.036532 17 C -0.011553 18 C -0.001084 19 C 0.013567 29 O -0.952678 Electronic spatial extent (au): = 8524.7908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0202 Y= 2.8917 Z= 0.2656 Tot= 2.9039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1994 YY= -109.6753 ZZ= -113.6408 XY= 0.1408 XZ= -0.7143 YZ= -1.1873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.3058 YY= -9.1701 ZZ= -13.1357 XY= 0.1408 XZ= -0.7143 YZ= -1.1873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.8280 YYY= 19.4227 ZZZ= -1.4680 XYY= 17.3977 XXY= -6.7998 XXZ= 8.7047 XZZ= -32.8361 YZZ= -4.0281 YYZ= 0.1360 XYZ= -8.4844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8512.4138 YYYY= -944.9272 ZZZZ= -162.5719 XXXY= 47.3977 XXXZ= 24.9077 YYYX= 2.7514 YYYZ= 0.8916 ZZZX= 10.1310 ZZZY= 0.4365 XXYY= -1856.3662 XXZZ= -1844.6144 YYZZ= -191.7759 XXYZ= -65.5730 YYXZ= -7.8615 ZZXY= -6.8838 N-N= 1.232883215769D+03 E-N=-4.428066774258D+03 KE= 8.378299821019D+02 Exact polarizability: 340.995 -0.506 178.731 3.429 -2.465 93.531 Approx polarizability: 341.765 -5.065 263.553 6.665 -2.381 136.249 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 --- -0.0001 0.0006 0.0008 6.5592 8.7716 15.0839 Low frequencies --- 19.7164 31.6985 53.2914 Diagonal vibrational polarizability: 51.0751514 9.9889617 65.8402550 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 -- 18.0807 31.1721 53.2555 Red. masses -- 4.2647 5.6874 5.5472 Frc consts -- 0.0008 0.0033 0.0093 IR Inten -- 0.4428 0.1977 0.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 -0.01 -0.03 0.19 -0.04 -0.16 -0.01 2 8 0.01 -0.02 -0.02 -0.03 -0.06 0.26 0.02 -0.10 -0.03 3 6 0.00 -0.01 0.00 -0.02 -0.02 0.09 -0.01 -0.02 -0.01 4 6 -0.01 0.00 -0.05 -0.01 0.01 -0.05 -0.09 -0.03 0.02 5 6 -0.02 0.01 -0.05 0.00 0.04 -0.24 -0.14 0.03 0.04 6 6 -0.02 0.02 0.00 0.01 0.05 -0.26 -0.10 0.10 0.03 7 6 0.00 0.01 0.05 0.00 0.02 -0.12 -0.02 0.11 0.01 8 6 0.01 0.00 0.05 -0.01 -0.01 0.06 0.03 0.05 -0.02 9 1 0.02 -0.01 0.09 -0.01 -0.03 0.17 0.09 0.06 -0.03 10 6 0.00 0.01 0.10 0.00 0.03 -0.13 0.01 0.16 0.02 11 8 0.00 0.02 0.15 0.00 0.02 -0.14 0.03 0.16 -0.05 12 6 0.00 0.02 0.08 0.01 0.02 -0.11 0.01 0.18 0.10 13 6 0.00 0.02 0.06 0.00 0.01 -0.06 -0.01 0.12 -0.02 14 6 0.00 0.01 0.03 0.01 0.00 0.01 0.03 0.03 -0.01 15 6 0.00 0.05 0.22 0.03 0.02 0.11 0.13 0.00 -0.05 16 6 0.00 0.03 0.16 0.04 0.01 0.17 0.18 -0.10 -0.06 17 6 0.01 -0.03 -0.09 0.02 -0.02 0.13 0.11 -0.17 -0.02 18 6 0.02 -0.07 -0.27 0.00 -0.04 0.03 0.01 -0.15 0.03 19 6 0.01 -0.05 -0.21 -0.01 -0.03 -0.03 -0.03 -0.05 0.03 20 1 0.02 -0.08 -0.35 -0.02 -0.04 -0.10 -0.12 -0.03 0.06 21 1 0.03 -0.11 -0.47 -0.01 -0.06 0.00 -0.04 -0.21 0.06 22 1 0.02 -0.04 -0.14 0.03 -0.03 0.18 0.15 -0.25 -0.03 23 1 0.00 0.07 0.31 0.05 0.03 0.26 0.26 -0.12 -0.11 24 1 -0.01 0.10 0.42 0.04 0.05 0.15 0.18 0.05 -0.10 25 1 0.00 0.01 0.04 -0.02 0.01 -0.06 -0.06 0.10 -0.14 26 1 -0.01 0.01 0.07 0.03 0.02 -0.12 0.03 0.20 0.24 27 1 -0.02 0.03 0.00 0.01 0.09 -0.40 -0.13 0.15 0.05 28 1 -0.03 0.02 -0.09 0.01 0.07 -0.35 -0.20 0.02 0.05 29 8 -0.01 -0.01 -0.10 -0.02 -0.01 0.02 -0.12 -0.12 0.02 30 1 0.01 -0.05 -0.09 -0.05 -0.11 0.21 -0.05 -0.19 -0.01 31 1 -0.02 0.02 -0.07 0.03 0.08 0.23 -0.03 -0.21 -0.02 4 5 6 A A A Frequencies -- 70.3684 96.9630 113.6743 Red. masses -- 3.1993 6.5273 2.9887 Frc consts -- 0.0093 0.0362 0.0228 IR Inten -- 0.1819 0.8163 4.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 0.01 -0.04 0.06 0.04 -0.06 0.23 2 8 0.01 -0.02 0.05 0.01 0.01 -0.08 0.01 0.03 -0.11 3 6 0.00 0.00 0.06 0.00 0.01 -0.06 0.01 0.03 -0.10 4 6 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.02 -0.05 5 6 -0.01 0.02 -0.02 -0.01 0.00 0.03 -0.01 0.03 -0.06 6 6 -0.01 0.02 0.05 0.00 0.01 -0.01 0.00 0.04 -0.06 7 6 0.00 0.01 0.11 0.00 0.02 -0.05 0.01 0.04 -0.06 8 6 0.01 0.00 0.12 0.01 0.02 -0.07 0.02 0.04 -0.12 9 1 0.01 -0.01 0.16 0.01 0.02 -0.09 0.03 0.04 -0.13 10 6 0.00 0.00 0.07 0.00 0.02 0.04 0.00 0.01 0.05 11 8 -0.01 0.00 -0.07 0.00 0.03 0.39 -0.04 0.01 0.03 12 6 0.01 -0.01 0.18 -0.01 0.00 -0.24 0.02 -0.02 0.18 13 6 0.02 -0.07 -0.19 -0.01 0.01 -0.22 0.02 -0.07 0.02 14 6 0.01 -0.05 -0.13 0.00 -0.01 -0.21 0.01 -0.05 0.02 15 6 -0.01 -0.04 -0.09 0.04 0.00 -0.11 -0.04 -0.05 0.01 16 6 -0.03 0.01 0.03 0.04 0.01 0.11 -0.06 0.00 -0.01 17 6 -0.02 0.05 0.11 0.01 0.00 0.22 -0.03 0.04 -0.02 18 6 0.00 0.03 0.05 -0.02 -0.02 0.08 0.02 0.03 -0.01 19 6 0.02 -0.02 -0.09 -0.03 -0.03 -0.14 0.03 -0.01 0.00 20 1 0.04 -0.03 -0.14 -0.06 -0.04 -0.21 0.07 -0.02 0.00 21 1 0.01 0.06 0.10 -0.05 -0.03 0.16 0.04 0.06 -0.02 22 1 -0.03 0.09 0.21 0.01 0.02 0.42 -0.04 0.07 -0.03 23 1 -0.05 0.02 0.06 0.07 0.03 0.22 -0.10 0.00 -0.03 24 1 -0.02 -0.07 -0.18 0.06 0.02 -0.15 -0.06 -0.08 -0.01 25 1 0.03 -0.13 -0.52 -0.02 0.03 -0.09 0.02 -0.10 -0.15 26 1 0.03 0.06 0.56 -0.03 -0.02 -0.39 0.05 0.01 0.36 27 1 -0.02 0.04 0.03 0.00 0.00 0.01 -0.01 0.04 -0.03 28 1 -0.01 0.03 -0.09 -0.02 -0.02 0.09 -0.01 0.02 -0.04 29 8 0.00 0.02 -0.10 -0.02 -0.02 0.07 -0.02 -0.01 0.02 30 1 0.04 -0.03 -0.12 -0.05 -0.01 0.12 -0.21 -0.10 0.48 31 1 -0.06 0.08 -0.09 0.09 -0.11 0.08 0.39 -0.13 0.37 7 8 9 A A A Frequencies -- 142.7608 180.2620 205.1398 Red. masses -- 3.5117 5.3207 6.2415 Frc consts -- 0.0422 0.1019 0.1548 IR Inten -- 7.1251 2.3376 1.8713 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.18 0.09 -0.14 -0.02 0.12 0.00 -0.02 2 8 -0.02 0.03 -0.07 0.16 -0.07 -0.01 0.11 -0.02 0.01 3 6 -0.01 -0.02 0.02 0.10 0.03 0.06 0.11 -0.03 -0.03 4 6 0.01 0.00 -0.05 0.02 0.03 0.02 0.14 -0.03 -0.01 5 6 0.01 -0.03 0.04 -0.02 0.09 0.07 0.13 -0.01 -0.05 6 6 -0.01 -0.06 0.13 0.02 0.15 0.08 0.11 -0.02 -0.05 7 6 -0.02 -0.06 0.11 0.06 0.16 0.07 0.06 -0.03 -0.02 8 6 -0.02 -0.05 0.09 0.12 0.10 0.09 0.09 -0.05 -0.03 9 1 -0.03 -0.05 0.09 0.19 0.11 0.09 0.10 -0.05 -0.01 10 6 0.00 -0.02 -0.01 0.01 0.09 -0.06 0.02 0.03 0.03 11 8 0.04 -0.02 -0.07 -0.08 0.08 -0.05 0.12 0.02 0.01 12 6 -0.04 0.03 -0.09 0.04 -0.03 -0.20 -0.09 0.14 0.11 13 6 -0.03 0.08 -0.02 -0.03 -0.09 0.04 -0.12 0.10 -0.03 14 6 -0.02 0.06 -0.02 -0.03 -0.12 0.02 -0.17 0.09 -0.01 15 6 0.03 0.06 -0.01 -0.12 -0.11 0.02 -0.13 0.08 -0.02 16 6 0.05 0.00 0.01 -0.16 -0.03 0.01 -0.09 -0.02 -0.01 17 6 0.02 -0.04 0.02 -0.12 0.03 0.00 -0.16 -0.11 0.01 18 6 -0.03 -0.03 0.01 -0.03 0.01 -0.01 -0.23 -0.10 0.01 19 6 -0.05 0.02 0.00 0.00 -0.07 0.01 -0.25 -0.01 0.00 20 1 -0.10 0.03 -0.01 0.06 -0.08 0.02 -0.35 0.01 -0.01 21 1 -0.06 -0.07 0.02 0.01 0.07 -0.02 -0.26 -0.14 0.02 22 1 0.04 -0.08 0.03 -0.14 0.08 -0.01 -0.13 -0.17 0.01 23 1 0.10 0.00 0.02 -0.23 -0.02 0.03 0.00 -0.03 -0.01 24 1 0.05 0.09 0.00 -0.16 -0.16 0.06 -0.10 0.11 -0.04 25 1 -0.02 0.09 0.07 -0.10 -0.05 0.26 -0.14 0.08 -0.18 26 1 -0.08 0.01 -0.18 0.09 -0.07 -0.43 -0.11 0.15 0.26 27 1 0.00 -0.08 0.17 0.00 0.19 0.07 0.11 -0.04 -0.06 28 1 0.02 -0.02 0.01 -0.08 0.09 0.05 0.12 -0.01 -0.06 29 8 0.02 0.04 -0.24 -0.01 -0.07 -0.09 0.15 -0.03 0.09 30 1 -0.25 -0.12 0.46 0.06 -0.23 -0.01 0.18 0.05 -0.07 31 1 0.46 0.07 0.38 0.13 -0.13 0.00 0.04 -0.03 -0.06 10 11 12 A A A Frequencies -- 236.2710 274.0433 287.4325 Red. masses -- 6.0278 3.6260 6.1397 Frc consts -- 0.1983 0.1604 0.2989 IR Inten -- 0.0490 2.4073 2.9585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 -0.02 0.03 0.01 -0.05 0.08 0.01 2 8 -0.02 -0.10 0.34 -0.04 0.01 0.00 -0.11 0.05 -0.06 3 6 0.01 -0.01 -0.07 -0.02 -0.02 -0.02 -0.06 -0.06 0.06 4 6 0.02 0.00 -0.09 -0.01 -0.01 -0.01 -0.03 -0.05 0.06 5 6 -0.01 -0.04 0.15 0.00 -0.02 -0.02 -0.03 -0.07 0.05 6 6 0.00 -0.04 0.16 -0.01 -0.03 -0.01 -0.03 -0.05 -0.06 7 6 0.01 0.03 -0.17 -0.01 -0.03 0.01 -0.01 -0.05 -0.05 8 6 0.03 0.05 -0.33 -0.02 -0.03 -0.01 -0.04 -0.07 0.05 9 1 0.04 0.07 -0.42 -0.02 -0.03 -0.01 -0.05 -0.07 0.05 10 6 0.01 0.03 -0.03 0.03 0.05 0.03 0.10 0.13 -0.06 11 8 0.00 0.04 0.07 0.12 0.05 -0.06 0.31 0.15 0.07 12 6 0.01 0.03 0.04 0.02 0.08 0.07 0.08 0.17 -0.08 13 6 0.00 0.00 0.00 -0.01 0.05 0.27 0.00 -0.03 -0.15 14 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.03 -0.14 0.06 15 6 -0.02 -0.02 0.00 -0.01 -0.09 -0.17 -0.07 -0.12 0.12 16 6 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 -0.13 -0.04 0.01 17 6 -0.02 0.00 0.00 -0.04 0.05 0.17 -0.08 0.02 -0.10 18 6 0.00 0.00 0.00 0.01 -0.01 -0.05 0.03 0.02 0.02 19 6 0.00 -0.01 0.00 0.03 -0.07 -0.16 0.07 -0.08 0.11 20 1 0.01 -0.02 0.00 0.06 -0.08 -0.21 0.14 -0.08 0.14 21 1 0.00 0.01 0.00 0.03 0.02 -0.05 0.09 0.10 0.01 22 1 -0.02 0.01 0.00 -0.06 0.12 0.41 -0.10 0.06 -0.25 23 1 -0.03 -0.01 -0.01 -0.07 0.00 0.04 -0.22 -0.03 -0.01 24 1 -0.02 -0.03 -0.01 -0.03 -0.13 -0.23 -0.13 -0.19 0.16 25 1 -0.02 -0.01 -0.05 -0.08 0.11 0.59 -0.17 -0.05 -0.36 26 1 0.01 0.04 0.09 0.04 0.02 -0.26 0.16 0.20 0.13 27 1 -0.02 -0.10 0.42 0.00 -0.04 0.00 -0.02 -0.04 -0.14 28 1 -0.03 -0.08 0.33 0.00 -0.02 -0.03 -0.02 -0.06 0.05 29 8 0.03 0.03 -0.21 0.00 0.01 0.02 0.00 0.04 -0.04 30 1 0.05 -0.10 -0.05 -0.02 0.05 0.01 -0.10 0.11 0.06 31 1 -0.09 0.28 0.04 -0.03 0.03 0.01 0.01 0.09 0.04 13 14 15 A A A Frequencies -- 336.4977 387.1002 414.6012 Red. masses -- 7.3302 8.2100 2.8094 Frc consts -- 0.4890 0.7248 0.2845 IR Inten -- 0.7858 0.8226 0.0369 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.04 -0.06 -0.14 -0.03 0.00 0.00 0.00 2 8 0.01 0.02 -0.09 0.12 0.05 0.02 0.00 0.00 0.00 3 6 -0.01 -0.10 0.28 0.01 0.23 0.12 0.00 0.00 0.01 4 6 0.02 -0.10 0.33 -0.17 0.21 0.13 0.00 0.00 0.01 5 6 0.01 -0.06 0.24 -0.02 0.07 0.06 0.00 0.00 0.00 6 6 0.03 0.04 -0.24 -0.01 -0.03 -0.07 0.00 0.00 0.00 7 6 -0.01 0.05 -0.27 0.09 -0.05 -0.09 0.00 0.00 0.00 8 6 0.00 -0.05 0.03 -0.02 0.15 -0.04 0.00 0.00 -0.01 9 1 0.04 -0.03 -0.05 -0.26 0.14 -0.14 0.00 0.00 -0.01 10 6 -0.05 0.03 -0.09 0.14 -0.17 -0.03 0.00 0.00 0.01 11 8 -0.17 0.03 0.05 0.31 -0.18 0.02 0.00 0.00 0.00 12 6 -0.01 -0.01 0.12 0.06 -0.11 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.08 0.08 -0.05 0.03 0.00 0.00 0.02 14 6 -0.01 0.04 0.01 -0.02 0.07 0.00 0.00 0.00 -0.01 15 6 0.02 0.02 -0.05 -0.04 0.07 -0.03 -0.01 0.04 0.19 16 6 0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.05 -0.20 17 6 0.02 0.01 0.05 -0.06 -0.05 0.02 0.00 0.00 0.01 18 6 -0.01 -0.01 -0.02 -0.07 -0.05 0.00 -0.01 0.04 0.19 19 6 -0.01 0.02 -0.05 -0.08 0.01 -0.02 0.01 -0.05 -0.21 20 1 -0.03 0.01 -0.08 -0.16 0.02 -0.03 0.03 -0.10 -0.44 21 1 -0.02 -0.03 -0.04 -0.09 -0.07 -0.01 -0.02 0.10 0.45 22 1 0.02 0.01 0.12 -0.05 -0.07 0.05 0.00 0.01 0.05 23 1 0.05 0.00 -0.03 0.05 0.00 -0.01 0.02 -0.09 -0.41 24 1 0.04 0.03 -0.11 -0.03 0.08 -0.05 -0.03 0.11 0.47 25 1 0.03 -0.01 0.01 0.18 -0.05 0.02 0.00 0.00 0.03 26 1 0.03 0.00 0.20 0.02 -0.11 0.06 0.00 -0.01 -0.05 27 1 0.06 0.08 -0.52 -0.03 0.03 -0.12 0.00 0.00 0.00 28 1 -0.01 -0.05 0.20 0.21 0.10 0.05 0.00 0.00 -0.01 29 8 0.08 0.01 -0.20 -0.27 0.03 -0.09 0.00 0.00 0.00 30 1 -0.03 -0.01 0.05 -0.08 -0.31 -0.04 0.00 0.00 0.00 31 1 0.18 0.08 0.03 -0.02 -0.17 -0.02 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 433.5082 452.8397 498.0973 Red. masses -- 3.0662 4.8626 2.8787 Frc consts -- 0.3395 0.5875 0.4208 IR Inten -- 1.9153 5.6325 10.1680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.08 -0.11 -0.03 -0.01 0.01 0.00 2 8 -0.01 0.01 -0.03 0.17 0.01 0.02 -0.02 0.00 -0.01 3 6 -0.02 -0.06 0.19 0.06 0.12 0.05 -0.01 -0.02 0.02 4 6 -0.01 -0.05 0.18 0.01 0.13 0.02 0.00 -0.01 -0.01 5 6 0.01 0.04 -0.20 0.07 0.06 -0.01 0.00 0.00 -0.04 6 6 -0.01 0.00 0.09 -0.02 -0.13 -0.01 0.01 0.01 0.05 7 6 -0.01 -0.01 0.10 -0.10 -0.12 -0.04 0.02 0.02 0.01 8 6 0.02 0.03 -0.20 -0.09 -0.06 -0.02 0.02 0.02 0.01 9 1 0.07 0.12 -0.62 -0.28 -0.07 -0.05 0.04 0.02 -0.02 10 6 0.00 0.00 0.05 -0.11 -0.02 -0.02 0.01 -0.01 -0.07 11 8 0.00 0.00 -0.01 -0.05 -0.01 0.02 0.00 -0.01 0.04 12 6 -0.01 0.00 -0.02 -0.18 0.16 0.00 0.01 -0.01 -0.07 13 6 -0.01 0.00 -0.01 -0.16 0.15 -0.04 0.01 0.00 -0.05 14 6 0.00 -0.01 -0.02 0.01 -0.10 0.05 -0.01 0.06 0.28 15 6 0.00 -0.01 0.00 0.05 -0.12 0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.02 0.01 -0.02 -0.01 0.00 -0.03 -0.12 17 6 0.00 0.00 -0.02 0.07 0.07 0.01 -0.02 0.04 0.18 18 6 0.00 0.00 0.01 0.09 0.06 -0.02 0.00 -0.03 -0.12 19 6 0.00 0.00 0.01 0.10 -0.04 0.01 0.00 -0.01 -0.01 20 1 0.01 0.00 0.04 0.22 -0.07 -0.01 0.01 -0.07 -0.28 21 1 0.01 0.01 0.02 0.11 0.08 -0.05 0.02 -0.09 -0.40 22 1 0.00 0.00 -0.04 0.05 0.12 0.01 -0.02 0.06 0.28 23 1 -0.01 0.01 0.05 -0.10 -0.02 -0.04 0.02 -0.10 -0.44 24 1 0.00 0.00 0.03 0.03 -0.16 0.00 0.01 -0.08 -0.31 25 1 -0.01 0.01 0.03 -0.32 0.13 -0.14 0.02 -0.05 -0.33 26 1 -0.02 0.00 -0.07 -0.27 0.16 0.06 -0.01 0.04 0.24 27 1 -0.02 -0.01 0.13 0.03 -0.24 0.02 -0.02 0.03 0.09 28 1 0.01 0.12 -0.61 0.26 0.08 -0.01 -0.03 0.01 -0.08 29 8 0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 30 1 -0.01 0.02 0.00 0.10 -0.18 -0.05 -0.01 0.02 0.01 31 1 0.01 0.01 0.00 0.07 -0.13 -0.04 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 539.3175 572.9499 594.9697 Red. masses -- 4.9138 6.8109 5.6490 Frc consts -- 0.8421 1.3173 1.1782 IR Inten -- 4.9905 51.5656 3.3089 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.01 -0.09 -0.03 0.00 0.09 0.06 0.01 2 8 0.08 0.03 0.00 -0.06 0.00 -0.03 0.09 0.03 0.07 3 6 0.03 0.04 0.07 -0.04 0.01 0.06 0.08 0.02 -0.15 4 6 0.00 0.09 -0.03 -0.03 0.01 -0.04 -0.01 -0.01 0.10 5 6 0.04 0.03 -0.07 0.11 -0.12 -0.06 -0.15 0.06 0.11 6 6 -0.07 -0.19 0.09 0.15 -0.07 0.07 -0.20 0.00 -0.19 7 6 -0.09 -0.11 -0.07 0.13 -0.01 -0.08 -0.08 -0.08 0.21 8 6 -0.10 -0.15 0.02 0.02 0.08 0.06 0.00 -0.12 -0.12 9 1 -0.27 -0.15 -0.02 -0.01 0.07 0.09 -0.05 -0.11 -0.20 10 6 0.00 0.18 -0.06 0.09 -0.04 -0.04 0.01 -0.01 0.17 11 8 -0.10 0.20 0.02 -0.22 -0.05 0.02 -0.04 -0.02 -0.05 12 6 0.19 -0.05 0.01 0.08 0.14 0.03 0.06 -0.01 -0.06 13 6 0.13 -0.16 0.04 0.17 0.29 -0.02 0.12 0.10 -0.06 14 6 0.00 0.06 0.00 0.22 0.03 -0.03 0.13 0.05 0.04 15 6 -0.04 0.09 -0.02 -0.03 0.04 -0.02 -0.03 0.05 0.00 16 6 -0.01 0.01 -0.01 -0.11 0.10 -0.01 -0.06 0.05 -0.04 17 6 -0.04 -0.04 0.01 -0.23 -0.07 -0.03 -0.14 -0.04 0.04 18 6 -0.03 -0.04 0.00 0.01 -0.11 0.05 0.02 -0.09 -0.01 19 6 -0.04 0.04 -0.01 0.07 -0.19 0.03 0.05 -0.09 0.04 20 1 -0.13 0.05 -0.03 -0.07 -0.16 0.07 -0.06 -0.09 -0.02 21 1 -0.05 -0.06 -0.01 0.15 0.10 0.08 0.11 0.01 -0.10 22 1 -0.03 -0.06 0.02 -0.23 -0.07 -0.04 -0.14 -0.03 0.04 23 1 0.08 0.00 -0.02 0.01 0.10 0.06 0.05 0.02 -0.10 24 1 -0.01 0.12 -0.04 -0.19 -0.15 0.05 -0.11 -0.07 -0.03 25 1 0.22 -0.16 0.04 0.11 0.28 -0.05 0.16 0.11 0.02 26 1 0.45 -0.03 0.02 -0.18 0.12 0.03 -0.04 -0.02 -0.11 27 1 0.02 -0.37 0.18 0.09 -0.04 0.23 -0.15 0.05 -0.56 28 1 0.21 0.05 -0.10 0.19 -0.11 -0.04 -0.16 0.07 0.05 29 8 -0.03 0.01 0.03 -0.09 0.00 0.00 0.05 0.04 -0.03 30 1 0.05 -0.08 -0.03 -0.10 -0.04 0.01 0.10 0.02 -0.01 31 1 0.03 -0.07 -0.02 -0.07 -0.04 0.00 0.07 0.07 0.00 22 23 24 A A A Frequencies -- 608.4217 634.0555 679.9959 Red. masses -- 5.1334 6.3684 8.1944 Frc consts -- 1.1196 1.5085 2.2324 IR Inten -- 1.8379 0.1379 21.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.01 -0.11 -0.02 2 8 -0.07 -0.06 0.03 0.01 0.01 0.00 -0.12 -0.15 -0.04 3 6 -0.07 0.07 -0.14 0.01 0.00 0.00 -0.17 0.02 -0.01 4 6 0.01 0.02 0.10 0.00 0.00 0.00 0.19 0.07 0.04 5 6 0.21 -0.13 0.07 -0.01 0.00 0.00 0.15 0.31 0.06 6 6 0.25 -0.05 -0.13 -0.02 -0.01 0.00 0.09 0.15 0.05 7 6 0.02 -0.06 0.22 0.00 0.00 0.00 -0.24 0.08 -0.04 8 6 -0.05 0.10 -0.06 0.00 -0.01 0.00 -0.26 0.04 0.00 9 1 -0.10 0.12 -0.16 0.00 -0.01 -0.01 -0.26 0.03 0.03 10 6 -0.01 0.09 0.13 0.01 0.01 0.00 -0.17 -0.02 -0.03 11 8 -0.06 0.10 -0.04 0.00 0.01 0.00 0.16 -0.01 0.01 12 6 0.04 0.03 -0.03 0.03 -0.03 0.00 -0.04 -0.11 0.03 13 6 -0.03 -0.07 -0.03 0.00 -0.06 0.01 0.07 0.02 -0.01 14 6 -0.05 0.00 0.03 0.03 -0.12 0.03 0.12 0.04 0.00 15 6 0.01 -0.01 0.02 0.30 -0.09 0.04 0.00 0.08 -0.02 16 6 0.02 -0.02 -0.02 0.15 0.31 -0.06 -0.02 0.10 -0.02 17 6 0.04 0.02 0.03 -0.04 0.13 -0.03 -0.12 -0.04 0.00 18 6 -0.02 0.02 -0.03 -0.34 0.12 -0.05 0.05 -0.08 0.02 19 6 -0.03 0.04 0.01 -0.15 -0.26 0.05 0.06 -0.09 0.03 20 1 0.01 0.03 -0.04 0.01 -0.27 0.07 -0.03 -0.08 0.01 21 1 -0.05 -0.04 -0.10 -0.25 0.24 -0.06 0.15 0.05 -0.01 22 1 0.04 0.01 0.03 0.13 -0.26 0.09 -0.12 -0.05 0.00 23 1 -0.01 -0.04 -0.09 -0.02 0.33 -0.07 0.11 0.08 -0.02 24 1 0.05 0.03 -0.03 0.20 -0.20 0.06 -0.08 -0.03 -0.01 25 1 -0.05 -0.06 0.02 -0.01 -0.06 0.02 0.20 0.01 -0.01 26 1 0.19 0.03 -0.10 0.10 -0.03 0.00 0.01 -0.11 -0.02 27 1 0.31 -0.03 -0.48 -0.01 -0.01 -0.01 0.27 -0.13 0.06 28 1 0.36 -0.10 -0.01 -0.01 0.00 -0.01 0.06 0.30 0.06 29 8 -0.08 -0.03 -0.07 0.00 0.00 0.00 0.16 -0.17 -0.03 30 1 -0.11 -0.08 0.00 0.00 0.00 0.00 0.01 0.06 0.01 31 1 -0.09 -0.06 0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 25 26 27 A A A Frequencies -- 709.3834 731.3047 748.6115 Red. masses -- 2.1908 2.1193 7.1748 Frc consts -- 0.6496 0.6678 2.3690 IR Inten -- 32.1538 6.6622 6.0471 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.26 -0.01 0.04 2 8 0.00 -0.01 0.01 -0.01 0.05 -0.02 -0.07 0.33 0.06 3 6 0.00 0.01 -0.05 0.01 -0.03 0.12 0.14 0.01 -0.07 4 6 0.00 -0.01 0.03 0.01 0.02 -0.08 0.11 0.00 0.05 5 6 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.21 0.03 6 6 0.00 0.00 0.01 0.01 0.01 -0.05 0.00 0.03 0.02 7 6 -0.01 -0.01 0.06 0.01 0.01 -0.08 0.04 -0.02 0.02 8 6 0.00 0.01 0.00 0.01 -0.02 -0.03 0.11 -0.20 -0.02 9 1 -0.01 0.01 -0.04 0.03 -0.03 0.04 0.22 -0.21 0.04 10 6 0.00 -0.01 -0.10 0.00 0.01 0.21 0.06 -0.02 -0.06 11 8 0.00 0.00 0.03 0.01 0.01 -0.06 -0.04 -0.03 0.02 12 6 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.02 0.03 -0.01 13 6 0.00 0.01 0.06 0.00 -0.01 -0.08 0.00 0.02 0.03 14 6 -0.01 0.02 0.09 0.00 0.00 0.01 -0.02 0.00 0.02 15 6 0.01 -0.02 -0.08 0.00 0.00 0.02 0.00 -0.03 -0.01 16 6 -0.01 0.03 0.15 0.00 0.01 0.04 0.00 -0.03 0.00 17 6 0.01 -0.02 -0.10 0.00 0.01 0.03 0.03 0.01 -0.02 18 6 -0.01 0.03 0.15 0.00 0.01 0.05 -0.02 0.02 -0.01 19 6 0.00 -0.02 -0.11 0.00 0.00 0.02 -0.02 0.02 -0.02 20 1 0.02 -0.10 -0.46 0.02 -0.07 -0.31 0.00 0.04 0.08 21 1 0.00 -0.01 -0.02 0.01 -0.08 -0.34 -0.05 0.02 0.15 22 1 0.03 -0.12 -0.55 0.02 -0.08 -0.40 0.02 0.04 0.13 23 1 0.01 -0.01 -0.05 0.01 -0.07 -0.32 -0.05 0.00 0.14 24 1 0.03 -0.12 -0.50 0.01 -0.08 -0.29 0.01 0.01 0.07 25 1 0.00 -0.01 -0.05 0.00 0.04 0.18 -0.03 0.00 -0.09 26 1 0.03 0.04 0.21 -0.04 -0.06 -0.32 0.00 0.05 0.13 27 1 0.00 0.04 -0.13 0.01 -0.09 0.27 0.08 -0.05 -0.05 28 1 0.00 0.02 -0.11 0.01 -0.04 0.30 0.11 0.23 -0.02 29 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.04 -0.33 -0.09 30 1 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.21 0.00 -0.03 31 1 0.01 0.01 0.00 -0.05 -0.01 0.00 -0.45 -0.02 -0.02 28 29 30 A A A Frequencies -- 765.6990 796.2684 800.9538 Red. masses -- 3.4348 2.3065 6.8116 Frc consts -- 1.1865 0.8616 2.5746 IR Inten -- 3.6585 63.0381 20.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 2 8 0.01 -0.02 0.03 0.01 -0.01 0.00 0.11 0.18 0.04 3 6 0.02 0.05 -0.24 0.00 0.00 -0.03 0.07 0.00 -0.01 4 6 -0.03 -0.05 0.27 -0.01 -0.01 0.08 -0.04 -0.08 -0.03 5 6 0.00 0.01 -0.09 0.01 -0.01 -0.05 0.01 -0.23 -0.03 6 6 -0.01 -0.03 0.11 0.01 0.00 -0.02 0.10 0.02 0.02 7 6 0.02 0.03 -0.16 0.00 0.02 -0.08 -0.06 0.05 0.02 8 6 0.00 -0.01 0.08 0.00 -0.01 0.01 0.08 -0.02 0.00 9 1 -0.01 -0.09 0.48 0.01 -0.04 0.22 0.26 0.00 0.02 10 6 0.01 0.00 0.05 -0.01 0.02 0.16 -0.22 0.08 -0.07 11 8 0.00 0.00 -0.02 0.01 0.02 -0.04 0.12 0.11 0.01 12 6 0.00 0.00 0.04 -0.02 -0.03 -0.06 -0.22 -0.17 0.03 13 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.14 -0.11 0.02 14 6 0.00 -0.02 -0.07 -0.01 0.04 0.19 0.05 0.01 -0.03 15 6 0.00 0.00 0.05 0.00 -0.02 -0.09 0.01 0.15 -0.02 16 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.03 0.20 -0.04 17 6 0.00 0.02 0.06 0.00 -0.03 -0.11 -0.13 -0.05 0.02 18 6 0.00 0.00 0.00 0.01 0.00 0.01 0.16 -0.12 0.03 19 6 -0.01 0.01 0.05 0.01 -0.02 -0.08 0.12 -0.10 0.04 20 1 0.01 -0.02 -0.10 0.00 0.00 0.01 0.03 -0.10 0.01 21 1 0.01 -0.08 -0.32 -0.01 0.12 0.49 0.32 0.06 -0.06 22 1 0.02 -0.05 -0.25 -0.03 0.09 0.42 -0.12 -0.07 -0.05 23 1 0.01 -0.07 -0.29 -0.02 0.12 0.48 0.28 0.16 -0.09 24 1 0.00 -0.03 -0.08 -0.01 0.00 0.02 -0.06 0.07 -0.03 25 1 0.00 0.03 0.14 0.02 -0.02 -0.10 -0.04 -0.12 0.04 26 1 -0.04 -0.04 -0.23 -0.03 -0.03 -0.02 -0.10 -0.16 0.01 27 1 -0.02 -0.04 0.17 -0.02 -0.09 0.33 0.06 0.10 -0.07 28 1 0.02 0.07 -0.38 0.01 -0.05 0.14 -0.06 -0.22 -0.13 29 8 -0.01 0.01 -0.04 -0.01 0.02 -0.01 -0.09 0.00 -0.01 30 1 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.13 -0.04 31 1 0.02 0.02 0.01 0.02 0.00 0.00 -0.09 -0.05 -0.01 31 32 33 A A A Frequencies -- 846.8193 850.6228 870.6098 Red. masses -- 4.7516 1.6433 1.2792 Frc consts -- 2.0076 0.7005 0.5712 IR Inten -- 26.6285 21.0530 0.1519 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 8 0.06 0.16 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 3 6 -0.06 0.14 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 4 6 0.00 -0.09 0.02 -0.01 0.00 0.09 0.00 0.00 0.01 5 6 -0.07 -0.18 -0.10 0.02 0.05 -0.10 0.00 0.00 -0.01 6 6 -0.07 -0.05 -0.07 0.02 0.03 -0.10 0.00 0.00 -0.01 7 6 -0.01 -0.01 0.03 0.00 -0.02 0.08 0.00 0.00 0.01 8 6 -0.14 0.26 0.05 0.02 -0.05 0.01 0.00 0.00 0.00 9 1 -0.46 0.26 -0.05 0.08 -0.02 -0.10 0.01 0.01 -0.04 10 6 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.04 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 0.02 13 6 0.03 0.01 0.02 -0.01 -0.01 0.05 0.00 0.00 -0.01 14 6 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 0.00 0.01 15 6 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 -0.02 -0.09 16 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 -0.01 -0.06 17 6 0.01 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 18 6 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.02 0.07 19 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.07 20 1 -0.01 0.02 0.02 0.00 0.02 0.10 0.03 -0.11 -0.48 21 1 -0.04 -0.01 -0.01 0.02 0.00 -0.02 0.02 -0.11 -0.47 22 1 0.01 0.00 -0.03 0.00 -0.03 -0.08 0.00 0.00 -0.03 23 1 -0.03 -0.03 -0.03 0.03 -0.01 -0.12 -0.03 0.10 0.44 24 1 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.02 0.13 0.52 25 1 0.03 0.00 -0.01 -0.03 -0.03 -0.07 0.00 0.00 0.00 26 1 0.04 0.04 0.07 0.01 0.04 0.18 0.00 -0.01 -0.04 27 1 -0.20 0.01 0.32 -0.02 -0.14 0.58 0.00 -0.01 0.04 28 1 -0.22 -0.28 0.33 -0.01 -0.10 0.69 -0.01 -0.01 0.08 29 8 0.17 -0.22 -0.04 -0.03 0.04 -0.01 0.00 0.00 0.00 30 1 0.11 0.08 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 31 1 -0.03 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 889.1936 908.7266 941.9664 Red. masses -- 4.6087 1.8527 2.3505 Frc consts -- 2.1470 0.9014 1.2288 IR Inten -- 12.8022 12.5267 13.9889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.01 -0.01 2 8 0.09 0.08 0.03 0.00 -0.01 0.00 0.05 0.05 0.01 3 6 -0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.03 -0.03 0.03 4 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 5 6 0.02 -0.10 -0.03 -0.01 0.02 -0.03 -0.02 -0.03 0.01 6 6 0.13 0.11 0.02 -0.01 0.00 0.00 0.09 0.10 0.00 7 6 -0.15 0.06 0.03 0.02 -0.01 0.03 -0.07 0.01 0.05 8 6 -0.05 -0.10 -0.02 0.01 0.00 0.05 -0.07 -0.04 -0.14 9 1 0.08 -0.08 -0.06 0.01 0.07 -0.35 -0.15 -0.20 0.69 10 6 -0.13 0.01 -0.06 0.02 -0.01 -0.11 0.01 -0.05 -0.03 11 8 0.05 0.03 0.01 -0.01 -0.01 0.02 -0.02 -0.08 0.01 12 6 0.00 -0.12 0.06 0.00 0.05 0.18 0.10 0.15 0.02 13 6 0.18 0.18 -0.05 -0.01 -0.04 -0.12 -0.02 -0.07 0.00 14 6 0.06 0.04 0.00 -0.01 0.01 0.06 -0.02 -0.02 0.00 15 6 0.00 -0.13 0.03 0.00 0.01 0.01 0.00 0.03 0.00 16 6 -0.04 -0.17 0.04 0.00 0.02 0.01 0.01 0.03 -0.01 17 6 0.07 0.04 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 -0.01 18 6 -0.13 0.08 -0.03 0.01 -0.01 -0.01 0.01 -0.01 0.00 19 6 -0.06 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 0.01 20 1 -0.04 0.04 0.03 0.01 -0.03 -0.12 0.00 0.00 -0.09 21 1 -0.22 -0.02 0.04 0.01 0.04 0.16 0.02 0.00 0.01 22 1 0.05 0.07 0.00 -0.01 0.04 0.22 -0.01 -0.01 0.09 23 1 -0.26 -0.16 -0.01 0.02 0.02 0.01 0.06 0.03 0.02 24 1 -0.02 -0.19 0.00 0.01 -0.04 -0.22 0.04 0.06 -0.09 25 1 0.50 0.19 0.01 -0.05 0.01 0.20 -0.21 -0.07 0.00 26 1 -0.09 -0.16 -0.13 0.01 -0.11 -0.75 0.25 0.13 -0.16 27 1 0.16 0.05 0.08 0.00 -0.01 -0.02 0.09 0.04 0.17 28 1 -0.22 -0.13 0.06 -0.03 -0.02 0.18 -0.27 -0.01 -0.14 29 8 -0.08 0.05 0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 30 1 0.03 -0.16 -0.04 0.00 0.02 0.00 0.03 -0.10 -0.02 31 1 0.02 -0.08 -0.02 0.00 0.01 0.00 0.04 -0.05 -0.01 37 38 39 A A A Frequencies -- 948.2092 958.1416 968.5117 Red. masses -- 2.0115 1.4409 1.3697 Frc consts -- 1.0656 0.7794 0.7570 IR Inten -- 15.9616 0.1132 2.8549 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 0.00 0.00 0.00 2 8 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.02 4 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 5 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.11 6 6 -0.08 -0.08 -0.04 0.00 0.00 -0.01 0.00 0.02 -0.12 7 6 0.03 -0.03 0.08 0.00 0.00 0.01 0.01 -0.01 0.02 8 6 0.08 0.09 -0.13 0.00 0.00 -0.01 0.01 0.00 0.03 9 1 0.13 -0.08 0.85 -0.01 -0.01 0.04 0.01 0.03 -0.15 10 6 -0.02 0.03 -0.08 0.00 0.00 -0.01 0.00 0.01 -0.02 11 8 0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.06 -0.08 0.06 0.01 0.01 0.04 -0.01 -0.01 0.01 13 6 0.02 0.04 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.01 0.02 0.08 0.00 0.00 -0.01 15 6 0.00 -0.02 0.01 0.01 -0.02 -0.10 0.00 0.00 0.01 16 6 0.00 -0.02 0.01 0.00 0.01 0.03 0.00 0.00 0.00 17 6 0.01 0.01 -0.01 -0.01 0.02 0.09 0.00 0.00 0.00 18 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.01 0.01 -0.02 -0.10 0.00 0.00 0.01 20 1 0.00 -0.02 -0.04 -0.03 0.12 0.53 0.00 -0.01 -0.02 21 1 -0.02 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 22 1 0.00 0.03 0.04 0.02 -0.11 -0.52 0.00 0.01 0.03 23 1 -0.04 -0.02 0.00 0.01 -0.03 -0.13 0.00 0.00 0.01 24 1 -0.02 -0.06 -0.03 -0.01 0.13 0.48 -0.01 -0.01 -0.02 25 1 0.14 0.04 0.03 -0.01 -0.04 -0.16 0.02 0.00 -0.03 26 1 -0.13 -0.11 -0.13 0.00 -0.04 -0.28 -0.05 -0.02 -0.03 27 1 -0.08 -0.11 0.04 0.01 -0.02 0.03 -0.06 -0.17 0.69 28 1 0.23 0.02 0.05 -0.02 0.01 -0.03 0.05 0.13 -0.64 29 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 30 1 -0.03 0.07 0.02 0.00 0.00 0.00 0.00 0.01 0.00 31 1 -0.01 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1011.5300 1024.0660 1027.7024 Red. masses -- 1.3794 5.5533 7.8711 Frc consts -- 0.8316 3.4313 4.8980 IR Inten -- 0.0022 1.9107 37.9247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.01 0.01 0.54 0.10 2 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.23 -0.19 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.02 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.04 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 -0.02 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.07 0.01 9 1 0.00 0.00 0.00 0.06 0.02 0.00 0.03 0.07 0.06 10 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.03 -0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 14 6 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 15 6 -0.01 0.02 0.08 0.27 -0.26 0.07 -0.02 0.02 -0.01 16 6 0.01 -0.02 -0.09 0.00 0.09 0.00 0.00 -0.02 0.01 17 6 0.00 0.00 0.00 -0.29 -0.12 -0.01 0.02 0.00 -0.01 18 6 0.00 0.02 0.09 0.05 -0.07 0.03 -0.01 0.02 0.00 19 6 0.00 -0.02 -0.09 0.02 0.37 -0.08 0.00 -0.03 0.01 20 1 -0.03 0.11 0.48 -0.09 0.41 -0.07 0.01 -0.03 0.01 21 1 0.01 -0.13 -0.48 -0.03 -0.18 -0.04 0.00 0.02 -0.04 22 1 0.01 -0.01 -0.01 -0.31 -0.10 0.12 0.01 0.02 0.06 23 1 -0.03 0.12 0.51 -0.11 0.07 -0.12 0.02 -0.03 -0.05 24 1 0.01 -0.12 -0.41 0.17 -0.39 0.14 0.01 0.06 0.00 25 1 0.00 -0.01 -0.05 0.08 0.00 -0.02 -0.01 -0.02 -0.11 26 1 0.00 -0.01 -0.08 0.05 0.01 0.00 0.14 0.04 -0.03 27 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.14 -0.20 -0.07 28 1 0.00 0.00 0.00 0.04 0.00 0.00 0.15 0.07 -0.01 29 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.24 -0.25 -0.01 30 1 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.53 0.11 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.08 0.01 43 44 45 A A A Frequencies -- 1029.9509 1042.7771 1049.4641 Red. masses -- 1.3051 1.2293 2.2008 Frc consts -- 0.8157 0.7876 1.4281 IR Inten -- 6.8803 23.2546 29.4967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.06 -0.02 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 0.04 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.09 0.04 9 1 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.70 0.16 -0.05 10 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.15 -0.04 0.02 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.07 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.07 0.10 -0.02 13 6 0.00 0.01 0.05 0.00 0.02 0.11 0.03 -0.02 0.01 14 6 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.03 0.00 0.00 15 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 0.03 0.00 16 6 0.00 0.01 0.08 0.00 0.00 -0.03 0.00 -0.06 0.01 17 6 0.02 -0.02 -0.09 0.00 0.01 0.03 -0.03 -0.01 0.00 18 6 -0.01 0.02 0.07 0.00 -0.01 -0.04 -0.04 0.05 -0.01 19 6 0.00 -0.02 -0.02 0.00 0.02 0.04 0.01 0.00 0.00 20 1 0.00 0.02 0.15 0.00 -0.04 -0.23 0.07 -0.01 0.00 21 1 0.02 -0.10 -0.43 -0.02 0.04 0.23 0.01 0.11 -0.02 22 1 -0.01 0.11 0.53 0.01 -0.05 -0.21 -0.03 -0.02 -0.01 23 1 0.03 -0.10 -0.44 -0.02 0.05 0.20 0.09 -0.07 0.04 24 1 -0.02 0.05 0.15 0.00 -0.06 -0.16 0.09 0.13 -0.04 25 1 0.00 -0.07 -0.42 0.00 -0.13 -0.75 -0.02 -0.04 -0.07 26 1 -0.03 -0.04 -0.21 -0.05 -0.08 -0.40 0.38 0.12 -0.05 27 1 0.01 0.00 -0.03 0.02 -0.01 -0.04 0.01 -0.21 -0.04 28 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.30 -0.01 0.01 29 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.00 30 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 1069.1108 1101.8919 1116.9218 Red. masses -- 2.0974 4.3951 1.5209 Frc consts -- 1.4125 3.1441 1.1179 IR Inten -- 5.6724 174.0009 4.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.39 0.02 -0.11 -0.02 0.00 0.01 2 8 0.00 0.01 0.00 -0.16 0.11 0.07 0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.09 -0.08 -0.03 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.08 0.07 0.01 0.01 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 6 6 -0.02 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.01 0.00 7 6 -0.04 0.02 0.00 0.01 0.04 0.01 -0.02 0.01 0.00 8 6 0.01 0.02 0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 9 1 0.22 0.05 -0.01 0.45 0.00 -0.02 0.02 0.00 0.00 10 6 -0.03 -0.01 0.00 0.06 0.01 0.00 0.00 0.00 0.00 11 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 13 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 14 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.05 -0.04 0.01 15 6 -0.04 -0.05 0.00 -0.01 0.00 0.00 -0.10 0.01 -0.01 16 6 -0.05 0.16 -0.03 0.01 0.00 0.00 0.02 0.06 -0.01 17 6 0.16 0.06 -0.01 -0.01 -0.01 0.00 0.03 -0.07 0.02 18 6 0.08 -0.14 0.03 0.00 0.01 0.00 -0.08 0.03 -0.02 19 6 -0.07 0.00 0.00 0.01 0.01 0.00 0.07 0.08 -0.01 20 1 -0.40 0.04 -0.04 0.07 0.00 0.00 0.45 0.04 0.01 21 1 -0.15 -0.45 0.11 0.00 0.01 0.00 -0.27 -0.19 0.04 22 1 0.18 0.06 0.00 0.01 -0.04 0.01 0.21 -0.47 0.10 23 1 -0.44 0.21 -0.09 0.06 0.00 0.00 0.27 0.03 0.00 24 1 -0.25 -0.29 0.08 -0.02 -0.01 0.00 -0.36 -0.30 0.07 25 1 0.02 0.01 0.00 -0.03 0.00 0.01 -0.11 0.00 0.02 26 1 0.06 0.03 0.00 -0.14 -0.03 0.00 -0.19 -0.01 0.01 27 1 0.01 -0.07 -0.01 -0.02 0.07 0.02 -0.04 0.05 0.00 28 1 0.09 0.00 0.00 0.41 0.04 0.02 0.07 -0.01 0.01 29 8 0.00 0.00 0.00 -0.13 -0.12 0.02 0.00 0.00 0.00 30 1 0.01 -0.03 -0.01 0.25 -0.04 0.03 -0.01 0.00 0.00 31 1 0.00 -0.01 0.00 0.49 0.03 -0.05 -0.03 -0.01 0.00 49 50 51 A A A Frequencies -- 1139.6363 1165.6900 1172.2122 Red. masses -- 1.7359 1.8927 1.7246 Frc consts -- 1.3283 1.5153 1.3962 IR Inten -- 91.4935 29.8046 9.4655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.12 0.08 -0.03 0.15 2 8 -0.02 -0.05 -0.01 0.07 0.03 -0.03 -0.06 -0.01 -0.05 3 6 0.07 0.07 0.02 -0.10 -0.07 -0.02 0.04 0.02 0.01 4 6 -0.07 0.06 0.01 0.07 -0.04 0.00 -0.07 0.06 0.01 5 6 0.03 -0.10 -0.01 0.05 0.00 0.00 -0.05 0.00 0.00 6 6 -0.03 0.09 0.02 -0.07 0.02 0.00 0.06 -0.02 0.00 7 6 -0.01 0.03 0.00 -0.04 0.03 0.01 0.03 -0.01 0.00 8 6 0.01 -0.10 -0.02 -0.07 0.01 0.00 0.03 -0.01 0.00 9 1 -0.21 -0.12 -0.03 0.15 0.02 0.02 0.00 -0.02 0.00 10 6 -0.07 -0.01 0.00 0.12 0.00 -0.01 -0.06 0.00 0.00 11 8 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 12 6 0.02 0.03 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 13 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 6 0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 15 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 20 1 -0.08 0.01 -0.01 -0.08 0.00 0.00 0.05 0.00 0.00 21 1 0.00 0.00 0.00 0.07 0.07 -0.01 -0.04 -0.04 0.01 22 1 -0.01 0.02 -0.01 -0.05 0.09 -0.02 0.03 -0.05 0.01 23 1 -0.05 0.00 0.00 0.05 -0.01 0.01 -0.03 0.01 0.00 24 1 0.02 0.02 0.00 0.04 0.03 -0.01 -0.02 -0.01 0.01 25 1 0.00 -0.02 -0.02 -0.10 -0.01 0.00 0.06 0.01 0.00 26 1 0.08 0.03 -0.05 -0.34 -0.05 -0.01 0.20 0.03 0.01 27 1 -0.34 0.54 0.10 -0.22 0.24 0.04 0.15 -0.15 -0.02 28 1 0.60 -0.07 0.02 0.44 0.02 0.03 -0.24 -0.01 -0.01 29 8 0.04 -0.04 0.00 -0.02 0.04 -0.03 0.00 -0.01 -0.05 30 1 -0.02 0.26 0.05 0.37 -0.16 -0.26 0.57 0.27 -0.27 31 1 -0.02 0.09 0.02 -0.42 -0.13 -0.10 -0.54 0.05 -0.11 52 53 54 A A A Frequencies -- 1181.3107 1207.1354 1222.0634 Red. masses -- 1.1311 1.1448 1.4929 Frc consts -- 0.9300 0.9828 1.3136 IR Inten -- 0.6048 8.8045 39.4670 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 -0.03 -0.02 -0.01 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.02 3 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.07 0.02 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.07 0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.05 -0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 9 1 0.00 0.00 0.00 -0.08 0.00 0.00 0.54 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 14 6 0.00 0.01 0.00 -0.05 -0.01 0.00 -0.03 -0.02 0.00 15 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.01 0.01 0.00 16 6 0.05 -0.01 0.00 -0.04 0.02 -0.01 -0.01 0.01 0.00 17 6 -0.03 0.07 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 18 6 -0.03 -0.05 0.01 -0.01 -0.04 0.01 0.01 -0.01 0.00 19 6 0.02 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 0.00 20 1 0.19 -0.04 0.02 0.55 -0.07 0.04 0.11 -0.02 0.01 21 1 -0.32 -0.41 0.08 -0.21 -0.30 0.06 -0.02 -0.04 0.01 22 1 -0.26 0.62 -0.14 0.02 -0.08 0.02 -0.02 0.02 -0.01 23 1 0.43 -0.05 0.03 -0.46 0.07 -0.04 -0.08 0.02 -0.01 24 1 -0.07 -0.10 0.02 0.31 0.38 -0.08 0.11 0.14 -0.03 25 1 0.01 0.00 0.00 0.17 0.02 -0.02 -0.10 0.00 0.01 26 1 0.02 0.01 0.00 0.12 0.00 -0.01 -0.30 -0.04 0.02 27 1 0.00 0.00 0.00 -0.04 0.04 0.01 0.06 -0.05 -0.02 28 1 0.00 0.00 0.00 0.09 0.01 0.01 -0.22 -0.07 -0.02 29 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.01 -0.02 30 1 0.00 0.01 0.00 0.01 -0.08 -0.02 -0.09 0.55 0.13 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.35 -0.05 55 56 57 A A A Frequencies -- 1240.3672 1244.6704 1287.7706 Red. masses -- 1.6235 1.3828 1.8246 Frc consts -- 1.4716 1.2622 1.7828 IR Inten -- 12.7417 9.8559 175.6183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.02 0.00 -0.03 0.01 0.00 2 8 -0.01 -0.01 -0.01 -0.01 0.03 0.04 0.05 0.00 0.00 3 6 0.01 0.01 0.00 -0.02 -0.05 -0.01 -0.09 -0.02 -0.01 4 6 -0.01 0.01 0.00 0.05 -0.05 -0.01 0.01 0.07 0.01 5 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.03 0.04 0.01 6 6 0.01 -0.01 0.00 -0.03 0.00 0.00 0.06 -0.05 -0.01 7 6 0.00 -0.01 0.00 0.05 -0.02 0.00 0.11 -0.11 -0.01 8 6 0.01 0.00 0.00 0.03 0.03 0.01 -0.08 -0.01 -0.01 9 1 0.02 0.00 0.00 -0.28 0.00 0.00 0.52 0.02 0.03 10 6 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 0.01 0.01 11 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.03 -0.01 13 6 0.00 -0.07 0.01 -0.01 -0.02 0.00 -0.04 -0.04 0.01 14 6 0.18 0.01 0.01 0.07 0.02 0.00 0.05 0.06 -0.01 15 6 0.06 0.06 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 16 6 -0.05 -0.05 0.01 -0.01 -0.02 0.00 0.01 -0.02 0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.05 0.03 -0.01 -0.02 0.01 0.00 -0.03 -0.01 0.00 19 6 0.01 0.03 -0.01 0.01 0.01 0.00 0.03 -0.01 0.00 20 1 -0.23 0.06 -0.03 -0.10 0.02 -0.01 -0.04 0.00 0.00 21 1 -0.27 -0.24 0.05 -0.08 -0.06 0.01 -0.03 0.00 0.00 22 1 -0.05 0.09 -0.02 0.00 0.01 0.00 0.02 -0.03 0.01 23 1 -0.31 -0.02 -0.01 -0.08 -0.01 0.00 -0.11 -0.01 0.00 24 1 0.14 0.15 -0.03 -0.01 -0.02 0.00 -0.08 -0.11 0.02 25 1 -0.60 -0.07 0.03 -0.08 -0.02 0.00 0.26 -0.04 -0.01 26 1 -0.36 -0.02 0.03 0.09 0.02 -0.01 0.23 0.05 -0.04 27 1 0.01 -0.01 -0.02 -0.06 0.04 0.01 -0.34 0.55 0.10 28 1 -0.10 0.00 0.00 0.06 0.04 0.01 -0.24 0.04 -0.01 29 8 0.00 -0.01 0.01 -0.04 0.04 -0.03 0.03 -0.01 0.00 30 1 0.02 -0.18 -0.04 0.00 0.49 0.09 -0.02 -0.09 -0.01 31 1 -0.02 0.24 0.04 0.05 -0.75 -0.15 0.01 -0.02 0.01 58 59 60 A A A Frequencies -- 1294.3311 1324.1711 1350.4498 Red. masses -- 3.0006 3.6059 1.7731 Frc consts -- 2.9618 3.7252 1.9052 IR Inten -- 304.0949 111.2485 1.0637 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.10 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.16 0.04 0.03 0.04 0.01 0.01 -0.03 0.00 4 6 0.15 -0.07 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 5 6 0.17 -0.03 0.01 0.03 -0.04 -0.01 -0.02 0.01 0.00 6 6 -0.09 0.05 0.00 -0.04 0.05 0.01 0.02 -0.01 0.00 7 6 -0.09 -0.14 -0.03 -0.09 0.06 0.00 0.00 0.02 0.00 8 6 0.10 0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 9 1 0.02 0.02 0.00 -0.08 -0.02 -0.01 -0.08 0.01 0.00 10 6 -0.01 0.00 0.01 0.15 0.00 0.00 -0.01 0.00 0.00 11 8 -0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 12 6 0.01 0.03 -0.01 -0.07 0.06 -0.01 -0.03 0.11 -0.02 13 6 0.03 -0.02 0.01 -0.12 -0.12 0.02 0.01 -0.10 0.02 14 6 -0.03 -0.01 0.00 0.07 0.26 -0.06 0.03 -0.03 0.01 15 6 0.00 0.00 0.00 -0.02 -0.06 0.01 0.08 0.08 -0.01 16 6 0.00 0.01 0.00 0.11 -0.08 0.02 -0.06 -0.01 0.00 17 6 0.00 0.00 0.00 -0.04 0.09 -0.02 0.04 -0.09 0.02 18 6 0.01 -0.01 0.00 -0.11 -0.09 0.01 0.03 0.05 -0.01 19 6 -0.01 0.00 0.00 0.14 -0.03 0.02 -0.10 0.00 0.00 20 1 0.05 -0.01 0.01 0.02 -0.02 0.01 0.23 -0.04 0.02 21 1 0.04 0.03 -0.01 0.07 0.15 -0.03 0.03 0.04 -0.01 22 1 -0.01 0.02 0.00 0.04 -0.10 0.02 -0.10 0.23 -0.05 23 1 0.02 0.01 0.00 -0.53 -0.01 -0.03 -0.10 -0.01 -0.01 24 1 0.01 0.01 0.00 -0.24 -0.34 0.07 -0.16 -0.22 0.05 25 1 0.18 -0.03 -0.01 0.29 -0.13 0.03 0.67 -0.11 0.03 26 1 -0.20 0.02 -0.02 0.03 0.06 -0.01 -0.48 0.09 0.00 27 1 -0.33 0.38 0.06 0.19 -0.30 -0.05 0.07 -0.08 -0.04 28 1 -0.67 -0.09 -0.07 0.11 -0.04 0.00 0.06 0.02 0.01 29 8 -0.11 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 30 1 0.10 -0.08 -0.03 0.00 0.04 0.01 -0.01 0.03 0.01 31 1 -0.04 0.03 -0.04 -0.01 0.06 0.01 0.00 0.01 0.00 61 62 63 A A A Frequencies -- 1359.8851 1364.8149 1412.2913 Red. masses -- 2.3830 1.3511 5.5518 Frc consts -- 2.5965 1.4828 6.5242 IR Inten -- 281.6607 0.9889 23.2142 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 -0.01 0.04 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 3 6 -0.02 0.06 0.01 -0.01 0.01 0.00 0.10 -0.07 0.00 4 6 0.02 -0.01 0.00 0.01 0.00 0.00 0.26 0.25 0.07 5 6 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.02 -0.13 -0.02 6 6 -0.05 0.05 0.00 -0.01 0.01 0.00 -0.07 -0.23 -0.05 7 6 -0.04 0.02 0.00 0.00 -0.01 0.00 0.07 0.38 0.07 8 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.10 -0.06 -0.02 9 1 0.09 -0.02 0.00 0.04 0.00 0.00 -0.19 -0.07 -0.02 10 6 0.16 0.01 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 11 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 12 6 -0.12 -0.04 0.01 0.03 -0.06 0.01 0.00 0.02 0.00 13 6 -0.11 0.04 -0.01 -0.02 0.04 -0.01 0.00 0.00 0.00 14 6 0.12 -0.08 0.02 -0.01 0.05 -0.01 0.00 0.00 0.00 15 6 0.04 0.05 -0.01 0.06 0.06 -0.01 0.00 0.00 0.00 16 6 -0.10 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 6 0.02 -0.05 0.01 0.03 -0.07 0.02 0.00 0.00 0.00 18 6 0.04 0.10 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 20 1 -0.24 0.03 -0.02 0.46 -0.07 0.04 0.00 0.00 0.00 21 1 -0.24 -0.24 0.05 0.16 0.19 -0.04 0.00 0.01 0.00 22 1 0.02 -0.05 0.01 -0.11 0.25 -0.06 0.00 0.01 0.00 23 1 0.22 -0.04 0.02 -0.27 0.02 -0.02 -0.01 0.00 0.00 24 1 0.01 0.00 0.00 -0.28 -0.38 0.08 -0.01 -0.01 0.00 25 1 0.31 0.03 -0.01 -0.44 0.05 -0.02 0.02 0.00 0.00 26 1 0.72 0.00 -0.02 0.31 -0.05 0.00 0.03 0.02 -0.02 27 1 0.05 -0.11 0.01 -0.03 0.03 0.02 -0.30 0.05 0.00 28 1 0.01 -0.05 -0.01 -0.03 -0.01 -0.01 -0.54 -0.19 -0.07 29 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 30 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.09 -0.28 0.02 31 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.05 -0.19 -0.07 64 65 66 A A A Frequencies -- 1453.5127 1496.9744 1501.7547 Red. masses -- 1.3966 2.7961 3.4306 Frc consts -- 1.7385 3.6917 4.5585 IR Inten -- 2.3641 54.4975 279.3269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.02 0.01 0.01 0.00 0.01 0.01 0.00 2 8 -0.05 -0.02 0.00 -0.04 -0.01 0.00 -0.06 -0.01 0.00 3 6 -0.01 0.07 0.01 0.13 -0.03 0.00 0.20 -0.04 0.01 4 6 -0.04 0.03 0.00 0.01 -0.02 0.00 0.04 -0.05 0.00 5 6 -0.03 -0.02 -0.01 -0.08 0.04 0.00 -0.14 0.05 0.00 6 6 0.01 0.03 0.01 0.10 -0.07 -0.01 0.16 -0.10 -0.01 7 6 0.00 -0.02 0.00 -0.12 -0.02 -0.01 -0.18 -0.03 -0.02 8 6 0.04 -0.03 0.00 -0.01 0.06 0.01 -0.03 0.10 0.02 9 1 0.03 -0.03 0.00 -0.05 0.08 0.01 -0.03 0.12 0.01 10 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.09 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.05 -0.01 0.00 -0.04 -0.02 0.00 13 6 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.03 -0.01 14 6 0.00 0.00 0.00 -0.06 0.13 -0.03 0.05 -0.10 0.02 15 6 0.00 0.00 0.00 0.11 0.01 0.00 -0.08 0.00 0.00 16 6 0.00 0.00 0.00 -0.10 -0.07 0.01 0.08 0.05 -0.01 17 6 0.00 0.00 0.00 -0.06 0.10 -0.02 0.04 -0.08 0.02 18 6 0.00 0.00 0.00 0.13 0.07 -0.01 -0.10 -0.04 0.00 19 6 0.00 0.00 0.00 -0.05 -0.09 0.02 0.05 0.07 -0.01 20 1 0.00 0.00 0.00 0.10 -0.13 0.03 -0.11 0.10 -0.03 21 1 0.00 0.01 0.00 -0.20 -0.38 0.08 0.13 0.27 -0.06 22 1 0.00 0.01 0.00 0.19 -0.51 0.12 -0.16 0.39 -0.09 23 1 0.00 0.00 0.00 0.26 -0.13 0.04 -0.22 0.10 -0.03 24 1 0.00 0.00 0.00 -0.07 -0.24 0.05 0.03 0.16 -0.04 25 1 0.01 0.00 0.00 -0.12 -0.01 0.00 0.09 0.02 -0.01 26 1 -0.03 0.00 0.01 -0.03 -0.02 0.00 0.19 -0.01 -0.01 27 1 0.09 -0.09 -0.02 -0.14 0.28 0.05 -0.19 0.42 0.08 28 1 0.06 -0.02 0.00 0.12 0.05 0.02 0.22 0.08 0.03 29 8 0.06 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 30 1 0.05 -0.67 -0.14 -0.05 -0.07 0.04 -0.10 -0.09 0.08 31 1 0.05 -0.67 -0.12 -0.06 -0.08 -0.05 -0.11 -0.10 -0.08 67 68 69 A A A Frequencies -- 1544.7856 1547.3711 1570.8530 Red. masses -- 2.9369 2.6188 1.2203 Frc consts -- 4.1292 3.6944 1.7741 IR Inten -- 211.8348 11.9017 20.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.03 0.00 0.00 0.08 0.01 -0.01 2 8 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 0.02 0.00 0.00 3 6 0.06 0.15 0.04 0.03 0.08 0.02 -0.04 -0.04 -0.01 4 6 0.15 -0.11 -0.01 0.08 -0.06 -0.01 -0.05 0.04 0.00 5 6 -0.13 -0.02 -0.01 -0.07 -0.01 -0.01 0.04 0.00 0.00 6 6 -0.01 0.05 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 7 6 0.13 -0.01 0.01 0.08 -0.01 0.00 -0.02 -0.01 0.00 8 6 -0.15 -0.04 -0.02 -0.08 -0.02 -0.01 0.04 0.01 0.00 9 1 0.35 0.00 0.02 0.20 0.00 0.01 -0.07 0.00 0.00 10 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.03 0.01 0.02 0.03 0.00 0.00 0.00 0.00 14 6 0.07 0.05 -0.01 -0.13 -0.08 0.01 0.00 0.00 0.00 15 6 0.00 -0.07 0.02 0.01 0.11 -0.02 0.00 0.00 0.00 16 6 -0.10 0.02 -0.01 0.15 -0.04 0.02 0.00 0.00 0.00 17 6 0.05 0.04 -0.01 -0.09 -0.05 0.01 0.00 0.00 0.00 18 6 -0.02 -0.08 0.02 0.05 0.13 -0.03 0.00 0.00 0.00 19 6 -0.07 0.03 -0.01 0.10 -0.05 0.02 0.00 0.00 0.00 20 1 0.28 -0.01 0.02 -0.41 0.00 -0.02 0.00 0.00 0.00 21 1 0.17 0.15 -0.03 -0.27 -0.26 0.05 0.00 0.00 0.00 22 1 0.09 -0.03 0.01 -0.13 0.00 -0.01 0.00 0.00 0.00 23 1 0.30 -0.02 0.02 -0.45 0.02 -0.03 0.00 0.00 0.00 24 1 0.19 0.15 -0.03 -0.29 -0.25 0.05 0.00 0.00 0.00 25 1 -0.06 -0.03 0.01 0.06 0.03 0.00 0.00 0.00 0.00 26 1 -0.06 0.02 0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 27 1 0.19 -0.22 -0.04 0.11 -0.13 -0.02 -0.02 0.01 0.00 28 1 0.35 0.00 0.02 0.19 0.00 0.01 -0.08 -0.01 -0.01 29 8 -0.05 0.03 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 30 1 -0.21 -0.02 0.23 -0.12 -0.01 0.13 -0.47 -0.13 0.50 31 1 -0.28 0.06 -0.13 -0.16 0.03 -0.08 -0.62 0.01 -0.31 70 71 72 A A A Frequencies -- 1657.0692 1683.5591 1686.6680 Red. masses -- 5.8091 6.1020 7.9255 Frc consts -- 9.3981 10.1902 13.2842 IR Inten -- 25.6885 10.0981 30.1616 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 -0.01 -0.06 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.28 -0.01 -0.02 4 6 0.00 0.00 0.00 0.07 0.05 0.01 0.36 0.27 0.08 5 6 0.00 0.00 0.00 -0.06 -0.03 -0.01 -0.33 -0.15 -0.05 6 6 0.00 0.00 0.00 0.01 0.02 0.00 0.06 0.09 0.02 7 6 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.12 -0.14 -0.04 8 6 0.00 0.00 0.00 0.05 0.00 0.00 0.31 0.00 0.02 9 1 -0.01 0.00 0.00 -0.05 -0.01 -0.01 -0.28 -0.06 -0.03 10 6 0.02 0.02 0.00 0.00 -0.05 0.00 0.00 -0.11 0.01 11 8 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.08 0.00 12 6 -0.11 0.02 -0.01 0.03 0.00 0.00 0.06 -0.01 0.00 13 6 0.09 0.00 0.00 -0.07 -0.01 0.00 -0.05 0.02 -0.01 14 6 0.10 -0.27 0.06 0.20 0.09 -0.01 -0.03 -0.04 0.01 15 6 0.01 0.19 -0.04 -0.25 -0.20 0.03 0.06 0.06 -0.01 16 6 0.16 -0.15 0.04 0.29 0.05 0.00 -0.07 -0.02 0.00 17 6 -0.15 0.33 -0.08 -0.12 -0.07 0.01 0.03 0.03 -0.01 18 6 0.04 -0.20 0.05 0.23 0.18 -0.03 -0.06 -0.06 0.01 19 6 -0.20 0.12 -0.04 -0.30 -0.04 -0.01 0.07 0.02 0.00 20 1 0.30 0.07 0.00 0.34 -0.12 0.05 -0.08 0.04 -0.01 21 1 0.23 0.00 0.01 -0.12 -0.28 0.06 0.04 0.08 -0.02 22 1 0.17 -0.44 0.10 -0.16 -0.03 0.00 0.05 0.00 0.00 23 1 -0.21 -0.14 0.02 -0.29 0.13 -0.05 0.07 -0.04 0.01 24 1 -0.26 -0.13 0.02 0.18 0.35 -0.08 -0.05 -0.08 0.02 25 1 0.04 -0.01 0.00 0.05 -0.01 0.01 0.07 0.02 0.00 26 1 0.17 0.04 -0.01 -0.05 -0.01 0.01 -0.03 -0.02 0.01 27 1 -0.01 0.01 0.00 0.04 -0.02 0.00 0.18 -0.07 -0.01 28 1 0.00 0.00 0.00 0.06 -0.03 0.00 0.36 -0.14 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.13 0.01 31 1 0.00 0.00 0.00 0.00 0.04 0.01 0.01 0.21 0.06 73 74 75 A A A Frequencies -- 1702.8473 1703.9533 1784.9481 Red. masses -- 8.1626 6.9935 10.0418 Frc consts -- 13.9453 11.9635 18.8501 IR Inten -- 29.9301 304.4446 161.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 2 8 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.28 0.33 0.05 -0.15 0.10 0.01 -0.02 -0.01 0.00 4 6 -0.06 -0.28 -0.06 0.04 -0.04 -0.01 0.05 0.03 0.01 5 6 -0.04 0.16 0.03 -0.09 0.03 0.00 -0.05 -0.02 -0.01 6 6 0.15 -0.30 -0.05 0.08 -0.09 -0.01 0.03 0.01 0.00 7 6 -0.03 0.28 0.05 -0.05 0.05 0.01 -0.02 -0.09 -0.01 8 6 0.20 -0.17 -0.02 0.13 -0.05 0.00 0.04 0.03 0.01 9 1 -0.14 -0.23 -0.05 -0.13 -0.08 -0.02 -0.06 0.03 0.01 10 6 -0.03 -0.08 0.00 0.06 0.21 0.00 -0.04 0.66 -0.02 11 8 0.01 0.03 0.00 0.00 -0.15 0.00 0.01 -0.43 0.01 12 6 0.16 -0.04 0.01 -0.38 0.10 -0.02 0.21 -0.11 0.02 13 6 -0.18 0.05 -0.01 0.42 -0.12 0.03 -0.23 0.08 -0.02 14 6 0.05 -0.03 0.01 -0.11 0.08 -0.02 0.07 -0.03 0.01 15 6 0.00 0.02 0.00 -0.01 -0.06 0.01 -0.01 0.01 0.00 16 6 0.00 -0.01 0.00 0.01 0.03 -0.01 0.01 -0.01 0.00 17 6 0.00 0.03 -0.01 0.00 -0.06 0.01 0.00 0.01 0.00 18 6 -0.02 -0.03 0.01 0.04 0.07 -0.01 -0.01 -0.02 0.00 19 6 0.00 0.02 0.00 -0.01 -0.05 0.01 -0.01 0.02 0.00 20 1 0.01 0.02 0.00 -0.01 -0.05 0.01 0.01 0.02 0.00 21 1 0.03 0.02 0.00 -0.07 -0.06 0.01 0.02 0.01 0.00 22 1 0.02 -0.02 0.00 -0.05 0.04 -0.01 0.01 -0.01 0.00 23 1 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.02 0.00 0.00 24 1 -0.01 0.01 -0.01 0.03 -0.03 0.01 0.01 0.04 -0.01 25 1 0.20 0.06 0.00 -0.47 -0.14 0.00 0.25 0.10 -0.02 26 1 -0.12 -0.07 0.01 0.33 0.18 -0.04 -0.36 -0.17 0.03 27 1 -0.27 0.29 0.04 -0.07 0.13 0.02 0.03 0.01 0.01 28 1 0.03 0.19 0.04 0.08 0.05 0.01 0.05 -0.01 0.00 29 8 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.00 0.03 0.06 0.00 0.04 0.02 0.00 0.01 0.01 31 1 -0.07 0.07 -0.03 -0.02 0.06 0.00 0.00 0.01 0.00 76 77 78 A A A Frequencies -- 3076.7804 3164.2136 3164.9722 Red. masses -- 1.0640 1.1072 1.0891 Frc consts -- 5.9343 6.5314 6.4275 IR Inten -- 117.5107 24.5810 0.1374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.05 0.01 -0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 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 0.00 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 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.98 -0.16 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.23 -0.04 0.26 0.65 -0.09 0.67 0.01 0.00 0.01 31 1 0.36 0.18 -0.84 -0.14 -0.06 0.29 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3180.0752 3186.5427 3193.5708 Red. masses -- 1.0861 1.0883 1.0914 Frc consts -- 6.4711 6.5109 6.5583 IR Inten -- 1.9363 0.0658 5.1092 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.01 0.00 0.03 -0.02 0.01 -0.04 0.03 -0.01 16 6 0.00 -0.03 0.01 0.01 0.05 -0.01 0.00 -0.02 0.00 17 6 0.04 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 18 6 -0.04 0.03 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 19 6 0.00 -0.05 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 20 1 0.07 0.55 -0.12 0.08 0.56 -0.12 0.06 0.43 -0.09 21 1 0.44 -0.33 0.10 0.13 -0.10 0.03 -0.26 0.19 -0.06 22 1 -0.43 -0.18 0.02 0.32 0.13 -0.01 0.49 0.20 -0.02 23 1 0.04 0.32 -0.07 -0.07 -0.53 0.12 0.02 0.20 -0.04 24 1 0.14 -0.11 0.03 -0.35 0.26 -0.08 0.46 -0.34 0.11 25 1 0.00 0.08 -0.01 0.00 0.04 -0.01 0.00 0.05 -0.01 26 1 0.00 0.02 0.00 0.01 -0.10 0.02 -0.01 0.15 -0.03 27 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.03 -0.01 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 29 8 0.00 0.00 0.00 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 -- 3201.5023 3208.9027 3211.9233 Red. masses -- 1.0955 1.0968 1.0918 Frc consts -- 6.6155 6.6539 6.6361 IR Inten -- 11.6193 7.6466 3.0714 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 6 6 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.04 -0.03 -0.01 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 0.04 -0.01 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 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.03 0.02 -0.01 16 6 0.01 0.04 -0.01 0.00 -0.04 0.01 0.00 0.03 -0.01 17 6 -0.02 -0.01 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 18 6 -0.04 0.03 -0.01 -0.03 0.02 -0.01 0.01 -0.01 0.00 19 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.05 -0.31 0.07 -0.02 -0.16 0.03 0.01 0.05 -0.01 21 1 0.48 -0.36 0.11 0.31 -0.23 0.07 -0.11 0.08 -0.03 22 1 0.20 0.09 -0.01 0.48 0.20 -0.02 -0.21 -0.08 0.01 23 1 -0.06 -0.42 0.09 0.06 0.48 -0.10 -0.04 -0.32 0.07 24 1 0.37 -0.27 0.08 -0.14 0.10 -0.03 0.30 -0.22 0.07 25 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 26 1 -0.01 0.21 -0.04 0.02 -0.37 0.06 0.03 -0.42 0.07 27 1 -0.08 -0.06 -0.02 0.26 0.17 0.06 0.46 0.30 0.10 28 1 0.00 0.04 0.01 0.01 -0.18 -0.03 0.03 -0.41 -0.08 29 8 0.00 0.00 0.00 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 -- 3220.9722 3227.6589 3233.7013 Red. masses -- 1.0923 1.0929 1.0913 Frc consts -- 6.6768 6.7081 6.7236 IR Inten -- 3.2921 7.6882 4.4596 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 6 0.00 0.07 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 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 0.01 -0.09 -0.02 0.00 0.00 0.00 9 1 0.00 -0.05 -0.01 -0.08 0.97 0.18 0.00 -0.05 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 24 1 -0.13 0.10 -0.03 -0.01 0.00 0.00 -0.07 0.05 -0.02 25 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 26 1 -0.04 0.55 -0.09 0.00 0.04 -0.01 -0.04 0.52 -0.08 27 1 -0.01 -0.01 0.00 0.05 0.03 0.01 0.62 0.40 0.14 28 1 0.06 -0.78 -0.16 0.00 -0.03 -0.01 -0.03 0.37 0.07 29 8 0.00 0.00 0.00 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 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 8 and mass 15.99491 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 -- 1219.56332******************** X 1.00000 0.00110 -0.00050 Y -0.00110 0.99998 -0.00545 Z 0.00049 0.00545 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07102 0.00604 0.00560 Rotational constants (GHZ): 1.47983 0.12583 0.11665 Zero-point vibrational energy 637861.6 (Joules/Mol) 152.45257 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.01 44.85 76.62 101.24 139.51 (Kelvin) 163.55 205.40 259.36 295.15 339.94 394.29 413.55 484.14 556.95 596.52 623.72 651.53 716.65 775.96 824.35 856.03 875.38 912.26 978.36 1020.64 1052.18 1077.08 1101.67 1145.65 1152.39 1218.38 1223.85 1252.61 1279.35 1307.45 1355.28 1364.26 1378.55 1393.47 1455.36 1473.40 1478.63 1481.87 1500.32 1509.94 1538.21 1585.37 1607.00 1639.68 1677.17 1686.55 1699.64 1736.80 1758.27 1784.61 1790.80 1852.81 1862.25 1905.18 1942.99 1956.57 1963.66 2031.97 2091.28 2153.81 2160.69 2222.60 2226.32 2260.10 2384.15 2422.26 2426.74 2450.01 2451.61 2568.14 4426.80 4552.59 4553.68 4575.41 4584.72 4594.83 4606.24 4616.89 4621.24 4634.25 4643.88 4652.57 Zero-point correction= 0.242949 (Hartree/Particle) Thermal correction to Energy= 0.258082 Thermal correction to Enthalpy= 0.259027 Thermal correction to Gibbs Free Energy= 0.197846 Sum of electronic and zero-point Energies= -842.289397 Sum of electronic and thermal Energies= -842.274263 Sum of electronic and thermal Enthalpies= -842.273319 Sum of electronic and thermal Free Energies= -842.334500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.949 58.149 128.765 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.474 Rotational 0.889 2.981 33.958 Vibrational 160.172 52.188 52.333 Vibration 1 0.593 1.986 6.835 Vibration 2 0.594 1.983 5.753 Vibration 3 0.596 1.976 4.693 Vibration 4 0.598 1.968 4.143 Vibration 5 0.603 1.951 3.514 Vibration 6 0.607 1.938 3.205 Vibration 7 0.616 1.910 2.767 Vibration 8 0.629 1.866 2.326 Vibration 9 0.640 1.833 2.087 Vibration 10 0.655 1.785 1.831 Vibration 11 0.676 1.721 1.571 Vibration 12 0.685 1.697 1.489 Vibration 13 0.717 1.603 1.229 Vibration 14 0.756 1.498 1.011 Vibration 15 0.778 1.439 0.911 Vibration 16 0.794 1.397 0.847 Vibration 17 0.811 1.355 0.787 Vibration 18 0.854 1.254 0.663 Vibration 19 0.894 1.163 0.567 Vibration 20 0.929 1.090 0.499 Vibration 21 0.953 1.042 0.458 Vibration 22 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.993858D-91 -91.002676 -209.541405 Total V=0 0.556805D+21 20.745703 47.768746 Vib (Bot) 0.107287-105 -105.969451 -244.003679 Vib (Bot) 1 0.114575D+02 1.059089 2.438644 Vib (Bot) 2 0.664150D+01 0.822266 1.893337 Vib (Bot) 3 0.388045D+01 0.588883 1.355952 Vib (Bot) 4 0.293076D+01 0.466980 1.075261 Vib (Bot) 5 0.211778D+01 0.325881 0.750369 Vib (Bot) 6 0.180031D+01 0.255348 0.587960 Vib (Bot) 7 0.142324D+01 0.153278 0.352936 Vib (Bot) 8 0.111411D+01 0.046930 0.108060 Vib (Bot) 9 0.970066D+00 -0.013199 -0.030391 Vib (Bot) 10 0.831299D+00 -0.080243 -0.184766 Vib (Bot) 11 0.703760D+00 -0.152575 -0.351317 Vib (Bot) 12 0.666244D+00 -0.176367 -0.406100 Vib (Bot) 13 0.553034D+00 -0.257248 -0.592336 Vib (Bot) 14 0.464745D+00 -0.332785 -0.766267 Vib (Bot) 15 0.425255D+00 -0.371351 -0.855066 Vib (Bot) 16 0.400825D+00 -0.397045 -0.914230 Vib (Bot) 17 0.377819D+00 -0.422716 -0.973340 Vib (Bot) 18 0.330519D+00 -0.480804 -1.107092 Vib (Bot) 19 0.293959D+00 -0.531713 -1.224315 Vib (Bot) 20 0.267836D+00 -0.572131 -1.317380 Vib (Bot) 21 0.252268D+00 -0.598138 -1.377264 Vib (Bot) 22 0.243293D+00 -0.613870 -1.413487 Vib (V=0) 0.601073D+06 5.778927 13.306471 Vib (V=0) 1 0.119684D+02 1.078036 2.482269 Vib (V=0) 2 0.716029D+01 0.854931 1.968551 Vib (V=0) 3 0.441253D+01 0.644688 1.484449 Vib (V=0) 4 0.347310D+01 0.540718 1.245048 Vib (V=0) 5 0.267600D+01 0.427487 0.984325 Vib (V=0) 6 0.236846D+01 0.374465 0.862238 Vib (V=0) 7 0.200851D+01 0.302875 0.697395 Vib (V=0) 8 0.172117D+01 0.235823 0.543003 Vib (V=0) 9 0.159134D+01 0.201764 0.464578 Vib (V=0) 10 0.147008D+01 0.167341 0.385318 Vib (V=0) 11 0.136330D+01 0.134590 0.309905 Vib (V=0) 12 0.133300D+01 0.124829 0.287428 Vib (V=0) 13 0.124555D+01 0.095362 0.219578 Vib (V=0) 14 0.118263D+01 0.072850 0.167743 Vib (V=0) 15 0.115639D+01 0.063103 0.145299 Vib (V=0) 16 0.114083D+01 0.057220 0.131754 Vib (V=0) 17 0.112670D+01 0.051807 0.119289 Vib (V=0) 18 0.109937D+01 0.041143 0.094736 Vib (V=0) 19 0.108001D+01 0.033428 0.076971 Vib (V=0) 20 0.106722D+01 0.028253 0.065055 Vib (V=0) 21 0.106003D+01 0.025320 0.058302 Vib (V=0) 22 0.105605D+01 0.023685 0.054536 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.157311D+09 8.196759 18.873736 Rotational 0.588866D+07 6.770016 15.588539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014964 0.000007081 0.000010906 2 8 -0.000005885 0.000011021 0.000007041 3 6 0.000003976 0.000004338 -0.000000653 4 6 -0.000016281 0.000000333 0.000012784 5 6 -0.000002438 -0.000002837 0.000008935 6 6 -0.000003868 -0.000004007 -0.000007728 7 6 -0.000012669 0.000007127 0.000009561 8 6 0.000006687 0.000009495 0.000007729 9 1 0.000001641 0.000013422 0.000003620 10 6 0.000008376 0.000003802 -0.000003134 11 8 0.000006372 0.000009433 -0.000001399 12 6 0.000001296 0.000004508 0.000004451 13 6 0.000010371 0.000004895 -0.000006740 14 6 0.000003824 -0.000002377 -0.000006919 15 6 0.000002123 -0.000008042 -0.000002684 16 6 -0.000001385 -0.000010690 -0.000007733 17 6 0.000003109 -0.000008574 -0.000007569 18 6 0.000008526 -0.000002279 -0.000010674 19 6 0.000012408 0.000000515 -0.000005654 20 1 0.000013593 0.000004022 -0.000009549 21 1 0.000013674 -0.000002149 -0.000012877 22 1 0.000003632 -0.000011330 -0.000010842 23 1 -0.000004120 -0.000014634 -0.000004539 24 1 -0.000005134 -0.000008430 -0.000001309 25 1 0.000008582 0.000004550 -0.000004744 26 1 -0.000003877 -0.000006194 -0.000000429 27 1 -0.000004985 -0.000006940 0.000003418 28 1 -0.000011864 -0.000009905 0.000004163 29 8 -0.000007047 0.000000084 0.000009045 30 1 -0.000010205 0.000008557 0.000014948 31 1 -0.000003469 0.000005203 0.000008574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016281 RMS 0.000007787 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008380 RMS 0.000001777 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 --- 0.00101 0.00242 0.00396 0.00531 0.01628 Eigenvalues --- 0.01650 0.01750 0.01758 0.01839 0.01848 Eigenvalues --- 0.01942 0.02013 0.02088 0.02273 0.02317 Eigenvalues --- 0.02410 0.02551 0.02553 0.02702 0.02820 Eigenvalues --- 0.02875 0.02899 0.02958 0.03049 0.03326 Eigenvalues --- 0.04895 0.08303 0.09978 0.10317 0.10476 Eigenvalues --- 0.10516 0.10743 0.10834 0.11387 0.11719 Eigenvalues --- 0.11972 0.11985 0.12235 0.12610 0.13031 Eigenvalues --- 0.16997 0.17213 0.18179 0.18729 0.19132 Eigenvalues --- 0.19232 0.19323 0.19818 0.20170 0.21962 Eigenvalues --- 0.22815 0.23881 0.24709 0.28840 0.29462 Eigenvalues --- 0.30161 0.30990 0.31969 0.34007 0.34584 Eigenvalues --- 0.34768 0.35403 0.35827 0.35989 0.36053 Eigenvalues --- 0.36056 0.36160 0.36338 0.36445 0.36745 Eigenvalues --- 0.37426 0.38608 0.39150 0.39847 0.42778 Eigenvalues --- 0.43088 0.43475 0.44346 0.45825 0.48309 Eigenvalues --- 0.48775 0.48882 0.50871 0.53184 0.54236 Eigenvalues --- 0.61956 0.84595 Angle between quadratic step and forces= 73.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042511 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68294 0.00000 0.00000 -0.00001 -0.00001 2.68293 R2 2.69415 0.00000 0.00000 0.00002 0.00002 2.69417 R3 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R4 2.06646 0.00000 0.00000 0.00000 0.00000 2.06645 R5 2.58284 0.00000 0.00000 0.00001 0.00001 2.58285 R6 2.62814 -0.00001 0.00000 -0.00003 -0.00003 2.62811 R7 2.57897 0.00000 0.00000 0.00001 0.00001 2.57898 R8 2.59087 0.00000 0.00000 0.00001 0.00001 2.59088 R9 2.56981 0.00000 0.00000 0.00000 0.00000 2.56981 R10 2.64207 -0.00001 0.00000 -0.00002 -0.00002 2.64205 R11 2.04017 0.00000 0.00000 0.00000 0.00000 2.04017 R12 2.62606 0.00000 0.00000 0.00002 0.00002 2.62607 R13 2.04009 0.00000 0.00000 0.00000 0.00000 2.04010 R14 2.65905 -0.00001 0.00000 -0.00003 -0.00003 2.65903 R15 2.82319 0.00000 0.00000 -0.00001 -0.00001 2.82318 R16 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 R17 2.29397 0.00000 0.00000 0.00000 0.00000 2.29396 R18 2.80768 0.00000 0.00000 0.00000 0.00000 2.80768 R19 2.52125 0.00000 0.00000 -0.00001 -0.00001 2.52124 R20 2.04013 0.00000 0.00000 0.00001 0.00001 2.04014 R21 2.76509 0.00000 0.00000 -0.00001 -0.00001 2.76508 R22 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R23 2.64140 0.00000 0.00000 -0.00001 -0.00001 2.64139 R24 2.63666 0.00000 0.00000 0.00000 0.00000 2.63667 R25 2.61253 0.00000 0.00000 -0.00001 -0.00001 2.61252 R26 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R27 2.62787 0.00000 0.00000 0.00000 0.00000 2.62787 R28 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R29 2.61968 0.00000 0.00000 0.00000 0.00000 2.61968 R30 2.04366 0.00000 0.00000 0.00000 0.00000 2.04365 R31 2.61993 0.00000 0.00000 -0.00001 -0.00001 2.61993 R32 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R33 2.04614 0.00000 0.00000 0.00000 0.00000 2.04613 A1 1.87383 0.00000 0.00000 -0.00001 -0.00001 1.87382 A2 1.91408 0.00000 0.00000 0.00000 0.00000 1.91408 A3 1.91383 0.00000 0.00000 0.00000 0.00000 1.91383 A4 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A5 1.90490 0.00000 0.00000 -0.00001 -0.00001 1.90489 A6 1.94724 0.00000 0.00000 0.00002 0.00002 1.94725 A7 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 A8 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A9 2.24919 0.00000 0.00000 -0.00001 -0.00001 2.24918 A10 2.12936 0.00000 0.00000 0.00001 0.00001 2.12937 A11 2.12875 0.00000 0.00000 0.00000 0.00000 2.12874 A12 1.91149 0.00000 0.00000 0.00001 0.00001 1.91150 A13 2.24274 0.00000 0.00000 0.00000 0.00000 2.24273 A14 2.03608 0.00000 0.00000 0.00000 0.00000 2.03608 A15 2.11775 0.00000 0.00000 -0.00001 -0.00001 2.11774 A16 2.12935 0.00000 0.00000 0.00001 0.00001 2.12936 A17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A18 2.06203 0.00000 0.00000 0.00005 0.00005 2.06208 A19 2.09659 0.00000 0.00000 -0.00005 -0.00005 2.09654 A20 2.10420 0.00000 0.00000 0.00000 0.00000 2.10421 A21 2.14283 -0.00001 0.00000 -0.00005 -0.00005 2.14278 A22 2.03576 0.00001 0.00000 0.00005 0.00005 2.03581 A23 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04384 A24 2.14514 0.00000 0.00000 -0.00002 -0.00002 2.14511 A25 2.09420 0.00000 0.00000 0.00003 0.00003 2.09423 A26 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 A27 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 A28 2.11419 0.00000 0.00000 0.00001 0.00001 2.11420 A29 2.08839 0.00000 0.00000 0.00002 0.00002 2.08841 A30 2.07506 0.00000 0.00000 -0.00004 -0.00004 2.07502 A31 2.11950 0.00000 0.00000 0.00002 0.00002 2.11953 A32 2.22103 0.00000 0.00000 0.00000 0.00000 2.22104 A33 2.03381 0.00000 0.00000 -0.00001 -0.00001 2.03380 A34 2.02834 0.00000 0.00000 0.00001 0.00001 2.02835 A35 2.14522 0.00000 0.00000 -0.00001 -0.00001 2.14520 A36 2.07089 0.00000 0.00000 0.00001 0.00001 2.07090 A37 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 A38 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A39 2.09443 0.00000 0.00000 -0.00002 -0.00002 2.09440 A40 2.08282 0.00000 0.00000 0.00002 0.00002 2.08284 A41 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A42 2.09120 0.00000 0.00000 0.00001 0.00001 2.09121 A43 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A44 2.08991 0.00000 0.00000 0.00001 0.00001 2.08992 A45 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A46 2.09770 0.00000 0.00000 0.00000 0.00000 2.09769 A47 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A48 2.09795 0.00000 0.00000 -0.00001 -0.00001 2.09794 A49 2.09250 0.00000 0.00000 0.00001 0.00001 2.09251 A50 2.11176 0.00000 0.00000 0.00000 0.00000 2.11176 A51 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 A52 2.09549 0.00000 0.00000 0.00001 0.00001 2.09550 A53 1.84583 0.00000 0.00000 -0.00001 -0.00001 1.84582 D1 0.26653 0.00000 0.00000 0.00002 0.00002 0.26656 D2 2.33840 0.00000 0.00000 0.00002 0.00002 2.33842 D3 -1.80094 0.00000 0.00000 0.00004 0.00004 -1.80090 D4 -0.26336 0.00000 0.00000 -0.00002 -0.00002 -0.26338 D5 -2.33884 0.00000 0.00000 -0.00002 -0.00002 -2.33886 D6 1.80987 0.00000 0.00000 -0.00003 -0.00003 1.80984 D7 -0.16966 0.00000 0.00000 -0.00002 -0.00002 -0.16968 D8 2.99754 0.00000 0.00000 -0.00002 -0.00002 2.99752 D9 -3.11608 0.00000 0.00000 -0.00001 -0.00001 -3.11609 D10 0.00541 0.00000 0.00000 0.00001 0.00001 0.00542 D11 0.00200 0.00000 0.00000 -0.00001 -0.00001 0.00199 D12 3.12349 0.00000 0.00000 0.00001 0.00001 3.12350 D13 3.10437 0.00000 0.00000 -0.00001 -0.00001 3.10436 D14 -0.03856 0.00000 0.00000 0.00000 0.00000 -0.03855 D15 -0.00868 0.00000 0.00000 -0.00002 -0.00002 -0.00870 D16 3.13158 0.00000 0.00000 0.00000 0.00000 3.13157 D17 0.00534 0.00000 0.00000 0.00003 0.00003 0.00537 D18 -3.13433 0.00000 0.00000 0.00002 0.00002 -3.13432 D19 -3.11204 0.00000 0.00000 0.00001 0.00001 -3.11204 D20 0.03147 0.00000 0.00000 -0.00001 -0.00001 0.03146 D21 0.16051 0.00000 0.00000 0.00001 0.00001 0.16051 D22 -3.00288 0.00000 0.00000 0.00003 0.00003 -3.00285 D23 -0.00578 0.00000 0.00000 -0.00002 -0.00002 -0.00580 D24 -3.11413 0.00000 0.00000 -0.00001 -0.00001 -3.11415 D25 3.13388 0.00000 0.00000 -0.00001 -0.00001 3.13387 D26 0.02552 0.00000 0.00000 0.00000 0.00000 0.02552 D27 -0.00093 0.00000 0.00000 -0.00001 -0.00001 -0.00093 D28 -3.11141 0.00000 0.00000 0.00002 0.00002 -3.11139 D29 3.10678 0.00000 0.00000 -0.00001 -0.00001 3.10677 D30 -0.00370 0.00000 0.00000 0.00001 0.00001 -0.00369 D31 0.00810 0.00000 0.00000 0.00002 0.00002 0.00813 D32 -3.13220 0.00000 0.00000 0.00001 0.00001 -3.13219 D33 3.12043 0.00000 0.00000 0.00000 0.00000 3.12043 D34 -0.01987 0.00000 0.00000 -0.00001 -0.00001 -0.01989 D35 2.88432 0.00000 0.00000 -0.00021 -0.00021 2.88411 D36 -0.27094 0.00000 0.00000 -0.00020 -0.00020 -0.27114 D37 -0.22730 0.00000 0.00000 -0.00019 -0.00019 -0.22748 D38 2.90063 0.00000 0.00000 -0.00018 -0.00018 2.90045 D39 3.01622 0.00000 0.00000 -0.00051 -0.00051 3.01570 D40 -0.14807 0.00000 0.00000 -0.00053 -0.00053 -0.14859 D41 -0.13920 0.00000 0.00000 -0.00050 -0.00050 -0.13970 D42 2.97970 0.00000 0.00000 -0.00052 -0.00052 2.97919 D43 3.12550 0.00000 0.00000 0.00000 0.00000 3.12550 D44 -0.01950 0.00000 0.00000 0.00003 0.00003 -0.01947 D45 0.00719 0.00000 0.00000 0.00001 0.00001 0.00720 D46 -3.13781 0.00000 0.00000 0.00004 0.00004 -3.13776 D47 -0.06589 0.00000 0.00000 -0.00004 -0.00004 -0.06593 D48 3.07746 0.00000 0.00000 -0.00005 -0.00005 3.07741 D49 3.07909 0.00000 0.00000 -0.00007 -0.00007 3.07903 D50 -0.06074 0.00000 0.00000 -0.00008 -0.00008 -0.06081 D51 3.13942 0.00000 0.00000 -0.00003 -0.00003 3.13939 D52 -0.00968 0.00000 0.00000 -0.00003 -0.00003 -0.00971 D53 -0.00393 0.00000 0.00000 -0.00002 -0.00002 -0.00395 D54 3.13016 0.00000 0.00000 -0.00002 -0.00002 3.13013 D55 -3.13818 0.00000 0.00000 0.00003 0.00003 -3.13815 D56 0.00247 0.00000 0.00000 0.00002 0.00002 0.00250 D57 0.00510 0.00000 0.00000 0.00002 0.00002 0.00512 D58 -3.13744 0.00000 0.00000 0.00001 0.00001 -3.13743 D59 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D60 3.13975 0.00000 0.00000 0.00001 0.00001 3.13976 D61 -3.13359 0.00000 0.00000 0.00001 0.00001 -3.13358 D62 0.00562 0.00000 0.00000 0.00001 0.00001 0.00563 D63 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D64 3.14056 0.00000 0.00000 0.00001 0.00001 3.14057 D65 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D66 0.00135 0.00000 0.00000 0.00001 0.00001 0.00136 D67 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D68 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D69 -3.13940 0.00000 0.00000 -0.00001 -0.00001 -3.13941 D70 0.00191 0.00000 0.00000 -0.00001 -0.00001 0.00191 D71 -0.00287 0.00000 0.00000 -0.00001 -0.00001 -0.00287 D72 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D73 3.13900 0.00000 0.00000 -0.00001 -0.00001 3.13899 D74 -0.00164 0.00000 0.00000 -0.00001 -0.00001 -0.00164 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-3.635519D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4198 -DE/DX = 0.0 ! ! R2 R(1,29) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3668 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3647 -DE/DX = 0.0 ! ! R8 R(4,5) 1.371 -DE/DX = 0.0 ! ! R9 R(4,29) 1.3599 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3981 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0796 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R13 R(6,27) 1.0796 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4071 -DE/DX = 0.0 ! ! R15 R(7,10) 1.494 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0798 -DE/DX = 0.0 ! ! R17 R(10,11) 1.2139 -DE/DX = 0.0 ! ! R18 R(10,12) 1.4858 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3342 -DE/DX = 0.0 ! ! R20 R(12,26) 1.0796 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4632 -DE/DX = 0.0 ! ! R22 R(13,25) 1.0858 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3978 -DE/DX = 0.0 ! ! R24 R(14,19) 1.3953 -DE/DX = 0.0 ! ! R25 R(15,16) 1.3825 -DE/DX = 0.0 ! ! R26 R(15,24) 1.0815 -DE/DX = 0.0 ! ! R27 R(16,17) 1.3906 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0815 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3863 -DE/DX = 0.0 ! ! R30 R(17,22) 1.0815 -DE/DX = 0.0 ! ! R31 R(18,19) 1.3864 -DE/DX = 0.0 ! ! R32 R(18,21) 1.0814 -DE/DX = 0.0 ! ! R33 R(19,20) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,29) 107.3624 -DE/DX = 0.0 ! ! A2 A(2,1,30) 109.6687 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.6544 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.3467 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.1428 -DE/DX = 0.0 ! ! A6 A(30,1,31) 111.5685 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8226 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.1113 -DE/DX = 0.0 ! ! A9 A(2,3,8) 128.8693 -DE/DX = 0.0 ! ! A10 A(4,3,8) 122.0031 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.9683 -DE/DX = 0.0 ! ! A12 A(3,4,29) 109.5205 -DE/DX = 0.0 ! ! A13 A(5,4,29) 128.4994 -DE/DX = 0.0 ! ! A14 A(4,5,6) 116.6589 -DE/DX = 0.0 ! ! A15 A(4,5,28) 121.3381 -DE/DX = 0.0 ! ! A16 A(6,5,28) 122.0029 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.7013 -DE/DX = 0.0 ! ! A18 A(5,6,27) 118.1457 -DE/DX = 0.0 ! ! A19 A(7,6,27) 120.1255 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5619 -DE/DX = 0.0 ! ! A21 A(6,7,10) 122.7752 -DE/DX = 0.0 ! ! A22 A(8,7,10) 116.6404 -DE/DX = 0.0 ! ! A23 A(3,8,7) 117.1039 -DE/DX = 0.0 ! ! A24 A(3,8,9) 122.9074 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.9887 -DE/DX = 0.0 ! ! A26 A(7,10,11) 120.0314 -DE/DX = 0.0 ! ! A27 A(7,10,12) 118.8295 -DE/DX = 0.0 ! ! A28 A(11,10,12) 121.1344 -DE/DX = 0.0 ! ! A29 A(10,12,13) 119.656 -DE/DX = 0.0 ! ! A30 A(10,12,26) 118.8923 -DE/DX = 0.0 ! ! A31 A(13,12,26) 121.4386 -DE/DX = 0.0 ! ! A32 A(12,13,14) 127.2559 -DE/DX = 0.0 ! ! A33 A(12,13,25) 116.5285 -DE/DX = 0.0 ! ! A34 A(14,13,25) 116.2153 -DE/DX = 0.0 ! ! A35 A(13,14,15) 122.9118 -DE/DX = 0.0 ! ! A36 A(13,14,19) 118.6532 -DE/DX = 0.0 ! ! A37 A(15,14,19) 118.4349 -DE/DX = 0.0 ! ! A38 A(14,15,16) 120.66 -DE/DX = 0.0 ! ! A39 A(14,15,24) 120.0018 -DE/DX = 0.0 ! ! A40 A(16,15,24) 119.3368 -DE/DX = 0.0 ! ! A41 A(15,16,17) 120.2615 -DE/DX = 0.0 ! ! A42 A(15,16,23) 119.8169 -DE/DX = 0.0 ! ! A43 A(17,16,23) 119.9214 -DE/DX = 0.0 ! ! A44 A(16,17,18) 119.7432 -DE/DX = 0.0 ! ! A45 A(16,17,22) 120.0674 -DE/DX = 0.0 ! ! A46 A(18,17,22) 120.1891 -DE/DX = 0.0 ! ! A47 A(17,18,19) 119.9046 -DE/DX = 0.0 ! ! A48 A(17,18,21) 120.204 -DE/DX = 0.0 ! ! A49 A(19,18,21) 119.8915 -DE/DX = 0.0 ! ! A50 A(14,19,18) 120.9951 -DE/DX = 0.0 ! ! A51 A(14,19,20) 118.9419 -DE/DX = 0.0 ! ! A52 A(18,19,20) 120.0629 -DE/DX = 0.0 ! ! A53 A(1,29,4) 105.7583 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) 15.2712 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) 133.9802 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -103.186 -DE/DX = 0.0 ! ! D4 D(2,1,29,4) -15.0894 -DE/DX = 0.0 ! ! D5 D(30,1,29,4) -134.0059 -DE/DX = 0.0 ! ! D6 D(31,1,29,4) 103.6979 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -9.7209 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 171.7466 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.5382 -DE/DX = 0.0 ! ! D10 D(2,3,4,29) 0.31 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 0.1145 -DE/DX = 0.0 ! ! D12 D(8,3,4,29) 178.9627 -DE/DX = 0.0 ! ! D13 D(2,3,8,7) 177.8673 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -2.2091 -DE/DX = 0.0 ! ! D15 D(4,3,8,7) -0.4975 -DE/DX = 0.0 ! ! D16 D(4,3,8,9) 179.4261 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.3059 -DE/DX = 0.0 ! ! D18 D(3,4,5,28) -179.584 -DE/DX = 0.0 ! ! D19 D(29,4,5,6) -178.3069 -DE/DX = 0.0 ! ! D20 D(29,4,5,28) 1.8032 -DE/DX = 0.0 ! ! D21 D(3,4,29,1) 9.1963 -DE/DX = 0.0 ! ! D22 D(5,4,29,1) -172.0523 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3313 -DE/DX = 0.0 ! ! D24 D(4,5,6,27) -178.4267 -DE/DX = 0.0 ! ! D25 D(28,5,6,7) 179.5578 -DE/DX = 0.0 ! ! D26 D(28,5,6,27) 1.4624 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0531 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -178.2704 -DE/DX = 0.0 ! ! D29 D(27,6,7,8) 178.0053 -DE/DX = 0.0 ! ! D30 D(27,6,7,10) -0.212 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.4641 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.4618 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 178.7873 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -1.1387 -DE/DX = 0.0 ! ! D35 D(6,7,10,11) 165.2596 -DE/DX = 0.0 ! ! D36 D(6,7,10,12) -15.5235 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) -13.0231 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) 166.1938 -DE/DX = 0.0 ! ! D39 D(7,10,12,13) 172.8165 -DE/DX = 0.0 ! ! D40 D(7,10,12,26) -8.4836 -DE/DX = 0.0 ! ! D41 D(11,10,12,13) -7.9756 -DE/DX = 0.0 ! ! D42 D(11,10,12,26) 170.7243 -DE/DX = 0.0 ! ! D43 D(10,12,13,14) 179.0778 -DE/DX = 0.0 ! ! D44 D(10,12,13,25) -1.1172 -DE/DX = 0.0 ! ! D45 D(26,12,13,14) 0.412 -DE/DX = 0.0 ! ! D46 D(26,12,13,25) -179.7831 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) -3.7755 -DE/DX = 0.0 ! ! D48 D(12,13,14,19) 176.3254 -DE/DX = 0.0 ! ! D49 D(25,13,14,15) 176.4191 -DE/DX = 0.0 ! ! D50 D(25,13,14,19) -3.4801 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 179.8757 -DE/DX = 0.0 ! ! D52 D(13,14,15,24) -0.5546 -DE/DX = 0.0 ! ! D53 D(19,14,15,16) -0.2249 -DE/DX = 0.0 ! ! D54 D(19,14,15,24) 179.3447 -DE/DX = 0.0 ! ! D55 D(13,14,19,18) -179.8042 -DE/DX = 0.0 ! ! D56 D(13,14,19,20) 0.1416 -DE/DX = 0.0 ! ! D57 D(15,14,19,18) 0.2921 -DE/DX = 0.0 ! ! D58 D(15,14,19,20) -179.7621 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) 0.0311 -DE/DX = 0.0 ! ! D60 D(14,15,16,23) 179.8947 -DE/DX = 0.0 ! ! D61 D(24,15,16,17) -179.5414 -DE/DX = 0.0 ! ! D62 D(24,15,16,23) 0.3221 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 0.102 -DE/DX = 0.0 ! ! D64 D(15,16,17,22) 179.9407 -DE/DX = 0.0 ! ! D65 D(23,16,17,18) -179.7615 -DE/DX = 0.0 ! ! D66 D(23,16,17,22) 0.0772 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) -0.036 -DE/DX = 0.0 ! ! D68 D(16,17,18,21) 179.9482 -DE/DX = 0.0 ! ! D69 D(22,17,18,19) -179.8745 -DE/DX = 0.0 ! ! D70 D(22,17,18,21) 0.1097 -DE/DX = 0.0 ! ! D71 D(17,18,19,14) -0.1643 -DE/DX = 0.0 ! ! D72 D(17,18,19,20) 179.8905 -DE/DX = 0.0 ! ! D73 D(21,18,19,14) 179.8514 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1321 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 17:29:31 2016.