Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42142/Gau-1438.inp -scrdir=/home/scan-user-1/run/42142/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 1439. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5368498.cx1/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 4 D2 0 H 3 B5 2 A4 1 D3 0 O 4 B6 3 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 2 B9 1 A8 8 D7 0 C 2 B10 1 A9 8 D8 0 C 11 B11 2 A10 1 D9 0 C 11 B12 2 A11 1 D10 0 H 12 B13 11 A12 2 D11 0 H 12 B14 11 A13 2 D12 0 C 12 B15 11 A14 2 D13 0 C 13 B16 11 A15 2 D14 0 H 13 B17 11 A16 2 D15 0 H 16 B18 12 A17 11 D16 0 H 16 B19 12 A18 11 D17 0 C 17 B20 13 A19 11 D18 0 H 17 B21 13 A20 11 D19 0 H 21 B22 17 A21 13 D20 0 Variables: B1 1.48912 B2 1.40848 B3 1.48922 B4 1.09288 B5 1.09292 B6 1.22053 B7 1.22054 B8 1.40895 B9 2.56127 B10 2.16303 B11 1.4905 B12 1.39301 B13 1.12242 B14 1.12611 B15 1.52295 B16 1.39723 B17 1.10062 B18 1.12242 B19 1.12611 B20 1.39309 B21 1.10062 B22 1.10237 A1 107.00151 A2 106.99677 A3 120.5135 A4 126.14718 A5 134.7656 A6 134.76972 A7 109.01854 A8 89.85681 A9 100.01227 A10 94.81763 A11 96.74778 A12 110.08313 A13 107.45732 A14 113.55933 A15 118.21611 A16 120.73282 A17 109.94351 A18 109.07868 A19 118.21519 A20 120.32828 A21 119.96993 D1 0.00616 D2 153.68013 D3 151.72207 D4 179.08468 D5 -179.09616 D6 -0.33061 D7 45.70413 D8 68.91252 D9 174.9714 D10 54.03332 D11 55.31847 D12 170.83769 D13 -68.43631 D14 65.86454 D15 -104.4181 D16 123.85085 D17 -119.78648 D18 -0.00751 D19 -170.32851 D20 -169.24972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4891 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.409 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.5613 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.163 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.728 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.7069 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.7212 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.7276 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.7063 calculate D2E/DX2 analytically ! ! R15 R(3,19) 2.7211 calculate D2E/DX2 analytically ! ! R16 R(3,21) 2.1618 calculate D2E/DX2 analytically ! ! R17 R(3,23) 2.5603 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.2205 calculate D2E/DX2 analytically ! ! R19 R(4,9) 1.409 calculate D2E/DX2 analytically ! ! R20 R(5,11) 2.3996 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.6656 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.6657 calculate D2E/DX2 analytically ! ! R23 R(6,21) 2.3989 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.1023 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.4905 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.393 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R28 R(12,15) 1.1261 calculate D2E/DX2 analytically ! ! R29 R(12,16) 1.523 calculate D2E/DX2 analytically ! ! R30 R(13,17) 1.3972 calculate D2E/DX2 analytically ! ! R31 R(13,18) 1.1006 calculate D2E/DX2 analytically ! ! R32 R(16,19) 1.1224 calculate D2E/DX2 analytically ! ! R33 R(16,20) 1.1261 calculate D2E/DX2 analytically ! ! R34 R(16,21) 1.4906 calculate D2E/DX2 analytically ! ! R35 R(17,21) 1.3931 calculate D2E/DX2 analytically ! ! R36 R(17,22) 1.1006 calculate D2E/DX2 analytically ! ! R37 R(21,23) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 134.7697 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.0186 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 116.2095 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.0015 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.5135 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 89.8568 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 100.0123 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 132.8376 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 81.597 calculate D2E/DX2 analytically ! ! A10 A(1,2,14) 146.0585 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 126.1581 calculate D2E/DX2 analytically ! ! A12 A(3,2,10) 132.7878 calculate D2E/DX2 analytically ! ! A13 A(3,2,11) 107.5664 calculate D2E/DX2 analytically ! ! A14 A(3,2,12) 91.1981 calculate D2E/DX2 analytically ! ! A15 A(3,2,13) 89.8721 calculate D2E/DX2 analytically ! ! A16 A(3,2,14) 99.3094 calculate D2E/DX2 analytically ! ! A17 A(5,2,10) 73.8855 calculate D2E/DX2 analytically ! ! A18 A(5,2,13) 119.2028 calculate D2E/DX2 analytically ! ! A19 A(5,2,14) 52.5211 calculate D2E/DX2 analytically ! ! A20 A(10,2,12) 49.3068 calculate D2E/DX2 analytically ! ! A21 A(10,2,13) 48.4489 calculate D2E/DX2 analytically ! ! A22 A(10,2,14) 56.2966 calculate D2E/DX2 analytically ! ! A23 A(11,2,14) 50.7187 calculate D2E/DX2 analytically ! ! A24 A(12,2,13) 54.694 calculate D2E/DX2 analytically ! ! A25 A(13,2,14) 77.3369 calculate D2E/DX2 analytically ! ! A26 A(2,3,4) 106.9968 calculate D2E/DX2 analytically ! ! A27 A(2,3,6) 126.1472 calculate D2E/DX2 analytically ! ! A28 A(2,3,16) 91.2065 calculate D2E/DX2 analytically ! ! A29 A(2,3,17) 89.8896 calculate D2E/DX2 analytically ! ! A30 A(2,3,19) 99.3053 calculate D2E/DX2 analytically ! ! A31 A(2,3,21) 107.5863 calculate D2E/DX2 analytically ! ! A32 A(2,3,23) 132.8183 calculate D2E/DX2 analytically ! ! A33 A(4,3,6) 120.5047 calculate D2E/DX2 analytically ! ! A34 A(4,3,16) 132.8474 calculate D2E/DX2 analytically ! ! A35 A(4,3,17) 81.5935 calculate D2E/DX2 analytically ! ! A36 A(4,3,19) 146.0777 calculate D2E/DX2 analytically ! ! A37 A(4,3,21) 100.0175 calculate D2E/DX2 analytically ! ! A38 A(4,3,23) 89.8605 calculate D2E/DX2 analytically ! ! A39 A(6,3,17) 119.2328 calculate D2E/DX2 analytically ! ! A40 A(6,3,19) 52.5456 calculate D2E/DX2 analytically ! ! A41 A(6,3,23) 73.896 calculate D2E/DX2 analytically ! ! A42 A(16,3,17) 54.7048 calculate D2E/DX2 analytically ! ! A43 A(16,3,23) 49.3199 calculate D2E/DX2 analytically ! ! A44 A(17,3,19) 77.3514 calculate D2E/DX2 analytically ! ! A45 A(17,3,23) 48.4649 calculate D2E/DX2 analytically ! ! A46 A(19,3,21) 50.7279 calculate D2E/DX2 analytically ! ! A47 A(19,3,23) 56.3113 calculate D2E/DX2 analytically ! ! A48 A(3,4,7) 134.7656 calculate D2E/DX2 analytically ! ! A49 A(3,4,9) 109.0185 calculate D2E/DX2 analytically ! ! A50 A(7,4,9) 116.2136 calculate D2E/DX2 analytically ! ! A51 A(1,9,4) 107.9618 calculate D2E/DX2 analytically ! ! A52 A(5,11,10) 81.6011 calculate D2E/DX2 analytically ! ! A53 A(5,11,13) 123.7037 calculate D2E/DX2 analytically ! ! A54 A(10,11,12) 116.2602 calculate D2E/DX2 analytically ! ! A55 A(10,11,13) 119.9764 calculate D2E/DX2 analytically ! ! A56 A(12,11,13) 119.9258 calculate D2E/DX2 analytically ! ! A57 A(2,12,15) 158.1232 calculate D2E/DX2 analytically ! ! A58 A(2,12,16) 88.7861 calculate D2E/DX2 analytically ! ! A59 A(5,12,14) 55.5468 calculate D2E/DX2 analytically ! ! A60 A(5,12,15) 147.6592 calculate D2E/DX2 analytically ! ! A61 A(5,12,16) 102.7195 calculate D2E/DX2 analytically ! ! A62 A(11,12,14) 110.0831 calculate D2E/DX2 analytically ! ! A63 A(11,12,15) 107.4573 calculate D2E/DX2 analytically ! ! A64 A(11,12,16) 113.5593 calculate D2E/DX2 analytically ! ! A65 A(14,12,15) 106.4375 calculate D2E/DX2 analytically ! ! A66 A(14,12,16) 109.9443 calculate D2E/DX2 analytically ! ! A67 A(15,12,16) 109.0787 calculate D2E/DX2 analytically ! ! A68 A(2,13,17) 90.102 calculate D2E/DX2 analytically ! ! A69 A(2,13,18) 118.7383 calculate D2E/DX2 analytically ! ! A70 A(11,13,17) 118.2161 calculate D2E/DX2 analytically ! ! A71 A(11,13,18) 120.7328 calculate D2E/DX2 analytically ! ! A72 A(17,13,18) 120.327 calculate D2E/DX2 analytically ! ! A73 A(3,16,12) 88.8093 calculate D2E/DX2 analytically ! ! A74 A(3,16,20) 158.0878 calculate D2E/DX2 analytically ! ! A75 A(6,16,12) 102.7452 calculate D2E/DX2 analytically ! ! A76 A(6,16,19) 55.5627 calculate D2E/DX2 analytically ! ! A77 A(6,16,20) 147.6386 calculate D2E/DX2 analytically ! ! A78 A(12,16,19) 109.9435 calculate D2E/DX2 analytically ! ! A79 A(12,16,20) 109.0787 calculate D2E/DX2 analytically ! ! A80 A(12,16,21) 113.559 calculate D2E/DX2 analytically ! ! A81 A(19,16,20) 106.4394 calculate D2E/DX2 analytically ! ! A82 A(19,16,21) 110.0831 calculate D2E/DX2 analytically ! ! A83 A(20,16,21) 107.4567 calculate D2E/DX2 analytically ! ! A84 A(3,17,13) 90.1363 calculate D2E/DX2 analytically ! ! A85 A(3,17,22) 118.7255 calculate D2E/DX2 analytically ! ! A86 A(13,17,21) 118.2152 calculate D2E/DX2 analytically ! ! A87 A(13,17,22) 120.3283 calculate D2E/DX2 analytically ! ! A88 A(21,17,22) 120.7321 calculate D2E/DX2 analytically ! ! A89 A(6,21,17) 123.7352 calculate D2E/DX2 analytically ! ! A90 A(6,21,23) 81.5992 calculate D2E/DX2 analytically ! ! A91 A(16,21,17) 119.9143 calculate D2E/DX2 analytically ! ! A92 A(16,21,23) 116.2541 calculate D2E/DX2 analytically ! ! A93 A(17,21,23) 119.9699 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -179.0962 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) -25.412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,10) 45.7041 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,11) 68.9125 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,12) 72.644 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) 93.6279 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,14) 41.6795 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,3) 0.3202 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,5) 154.0043 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,10) -134.8795 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,11) -111.6712 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,12) -107.9397 calculate D2E/DX2 analytically ! ! D13 D(9,1,2,13) -86.9557 calculate D2E/DX2 analytically ! ! D14 D(9,1,2,14) -138.9042 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,4) -0.5272 calculate D2E/DX2 analytically ! ! D16 D(8,1,9,4) 179.0109 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 0.0062 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 151.7221 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,16) -135.8591 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -81.1662 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) -158.3275 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,21) -106.7139 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,23) -106.24 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,4) -151.7624 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,6) -0.0465 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) 72.3723 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,17) 127.0652 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,19) 49.9039 calculate D2E/DX2 analytically ! ! D29 D(5,2,3,21) 101.5176 calculate D2E/DX2 analytically ! ! D30 D(5,2,3,23) 101.9914 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) 106.2338 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,6) -102.0503 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,16) -29.6314 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,17) 25.0614 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,19) -52.0998 calculate D2E/DX2 analytically ! ! D36 D(10,2,3,21) -0.4862 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,23) -0.0123 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,4) 106.7141 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,6) -101.57 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,16) -29.1512 calculate D2E/DX2 analytically ! ! D41 D(11,2,3,17) 25.5417 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,19) -51.6196 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,21) -0.006 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,23) 0.4679 calculate D2E/DX2 analytically ! ! D45 D(12,2,3,4) 135.8583 calculate D2E/DX2 analytically ! ! D46 D(12,2,3,6) -72.4258 calculate D2E/DX2 analytically ! ! D47 D(12,2,3,16) -0.0069 calculate D2E/DX2 analytically ! ! D48 D(12,2,3,17) 54.6859 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,19) -22.4754 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,21) 29.1383 calculate D2E/DX2 analytically ! ! D51 D(12,2,3,23) 29.6122 calculate D2E/DX2 analytically ! ! D52 D(13,2,3,4) 81.1765 calculate D2E/DX2 analytically ! ! D53 D(13,2,3,6) -127.1076 calculate D2E/DX2 analytically ! ! D54 D(13,2,3,16) -54.6887 calculate D2E/DX2 analytically ! ! D55 D(13,2,3,17) 0.0041 calculate D2E/DX2 analytically ! ! D56 D(13,2,3,19) -77.1572 calculate D2E/DX2 analytically ! ! D57 D(13,2,3,21) -25.5435 calculate D2E/DX2 analytically ! ! D58 D(13,2,3,23) -25.0696 calculate D2E/DX2 analytically ! ! D59 D(14,2,3,4) 158.32 calculate D2E/DX2 analytically ! ! D60 D(14,2,3,6) -49.9641 calculate D2E/DX2 analytically ! ! D61 D(14,2,3,16) 22.4548 calculate D2E/DX2 analytically ! ! D62 D(14,2,3,17) 77.1476 calculate D2E/DX2 analytically ! ! D63 D(14,2,3,19) -0.0137 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,21) 51.6 calculate D2E/DX2 analytically ! ! D65 D(14,2,3,23) 52.0739 calculate D2E/DX2 analytically ! ! D66 D(1,2,12,15) -30.8179 calculate D2E/DX2 analytically ! ! D67 D(1,2,12,16) 114.7352 calculate D2E/DX2 analytically ! ! D68 D(3,2,12,15) -145.5408 calculate D2E/DX2 analytically ! ! D69 D(3,2,12,16) 0.0124 calculate D2E/DX2 analytically ! ! D70 D(10,2,12,15) 5.8752 calculate D2E/DX2 analytically ! ! D71 D(10,2,12,16) 151.4284 calculate D2E/DX2 analytically ! ! D72 D(13,2,12,15) -56.5462 calculate D2E/DX2 analytically ! ! D73 D(13,2,12,16) 89.007 calculate D2E/DX2 analytically ! ! D74 D(1,2,13,17) 107.2035 calculate D2E/DX2 analytically ! ! D75 D(1,2,13,18) -18.0253 calculate D2E/DX2 analytically ! ! D76 D(3,2,13,17) -0.008 calculate D2E/DX2 analytically ! ! D77 D(3,2,13,18) -125.2369 calculate D2E/DX2 analytically ! ! D78 D(5,2,13,17) -132.4374 calculate D2E/DX2 analytically ! ! D79 D(5,2,13,18) 102.3337 calculate D2E/DX2 analytically ! ! D80 D(10,2,13,17) -155.4683 calculate D2E/DX2 analytically ! ! D81 D(10,2,13,18) 79.3028 calculate D2E/DX2 analytically ! ! D82 D(12,2,13,17) -91.5668 calculate D2E/DX2 analytically ! ! D83 D(12,2,13,18) 143.2043 calculate D2E/DX2 analytically ! ! D84 D(14,2,13,17) -99.5808 calculate D2E/DX2 analytically ! ! D85 D(14,2,13,18) 135.1903 calculate D2E/DX2 analytically ! ! D86 D(2,3,4,7) 179.0847 calculate D2E/DX2 analytically ! ! D87 D(2,3,4,9) -0.3306 calculate D2E/DX2 analytically ! ! D88 D(6,3,4,7) 25.4504 calculate D2E/DX2 analytically ! ! D89 D(6,3,4,9) -153.9648 calculate D2E/DX2 analytically ! ! D90 D(16,3,4,7) -72.6418 calculate D2E/DX2 analytically ! ! D91 D(16,3,4,9) 107.943 calculate D2E/DX2 analytically ! ! D92 D(17,3,4,7) -93.6212 calculate D2E/DX2 analytically ! ! D93 D(17,3,4,9) 86.9635 calculate D2E/DX2 analytically ! ! D94 D(19,3,4,7) -41.6732 calculate D2E/DX2 analytically ! ! D95 D(19,3,4,9) 138.9115 calculate D2E/DX2 analytically ! ! D96 D(21,3,4,7) -68.9017 calculate D2E/DX2 analytically ! ! D97 D(21,3,4,9) 111.6831 calculate D2E/DX2 analytically ! ! D98 D(23,3,4,7) -45.6823 calculate D2E/DX2 analytically ! ! D99 D(23,3,4,9) 134.9025 calculate D2E/DX2 analytically ! ! D100 D(2,3,16,12) 0.0124 calculate D2E/DX2 analytically ! ! D101 D(2,3,16,20) 145.5398 calculate D2E/DX2 analytically ! ! D102 D(4,3,16,12) -114.7167 calculate D2E/DX2 analytically ! ! D103 D(4,3,16,20) 30.8106 calculate D2E/DX2 analytically ! ! D104 D(17,3,16,12) -88.998 calculate D2E/DX2 analytically ! ! D105 D(17,3,16,20) 56.5293 calculate D2E/DX2 analytically ! ! D106 D(23,3,16,12) -151.4303 calculate D2E/DX2 analytically ! ! D107 D(23,3,16,20) -5.9029 calculate D2E/DX2 analytically ! ! D108 D(2,3,17,13) -0.008 calculate D2E/DX2 analytically ! ! D109 D(2,3,17,22) 125.2405 calculate D2E/DX2 analytically ! ! D110 D(4,3,17,13) -107.2122 calculate D2E/DX2 analytically ! ! D111 D(4,3,17,22) 18.0363 calculate D2E/DX2 analytically ! ! D112 D(6,3,17,13) 132.4362 calculate D2E/DX2 analytically ! ! D113 D(6,3,17,22) -102.3153 calculate D2E/DX2 analytically ! ! D114 D(16,3,17,13) 91.5485 calculate D2E/DX2 analytically ! ! D115 D(16,3,17,22) -143.203 calculate D2E/DX2 analytically ! ! D116 D(19,3,17,13) 99.556 calculate D2E/DX2 analytically ! ! D117 D(19,3,17,22) -135.1955 calculate D2E/DX2 analytically ! ! D118 D(23,3,17,13) 155.4556 calculate D2E/DX2 analytically ! ! D119 D(23,3,17,22) -79.2959 calculate D2E/DX2 analytically ! ! D120 D(3,4,9,1) 0.5311 calculate D2E/DX2 analytically ! ! D121 D(7,4,9,1) -179.0062 calculate D2E/DX2 analytically ! ! D122 D(2,5,11,12) 115.2534 calculate D2E/DX2 analytically ! ! D123 D(3,6,16,21) 55.4717 calculate D2E/DX2 analytically ! ! D124 D(10,11,12,14) -46.0966 calculate D2E/DX2 analytically ! ! D125 D(10,11,12,15) 69.4226 calculate D2E/DX2 analytically ! ! D126 D(10,11,12,16) -169.8514 calculate D2E/DX2 analytically ! ! D127 D(13,11,12,14) 155.9546 calculate D2E/DX2 analytically ! ! D128 D(13,11,12,15) -88.5262 calculate D2E/DX2 analytically ! ! D129 D(13,11,12,16) 32.1998 calculate D2E/DX2 analytically ! ! D130 D(5,11,13,17) 68.711 calculate D2E/DX2 analytically ! ! D131 D(5,11,13,18) -101.5717 calculate D2E/DX2 analytically ! ! D132 D(10,11,13,17) 169.1998 calculate D2E/DX2 analytically ! ! D133 D(10,11,13,18) -1.0829 calculate D2E/DX2 analytically ! ! D134 D(12,11,13,17) -33.6726 calculate D2E/DX2 analytically ! ! D135 D(12,11,13,18) 156.0447 calculate D2E/DX2 analytically ! ! D136 D(2,12,16,3) -0.0064 calculate D2E/DX2 analytically ! ! D137 D(2,12,16,6) 18.8698 calculate D2E/DX2 analytically ! ! D138 D(2,12,16,19) 76.5459 calculate D2E/DX2 analytically ! ! D139 D(2,12,16,20) -167.0914 calculate D2E/DX2 analytically ! ! D140 D(2,12,16,21) -47.2836 calculate D2E/DX2 analytically ! ! D141 D(5,12,16,3) -18.8799 calculate D2E/DX2 analytically ! ! D142 D(5,12,16,6) -0.0037 calculate D2E/DX2 analytically ! ! D143 D(5,12,16,19) 57.6724 calculate D2E/DX2 analytically ! ! D144 D(5,12,16,20) 174.035 calculate D2E/DX2 analytically ! ! D145 D(5,12,16,21) -66.1571 calculate D2E/DX2 analytically ! ! D146 D(11,12,16,3) 47.2985 calculate D2E/DX2 analytically ! ! D147 D(11,12,16,6) 66.1747 calculate D2E/DX2 analytically ! ! D148 D(11,12,16,19) 123.8508 calculate D2E/DX2 analytically ! ! D149 D(11,12,16,20) -119.7865 calculate D2E/DX2 analytically ! ! D150 D(11,12,16,21) 0.0214 calculate D2E/DX2 analytically ! ! D151 D(14,12,16,3) -76.5318 calculate D2E/DX2 analytically ! ! D152 D(14,12,16,6) -57.6556 calculate D2E/DX2 analytically ! ! D153 D(14,12,16,19) 0.0205 calculate D2E/DX2 analytically ! ! D154 D(14,12,16,20) 116.3832 calculate D2E/DX2 analytically ! ! D155 D(14,12,16,21) -123.809 calculate D2E/DX2 analytically ! ! D156 D(15,12,16,3) 167.1074 calculate D2E/DX2 analytically ! ! D157 D(15,12,16,6) -174.0164 calculate D2E/DX2 analytically ! ! D158 D(15,12,16,19) -116.3403 calculate D2E/DX2 analytically ! ! D159 D(15,12,16,20) 0.0224 calculate D2E/DX2 analytically ! ! D160 D(15,12,16,21) 119.8303 calculate D2E/DX2 analytically ! ! D161 D(2,13,17,3) 0.0042 calculate D2E/DX2 analytically ! ! D162 D(2,13,17,21) 46.3931 calculate D2E/DX2 analytically ! ! D163 D(2,13,17,22) -123.9279 calculate D2E/DX2 analytically ! ! D164 D(11,13,17,3) -46.3964 calculate D2E/DX2 analytically ! ! D165 D(11,13,17,21) -0.0075 calculate D2E/DX2 analytically ! ! D166 D(11,13,17,22) -170.3285 calculate D2E/DX2 analytically ! ! D167 D(18,13,17,3) 123.9271 calculate D2E/DX2 analytically ! ! D168 D(18,13,17,21) 170.316 calculate D2E/DX2 analytically ! ! D169 D(18,13,17,22) -0.005 calculate D2E/DX2 analytically ! ! D170 D(12,16,21,17) -32.2345 calculate D2E/DX2 analytically ! ! D171 D(12,16,21,23) 169.884 calculate D2E/DX2 analytically ! ! D172 D(19,16,21,17) -155.988 calculate D2E/DX2 analytically ! ! D173 D(19,16,21,23) 46.1305 calculate D2E/DX2 analytically ! ! D174 D(20,16,21,17) 88.4909 calculate D2E/DX2 analytically ! ! D175 D(20,16,21,23) -69.3906 calculate D2E/DX2 analytically ! ! D176 D(13,17,21,6) -68.7463 calculate D2E/DX2 analytically ! ! D177 D(13,17,21,16) 33.6925 calculate D2E/DX2 analytically ! ! D178 D(13,17,21,23) -169.2497 calculate D2E/DX2 analytically ! ! D179 D(22,17,21,6) 101.534 calculate D2E/DX2 analytically ! ! D180 D(22,17,21,16) -156.0272 calculate D2E/DX2 analytically ! ! D181 D(22,17,21,23) 1.0306 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.489123 3 6 0 1.346925 0.000000 1.900958 4 6 0 2.179647 0.000153 0.666318 5 1 0 -0.843952 0.417397 2.044024 6 1 0 1.736169 0.418103 2.832711 7 8 0 3.378600 0.014058 0.438236 8 8 0 -0.866404 0.013669 -0.859575 9 8 0 1.332068 -0.007444 -0.459158 10 1 0 -1.817387 -1.804761 1.482722 11 6 0 -0.797647 -1.975107 1.865186 12 6 0 -0.626773 -1.899649 3.343930 13 6 0 0.127268 -2.674805 1.093550 14 1 0 -1.150571 -0.992293 3.746640 15 1 0 -1.147787 -2.792679 3.790219 16 6 0 0.829644 -1.899120 3.789169 17 6 0 1.463458 -2.674152 1.502002 18 1 0 -0.152511 -3.077959 0.108379 19 1 0 1.038013 -0.991691 4.416047 20 1 0 1.012745 -2.792115 4.450342 21 6 0 1.798250 -1.973659 2.658685 22 1 0 2.246615 -3.076853 0.841807 23 1 0 2.857469 -1.803065 2.912026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489123 0.000000 3 C 2.329774 1.408480 0.000000 4 C 2.279219 2.329779 1.489215 0.000000 5 H 2.250446 1.092882 2.234867 3.348778 0.000000 6 H 3.348633 2.234798 1.092924 2.250470 2.697971 7 O 3.406932 3.538291 2.503489 1.220534 4.535547 8 O 1.220537 2.503442 3.538298 3.406898 2.931618 9 O 1.409002 2.360139 2.360175 1.408951 3.343871 10 H 2.959480 2.561269 3.666736 4.460999 2.490105 11 C 2.831291 2.163034 2.915737 3.768716 2.399626 12 C 3.896586 2.727970 3.096178 4.319126 2.665638 13 C 2.892513 2.706891 3.048615 3.398557 3.377630 14 H 4.042990 2.721184 3.260165 4.643671 2.231623 15 H 4.845847 3.796250 4.194276 5.350746 3.666893 16 C 4.318885 3.095994 2.727559 3.896402 3.348538 17 C 3.398354 3.048436 2.706258 2.891920 3.895588 18 H 3.083640 3.376913 3.864645 3.901927 4.054914 19 H 4.643533 3.260032 2.721130 4.043211 3.339733 20 H 5.350430 4.194088 3.795647 4.845334 4.420255 21 C 3.767976 2.914946 2.161753 2.830358 3.616101 22 H 3.901659 3.864366 3.376132 3.082734 4.817335 23 H 4.460501 3.666173 2.560282 2.958758 4.402771 6 7 8 9 10 6 H 0.000000 7 O 2.931611 0.000000 8 O 4.535408 4.438961 0.000000 9 O 3.343768 2.234742 2.234739 0.000000 10 H 4.403561 5.603333 3.114066 4.113431 0.000000 11 C 3.617151 4.840869 3.374059 3.716176 1.102345 12 C 3.349151 5.305502 4.624679 4.677711 2.211484 13 C 3.896065 4.269729 3.468425 3.313195 2.165667 14 H 3.340322 5.698392 4.723338 4.982184 2.496011 15 H 4.420763 6.292992 5.438322 5.653708 2.597862 16 C 2.665731 4.624519 5.305295 4.677515 3.512175 17 C 3.377454 3.467829 4.269623 3.312815 3.394135 18 H 4.817836 4.705117 3.317339 3.457476 2.506324 19 H 2.232016 4.723649 5.698222 4.982252 4.173583 20 H 3.666820 5.437727 6.292760 5.653278 4.217971 21 C 2.398888 3.373266 4.840248 3.715410 3.805818 22 H 4.054501 3.316322 4.704988 3.456903 4.306402 23 H 2.489416 3.113383 5.602921 4.112905 4.888475 11 12 13 14 15 11 C 0.000000 12 C 1.490496 0.000000 13 C 1.393007 2.496730 0.000000 14 H 2.151824 1.122423 3.391549 0.000000 15 H 2.120560 1.126113 2.985245 1.800915 0.000000 16 C 2.521024 1.522954 2.891605 2.178393 2.169950 17 C 2.394402 2.891647 1.397225 3.834083 3.473987 18 H 2.172291 3.475935 1.100622 4.310807 3.824644 19 H 3.292970 2.178379 3.834230 2.288669 2.900507 20 H 3.260069 2.169945 3.473598 2.900774 2.259128 21 C 2.714466 2.521066 2.394460 3.292760 3.260414 22 H 3.395391 3.987830 2.171784 4.931968 4.505092 23 H 3.805962 3.512237 3.394228 4.173525 4.218131 16 17 18 19 20 16 C 0.000000 17 C 2.496703 0.000000 18 H 3.987794 2.171774 0.000000 19 H 1.122418 3.391657 4.932126 0.000000 20 H 1.126106 2.984922 4.504682 1.800928 0.000000 21 C 1.490552 1.393087 3.395439 2.151870 2.120594 22 H 3.475889 1.100619 2.508729 4.310895 3.824269 23 H 2.211488 2.165693 4.306480 2.496162 2.597622 21 22 23 21 C 0.000000 22 H 2.172353 0.000000 23 H 1.102374 2.506290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466746 1.139776 -0.243424 2 6 0 -0.277314 0.704199 -1.026374 3 6 0 -0.277367 -0.704281 -1.026163 4 6 0 -1.467020 -1.139443 -0.243142 5 1 0 0.142551 1.348884 -1.802573 6 1 0 0.141894 -1.349087 -1.802648 7 8 0 -1.949706 -2.219245 0.058099 8 8 0 -1.949213 2.219716 0.057685 9 8 0 -2.154780 0.000275 0.218564 10 1 0 1.153849 2.444161 0.191987 11 6 0 1.303921 1.357166 0.297274 12 6 0 2.401834 0.761216 -0.515750 13 6 0 0.846387 0.698484 1.436251 14 1 0 2.352529 1.144215 -1.569654 15 1 0 3.376606 1.128994 -0.088327 16 6 0 2.401426 -0.761738 -0.515924 17 6 0 0.845895 -0.698741 1.435967 18 1 0 0.349501 1.254237 2.245950 19 1 0 2.352293 -1.144454 -1.569934 20 1 0 3.375827 -1.130134 -0.088207 21 6 0 1.302846 -1.357300 0.296587 22 1 0 0.348696 -1.254492 2.245470 23 1 0 1.152671 -2.444314 0.191343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578161 0.8581338 0.6509965 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5254540926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671565050 A.U. after 16 cycles Convg = 0.3342D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422493. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.26D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 2.37D-01 1.78D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 2.80D-03 1.00D-02. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 3.15D-05 7.64D-04. 45 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 1.14D-07 4.54D-05. 7 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 1.98D-10 1.93D-06. Inverted reduced A of dimension 316 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19839 -19.14154 -19.14151 -10.32381 -10.32378 Alpha occ. eigenvalues -- -10.23793 -10.23790 -10.23271 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21137 -10.21082 -1.11398 -1.04312 Alpha occ. eigenvalues -- -1.00115 -0.88519 -0.81592 -0.77803 -0.77768 Alpha occ. eigenvalues -- -0.68096 -0.64027 -0.62702 -0.60722 -0.57687 Alpha occ. eigenvalues -- -0.53904 -0.50094 -0.49578 -0.48874 -0.46702 Alpha occ. eigenvalues -- -0.46130 -0.45216 -0.43710 -0.43249 -0.42402 Alpha occ. eigenvalues -- -0.42109 -0.39534 -0.39228 -0.37646 -0.36893 Alpha occ. eigenvalues -- -0.36101 -0.34773 -0.30567 -0.29584 -0.26610 Alpha occ. eigenvalues -- -0.26138 -0.24772 Alpha virt. eigenvalues -- -0.06252 -0.05625 0.01075 0.04502 0.05224 Alpha virt. eigenvalues -- 0.08422 0.09718 0.09847 0.12429 0.13495 Alpha virt. eigenvalues -- 0.13558 0.14866 0.16614 0.16979 0.17183 Alpha virt. eigenvalues -- 0.19119 0.21460 0.21596 0.22230 0.25203 Alpha virt. eigenvalues -- 0.27489 0.28180 0.29998 0.31302 0.38226 Alpha virt. eigenvalues -- 0.39913 0.41627 0.44837 0.45190 0.46608 Alpha virt. eigenvalues -- 0.48350 0.50127 0.52746 0.53591 0.54225 Alpha virt. eigenvalues -- 0.55815 0.56413 0.57447 0.59501 0.61925 Alpha virt. eigenvalues -- 0.62185 0.64068 0.65040 0.65400 0.67187 Alpha virt. eigenvalues -- 0.69724 0.71831 0.73808 0.75507 0.77844 Alpha virt. eigenvalues -- 0.77931 0.78049 0.80656 0.81106 0.81905 Alpha virt. eigenvalues -- 0.82648 0.83120 0.83545 0.84204 0.85172 Alpha virt. eigenvalues -- 0.85876 0.86679 0.89546 0.89676 0.91169 Alpha virt. eigenvalues -- 0.93862 0.94791 0.98150 1.00029 1.02019 Alpha virt. eigenvalues -- 1.03848 1.05674 1.06832 1.07410 1.08326 Alpha virt. eigenvalues -- 1.13799 1.16533 1.18809 1.20710 1.23730 Alpha virt. eigenvalues -- 1.24801 1.34646 1.35162 1.35396 1.38807 Alpha virt. eigenvalues -- 1.41221 1.41817 1.42893 1.45461 1.49298 Alpha virt. eigenvalues -- 1.50453 1.53755 1.55059 1.63598 1.63895 Alpha virt. eigenvalues -- 1.67080 1.72685 1.74110 1.74500 1.75817 Alpha virt. eigenvalues -- 1.76639 1.79676 1.80885 1.81911 1.83505 Alpha virt. eigenvalues -- 1.83509 1.85632 1.86091 1.87630 1.90425 Alpha virt. eigenvalues -- 1.92790 1.94045 1.97987 1.99224 2.02169 Alpha virt. eigenvalues -- 2.03924 2.04558 2.06166 2.07396 2.11825 Alpha virt. eigenvalues -- 2.12717 2.14610 2.21588 2.21696 2.26786 Alpha virt. eigenvalues -- 2.26858 2.28635 2.30132 2.32534 2.34739 Alpha virt. eigenvalues -- 2.38045 2.39142 2.41984 2.42178 2.44310 Alpha virt. eigenvalues -- 2.52346 2.57027 2.58451 2.62086 2.64503 Alpha virt. eigenvalues -- 2.65605 2.66221 2.67687 2.68542 2.70083 Alpha virt. eigenvalues -- 2.71779 2.76371 2.81117 2.87473 2.91527 Alpha virt. eigenvalues -- 2.99018 3.02172 3.10646 3.13165 3.21278 Alpha virt. eigenvalues -- 4.03970 4.09922 4.12343 4.18839 4.23811 Alpha virt. eigenvalues -- 4.36257 4.41476 4.42523 4.52078 4.54434 Alpha virt. eigenvalues -- 4.56301 4.76869 4.93642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.347778 0.303301 -0.026964 -0.026911 -0.023731 0.003185 2 C 0.303301 5.427628 0.360614 -0.026991 0.355229 -0.028804 3 C -0.026964 0.360614 5.427796 0.303156 -0.028817 0.355225 4 C -0.026911 -0.026991 0.303156 4.347879 0.003187 -0.023726 5 H -0.023731 0.355229 -0.028817 0.003187 0.520874 -0.002785 6 H 0.003185 -0.028804 0.355225 -0.023726 -0.002785 0.520855 7 O 0.000585 0.002923 -0.066709 0.598623 -0.000026 0.000169 8 O 0.598651 -0.066714 0.002923 0.000586 0.000168 -0.000026 9 O 0.219039 -0.091165 -0.091178 0.219092 0.002135 0.002134 10 H -0.000019 -0.016973 0.001801 -0.000036 -0.000484 -0.000056 11 C -0.012043 0.125997 -0.023908 0.000403 -0.013869 0.001357 12 C 0.001274 -0.019723 -0.012847 0.000132 -0.004222 -0.000569 13 C -0.004640 -0.008311 -0.038958 -0.001307 0.000248 0.000960 14 H 0.000374 -0.007597 0.001528 -0.000031 0.006164 -0.000403 15 H -0.000045 0.002829 0.000193 0.000005 0.000080 0.000019 16 C 0.000132 -0.012865 -0.019787 0.001280 -0.000568 -0.004231 17 C -0.001310 -0.039021 -0.008403 -0.004643 0.000961 0.000254 18 H 0.001811 0.000770 0.000054 -0.000083 -0.000099 0.000009 19 H -0.000031 0.001528 -0.007591 0.000374 -0.000402 0.006168 20 H 0.000005 0.000193 0.002833 -0.000045 0.000019 0.000080 21 C 0.000402 -0.023957 0.126143 -0.012088 0.001357 -0.013918 22 H -0.000083 0.000054 0.000768 0.001816 0.000009 -0.000099 23 H -0.000036 0.001808 -0.017013 -0.000023 -0.000056 -0.000490 7 8 9 10 11 12 1 C 0.000585 0.598651 0.219039 -0.000019 -0.012043 0.001274 2 C 0.002923 -0.066714 -0.091165 -0.016973 0.125997 -0.019723 3 C -0.066709 0.002923 -0.091178 0.001801 -0.023908 -0.012847 4 C 0.598623 0.000586 0.219092 -0.000036 0.000403 0.000132 5 H -0.000026 0.000168 0.002135 -0.000484 -0.013869 -0.004222 6 H 0.000169 -0.000026 0.002134 -0.000056 0.001357 -0.000569 7 O 8.012509 -0.000041 -0.078221 0.000000 0.000021 0.000000 8 O -0.000041 8.012519 -0.078226 0.002967 -0.002208 0.000091 9 O -0.078221 -0.078226 8.345111 0.000080 -0.001260 -0.000014 10 H 0.000000 0.002967 0.000080 0.555307 0.365020 -0.045561 11 C 0.000021 -0.002208 -0.001260 0.365020 4.996186 0.373124 12 C 0.000000 0.000091 -0.000014 -0.045561 0.373124 5.076310 13 C 0.000150 -0.002485 0.002511 -0.035904 0.524924 -0.032823 14 H 0.000000 0.000003 0.000000 -0.001695 -0.036341 0.364407 15 H 0.000000 -0.000001 0.000000 -0.001210 -0.036556 0.371553 16 C 0.000091 0.000000 -0.000014 0.005079 -0.034024 0.326603 17 C -0.002492 0.000150 0.002524 0.006225 -0.041442 -0.028832 18 H 0.000002 0.000359 -0.000331 -0.006021 -0.046667 0.004942 19 H 0.000003 0.000000 0.000000 -0.000168 0.001796 -0.033350 20 H -0.000001 0.000000 0.000000 -0.000108 0.001860 -0.033668 21 C -0.002206 0.000021 -0.001264 0.000204 -0.022788 -0.034003 22 H 0.000361 0.000002 -0.000332 -0.000111 0.005408 -0.000099 23 H 0.002973 0.000000 0.000080 0.000000 0.000205 0.005078 13 14 15 16 17 18 1 C -0.004640 0.000374 -0.000045 0.000132 -0.001310 0.001811 2 C -0.008311 -0.007597 0.002829 -0.012865 -0.039021 0.000770 3 C -0.038958 0.001528 0.000193 -0.019787 -0.008403 0.000054 4 C -0.001307 -0.000031 0.000005 0.001280 -0.004643 -0.000083 5 H 0.000248 0.006164 0.000080 -0.000568 0.000961 -0.000099 6 H 0.000960 -0.000403 0.000019 -0.004231 0.000254 0.000009 7 O 0.000150 0.000000 0.000000 0.000091 -0.002492 0.000002 8 O -0.002485 0.000003 -0.000001 0.000000 0.000150 0.000359 9 O 0.002511 0.000000 0.000000 -0.000014 0.002524 -0.000331 10 H -0.035904 -0.001695 -0.001210 0.005079 0.006225 -0.006021 11 C 0.524924 -0.036341 -0.036556 -0.034024 -0.041442 -0.046667 12 C -0.032823 0.364407 0.371553 0.326603 -0.028832 0.004942 13 C 4.902053 0.003854 -0.005292 -0.028815 0.542484 0.371827 14 H 0.003854 0.596068 -0.033851 -0.033347 0.000720 -0.000143 15 H -0.005292 -0.033851 0.576395 -0.033675 0.001893 -0.000089 16 C -0.028815 -0.033347 -0.033675 5.076328 -0.032821 -0.000100 17 C 0.542484 0.000720 0.001893 -0.032821 4.902365 -0.043634 18 H 0.371827 -0.000143 -0.000089 -0.000100 -0.043634 0.551782 19 H 0.000720 -0.011640 0.004484 0.364407 0.003857 0.000013 20 H 0.001896 0.004486 -0.012930 0.371559 -0.005295 0.000003 21 C -0.041450 0.001792 0.001865 0.373099 0.524791 0.005408 22 H -0.043621 0.000013 0.000003 0.004941 0.371824 -0.005982 23 H 0.006225 -0.000168 -0.000107 -0.045547 -0.035903 -0.000111 19 20 21 22 23 1 C -0.000031 0.000005 0.000402 -0.000083 -0.000036 2 C 0.001528 0.000193 -0.023957 0.000054 0.001808 3 C -0.007591 0.002833 0.126143 0.000768 -0.017013 4 C 0.000374 -0.000045 -0.012088 0.001816 -0.000023 5 H -0.000402 0.000019 0.001357 0.000009 -0.000056 6 H 0.006168 0.000080 -0.013918 -0.000099 -0.000490 7 O 0.000003 -0.000001 -0.002206 0.000361 0.002973 8 O 0.000000 0.000000 0.000021 0.000002 0.000000 9 O 0.000000 0.000000 -0.001264 -0.000332 0.000080 10 H -0.000168 -0.000108 0.000204 -0.000111 0.000000 11 C 0.001796 0.001860 -0.022788 0.005408 0.000205 12 C -0.033350 -0.033668 -0.034003 -0.000099 0.005078 13 C 0.000720 0.001896 -0.041450 -0.043621 0.006225 14 H -0.011640 0.004486 0.001792 0.000013 -0.000168 15 H 0.004484 -0.012930 0.001865 0.000003 -0.000107 16 C 0.364407 0.371559 0.373099 0.004941 -0.045547 17 C 0.003857 -0.005295 0.524791 0.371824 -0.035903 18 H 0.000013 0.000003 0.005408 -0.005982 -0.000111 19 H 0.596082 -0.033846 -0.036355 -0.000143 -0.001692 20 H -0.033846 0.576379 -0.036546 -0.000089 -0.001214 21 C -0.036355 -0.036546 4.996455 -0.046665 0.365019 22 H -0.000143 -0.000089 -0.046665 0.551746 -0.006020 23 H -0.001692 -0.001214 0.365019 -0.006020 0.555335 Mulliken atomic charges: 1 1 C 0.619276 2 C -0.240753 3 C -0.240857 4 C 0.619350 5 H 0.184629 6 H 0.184690 7 O -0.468713 8 O -0.468738 9 O -0.450700 10 H 0.171662 11 C -0.125195 12 C -0.277801 13 C -0.114247 14 H 0.145808 15 H 0.164436 16 C -0.277725 17 C -0.114255 18 H 0.166280 19 H 0.145787 20 H 0.164429 21 C -0.125317 22 H 0.166299 23 H 0.171656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.619276 2 C -0.056124 3 C -0.056167 4 C 0.619350 7 O -0.468713 8 O -0.468738 9 O -0.450700 11 C 0.046467 12 C 0.032442 13 C 0.052033 16 C 0.032490 17 C 0.052044 21 C 0.046339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.425989 2 C -0.565724 3 C -0.565752 4 C -0.425956 5 H 0.523589 6 H 0.523695 7 O 0.397516 8 O 0.397510 9 O -0.074022 10 H 0.506206 11 C -0.450265 12 C -0.992989 13 C -0.510432 14 H 0.409414 15 H 0.628397 16 C -0.992963 17 C -0.510474 18 H 0.517424 19 H 0.409474 20 H 0.628317 21 C -0.450613 22 H 0.517379 23 H 0.506258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.425989 2 C -0.042135 3 C -0.042057 4 C -0.425956 5 H 0.000000 6 H 0.000000 7 O 0.397516 8 O 0.397510 9 O -0.074022 10 H 0.000000 11 C 0.055941 12 C 0.044822 13 C 0.006992 14 H 0.000000 15 H 0.000000 16 C 0.044828 17 C 0.006906 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.055645 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1899.7108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5285 Y= -0.0014 Z= -1.5909 Tot= 6.7195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4613 YY= -82.1989 ZZ= -69.3089 XY= 0.0033 XZ= 0.6213 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4716 YY= -4.2092 ZZ= 8.6808 XY= 0.0033 XZ= 0.6213 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.4346 YYY= -0.0097 ZZZ= 1.9488 XYY= 27.9478 XXY= 0.0051 XXZ= -8.4524 XZZ= -8.4965 YZZ= 0.0010 YYZ= -1.8227 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.1967 YYYY= -838.6322 ZZZZ= -357.6033 XXXY= -0.0057 XXXZ= 7.6625 YYYX= 0.0247 YYYZ= 0.0106 ZZZX= -15.3167 ZZZY= 0.0049 XXYY= -393.0244 XXZZ= -278.4665 YYZZ= -179.0922 XXYZ= 0.0035 YYXZ= 0.8528 ZZXY= 0.0056 N-N= 8.175254540926D+02 E-N=-3.062203261622D+03 KE= 6.068803759176D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.280 -0.002 225.952 13.714 -0.020 167.648 Calling FoFJK, ICntrl= 100147 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 -0.008869253 0.009072559 -0.041250898 2 6 -0.009893403 -0.001496092 -0.003158954 3 6 0.009962115 -0.001498208 0.002936870 4 6 0.030413010 0.009101903 -0.029267359 5 1 0.006891985 0.001157106 -0.006001279 6 1 -0.002362809 0.001143160 -0.008841645 7 8 -0.023660816 -0.000674215 0.023247903 8 8 0.006609867 -0.000663998 0.032496241 9 8 -0.009737647 -0.007933640 0.031902674 10 1 0.008873122 -0.004829106 0.002195577 11 6 -0.008842401 0.016894202 -0.015220753 12 6 -0.027519156 -0.001288283 0.020510559 13 6 0.005956975 -0.019200215 -0.008336360 14 1 0.003977805 -0.015243649 -0.004725423 15 1 0.005070486 0.013949486 -0.006209845 16 6 0.011357171 -0.001290463 0.032381264 17 6 -0.000250454 -0.019223426 -0.010204086 18 1 0.002735338 0.005636552 0.007669592 19 1 -0.000644917 -0.015237558 -0.006142858 20 1 -0.000741360 0.013950993 -0.007983476 21 6 0.015834159 0.016863829 -0.007672539 22 1 -0.006561625 0.005630046 0.004826948 23 1 -0.008598192 -0.004820984 -0.003152152 ------------------------------------------------------------------- Cartesian Forces: Max 0.041250898 RMS 0.013965660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027595492 RMS 0.004396708 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01370 0.00013 0.00095 0.00260 0.00335 Eigenvalues --- 0.00400 0.00564 0.00592 0.00636 0.00904 Eigenvalues --- 0.00966 0.01108 0.01151 0.01228 0.01270 Eigenvalues --- 0.01481 0.01567 0.01816 0.01877 0.02057 Eigenvalues --- 0.02121 0.02268 0.02534 0.02540 0.02608 Eigenvalues --- 0.03232 0.03295 0.04063 0.04481 0.04684 Eigenvalues --- 0.04991 0.05316 0.06913 0.07149 0.08955 Eigenvalues --- 0.09493 0.09528 0.10755 0.12495 0.15079 Eigenvalues --- 0.17015 0.19028 0.21347 0.22507 0.23039 Eigenvalues --- 0.23799 0.24198 0.24391 0.25335 0.25697 Eigenvalues --- 0.26294 0.27576 0.27751 0.28345 0.29131 Eigenvalues --- 0.30377 0.30836 0.32469 0.33399 0.33644 Eigenvalues --- 0.43322 0.80594 0.81564 Eigenvectors required to have negative eigenvalues: R7 R16 R6 R17 R23 1 -0.33403 -0.33271 -0.23151 -0.22989 -0.15464 R20 R8 R13 D134 D177 1 -0.15310 -0.14430 -0.14365 -0.13690 0.13637 RFO step: Lambda0=2.479440454D-03 Lambda=-2.07114080D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.01430919 RMS(Int)= 0.00032445 Iteration 2 RMS(Cart)= 0.00028883 RMS(Int)= 0.00011582 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81403 -0.00848 0.00000 -0.01265 -0.01268 2.80136 R2 2.30648 -0.02759 0.00000 -0.02432 -0.02432 2.28216 R3 2.66263 -0.00623 0.00000 -0.01201 -0.01195 2.65068 R4 2.66164 0.00593 0.00000 -0.01912 -0.01927 2.64237 R5 2.06525 -0.00543 0.00000 -0.01476 -0.01480 2.05045 R6 4.84010 -0.00240 0.00000 0.07054 0.07080 4.91089 R7 4.08754 -0.00088 0.00000 0.09457 0.09454 4.18208 R8 5.15512 0.00258 0.00000 0.06047 0.06011 5.21522 R9 5.11528 0.00606 0.00000 0.09099 0.09097 5.20626 R10 5.14229 0.00073 0.00000 0.03488 0.03514 5.17743 R11 2.81421 -0.00847 0.00000 -0.01266 -0.01268 2.80152 R12 2.06533 -0.00551 0.00000 -0.01483 -0.01488 2.05045 R13 5.15434 0.00259 0.00000 0.06037 0.06000 5.21434 R14 5.11409 0.00607 0.00000 0.09106 0.09105 5.20513 R15 5.14219 0.00074 0.00000 0.03471 0.03497 5.17716 R16 4.08512 -0.00086 0.00000 0.09459 0.09457 4.17969 R17 4.83823 -0.00241 0.00000 0.07039 0.07065 4.90888 R18 2.30648 -0.02760 0.00000 -0.02432 -0.02432 2.28216 R19 2.66253 -0.00625 0.00000 -0.01206 -0.01200 2.65053 R20 4.53464 -0.00189 0.00000 0.05130 0.05153 4.58616 R21 5.03733 -0.00027 0.00000 0.02095 0.02097 5.05829 R22 5.03750 -0.00034 0.00000 0.02061 0.02061 5.05811 R23 4.53324 -0.00192 0.00000 0.05143 0.05166 4.58490 R24 2.08313 -0.00682 0.00000 -0.01784 -0.01808 2.06505 R25 2.81663 0.00885 0.00000 0.02455 0.02456 2.84119 R26 2.63240 0.00643 0.00000 -0.00346 -0.00376 2.62864 R27 2.12107 -0.01371 0.00000 -0.03358 -0.03373 2.08734 R28 2.12805 -0.01587 0.00000 -0.03465 -0.03465 2.09340 R29 2.87797 0.01241 0.00000 0.03691 0.03709 2.91505 R30 2.64037 -0.00194 0.00000 0.00535 0.00525 2.64563 R31 2.07987 -0.00962 0.00000 -0.01706 -0.01706 2.06282 R32 2.12106 -0.01372 0.00000 -0.03357 -0.03372 2.08734 R33 2.12803 -0.01587 0.00000 -0.03465 -0.03465 2.09338 R34 2.81674 0.00878 0.00000 0.02451 0.02452 2.84126 R35 2.63255 0.00642 0.00000 -0.00348 -0.00379 2.62877 R36 2.07987 -0.00962 0.00000 -0.01706 -0.01706 2.06281 R37 2.08318 -0.00681 0.00000 -0.01789 -0.01813 2.06506 A1 2.35218 -0.01779 0.00000 -0.04219 -0.04214 2.31004 A2 1.90273 -0.00685 0.00000 -0.01465 -0.01483 1.88790 A3 2.02824 0.02465 0.00000 0.05695 0.05700 2.08524 A4 1.86753 0.00122 0.00000 0.00616 0.00616 1.87369 A5 2.10336 -0.00185 0.00000 -0.00453 -0.00475 2.09861 A6 1.56830 -0.00075 0.00000 -0.00769 -0.00765 1.56064 A7 1.74554 -0.00065 0.00000 -0.00685 -0.00679 1.73876 A8 2.31845 0.00132 0.00000 -0.00694 -0.00699 2.31146 A9 1.42414 0.00045 0.00000 0.00559 0.00547 1.42960 A10 2.54920 -0.00174 0.00000 -0.01874 -0.01865 2.53055 A11 2.20187 0.00016 0.00000 0.00938 0.00930 2.21117 A12 2.31759 -0.00080 0.00000 -0.01209 -0.01203 2.30555 A13 1.87739 0.00059 0.00000 -0.00130 -0.00130 1.87609 A14 1.59171 0.00061 0.00000 0.00512 0.00509 1.59680 A15 1.56856 -0.00077 0.00000 0.00242 0.00238 1.57095 A16 1.73328 0.00041 0.00000 0.00631 0.00622 1.73950 A17 1.28954 0.00142 0.00000 -0.00486 -0.00492 1.28462 A18 2.08048 0.00141 0.00000 -0.02570 -0.02556 2.05492 A19 0.91667 0.00154 0.00000 -0.00603 -0.00607 0.91060 A20 0.86057 0.00003 0.00000 -0.00943 -0.00925 0.85131 A21 0.84559 -0.00017 0.00000 -0.01978 -0.01960 0.82599 A22 0.98256 -0.00092 0.00000 -0.01063 -0.01055 0.97201 A23 0.88521 -0.00087 0.00000 -0.01032 -0.01030 0.87490 A24 0.95459 0.00202 0.00000 -0.00943 -0.00933 0.94526 A25 1.34978 -0.00082 0.00000 -0.02086 -0.02071 1.32907 A26 1.86745 0.00122 0.00000 0.00615 0.00615 1.87360 A27 2.20168 0.00012 0.00000 0.00918 0.00910 2.21079 A28 1.59185 0.00062 0.00000 0.00526 0.00523 1.59709 A29 1.56887 -0.00076 0.00000 0.00244 0.00240 1.57127 A30 1.73320 0.00042 0.00000 0.00648 0.00639 1.73959 A31 1.87774 0.00058 0.00000 -0.00123 -0.00123 1.87651 A32 2.31812 -0.00081 0.00000 -0.01202 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0.00000 0.01022 0.01012 0.97829 D124 -0.80454 -0.00010 0.00000 0.01273 0.01276 -0.79177 D125 1.21165 -0.00144 0.00000 0.00660 0.00673 1.21838 D126 -2.96447 -0.00091 0.00000 0.00027 0.00037 -2.96409 D127 2.72192 0.00154 0.00000 0.00049 0.00052 2.72244 D128 -1.54507 0.00021 0.00000 -0.00563 -0.00552 -1.55059 D129 0.56199 0.00074 0.00000 -0.01197 -0.01187 0.55012 D130 1.19923 -0.00306 0.00000 -0.00734 -0.00734 1.19189 D131 -1.77276 -0.00087 0.00000 0.01628 0.01635 -1.75641 D132 2.95309 0.00051 0.00000 -0.00515 -0.00523 2.94786 D133 -0.01890 0.00270 0.00000 0.01846 0.01846 -0.00044 D134 -0.58770 -0.00177 0.00000 0.00908 0.00903 -0.57867 D135 2.72349 0.00043 0.00000 0.03270 0.03272 2.75622 D136 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D137 0.32934 -0.00110 0.00000 -0.00847 -0.00844 0.32090 D138 1.33598 0.00014 0.00000 -0.01022 -0.01027 1.32571 D139 -2.91630 0.00038 0.00000 -0.00900 -0.00891 -2.92520 D140 -0.82525 0.00054 0.00000 -0.01839 -0.01831 -0.84356 D141 -0.32952 0.00109 0.00000 0.00860 0.00856 -0.32095 D142 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D143 1.00657 0.00123 0.00000 -0.00165 -0.00173 1.00484 D144 3.03748 0.00147 0.00000 -0.00043 -0.00037 3.03712 D145 -1.15466 0.00164 0.00000 -0.00982 -0.00977 -1.16443 D146 0.82552 -0.00055 0.00000 0.01841 0.01832 0.84384 D147 1.15497 -0.00164 0.00000 0.00991 0.00986 1.16482 D148 2.16161 -0.00040 0.00000 0.00817 0.00803 2.16964 D149 -2.09067 -0.00017 0.00000 0.00938 0.00939 -2.08128 D150 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D151 -1.33573 -0.00015 0.00000 0.01022 0.01027 -1.32546 D152 -1.00628 -0.00124 0.00000 0.00172 0.00180 -1.00448 D153 0.00036 -0.00001 0.00000 -0.00002 -0.00002 0.00033 D154 2.03127 0.00023 0.00000 0.00119 0.00134 2.03261 D155 -2.16087 0.00040 0.00000 -0.00820 -0.00806 -2.16894 D156 2.91657 -0.00037 0.00000 0.00901 0.00892 2.92549 D157 -3.03716 -0.00147 0.00000 0.00051 0.00045 -3.03671 D158 -2.03052 -0.00023 0.00000 -0.00123 -0.00138 -2.03190 D159 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D160 2.09143 0.00017 0.00000 -0.00941 -0.00942 2.08201 D161 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D162 0.80971 -0.00260 0.00000 0.00292 0.00278 0.81249 D163 -2.16295 -0.00037 0.00000 0.02687 0.02681 -2.13614 D164 -0.80977 0.00261 0.00000 -0.00294 -0.00279 -0.81256 D165 -0.00013 0.00001 0.00000 -0.00004 -0.00004 -0.00017 D166 -2.97279 0.00224 0.00000 0.02391 0.02399 -2.94880 D167 2.16294 0.00037 0.00000 -0.02682 -0.02676 2.13618 D168 2.97258 -0.00223 0.00000 -0.02392 -0.02400 2.94857 D169 -0.00009 0.00001 0.00000 0.00003 0.00003 -0.00006 D170 -0.56260 -0.00075 0.00000 0.01194 0.01184 -0.55075 D171 2.96504 0.00089 0.00000 -0.00038 -0.00049 2.96455 D172 -2.72250 -0.00153 0.00000 -0.00047 -0.00050 -2.72300 D173 0.80513 0.00011 0.00000 -0.01280 -0.01283 0.79230 D174 1.54446 -0.00021 0.00000 0.00564 0.00552 1.54998 D175 -1.21109 0.00143 0.00000 -0.00669 -0.00681 -1.21791 D176 -1.19985 0.00307 0.00000 0.00763 0.00764 -1.19221 D177 0.58805 0.00178 0.00000 -0.00900 -0.00895 0.57910 D178 -2.95396 -0.00049 0.00000 0.00533 0.00541 -2.94855 D179 1.77210 0.00087 0.00000 -0.01605 -0.01611 1.75599 D180 -2.72319 -0.00042 0.00000 -0.03268 -0.03270 -2.75589 D181 0.01799 -0.00268 0.00000 -0.01835 -0.01834 -0.00035 Item Value Threshold Converged? Maximum Force 0.027595 0.000450 NO RMS Force 0.004397 0.000300 NO Maximum Displacement 0.102036 0.001800 NO RMS Displacement 0.014291 0.001200 NO Predicted change in Energy=-8.532263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000437 0.019060 -0.006997 2 6 0 0.009508 0.024603 1.475380 3 6 0 1.346665 0.024575 1.884292 4 6 0 2.183227 0.019294 0.660384 5 1 0 -0.836684 0.422839 2.025561 6 1 0 1.740126 0.423520 2.813465 7 8 0 3.379028 0.034884 0.492231 8 8 0 -0.896780 0.034351 -0.815224 9 8 0 1.330090 -0.014839 -0.452396 10 1 0 -1.809842 -1.831013 1.467068 11 6 0 -0.803100 -1.998022 1.857885 12 6 0 -0.638478 -1.895480 3.348818 13 6 0 0.124674 -2.701914 1.097163 14 1 0 -1.161173 -1.000367 3.730450 15 1 0 -1.153741 -2.768348 3.795782 16 6 0 0.836716 -1.894981 3.799768 17 6 0 1.463528 -2.701315 1.506412 18 1 0 -0.147708 -3.088142 0.113183 19 1 0 1.056006 -0.999774 4.408539 20 1 0 1.014681 -2.767811 4.458289 21 6 0 1.806862 -1.996642 2.655617 22 1 0 2.239827 -3.087121 0.843020 23 1 0 2.859970 -1.829331 2.894650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482415 0.000000 3 C 2.321493 1.398284 0.000000 4 C 2.282535 2.321487 1.482503 0.000000 5 H 2.234972 1.085049 2.223867 3.338626 0.000000 6 H 3.338429 2.223656 1.085049 2.235061 2.694577 7 O 3.415312 3.510037 2.463420 1.207667 4.502648 8 O 1.207669 2.463396 3.510061 3.415273 2.867855 9 O 1.402678 2.337052 2.337078 1.402599 3.320654 10 H 2.978716 2.598733 3.685216 4.474257 2.517697 11 C 2.862180 2.213064 2.951794 3.797594 2.426894 12 C 3.916014 2.759778 3.126059 4.342356 2.676733 13 C 2.939099 2.755032 3.089753 3.439969 3.398561 14 H 4.044389 2.739780 3.278423 4.652959 2.244428 15 H 4.854163 3.812871 4.207879 5.360693 3.663043 16 C 4.342162 3.125996 2.759310 3.915772 3.364576 17 C 3.439692 3.089622 2.754438 2.938612 3.914183 18 H 3.113053 3.401393 3.880591 3.922861 4.056953 19 H 4.652870 3.278403 2.739635 4.044477 3.359270 20 H 5.360421 4.207813 3.812230 4.853611 4.418820 21 C 3.796806 2.951080 2.211796 2.861224 3.638571 22 H 3.922468 3.880338 3.400682 3.112293 4.814888 23 H 4.473593 3.684635 2.597669 2.977808 4.415070 6 7 8 9 10 6 H 0.000000 7 O 2.867955 0.000000 8 O 4.502456 4.471239 0.000000 9 O 3.320562 2.256754 2.256771 0.000000 10 H 4.415651 5.599665 3.085793 4.103901 0.000000 11 C 3.639368 4.846433 3.359290 3.717649 1.092776 12 C 3.364836 5.294030 4.596761 4.675606 2.217483 13 C 3.914552 4.294976 3.491094 3.327841 2.153521 14 H 3.359442 5.671969 4.669443 4.967279 2.496727 15 H 4.418986 6.270371 5.402086 5.638993 2.594605 16 C 2.676638 4.596469 5.293910 4.675387 3.528435 17 C 3.398454 3.490628 4.294754 3.327444 3.387318 18 H 4.815310 4.725974 3.342605 3.456726 2.485170 19 H 2.244560 4.669520 5.671903 4.967283 4.190023 20 H 3.662828 5.401375 6.270226 5.638542 4.219351 21 C 2.426223 3.358429 4.845756 3.716799 3.810594 22 H 4.056717 3.341817 4.725638 3.456101 4.285681 23 H 2.517137 3.084855 5.599076 4.103124 4.883149 11 12 13 14 15 11 C 0.000000 12 C 1.503495 0.000000 13 C 1.391017 2.510515 0.000000 14 H 2.151751 1.104573 3.388638 0.000000 15 H 2.114662 1.107777 2.986855 1.769203 0.000000 16 C 2.543722 1.542580 2.908989 2.190137 2.173639 17 C 2.399116 2.908996 1.400005 3.837790 3.477903 18 H 2.159140 3.483192 1.091596 4.297737 3.830915 19 H 3.310379 2.190108 3.837951 2.318553 2.895912 20 H 3.264813 2.173666 3.477589 2.896196 2.267371 21 C 2.729154 2.543708 2.399154 3.310146 3.265069 22 H 3.387550 3.997958 2.164912 4.925302 4.509626 23 H 3.810699 3.528425 3.387360 4.189909 4.219440 16 17 18 19 20 16 C 0.000000 17 C 2.510488 0.000000 18 H 3.997953 2.164902 0.000000 19 H 1.104575 3.388755 4.925473 0.000000 20 H 1.107770 2.986547 4.509291 1.769219 0.000000 21 C 1.503529 1.391084 3.387578 2.151806 2.114682 22 H 3.483141 1.091593 2.496595 4.297834 3.830550 23 H 2.217455 2.153512 4.285708 2.496860 2.594379 21 22 23 21 C 0.000000 22 H 2.159192 0.000000 23 H 1.092780 2.485116 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490547 1.141421 -0.228556 2 6 0 -0.323242 0.699102 -1.028121 3 6 0 -0.323236 -0.699182 -1.027864 4 6 0 -1.490798 -1.141114 -0.228296 5 1 0 0.092903 1.347278 -1.792336 6 1 0 0.092421 -1.347299 -1.792394 7 8 0 -1.921851 -2.235417 0.045844 8 8 0 -1.921430 2.235821 0.045475 9 8 0 -2.145484 0.000232 0.257502 10 1 0 1.152989 2.441546 0.212058 11 6 0 1.312441 1.364540 0.305816 12 6 0 2.394380 0.770957 -0.552999 13 6 0 0.881765 0.699981 1.449411 14 1 0 2.319740 1.159026 -1.584460 15 1 0 3.363064 1.133046 -0.155866 16 6 0 2.393951 -0.771623 -0.553059 17 6 0 0.881274 -0.700023 1.449247 18 1 0 0.386317 1.248347 2.252783 19 1 0 2.319440 -1.159527 -1.584595 20 1 0 3.362263 -1.134326 -0.155602 21 6 0 1.311321 -1.364614 0.305353 22 1 0 0.385499 -1.248247 2.252510 23 1 0 1.151632 -2.441603 0.211740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410621 0.8563058 0.6492483 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.2081540951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680051789 A.U. after 13 cycles Convg = 0.9534D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002597205 0.004562608 -0.015691246 2 6 -0.004601867 0.000334162 -0.000945032 3 6 0.004305734 0.000346664 0.001794970 4 6 0.010927664 0.004580683 -0.011562836 5 1 0.002683591 0.001644524 -0.002517481 6 1 -0.000794251 0.001638544 -0.003583445 7 8 -0.007747126 0.000469357 0.008676827 8 8 0.001567042 0.000474662 0.011523566 9 8 -0.003862034 -0.005679770 0.012649532 10 1 0.003190078 -0.003062305 0.000646034 11 6 -0.001981774 0.009576313 -0.007252290 12 6 -0.010757112 -0.001671478 0.008239421 13 6 0.001802960 -0.011073340 -0.002059980 14 1 0.000985358 -0.006111393 -0.001353396 15 1 0.001514200 0.005294318 -0.002147372 16 6 0.004311584 -0.001666577 0.012834098 17 6 -0.000329597 -0.011083773 -0.002690741 18 1 0.001230257 0.002877284 0.002506813 19 1 -0.000053585 -0.006110031 -0.001674765 20 1 -0.000062078 0.005293498 -0.002627730 21 6 0.005699083 0.009543922 -0.004900850 22 1 -0.002424657 0.002874008 0.001389292 23 1 -0.003006266 -0.003051879 -0.001253390 ------------------------------------------------------------------- Cartesian Forces: Max 0.015691246 RMS 0.005714616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009986464 RMS 0.001701910 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01357 0.00013 0.00095 0.00260 0.00335 Eigenvalues --- 0.00398 0.00564 0.00591 0.00636 0.00905 Eigenvalues --- 0.00966 0.01108 0.01151 0.01222 0.01269 Eigenvalues --- 0.01481 0.01566 0.01815 0.01884 0.02056 Eigenvalues --- 0.02104 0.02267 0.02500 0.02539 0.02597 Eigenvalues --- 0.03231 0.03293 0.04063 0.04482 0.04683 Eigenvalues --- 0.04989 0.05315 0.06910 0.07147 0.08954 Eigenvalues --- 0.09492 0.09527 0.10751 0.12492 0.15076 Eigenvalues --- 0.17000 0.19026 0.21365 0.22539 0.23033 Eigenvalues --- 0.23797 0.24195 0.24388 0.25325 0.25691 Eigenvalues --- 0.26314 0.27576 0.27759 0.28379 0.29128 Eigenvalues --- 0.30372 0.30869 0.32463 0.33399 0.33650 Eigenvalues --- 0.43306 0.80593 0.81738 Eigenvectors required to have negative eigenvalues: R7 R16 R6 R17 R23 1 -0.33480 -0.33354 -0.23491 -0.23333 -0.15795 R20 R8 R13 D134 D177 1 -0.15644 -0.14490 -0.14428 -0.13471 0.13420 RFO step: Lambda0=6.668320637D-04 Lambda=-5.67318076D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.01373961 RMS(Int)= 0.00035700 Iteration 2 RMS(Cart)= 0.00032306 RMS(Int)= 0.00014034 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80136 -0.00277 0.00000 -0.00558 -0.00562 2.79574 R2 2.28216 -0.00887 0.00000 -0.00993 -0.00993 2.27223 R3 2.65068 -0.00210 0.00000 -0.00538 -0.00527 2.64540 R4 2.64237 0.00264 0.00000 -0.01068 -0.01079 2.63159 R5 2.05045 -0.00204 0.00000 -0.00682 -0.00692 2.04353 R6 4.91089 -0.00068 0.00000 0.07475 0.07496 4.98585 R7 4.18208 -0.00039 0.00000 0.07458 0.07463 4.25671 R8 5.21522 0.00127 0.00000 0.06384 0.06377 5.27899 R9 5.20626 0.00343 0.00000 0.10594 0.10593 5.31219 R10 5.17743 0.00075 0.00000 0.05386 0.05401 5.23144 R11 2.80152 -0.00277 0.00000 -0.00564 -0.00568 2.79585 R12 2.05045 -0.00206 0.00000 -0.00683 -0.00692 2.04352 R13 5.21434 0.00128 0.00000 0.06401 0.06394 5.27828 R14 5.20513 0.00343 0.00000 0.10620 0.10620 5.31133 R15 5.17716 0.00075 0.00000 0.05392 0.05407 5.23123 R16 4.17969 -0.00037 0.00000 0.07529 0.07534 4.25503 R17 4.90888 -0.00067 0.00000 0.07516 0.07538 4.98426 R18 2.28216 -0.00887 0.00000 -0.00993 -0.00993 2.27223 R19 2.65053 -0.00211 0.00000 -0.00533 -0.00523 2.64530 R20 4.58616 -0.00044 0.00000 0.06687 0.06699 4.65315 R21 5.05829 0.00034 0.00000 0.05756 0.05757 5.11586 R22 5.05811 0.00031 0.00000 0.05745 0.05746 5.11557 R23 4.58490 -0.00045 0.00000 0.06701 0.06712 4.65202 R24 2.06505 -0.00254 0.00000 -0.00930 -0.00952 2.05552 R25 2.84119 0.00376 0.00000 0.01743 0.01729 2.85849 R26 2.62864 0.00275 0.00000 -0.00203 -0.00233 2.62631 R27 2.08734 -0.00513 0.00000 -0.01596 -0.01618 2.07116 R28 2.09340 -0.00574 0.00000 -0.01652 -0.01652 2.07688 R29 2.91505 0.00545 0.00000 0.02511 0.02519 2.94024 R30 2.64563 -0.00083 0.00000 0.00450 0.00440 2.65002 R31 2.06282 -0.00358 0.00000 -0.00837 -0.00837 2.05445 R32 2.08734 -0.00513 0.00000 -0.01596 -0.01618 2.07116 R33 2.09338 -0.00574 0.00000 -0.01651 -0.01651 2.07687 R34 2.84126 0.00374 0.00000 0.01741 0.01728 2.85853 R35 2.62877 0.00274 0.00000 -0.00208 -0.00237 2.62639 R36 2.06281 -0.00358 0.00000 -0.00836 -0.00836 2.05445 R37 2.06506 -0.00254 0.00000 -0.00933 -0.00956 2.05550 A1 2.31004 -0.00719 0.00000 -0.02399 -0.02369 2.28635 A2 1.88790 -0.00279 0.00000 -0.00980 -0.01048 1.87742 A3 2.08524 0.00999 0.00000 0.03375 0.03405 2.11929 A4 1.87369 0.00049 0.00000 0.00368 0.00351 1.87719 A5 2.09861 -0.00079 0.00000 -0.00239 -0.00229 2.09632 A6 1.56064 -0.00032 0.00000 -0.00791 -0.00782 1.55283 A7 1.73876 -0.00022 0.00000 -0.00790 -0.00785 1.73090 A8 2.31146 0.00056 0.00000 -0.01121 -0.01117 2.30029 A9 1.42960 0.00034 0.00000 0.00461 0.00443 1.43404 A10 2.53055 -0.00069 0.00000 -0.01741 -0.01730 2.51325 A11 2.21117 0.00005 0.00000 0.00263 0.00267 2.21385 A12 2.30555 -0.00035 0.00000 -0.01285 -0.01281 2.29274 A13 1.87609 0.00020 0.00000 -0.00321 -0.00322 1.87287 A14 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-0.00009 0.00028 D160 2.08201 0.00012 0.00000 -0.00504 -0.00506 2.07695 D161 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D162 0.81249 -0.00143 0.00000 -0.00996 -0.01014 0.80235 D163 -2.13614 -0.00002 0.00000 0.03094 0.03088 -2.10526 D164 -0.81256 0.00144 0.00000 0.00999 0.01018 -0.80238 D165 -0.00017 0.00000 0.00000 0.00006 0.00006 -0.00011 D166 -2.94880 0.00142 0.00000 0.04096 0.04109 -2.90771 D167 2.13618 0.00002 0.00000 -0.03093 -0.03086 2.10531 D168 2.94857 -0.00141 0.00000 -0.04086 -0.04099 2.90758 D169 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D170 -0.55075 -0.00085 0.00000 -0.01355 -0.01357 -0.56432 D171 2.96455 0.00055 0.00000 0.01294 0.01301 2.97756 D172 -2.72300 -0.00120 0.00000 -0.02351 -0.02354 -2.74655 D173 0.79230 0.00019 0.00000 0.00297 0.00303 0.79533 D174 1.54998 -0.00057 0.00000 -0.01584 -0.01591 1.53407 D175 -1.21791 0.00082 0.00000 0.01065 0.01067 -1.20724 D176 -1.19221 0.00153 0.00000 0.01401 0.01412 -1.17809 D177 0.57910 0.00131 0.00000 0.01654 0.01664 0.59573 D178 -2.94855 -0.00031 0.00000 -0.00810 -0.00782 -2.95637 D179 1.75599 0.00013 0.00000 -0.02688 -0.02691 1.72908 D180 -2.75589 -0.00009 0.00000 -0.02435 -0.02439 -2.78028 D181 -0.00035 -0.00170 0.00000 -0.04899 -0.04884 -0.04919 Item Value Threshold Converged? Maximum Force 0.009986 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.074887 0.001800 NO RMS Displacement 0.013732 0.001200 NO Predicted change in Energy=-2.854548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001396 0.037700 -0.014465 2 6 0 0.015638 0.052548 1.464833 3 6 0 1.347332 0.052581 1.872088 4 6 0 2.186486 0.038024 0.653678 5 1 0 -0.829658 0.447479 2.011555 6 1 0 1.742177 0.447995 2.797907 7 8 0 3.380652 0.074512 0.517915 8 8 0 -0.912585 0.073840 -0.794931 9 8 0 1.328980 -0.054311 -0.448907 10 1 0 -1.804325 -1.857627 1.454121 11 6 0 -0.803666 -2.009588 1.852567 12 6 0 -0.646666 -1.896967 3.352823 13 6 0 0.120045 -2.733911 1.108514 14 1 0 -1.173736 -1.011766 3.726789 15 1 0 -1.160326 -2.761328 3.796572 16 6 0 0.841272 -1.896533 3.807680 17 6 0 1.461114 -2.733400 1.518474 18 1 0 -0.144780 -3.102786 0.120720 19 1 0 1.068570 -1.011234 4.412516 20 1 0 1.019565 -2.760847 4.462696 21 6 0 1.810405 -2.008452 2.651641 22 1 0 2.233234 -3.101901 0.847674 23 1 0 2.862712 -1.856001 2.880876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479441 0.000000 3 C 2.317509 1.392575 0.000000 4 C 2.284958 2.317490 1.479498 0.000000 5 H 2.227852 1.081388 2.216908 3.332957 0.000000 6 H 3.332881 2.216845 1.081386 2.227825 2.689366 7 O 3.421133 3.495776 2.443083 1.202412 4.482942 8 O 1.202413 2.443069 3.495808 3.421110 2.832463 9 O 1.399887 2.323507 2.323528 1.399834 3.311402 10 H 3.001606 2.638399 3.708980 4.490075 2.564025 11 C 2.885364 2.252555 2.979886 3.817206 2.462343 12 C 3.937201 2.793522 3.157427 4.365355 2.707197 13 C 2.992822 2.811089 3.139080 3.487216 3.440736 14 H 4.059470 2.768361 3.305834 4.673025 2.278117 15 H 4.869102 3.838984 4.232029 5.377294 3.686742 16 C 4.365254 3.157455 2.793145 3.936984 3.393002 17 C 3.487072 3.139074 2.810637 2.992461 3.950792 18 H 3.146791 3.433439 3.905129 3.947598 4.080281 19 H 4.673037 3.305924 2.768245 4.059500 3.390535 20 H 5.377128 4.232050 3.838497 4.868675 4.440842 21 C 3.816722 2.979500 2.251666 2.884676 3.662136 22 H 3.947338 3.905018 3.432930 3.146260 4.830531 23 H 4.489569 3.708580 2.637559 3.000837 4.437943 6 7 8 9 10 6 H 0.000000 7 O 2.832394 0.000000 8 O 4.482883 4.489482 0.000000 9 O 3.311321 2.271717 2.271733 0.000000 10 H 4.438393 5.611918 3.095803 4.085470 0.000000 11 C 3.662609 4.861408 3.370724 3.697036 1.087736 12 C 3.393133 5.304971 4.599854 4.663873 2.224138 13 C 3.950936 4.343685 3.545827 3.326761 2.142549 14 H 3.390616 5.676207 4.657542 4.961527 2.505623 15 H 4.440902 6.277902 5.401985 5.616821 2.592004 16 C 2.707043 4.599568 5.304942 4.663709 3.541177 17 C 3.440526 3.545435 4.343603 3.326495 3.381451 18 H 4.830733 4.762526 3.393949 3.433605 2.466266 19 H 2.278170 4.657519 5.676254 4.961547 4.209751 20 H 3.686510 5.401415 6.277841 5.616486 4.223941 21 C 2.461744 3.370045 4.861016 3.696463 3.810915 22 H 4.079989 3.393363 4.762317 3.433163 4.268240 23 H 2.563373 3.094952 5.611480 4.084835 4.880252 11 12 13 14 15 11 C 0.000000 12 C 1.512646 0.000000 13 C 1.389785 2.515004 0.000000 14 H 2.155298 1.096009 3.390431 0.000000 15 H 2.114586 1.099035 2.977542 1.751004 0.000000 16 C 2.557552 1.555910 2.916654 2.202184 2.180455 17 C 2.400990 2.916709 1.402332 3.844881 3.473104 18 H 2.151396 3.486026 1.087169 4.293582 3.828813 19 H 3.324953 2.202160 3.844963 2.344815 2.900033 20 H 3.271289 2.180466 3.472809 2.900243 2.279396 21 C 2.733475 2.557593 2.401010 3.324819 3.271533 22 H 3.380195 4.002682 2.160792 4.925994 4.508684 23 H 3.810949 3.541207 3.381452 4.209657 4.224091 16 17 18 19 20 16 C 0.000000 17 C 2.514958 0.000000 18 H 4.002627 2.160800 0.000000 19 H 1.096013 3.390490 4.926085 0.000000 20 H 1.099033 2.977274 4.508367 1.751018 0.000000 21 C 1.512670 1.389827 3.380218 2.155329 2.114579 22 H 3.485987 1.087168 2.486647 4.293649 3.828536 23 H 2.224146 2.142532 4.268248 2.505692 2.591928 21 22 23 21 C 0.000000 22 H 2.151444 0.000000 23 H 1.087722 2.466256 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511224 1.142564 -0.215076 2 6 0 -0.363741 0.696291 -1.035361 3 6 0 -0.363652 -0.696285 -1.035174 4 6 0 -1.511307 -1.142393 -0.214937 5 1 0 0.040997 1.344658 -1.800350 6 1 0 0.040785 -1.344708 -1.800271 7 8 0 -1.924746 -2.244643 0.029827 8 8 0 -1.924630 2.244840 0.029630 9 8 0 -2.117092 0.000108 0.321022 10 1 0 1.158453 2.440133 0.230770 11 6 0 1.318047 1.366721 0.304831 12 6 0 2.391727 0.777785 -0.583124 13 6 0 0.928601 0.701138 1.461046 14 1 0 2.303898 1.172283 -1.601894 15 1 0 3.357865 1.139348 -0.204009 16 6 0 2.391458 -0.778124 -0.583142 17 6 0 0.928290 -0.701194 1.460931 18 1 0 0.429232 1.243347 2.260155 19 1 0 2.303767 -1.172532 -1.601963 20 1 0 3.357355 -1.140047 -0.203764 21 6 0 1.317330 -1.366754 0.304516 22 1 0 0.428695 -1.243299 2.259969 23 1 0 1.157504 -2.440119 0.230466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277361 0.8487563 0.6456692 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9164293659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682877634 A.U. after 13 cycles Convg = 0.6123D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021825 0.000118883 -0.002265494 2 6 -0.001823518 0.000991067 0.000143074 3 6 0.001431181 0.001010742 0.001121434 4 6 0.001249256 0.000116660 -0.001894575 5 1 0.000382928 0.001284574 -0.000572747 6 1 0.000003651 0.001286188 -0.000681384 7 8 -0.000820704 0.000872175 0.001151859 8 8 0.000035127 0.000871541 0.001413052 9 8 -0.000445698 -0.002029310 0.001461664 10 1 0.000070944 -0.000949480 0.000052405 11 6 0.000408165 0.002918904 -0.001481936 12 6 -0.001395549 -0.001189394 0.001285955 13 6 0.000100837 -0.003415931 -0.000060404 14 1 -0.000100656 -0.000874018 0.000117594 15 1 0.000053719 0.000630857 -0.000160438 16 6 0.000444830 -0.001187126 0.001855264 17 6 -0.000045079 -0.003419050 -0.000100335 18 1 0.000279491 0.000626542 0.000128691 19 1 0.000019227 -0.000875265 0.000152970 20 1 0.000042298 0.000631730 -0.000162726 21 6 0.000470333 0.002897972 -0.001463518 22 1 -0.000302899 0.000626130 -0.000048188 23 1 -0.000079707 -0.000944391 0.000007785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419050 RMS 0.001176382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001408866 RMS 0.000279999 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01293 0.00013 0.00095 0.00260 0.00335 Eigenvalues --- 0.00408 0.00566 0.00591 0.00636 0.00924 Eigenvalues --- 0.00966 0.01108 0.01151 0.01215 0.01269 Eigenvalues --- 0.01478 0.01566 0.01814 0.01905 0.02055 Eigenvalues --- 0.02070 0.02267 0.02467 0.02537 0.02591 Eigenvalues --- 0.03229 0.03291 0.04061 0.04485 0.04680 Eigenvalues --- 0.04987 0.05313 0.06910 0.07145 0.08951 Eigenvalues --- 0.09489 0.09523 0.10748 0.12472 0.15073 Eigenvalues --- 0.16991 0.19019 0.21368 0.22540 0.22979 Eigenvalues --- 0.23794 0.24174 0.24383 0.25316 0.25685 Eigenvalues --- 0.26303 0.27576 0.27756 0.28368 0.29105 Eigenvalues --- 0.30363 0.30878 0.32451 0.33399 0.33648 Eigenvalues --- 0.43290 0.80587 0.81744 Eigenvectors required to have negative eigenvalues: R7 R16 R6 R17 R23 1 -0.33628 -0.33493 -0.23526 -0.23367 -0.15885 R20 R8 R13 D134 D177 1 -0.15743 -0.14403 -0.14336 -0.13423 0.13368 RFO step: Lambda0=5.839256139D-05 Lambda=-9.25102286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01060460 RMS(Int)= 0.00026030 Iteration 2 RMS(Cart)= 0.00028171 RMS(Int)= 0.00008652 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79574 -0.00003 0.00000 0.00059 0.00061 2.79635 R2 2.27223 -0.00092 0.00000 -0.00055 -0.00055 2.27168 R3 2.64540 0.00002 0.00000 0.00030 0.00022 2.64562 R4 2.63159 0.00078 0.00000 0.00125 0.00140 2.63299 R5 2.04353 -0.00018 0.00000 0.00042 0.00044 2.04397 R6 4.98585 0.00008 0.00000 0.04011 0.04010 5.02596 R7 4.25671 -0.00011 0.00000 0.03301 0.03301 4.28972 R8 5.27899 0.00034 0.00000 0.04454 0.04455 5.32354 R9 5.31219 0.00112 0.00000 0.05652 0.05658 5.36877 R10 5.23144 0.00035 0.00000 0.04761 0.04762 5.27906 R11 2.79585 -0.00003 0.00000 0.00051 0.00054 2.79639 R12 2.04352 -0.00018 0.00000 0.00044 0.00047 2.04399 R13 5.27828 0.00034 0.00000 0.04505 0.04507 5.32335 R14 5.31133 0.00112 0.00000 0.05700 0.05706 5.36840 R15 5.23123 0.00036 0.00000 0.04788 0.04789 5.27911 R16 4.25503 -0.00011 0.00000 0.03412 0.03412 4.28915 R17 4.98426 0.00009 0.00000 0.04104 0.04104 5.02530 R18 2.27223 -0.00092 0.00000 -0.00055 -0.00055 2.27168 R19 2.64530 0.00002 0.00000 0.00038 0.00030 2.64560 R20 4.65315 0.00015 0.00000 0.06719 0.06716 4.72032 R21 5.11586 0.00042 0.00000 0.08436 0.08449 5.20035 R22 5.11557 0.00042 0.00000 0.08464 0.08476 5.20033 R23 4.65202 0.00015 0.00000 0.06778 0.06777 4.71979 R24 2.05552 -0.00014 0.00000 -0.00005 -0.00007 2.05545 R25 2.85849 0.00065 0.00000 0.00424 0.00412 2.86260 R26 2.62631 0.00078 0.00000 0.00161 0.00153 2.62784 R27 2.07116 -0.00046 0.00000 -0.00108 -0.00127 2.06988 R28 2.07688 -0.00058 0.00000 -0.00091 -0.00091 2.07596 R29 2.94024 0.00106 0.00000 0.00562 0.00555 2.94580 R30 2.65002 -0.00003 0.00000 0.00245 0.00246 2.65249 R31 2.05445 -0.00039 0.00000 -0.00065 -0.00065 2.05380 R32 2.07116 -0.00046 0.00000 -0.00110 -0.00130 2.06987 R33 2.07687 -0.00058 0.00000 -0.00091 -0.00091 2.07596 R34 2.85853 0.00064 0.00000 0.00421 0.00409 2.86262 R35 2.62639 0.00078 0.00000 0.00156 0.00146 2.62785 R36 2.05445 -0.00039 0.00000 -0.00065 -0.00065 2.05380 R37 2.05550 -0.00014 0.00000 -0.00004 -0.00005 2.05544 A1 2.28635 -0.00108 0.00000 -0.00407 -0.00397 2.28238 A2 1.87742 -0.00033 0.00000 -0.00222 -0.00245 1.87497 A3 2.11929 0.00141 0.00000 0.00641 0.00651 2.12580 A4 1.87719 0.00002 0.00000 -0.00040 -0.00061 1.87659 A5 2.09632 -0.00007 0.00000 -0.00022 0.00004 2.09636 A6 1.55283 -0.00004 0.00000 -0.01029 -0.01031 1.54252 A7 1.73090 -0.00003 0.00000 -0.01491 -0.01494 1.71596 A8 2.30029 0.00008 0.00000 -0.01991 -0.01996 2.28034 A9 1.43404 0.00005 0.00000 -0.01116 -0.01126 1.42278 A10 2.51325 -0.00006 0.00000 -0.01586 -0.01604 2.49721 A11 2.21385 -0.00004 0.00000 -0.00184 -0.00191 2.21194 A12 2.29274 -0.00003 0.00000 -0.00663 -0.00662 2.28612 A13 1.87287 0.00002 0.00000 -0.00261 -0.00263 1.87024 A14 1.59989 0.00002 0.00000 0.00028 0.00026 1.60015 A15 1.57237 -0.00008 0.00000 0.00018 0.00017 1.57254 A16 1.74356 0.00004 0.00000 -0.00045 -0.00050 1.74307 A17 1.29456 0.00020 0.00000 0.02002 0.02005 1.31460 A18 2.04331 0.00020 0.00000 0.01329 0.01331 2.05662 A19 0.91660 0.00015 0.00000 0.02365 0.02377 0.94038 A20 0.84190 0.00004 0.00000 -0.00670 -0.00669 0.83520 A21 0.80579 0.00001 0.00000 -0.00871 -0.00868 0.79711 A22 0.96260 -0.00002 0.00000 -0.00675 -0.00675 0.95585 A23 0.86470 -0.00001 0.00000 -0.00736 -0.00735 0.85735 A24 0.93069 0.00008 0.00000 -0.01044 -0.01042 0.92027 A25 1.30616 -0.00004 0.00000 -0.01400 -0.01399 1.29217 A26 1.87712 0.00002 0.00000 -0.00036 -0.00057 1.87654 A27 2.21374 -0.00003 0.00000 -0.00168 -0.00175 2.21199 A28 1.60019 0.00002 0.00000 0.00005 0.00003 1.60021 A29 1.57269 -0.00008 0.00000 0.00001 0.00000 1.57269 A30 1.74373 0.00004 0.00000 -0.00062 -0.00067 1.74306 A31 1.87328 0.00002 0.00000 -0.00288 -0.00289 1.87039 A32 2.29329 -0.00003 0.00000 -0.00697 -0.00696 2.28632 A33 2.09620 -0.00007 0.00000 -0.00020 0.00007 2.09627 A34 2.30042 0.00008 0.00000 -0.01997 -0.02001 2.28041 A35 1.43405 0.00005 0.00000 -0.01118 -0.01127 1.42277 A36 2.51340 -0.00006 0.00000 -0.01590 -0.01608 2.49732 A37 1.73094 -0.00003 0.00000 -0.01490 -0.01493 1.71602 A38 1.55278 -0.00004 0.00000 -0.01019 -0.01021 1.54257 A39 2.04359 0.00020 0.00000 0.01301 0.01304 2.05663 A40 0.91676 0.00014 0.00000 0.02360 0.02372 0.94048 A41 1.29467 0.00019 0.00000 0.01981 0.01984 1.31451 A42 0.93082 0.00008 0.00000 -0.01052 -0.01051 0.92031 A43 0.84209 0.00003 0.00000 -0.00682 -0.00681 0.83528 A44 1.30634 -0.00004 0.00000 -0.01414 -0.01412 1.29222 A45 0.80597 0.00001 0.00000 -0.00882 -0.00879 0.79718 A46 0.86483 -0.00001 0.00000 -0.00747 -0.00746 0.85738 A47 0.96281 -0.00002 0.00000 -0.00690 -0.00689 0.95591 A48 2.28628 -0.00108 0.00000 -0.00401 -0.00391 2.28237 A49 1.87744 -0.00033 0.00000 -0.00223 -0.00246 1.87498 A50 2.11934 0.00141 0.00000 0.00637 0.00647 2.12581 A51 1.90939 0.00056 0.00000 -0.00066 -0.00119 1.90820 A52 1.44500 0.00018 0.00000 0.00832 0.00831 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-0.00883 -0.00879 -2.96515 D179 1.72908 -0.00006 0.00000 -0.01404 -0.01405 1.71503 D180 -2.78028 0.00005 0.00000 -0.00057 -0.00065 -2.78093 D181 -0.04919 -0.00055 0.00000 -0.02741 -0.02740 -0.07660 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.103057 0.001800 NO RMS Displacement 0.010625 0.001200 NO Predicted change in Energy=-4.949346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002468 0.035561 -0.016966 2 6 0 0.016014 0.073290 1.462257 3 6 0 1.348438 0.073493 1.869656 4 6 0 2.186870 0.035969 0.650891 5 1 0 -0.825671 0.485385 2.002306 6 1 0 1.744148 0.485901 2.787951 7 8 0 3.379726 0.100035 0.516385 8 8 0 -0.911245 0.099213 -0.795541 9 8 0 1.327627 -0.108847 -0.444878 10 1 0 -1.804965 -1.865147 1.453157 11 6 0 -0.802871 -2.007828 1.851330 12 6 0 -0.648795 -1.904708 3.354767 13 6 0 0.117733 -2.744488 1.114059 14 1 0 -1.179606 -1.025445 3.735415 15 1 0 -1.161643 -2.772712 3.791086 16 6 0 0.841929 -1.904331 3.810564 17 6 0 1.460028 -2.744082 1.524471 18 1 0 -0.143536 -3.107972 0.123701 19 1 0 1.068662 -1.024943 4.422945 20 1 0 1.023502 -2.772237 4.459089 21 6 0 1.810514 -2.007031 2.650386 22 1 0 2.230655 -3.107260 0.849618 23 1 0 2.863852 -1.863791 2.880689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479766 0.000000 3 C 2.317848 1.393316 0.000000 4 C 2.284217 2.317828 1.479785 0.000000 5 H 2.228366 1.081623 2.216755 3.332222 0.000000 6 H 3.332239 2.216790 1.081634 2.228332 2.687230 7 O 3.419721 3.494273 2.440937 1.202123 4.476809 8 O 1.202123 2.440928 3.494296 3.419720 2.825668 9 O 1.400004 2.321781 2.321799 1.399994 3.313384 10 H 3.006786 2.659621 3.725016 4.493620 2.604915 11 C 2.883495 2.270023 2.993387 3.815327 2.497884 12 C 3.944283 2.817098 3.179273 4.372433 2.751905 13 C 3.003527 2.841032 3.166477 3.496683 3.480096 14 H 4.074727 2.793560 3.328623 4.687649 2.326273 15 H 4.872659 3.861353 4.253620 5.381641 3.731997 16 C 4.372398 3.179256 2.816996 3.944257 3.429494 17 C 3.496702 3.166486 2.840833 3.003352 3.985248 18 H 3.150064 3.455086 3.923782 3.948809 4.111773 19 H 4.687670 3.328642 2.793586 4.074839 3.424775 20 H 5.381572 4.253594 3.861209 4.872558 4.479657 21 C 3.815230 2.993262 2.269721 2.883310 3.685324 22 H 3.948812 3.923756 3.454848 3.149809 4.855607 23 H 4.493491 3.724838 2.659274 3.006558 4.461251 6 7 8 9 10 6 H 0.000000 7 O 2.825600 0.000000 8 O 4.476835 4.487046 0.000000 9 O 3.313367 2.275691 2.275697 0.000000 10 H 4.461536 5.623210 3.116743 4.062051 0.000000 11 C 3.685546 4.870244 3.384862 3.663022 1.087700 12 C 3.429646 5.320186 4.616236 4.644208 2.225851 13 C 3.985292 4.369109 3.576590 3.292527 2.141260 14 H 3.424937 5.693537 4.676156 4.959962 2.510951 15 H 4.479784 6.292882 5.417360 5.588921 2.589101 16 C 2.751899 4.616222 5.320151 4.644185 3.544707 17 C 3.479928 3.576377 4.369178 3.292466 3.381980 18 H 4.855667 4.781096 3.423509 3.388563 2.464226 19 H 2.326400 4.676302 5.693536 4.960040 4.217026 20 H 3.731957 5.417255 6.292822 5.588832 4.225951 21 C 2.497606 3.384687 4.870179 3.662915 3.811191 22 H 4.111524 3.423178 4.781166 3.388460 4.265364 23 H 2.604494 3.116516 5.623114 4.061923 4.882182 11 12 13 14 15 11 C 0.000000 12 C 1.514825 0.000000 13 C 1.390593 2.512681 0.000000 14 H 2.157958 1.095334 3.392595 0.000000 15 H 2.115754 1.098553 2.967166 1.748246 0.000000 16 C 2.560210 1.558849 2.915727 2.205605 2.183751 17 C 2.402004 2.915762 1.403636 3.848332 3.465765 18 H 2.151683 3.484668 1.086826 4.295909 3.820818 19 H 3.328949 2.205595 3.848353 2.351044 2.903137 20 H 3.274197 2.183738 3.465605 2.903217 2.284970 21 C 2.732814 2.560239 2.402010 3.328906 3.274322 22 H 3.378529 4.001641 2.160086 4.928657 4.502427 23 H 3.811192 3.544730 3.381978 4.216981 4.226059 16 17 18 19 20 16 C 0.000000 17 C 2.512658 0.000000 18 H 4.001606 2.160090 0.000000 19 H 1.095327 3.392603 4.928684 0.000000 20 H 1.098551 2.967041 4.502253 1.748251 0.000000 21 C 1.514832 1.390601 3.378538 2.157963 2.115736 22 H 3.484652 1.086826 2.482688 4.295921 3.820700 23 H 2.225867 2.141253 4.265367 2.510961 2.589114 21 22 23 21 C 0.000000 22 H 2.151695 0.000000 23 H 1.087694 2.464225 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513421 1.142141 -0.205855 2 6 0 -0.382096 0.696662 -1.049276 3 6 0 -0.382060 -0.696654 -1.049226 4 6 0 -1.513438 -1.142076 -0.205812 5 1 0 0.003723 1.343577 -1.825519 6 1 0 0.003644 -1.343653 -1.825471 7 8 0 -1.940454 -2.243484 0.017028 8 8 0 -1.940416 2.243561 0.016966 9 8 0 -2.081296 0.000041 0.371324 10 1 0 1.162539 2.441088 0.233169 11 6 0 1.316592 1.366391 0.299400 12 6 0 2.395601 0.779431 -0.587117 13 6 0 0.944733 0.701734 1.462886 14 1 0 2.313418 1.175578 -1.604992 15 1 0 3.359238 1.142454 -0.204448 16 6 0 2.395552 -0.779417 -0.587182 17 6 0 0.944649 -0.701902 1.462774 18 1 0 0.442396 1.241230 2.261505 19 1 0 2.313468 -1.175465 -1.605096 20 1 0 3.359120 -1.142516 -0.204415 21 6 0 1.316426 -1.366423 0.299175 22 1 0 0.442249 -1.241458 2.261314 23 1 0 1.162296 -2.441094 0.232813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234988 0.8447501 0.6446926 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7776494442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683374909 A.U. after 13 cycles Convg = 0.4645D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345559 -0.000059355 -0.000132594 2 6 0.000055488 0.000322467 0.000089407 3 6 -0.000085382 0.000328853 0.000034984 4 6 0.000361140 -0.000060322 0.000077969 5 1 0.000129363 0.000337581 -0.000243690 6 1 0.000019160 0.000337625 -0.000277177 7 8 -0.000752866 -0.000020686 0.000061647 8 8 0.000590345 -0.000020150 0.000470945 9 8 0.000039093 -0.000276947 -0.000121614 10 1 0.000136017 -0.000115678 0.000025072 11 6 -0.000037074 -0.000177575 -0.000089252 12 6 -0.000027628 -0.000237530 0.000356644 13 6 -0.000089828 -0.000053267 -0.000144965 14 1 0.000071112 -0.000144645 0.000046244 15 1 0.000187385 0.000243889 -0.000161608 16 6 -0.000174763 -0.000244940 0.000313980 17 6 0.000155750 -0.000060087 -0.000071373 18 1 0.000043327 0.000045564 0.000073366 19 1 -0.000083497 -0.000140616 0.000001315 20 1 -0.000064433 0.000245030 -0.000236547 21 6 0.000072544 -0.000177478 -0.000058228 22 1 -0.000076343 0.000045486 0.000037149 23 1 -0.000123350 -0.000117219 -0.000051673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752866 RMS 0.000209425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000756626 RMS 0.000081631 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01304 0.00013 0.00095 0.00260 0.00325 Eigenvalues --- 0.00394 0.00574 0.00591 0.00636 0.00929 Eigenvalues --- 0.00966 0.01107 0.01151 0.01224 0.01269 Eigenvalues --- 0.01474 0.01566 0.01813 0.01902 0.02055 Eigenvalues --- 0.02080 0.02267 0.02473 0.02536 0.02592 Eigenvalues --- 0.03228 0.03290 0.04059 0.04482 0.04680 Eigenvalues --- 0.04987 0.05311 0.06909 0.07144 0.08949 Eigenvalues --- 0.09485 0.09519 0.10744 0.12453 0.15071 Eigenvalues --- 0.16987 0.19008 0.21366 0.22527 0.22918 Eigenvalues --- 0.23791 0.24144 0.24383 0.25317 0.25688 Eigenvalues --- 0.26297 0.27576 0.27756 0.28364 0.29077 Eigenvalues --- 0.30356 0.30864 0.32434 0.33399 0.33643 Eigenvalues --- 0.43269 0.80578 0.81742 Eigenvectors required to have negative eigenvalues: R7 R16 R6 R17 R23 1 -0.33732 -0.33604 -0.23677 -0.23528 -0.16351 R20 R8 R13 D134 D177 1 -0.16208 -0.14598 -0.14532 -0.13289 0.13236 RFO step: Lambda0=1.062672492D-06 Lambda=-4.64714543D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394224 RMS(Int)= 0.00002313 Iteration 2 RMS(Cart)= 0.00001680 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79635 -0.00024 0.00000 -0.00040 -0.00039 2.79596 R2 2.27168 -0.00076 0.00000 -0.00097 -0.00097 2.27071 R3 2.64562 -0.00008 0.00000 -0.00009 -0.00011 2.64552 R4 2.63299 -0.00032 0.00000 0.00092 0.00096 2.63394 R5 2.04397 -0.00011 0.00000 0.00006 0.00009 2.04406 R6 5.02596 0.00002 0.00000 0.00063 0.00063 5.02659 R7 4.28972 0.00006 0.00000 -0.00037 -0.00036 4.28936 R8 5.32354 0.00004 0.00000 0.00774 0.00774 5.33129 R9 5.36877 0.00004 0.00000 0.00148 0.00149 5.37026 R10 5.27906 0.00004 0.00000 0.01235 0.01235 5.29141 R11 2.79639 -0.00023 0.00000 -0.00044 -0.00043 2.79595 R12 2.04399 -0.00012 0.00000 0.00004 0.00007 2.04406 R13 5.32335 0.00005 0.00000 0.00797 0.00797 5.33132 R14 5.36840 0.00004 0.00000 0.00186 0.00186 5.37026 R15 5.27911 0.00004 0.00000 0.01243 0.01242 5.29153 R16 4.28915 0.00006 0.00000 0.00022 0.00022 4.28937 R17 5.02530 0.00002 0.00000 0.00126 0.00126 5.02656 R18 2.27168 -0.00076 0.00000 -0.00097 -0.00097 2.27071 R19 2.64560 -0.00009 0.00000 -0.00006 -0.00008 2.64552 R20 4.72032 0.00009 0.00000 0.02085 0.02084 4.74115 R21 5.20035 0.00009 0.00000 0.03211 0.03212 5.23247 R22 5.20033 0.00009 0.00000 0.03208 0.03210 5.23243 R23 4.71979 0.00009 0.00000 0.02135 0.02134 4.74113 R24 2.05545 -0.00012 0.00000 -0.00041 -0.00040 2.05505 R25 2.86260 0.00006 0.00000 0.00034 0.00034 2.86294 R26 2.62784 -0.00004 0.00000 0.00108 0.00107 2.62891 R27 2.06988 -0.00006 0.00000 -0.00087 -0.00088 2.06900 R28 2.07596 -0.00034 0.00000 -0.00133 -0.00133 2.07464 R29 2.94580 -0.00024 0.00000 -0.00089 -0.00090 2.94489 R30 2.65249 -0.00004 0.00000 -0.00059 -0.00059 2.65190 R31 2.05380 -0.00009 0.00000 -0.00034 -0.00034 2.05347 R32 2.06987 -0.00006 0.00000 -0.00085 -0.00087 2.06900 R33 2.07596 -0.00034 0.00000 -0.00132 -0.00132 2.07464 R34 2.86262 0.00006 0.00000 0.00033 0.00032 2.86294 R35 2.62785 -0.00004 0.00000 0.00105 0.00104 2.62890 R36 2.05380 -0.00009 0.00000 -0.00034 -0.00034 2.05347 R37 2.05544 -0.00011 0.00000 -0.00040 -0.00040 2.05505 A1 2.28238 -0.00003 0.00000 -0.00027 -0.00028 2.28210 A2 1.87497 0.00010 0.00000 0.00034 0.00036 1.87533 A3 2.12580 -0.00007 0.00000 -0.00007 -0.00008 2.12572 A4 1.87659 0.00000 0.00000 -0.00046 -0.00048 1.87611 A5 2.09636 0.00000 0.00000 -0.00120 -0.00115 2.09521 A6 1.54252 -0.00003 0.00000 -0.00535 -0.00535 1.53717 A7 1.71596 -0.00005 0.00000 -0.00715 -0.00715 1.70881 A8 2.28034 -0.00004 0.00000 -0.00835 -0.00836 2.27198 A9 1.42278 -0.00006 0.00000 -0.00816 -0.00817 1.41462 A10 2.49721 -0.00003 0.00000 -0.00593 -0.00598 2.49123 A11 2.21194 -0.00001 0.00000 -0.00096 -0.00101 2.21093 A12 2.28612 -0.00002 0.00000 -0.00051 -0.00052 2.28560 A13 1.87024 0.00001 0.00000 -0.00032 -0.00033 1.86992 A14 1.60015 0.00001 0.00000 -0.00019 -0.00019 1.59996 A15 1.57254 0.00003 0.00000 -0.00006 -0.00006 1.57248 A16 1.74307 0.00000 0.00000 -0.00071 -0.00072 1.74235 A17 1.31460 0.00005 0.00000 0.00976 0.00977 1.32437 A18 2.05662 0.00003 0.00000 0.01124 0.01124 2.06785 A19 0.94038 0.00005 0.00000 0.01279 0.01281 0.95319 A20 0.83520 -0.00002 0.00000 -0.00077 -0.00077 0.83443 A21 0.79711 -0.00004 0.00000 -0.00030 -0.00030 0.79680 A22 0.95585 -0.00001 0.00000 -0.00102 -0.00102 0.95483 A23 0.85735 0.00000 0.00000 -0.00165 -0.00166 0.85570 A24 0.92027 0.00001 0.00000 -0.00090 -0.00090 0.91936 A25 1.29217 -0.00001 0.00000 -0.00169 -0.00169 1.29047 A26 1.87654 0.00000 0.00000 -0.00042 -0.00044 1.87610 A27 2.21199 -0.00001 0.00000 -0.00099 -0.00104 2.21095 A28 1.60021 0.00001 0.00000 -0.00024 -0.00024 1.59997 A29 1.57269 0.00003 0.00000 -0.00023 -0.00023 1.57246 A30 1.74306 -0.00001 0.00000 -0.00067 -0.00068 1.74238 A31 1.87039 0.00000 0.00000 -0.00047 -0.00048 1.86991 A32 2.28632 -0.00002 0.00000 -0.00072 -0.00073 2.28560 A33 2.09627 0.00000 0.00000 -0.00110 -0.00105 2.09521 A34 2.28041 -0.00004 0.00000 -0.00843 -0.00845 2.27196 A35 1.42277 -0.00006 0.00000 -0.00815 -0.00816 1.41462 A36 2.49732 -0.00003 0.00000 -0.00609 -0.00613 2.49119 A37 1.71602 -0.00005 0.00000 -0.00721 -0.00722 1.70880 A38 1.54257 -0.00003 0.00000 -0.00543 -0.00543 1.53714 A39 2.05663 0.00003 0.00000 0.01119 0.01120 2.06783 A40 0.94048 0.00005 0.00000 0.01265 0.01267 0.95315 A41 1.31451 0.00005 0.00000 0.00985 0.00986 1.32437 A42 0.92031 0.00001 0.00000 -0.00095 -0.00096 0.91935 A43 0.83528 -0.00002 0.00000 -0.00085 -0.00085 0.83443 A44 1.29222 -0.00001 0.00000 -0.00175 -0.00176 1.29046 A45 0.79718 -0.00004 0.00000 -0.00038 -0.00038 0.79680 A46 0.85738 0.00000 0.00000 -0.00169 -0.00169 0.85568 A47 0.95591 -0.00001 0.00000 -0.00109 -0.00109 0.95482 A48 2.28237 -0.00003 0.00000 -0.00025 -0.00026 2.28210 A49 1.87498 0.00010 0.00000 0.00033 0.00035 1.87533 A50 2.12581 -0.00007 0.00000 -0.00008 -0.00009 2.12572 A51 1.90820 -0.00021 0.00000 -0.00101 -0.00104 1.90716 A52 1.45331 0.00003 0.00000 0.00073 0.00074 1.45405 A53 2.17346 -0.00003 0.00000 -0.00162 -0.00163 2.17183 A54 2.03543 -0.00002 0.00000 0.00014 0.00014 2.03557 A55 2.07753 -0.00003 0.00000 -0.00102 -0.00102 2.07651 A56 2.08854 0.00005 0.00000 -0.00108 -0.00108 2.08746 A57 2.77007 0.00000 0.00000 -0.00205 -0.00205 2.76802 A58 1.54137 -0.00001 0.00000 0.00027 0.00027 1.54165 A59 0.97937 0.00003 0.00000 0.00348 0.00350 0.98286 A60 2.58952 0.00002 0.00000 0.00200 0.00201 2.59153 A61 1.77721 -0.00003 0.00000 -0.00133 -0.00133 1.77588 A62 1.92864 0.00003 0.00000 0.00060 0.00061 1.92925 A63 1.86807 -0.00001 0.00000 -0.00051 -0.00051 1.86757 A64 1.96869 -0.00001 0.00000 -0.00032 -0.00031 1.96838 A65 1.84420 0.00000 0.00000 0.00042 0.00043 1.84463 A66 1.94081 -0.00002 0.00000 -0.00013 -0.00014 1.94067 A67 1.90763 0.00001 0.00000 -0.00004 -0.00006 1.90757 A68 1.56891 -0.00003 0.00000 0.00020 0.00020 1.56911 A69 2.02059 0.00000 0.00000 -0.00023 -0.00023 2.02037 A70 2.06908 -0.00003 0.00000 -0.00061 -0.00061 2.06847 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0.00000 -0.00235 -0.00235 1.71268 D180 -2.78093 -0.00001 0.00000 0.00326 0.00326 -2.77767 D181 -0.07660 -0.00001 0.00000 -0.00152 -0.00152 -0.07812 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.033428 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-2.296563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002378 0.029311 -0.015065 2 6 0 0.015279 0.077629 1.463649 3 6 0 1.348182 0.077957 1.871216 4 6 0 2.185878 0.029857 0.652595 5 1 0 -0.824157 0.500339 1.999067 6 1 0 1.744452 0.500928 2.784495 7 8 0 3.378122 0.093837 0.517227 8 8 0 -0.910312 0.092766 -0.794062 9 8 0 1.326645 -0.126536 -0.441535 10 1 0 -1.804334 -1.862543 1.453444 11 6 0 -0.802172 -2.004117 1.851256 12 6 0 -0.648676 -1.907259 3.355348 13 6 0 0.118330 -2.740533 1.112545 14 1 0 -1.180376 -1.030895 3.740074 15 1 0 -1.159812 -2.777745 3.786942 16 6 0 0.841589 -1.906940 3.811007 17 6 0 1.460330 -2.740200 1.522862 18 1 0 -0.143003 -3.102876 0.121982 19 1 0 1.066863 -1.030439 4.427230 20 1 0 1.024318 -2.777307 4.454708 21 6 0 1.810008 -2.003502 2.649942 22 1 0 2.231089 -3.102282 0.847858 23 1 0 2.863219 -1.861421 2.880552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479560 0.000000 3 C 2.317674 1.393823 0.000000 4 C 2.283296 2.317669 1.479555 0.000000 5 H 2.227500 1.081669 2.216711 3.330863 0.000000 6 H 3.330883 2.216721 1.081671 2.227501 2.686010 7 O 3.418062 3.493522 2.440122 1.201610 4.474399 8 O 1.201610 2.440125 3.493526 3.418065 2.824024 9 O 1.399946 2.321873 2.321874 1.399950 3.312924 10 H 2.999973 2.659955 3.725376 4.488243 2.615657 11 C 2.874941 2.269831 2.993234 3.808186 2.508911 12 C 3.941302 2.821195 3.182950 4.369438 2.768903 13 C 2.992823 2.841818 3.167334 3.487316 3.489621 14 H 4.077256 2.800094 3.334035 4.689284 2.345778 15 H 4.866776 3.864154 4.256180 5.375909 3.748999 16 C 4.369459 3.182985 2.821212 3.941301 3.442794 17 C 3.487268 3.167308 2.841819 2.992825 3.993338 18 H 3.138553 3.455537 3.924430 3.939448 4.119536 19 H 4.689369 3.334134 2.800158 4.077289 3.437327 20 H 5.375904 4.256201 3.864175 4.866770 4.493328 21 C 3.808165 2.993234 2.269839 2.874930 3.692111 22 H 3.939374 3.924391 3.455532 3.138545 4.861963 23 H 4.488193 3.725358 2.659940 2.999919 4.466729 6 7 8 9 10 6 H 0.000000 7 O 2.824023 0.000000 8 O 4.474420 4.484434 0.000000 9 O 3.312936 2.275159 2.275159 0.000000 10 H 4.466718 5.617987 3.110272 4.050642 0.000000 11 C 3.692083 4.863734 3.377324 3.648845 1.087486 12 C 3.442717 5.317370 4.613693 4.635644 2.225934 13 C 3.993339 4.360540 3.566629 3.272335 2.140961 14 H 3.437183 5.694881 4.679096 4.958718 2.511900 15 H 4.493255 6.287278 5.411809 5.575966 2.588091 16 C 2.768883 4.613685 5.317391 4.635648 3.544148 17 C 3.489606 3.566651 4.360479 3.272304 3.381291 18 H 4.861981 4.772161 3.411748 3.366901 2.463988 19 H 2.345803 4.679106 5.694972 4.958770 4.216583 20 H 3.749004 5.411804 6.287265 5.575947 4.224411 21 C 2.508899 3.377319 4.863707 3.648818 3.809848 22 H 4.119526 3.411770 4.772068 3.366841 4.264777 23 H 2.615638 3.110219 5.617933 4.050574 4.880849 11 12 13 14 15 11 C 0.000000 12 C 1.515003 0.000000 13 C 1.391160 2.512530 0.000000 14 H 2.158202 1.094867 3.393141 0.000000 15 H 2.115015 1.097852 2.964360 1.747600 0.000000 16 C 2.559691 1.558370 2.915421 2.204729 2.182771 17 C 2.401786 2.915424 1.403326 3.848517 3.463035 18 H 2.152246 3.484230 1.086648 4.296492 3.817269 19 H 3.328210 2.204727 3.848541 2.349951 2.901918 20 H 3.272896 2.182770 3.462978 2.901953 2.283930 21 C 2.731553 2.559685 2.401786 3.328175 3.272927 22 H 3.378379 4.001079 2.159785 4.928859 4.499083 23 H 3.809843 3.544141 3.381287 4.216540 4.224449 16 17 18 19 20 16 C 0.000000 17 C 2.512522 0.000000 18 H 4.001074 2.159786 0.000000 19 H 1.094866 3.393147 4.928887 0.000000 20 H 1.097852 2.964322 4.499016 1.747602 0.000000 21 C 1.515002 1.391153 3.378381 2.158209 2.115009 22 H 3.484222 1.086648 2.482581 4.296493 3.817233 23 H 2.225939 2.140951 4.264773 2.511899 2.588121 21 22 23 21 C 0.000000 22 H 2.152239 0.000000 23 H 1.087484 2.463974 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509537 1.141647 -0.206276 2 6 0 -0.382733 0.696906 -1.055757 3 6 0 -0.382734 -0.696916 -1.055754 4 6 0 -1.509540 -1.141649 -0.206280 5 1 0 -0.005528 1.342990 -1.836974 6 1 0 -0.005494 -1.343019 -1.836941 7 8 0 -1.937495 -2.242216 0.016143 8 8 0 -1.937482 2.242218 0.016145 9 8 0 -2.070714 0.000001 0.378167 10 1 0 1.158942 2.440432 0.232155 11 6 0 1.311932 1.365781 0.298069 12 6 0 2.397088 0.779158 -0.581446 13 6 0 0.936359 0.701693 1.461365 14 1 0 2.322141 1.174913 -1.599530 15 1 0 3.357218 1.141956 -0.191825 16 6 0 2.397094 -0.779212 -0.581390 17 6 0 0.936332 -0.701633 1.461383 18 1 0 0.431510 1.241341 2.258052 19 1 0 2.322203 -1.175038 -1.599450 20 1 0 3.357208 -1.141973 -0.191692 21 6 0 1.311907 -1.365772 0.298126 22 1 0 0.431456 -1.241239 2.258082 23 1 0 1.158870 -2.440417 0.232246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238884 0.8471063 0.6464095 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2480560506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=274985742. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396915 A.U. after 11 cycles Convg = 0.7590D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010756 -0.000073215 0.000175976 2 6 0.000171322 0.000078017 0.000012501 3 6 -0.000149952 0.000076335 -0.000085037 4 6 -0.000105450 -0.000074708 0.000137836 5 1 -0.000000206 0.000001529 -0.000048047 6 1 0.000025812 0.000002876 -0.000041520 7 8 0.000215113 0.000009163 -0.000059226 8 8 -0.000145033 0.000008823 -0.000169660 9 8 0.000001630 0.000000855 -0.000004233 10 1 -0.000001190 -0.000002304 -0.000001224 11 6 0.000031985 -0.000173081 -0.000038540 12 6 0.000163982 -0.000006398 -0.000041150 13 6 -0.000032712 0.000108592 0.000065247 14 1 -0.000083003 0.000133151 0.000058411 15 1 -0.000051622 -0.000079588 0.000029726 16 6 -0.000114103 -0.000007575 -0.000126841 17 6 -0.000010106 0.000103961 0.000069018 18 1 0.000001469 0.000005982 -0.000018546 19 1 0.000036868 0.000133707 0.000094524 20 1 0.000026215 -0.000079158 0.000053736 21 6 -0.000003720 -0.000170062 -0.000047539 22 1 0.000008996 0.000005797 -0.000016306 23 1 0.000002951 -0.000002699 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215113 RMS 0.000083295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218993 RMS 0.000025974 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01303 0.00013 0.00095 0.00260 0.00305 Eigenvalues --- 0.00385 0.00572 0.00591 0.00636 0.00930 Eigenvalues --- 0.00966 0.01107 0.01151 0.01225 0.01269 Eigenvalues --- 0.01473 0.01566 0.01813 0.01904 0.02055 Eigenvalues --- 0.02082 0.02267 0.02475 0.02536 0.02592 Eigenvalues --- 0.03228 0.03290 0.04059 0.04482 0.04681 Eigenvalues --- 0.04988 0.05311 0.06909 0.07143 0.08949 Eigenvalues --- 0.09485 0.09519 0.10742 0.12449 0.15071 Eigenvalues --- 0.16985 0.19004 0.21365 0.22526 0.22907 Eigenvalues --- 0.23791 0.24139 0.24383 0.25317 0.25689 Eigenvalues --- 0.26296 0.27576 0.27756 0.28368 0.29072 Eigenvalues --- 0.30355 0.30862 0.32432 0.33399 0.33642 Eigenvalues --- 0.43265 0.80576 0.81747 Eigenvectors required to have negative eigenvalues: R7 R16 R6 R17 R23 1 -0.33821 -0.33721 -0.23781 -0.23663 -0.17394 R20 R8 R13 R14 R9 1 -0.17227 -0.15049 -0.14993 -0.13221 -0.13203 RFO step: Lambda0=5.815635792D-07 Lambda=-1.20632106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055238 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79596 -0.00002 0.00000 -0.00012 -0.00012 2.79584 R2 2.27071 0.00022 0.00000 0.00025 0.00025 2.27096 R3 2.64552 0.00002 0.00000 0.00018 0.00018 2.64570 R4 2.63394 -0.00003 0.00000 0.00025 0.00025 2.63420 R5 2.04406 -0.00003 0.00000 0.00000 0.00000 2.04406 R6 5.02659 0.00001 0.00000 -0.00160 -0.00160 5.02499 R7 4.28936 0.00002 0.00000 -0.00222 -0.00222 4.28714 R8 5.33129 0.00001 0.00000 -0.00046 -0.00046 5.33083 R9 5.37026 -0.00004 0.00000 -0.00237 -0.00237 5.36789 R10 5.29141 0.00002 0.00000 0.00100 0.00100 5.29241 R11 2.79595 -0.00002 0.00000 -0.00008 -0.00008 2.79588 R12 2.04406 -0.00003 0.00000 0.00001 0.00001 2.04407 R13 5.33132 0.00001 0.00000 -0.00065 -0.00065 5.33067 R14 5.37026 -0.00004 0.00000 -0.00257 -0.00257 5.36769 R15 5.29153 0.00002 0.00000 0.00063 0.00063 5.29216 R16 4.28937 0.00002 0.00000 -0.00259 -0.00259 4.28678 R17 5.02656 0.00001 0.00000 -0.00189 -0.00189 5.02467 R18 2.27071 0.00022 0.00000 0.00025 0.00025 2.27096 R19 2.64552 0.00002 0.00000 0.00014 0.00014 2.64566 R20 4.74115 0.00002 0.00000 0.00049 0.00048 4.74164 R21 5.23247 0.00002 0.00000 0.00238 0.00238 5.23485 R22 5.23243 0.00002 0.00000 0.00245 0.00245 5.23488 R23 4.74113 0.00002 0.00000 0.00027 0.00027 4.74140 R24 2.05505 0.00000 0.00000 0.00002 0.00002 2.05507 R25 2.86294 0.00000 0.00000 0.00012 0.00012 2.86306 R26 2.62891 -0.00008 0.00000 0.00016 0.00016 2.62907 R27 2.06900 0.00012 0.00000 0.00055 0.00055 2.06955 R28 2.07464 0.00010 0.00000 0.00035 0.00035 2.07499 R29 2.94489 -0.00006 0.00000 -0.00027 -0.00027 2.94463 R30 2.65190 -0.00001 0.00000 -0.00045 -0.00045 2.65145 R31 2.05347 0.00002 0.00000 0.00004 0.00004 2.05351 R32 2.06900 0.00012 0.00000 0.00056 0.00056 2.06956 R33 2.07464 0.00010 0.00000 0.00035 0.00035 2.07499 R34 2.86294 0.00000 0.00000 0.00014 0.00014 2.86308 R35 2.62890 -0.00007 0.00000 0.00020 0.00020 2.62910 R36 2.05347 0.00002 0.00000 0.00004 0.00004 2.05351 R37 2.05505 0.00000 0.00000 0.00003 0.00003 2.05508 A1 2.28210 0.00005 0.00000 0.00035 0.00035 2.28246 A2 1.87533 -0.00003 0.00000 -0.00020 -0.00020 1.87513 A3 2.12572 -0.00002 0.00000 -0.00016 -0.00016 2.12557 A4 1.87611 0.00002 0.00000 0.00008 0.00008 1.87618 A5 2.09521 -0.00002 0.00000 -0.00049 -0.00049 2.09471 A6 1.53717 -0.00002 0.00000 -0.00056 -0.00056 1.53661 A7 1.70881 -0.00002 0.00000 -0.00058 -0.00058 1.70823 A8 2.27198 -0.00002 0.00000 -0.00053 -0.00053 2.27144 A9 1.41462 -0.00001 0.00000 -0.00080 -0.00080 1.41381 A10 2.49123 -0.00002 0.00000 -0.00047 -0.00047 2.49077 A11 2.21093 0.00001 0.00000 -0.00006 -0.00006 2.21088 A12 2.28560 -0.00001 0.00000 0.00014 0.00014 2.28574 A13 1.86992 -0.00001 0.00000 0.00001 0.00001 1.86993 A14 1.59996 0.00000 0.00000 -0.00003 -0.00003 1.59993 A15 1.57248 0.00000 0.00000 -0.00013 -0.00013 1.57235 A16 1.74235 0.00001 0.00000 0.00009 0.00009 1.74244 A17 1.32437 0.00000 0.00000 0.00106 0.00106 1.32543 A18 2.06785 0.00000 0.00000 0.00161 0.00161 2.06947 A19 0.95319 -0.00001 0.00000 0.00123 0.00123 0.95442 A20 0.83443 0.00000 0.00000 0.00016 0.00016 0.83459 A21 0.79680 -0.00001 0.00000 0.00033 0.00033 0.79713 A22 0.95483 0.00000 0.00000 0.00008 0.00008 0.95491 A23 0.85570 0.00002 0.00000 0.00007 0.00007 0.85577 A24 0.91936 -0.00001 0.00000 0.00032 0.00032 0.91968 A25 1.29047 0.00001 0.00000 0.00039 0.00039 1.29086 A26 1.87610 0.00002 0.00000 0.00006 0.00006 1.87617 A27 2.21095 0.00001 0.00000 -0.00012 -0.00012 2.21083 A28 1.59997 0.00000 0.00000 -0.00007 -0.00007 1.59990 A29 1.57246 0.00000 0.00000 0.00000 0.00000 1.57246 A30 1.74238 0.00001 0.00000 -0.00006 -0.00006 1.74233 A31 1.86991 -0.00001 0.00000 0.00008 0.00008 1.86999 A32 2.28560 -0.00001 0.00000 0.00024 0.00024 2.28583 A33 2.09521 -0.00002 0.00000 -0.00052 -0.00052 2.09470 A34 2.27196 -0.00002 0.00000 -0.00042 -0.00042 2.27154 A35 1.41462 -0.00001 0.00000 -0.00080 -0.00080 1.41382 A36 2.49119 -0.00002 0.00000 -0.00024 -0.00024 2.49095 A37 1.70880 -0.00002 0.00000 -0.00049 -0.00049 1.70831 A38 1.53714 -0.00002 0.00000 -0.00042 -0.00042 1.53672 A39 2.06783 0.00000 0.00000 0.00169 0.00169 2.06952 A40 0.95315 -0.00001 0.00000 0.00136 0.00136 0.95452 A41 1.32437 0.00000 0.00000 0.00104 0.00104 1.32541 A42 0.91935 -0.00001 0.00000 0.00036 0.00036 0.91972 A43 0.83443 0.00000 0.00000 0.00020 0.00020 0.83463 A44 1.29046 0.00001 0.00000 0.00047 0.00047 1.29093 A45 0.79680 -0.00001 0.00000 0.00037 0.00037 0.79717 A46 0.85568 0.00002 0.00000 0.00014 0.00014 0.85582 A47 0.95482 0.00000 0.00000 0.00016 0.00016 0.95498 A48 2.28210 0.00005 0.00000 0.00033 0.00033 2.28243 A49 1.87533 -0.00003 0.00000 -0.00019 -0.00019 1.87514 A50 2.12572 -0.00002 0.00000 -0.00014 -0.00014 2.12558 A51 1.90716 0.00002 0.00000 0.00020 0.00020 1.90736 A52 1.45405 -0.00001 0.00000 0.00011 0.00011 1.45417 A53 2.17183 -0.00002 0.00000 -0.00032 -0.00032 2.17151 A54 2.03557 -0.00001 0.00000 -0.00009 -0.00009 2.03548 A55 2.07651 0.00001 0.00000 -0.00016 -0.00016 2.07635 A56 2.08746 0.00001 0.00000 0.00001 0.00001 2.08747 A57 2.76802 0.00000 0.00000 -0.00055 -0.00055 2.76747 A58 1.54165 0.00000 0.00000 -0.00004 -0.00004 1.54161 A59 0.98286 0.00000 0.00000 0.00063 0.00063 0.98350 A60 2.59153 0.00000 0.00000 0.00019 0.00019 2.59172 A61 1.77588 0.00000 0.00000 -0.00019 -0.00019 1.77569 A62 1.92925 0.00000 0.00000 -0.00004 -0.00004 1.92921 A63 1.86757 -0.00001 0.00000 -0.00012 -0.00012 1.86745 A64 1.96838 0.00000 0.00000 -0.00012 -0.00012 1.96826 A65 1.84463 0.00000 0.00000 0.00001 0.00001 1.84464 A66 1.94067 0.00000 0.00000 0.00014 0.00014 1.94081 A67 1.90757 0.00000 0.00000 0.00013 0.00013 1.90771 A68 1.56911 0.00000 0.00000 0.00005 0.00005 1.56917 A69 2.02037 -0.00001 0.00000 -0.00029 -0.00029 2.02007 A70 2.06847 0.00000 0.00000 -0.00010 -0.00010 2.06837 A71 2.09605 -0.00001 0.00000 -0.00002 -0.00002 2.09603 A72 2.09047 0.00000 0.00000 0.00006 0.00006 2.09053 A73 1.54161 0.00000 0.00000 0.00013 0.00013 1.54174 A74 2.76803 0.00000 0.00000 -0.00067 -0.00067 2.76736 A75 1.77583 0.00000 0.00000 0.00004 0.00004 1.77588 A76 0.98290 0.00000 0.00000 0.00056 0.00056 0.98346 A77 2.59159 0.00000 0.00000 -0.00005 -0.00005 2.59154 A78 1.94067 0.00000 0.00000 0.00015 0.00015 1.94081 A79 1.90757 0.00000 0.00000 0.00014 0.00014 1.90771 A80 1.96837 0.00000 0.00000 -0.00012 -0.00012 1.96826 A81 1.84463 0.00000 0.00000 0.00000 0.00000 1.84463 A82 1.92927 0.00000 0.00000 -0.00007 -0.00007 1.92920 A83 1.86756 -0.00001 0.00000 -0.00010 -0.00010 1.86746 A84 1.56913 0.00000 0.00000 0.00008 0.00008 1.56921 A85 2.02036 -0.00001 0.00000 -0.00032 -0.00032 2.02004 A86 2.06847 0.00000 0.00000 -0.00012 -0.00012 2.06835 A87 2.09047 0.00000 0.00000 0.00006 0.00006 2.09053 A88 2.09605 -0.00001 0.00000 -0.00001 -0.00001 2.09604 A89 2.17183 -0.00002 0.00000 -0.00026 -0.00026 2.17157 A90 1.45405 -0.00001 0.00000 0.00006 0.00006 1.45410 A91 2.08746 0.00001 0.00000 0.00000 0.00000 2.08746 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2.15384 0.00000 0.00000 0.00008 0.00008 2.15392 D110 -1.87974 -0.00002 0.00000 -0.00004 -0.00004 -1.87977 D111 0.27412 -0.00002 0.00000 -0.00002 -0.00002 0.27410 D112 2.31914 0.00001 0.00000 0.00077 0.00077 2.31991 D113 -1.81018 0.00001 0.00000 0.00079 0.00079 -1.80940 D114 1.60620 0.00000 0.00000 -0.00002 -0.00002 1.60617 D115 -2.52313 0.00000 0.00000 -0.00001 -0.00001 -2.52314 D116 1.74892 0.00001 0.00000 -0.00002 -0.00002 1.74890 D117 -2.38040 0.00001 0.00000 0.00000 0.00000 -2.38041 D118 2.72617 0.00000 0.00000 -0.00013 -0.00013 2.72604 D119 -1.40315 0.00000 0.00000 -0.00012 -0.00012 -1.40327 D120 0.15969 0.00000 0.00000 0.00028 0.00028 0.15996 D121 -2.98959 0.00000 0.00000 0.00032 0.00032 -2.98928 D122 2.01518 0.00000 0.00000 -0.00021 -0.00021 2.01497 D123 0.97149 0.00000 0.00000 -0.00040 -0.00040 0.97109 D124 -0.80462 0.00001 0.00000 -0.00011 -0.00011 -0.80473 D125 1.19582 0.00000 0.00000 -0.00018 -0.00018 1.19563 D126 -2.98927 0.00000 0.00000 -0.00017 -0.00017 -2.98944 D127 2.76895 -0.00001 0.00000 0.00052 0.00052 2.76947 D128 -1.51380 -0.00001 0.00000 0.00044 0.00045 -1.51335 D129 0.58430 -0.00002 0.00000 0.00046 0.00046 0.58476 D130 1.17555 0.00002 0.00000 0.00044 0.00044 1.17599 D131 -1.71267 0.00001 0.00000 0.00069 0.00069 -1.71198 D132 2.96636 0.00000 0.00000 0.00024 0.00024 2.96660 D133 0.07814 0.00000 0.00000 0.00049 0.00049 0.07863 D134 -0.61729 0.00002 0.00000 -0.00039 -0.00039 -0.61768 D135 2.77767 0.00001 0.00000 -0.00014 -0.00014 2.77754 D136 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D137 0.31256 -0.00001 0.00000 -0.00005 -0.00005 0.31250 D138 1.32836 0.00000 0.00000 0.00056 0.00056 1.32893 D139 -2.92503 0.00000 0.00000 0.00073 0.00073 -2.92430 D140 -0.85008 -0.00001 0.00000 0.00063 0.00063 -0.84946 D141 -0.31252 0.00001 0.00000 -0.00013 -0.00013 -0.31264 D142 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D143 1.01583 0.00000 0.00000 0.00051 0.00051 1.01634 D144 3.04562 0.00001 0.00000 0.00068 0.00068 3.04630 D145 -1.16261 0.00000 0.00000 0.00057 0.00057 -1.16204 D146 0.85014 0.00001 0.00000 -0.00079 -0.00079 0.84935 D147 1.16268 0.00000 0.00000 -0.00077 -0.00077 1.16191 D148 2.17849 0.00000 0.00000 -0.00015 -0.00015 2.17834 D149 -2.07491 0.00001 0.00000 0.00002 0.00002 -2.07489 D150 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D151 -1.32830 0.00000 0.00000 -0.00074 -0.00074 -1.32904 D152 -1.01576 0.00000 0.00000 -0.00072 -0.00072 -1.01648 D153 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D154 2.02984 0.00001 0.00000 0.00006 0.00006 2.02990 D155 -2.17840 0.00000 0.00000 -0.00004 -0.00004 -2.17844 D156 2.92510 0.00000 0.00000 -0.00092 -0.00092 2.92418 D157 -3.04554 -0.00001 0.00000 -0.00090 -0.00090 -3.04644 D158 -2.02974 -0.00001 0.00000 -0.00028 -0.00028 -2.03002 D159 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D160 2.07500 -0.00001 0.00000 -0.00022 -0.00022 2.07478 D161 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D162 0.79501 0.00002 0.00000 -0.00006 -0.00006 0.79495 D163 -2.09406 0.00001 0.00000 0.00028 0.00028 -2.09378 D164 -0.79497 -0.00002 0.00000 -0.00007 -0.00007 -0.79504 D165 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D166 -2.88904 -0.00001 0.00000 0.00024 0.00024 -2.88880 D167 2.09408 -0.00001 0.00000 -0.00033 -0.00033 2.09375 D168 2.88907 0.00001 0.00000 -0.00035 -0.00035 2.88872 D169 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D170 -0.58435 0.00002 0.00000 -0.00036 -0.00036 -0.58471 D171 2.98920 0.00000 0.00000 0.00040 0.00040 2.98960 D172 -2.76901 0.00001 0.00000 -0.00041 -0.00041 -2.76942 D173 0.80455 -0.00001 0.00000 0.00034 0.00034 0.80489 D174 1.51374 0.00001 0.00000 -0.00032 -0.00032 1.51341 D175 -1.19590 0.00000 0.00000 0.00043 0.00043 -1.19546 D176 -1.17556 -0.00001 0.00000 -0.00053 -0.00053 -1.17609 D177 0.61728 -0.00002 0.00000 0.00048 0.00048 0.61775 D178 -2.96636 0.00000 0.00000 -0.00029 -0.00029 -2.96665 D179 1.71268 -0.00001 0.00000 -0.00086 -0.00086 1.71183 D180 -2.77767 -0.00001 0.00000 0.00015 0.00015 -2.77752 D181 -0.07812 0.00000 0.00000 -0.00061 -0.00061 -0.07873 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003521 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-3.123671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002086 0.028182 -0.014678 2 6 0 0.015181 0.077268 1.463946 3 6 0 1.348232 0.077498 1.871491 4 6 0 2.185913 0.028584 0.652941 5 1 0 -0.823949 0.501358 1.998753 6 1 0 1.744695 0.501945 2.784005 7 8 0 3.378249 0.092382 0.517136 8 8 0 -0.910493 0.091591 -0.794010 9 8 0 1.326419 -0.128399 -0.440993 10 1 0 -1.804182 -1.861978 1.453497 11 6 0 -0.801962 -2.003374 1.851249 12 6 0 -0.648692 -1.907449 3.355489 13 6 0 0.118589 -2.739535 1.112186 14 1 0 -1.180903 -1.031281 3.740781 15 1 0 -1.159764 -2.778545 3.786403 16 6 0 0.841433 -1.907005 3.811127 17 6 0 1.460347 -2.739208 1.522473 18 1 0 -0.142717 -3.101337 0.121394 19 1 0 1.066701 -1.030578 4.427983 20 1 0 1.024583 -2.777858 4.454366 21 6 0 1.809802 -2.002661 2.649849 22 1 0 2.231249 -3.100768 0.847317 23 1 0 2.863021 -1.860806 2.880633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479496 0.000000 3 C 2.317795 1.393957 0.000000 4 C 2.283598 2.317795 1.479515 0.000000 5 H 2.227136 1.081670 2.216805 3.330765 0.000000 6 H 3.330731 2.216783 1.081675 2.227145 2.685992 7 O 3.418396 3.493838 2.440382 1.201739 4.474474 8 O 1.201740 2.440377 3.493842 3.418387 2.823991 9 O 1.400043 2.321731 2.321734 1.400024 3.312557 10 H 2.998474 2.659110 3.724782 4.487313 2.616012 11 C 2.873220 2.268655 2.992285 3.806861 2.509167 12 C 3.940584 2.820951 3.182761 4.368864 2.770162 13 C 2.990594 2.840564 3.166108 3.485286 3.489665 14 H 4.077425 2.800621 3.334691 4.689725 2.347565 15 H 4.865781 3.863932 4.256044 5.375138 3.750497 16 C 4.368780 3.182655 2.820867 3.940593 3.443604 17 C 3.485370 3.166144 2.840460 2.990519 3.993259 18 H 3.135821 3.454115 3.923106 3.937191 4.119219 19 H 4.689522 3.334447 2.800490 4.077426 3.438392 20 H 5.375102 4.255967 3.863813 4.865762 4.494481 21 C 3.806819 2.992179 2.268469 2.873162 3.691975 22 H 3.937326 3.923150 3.453987 3.135711 4.861620 23 H 4.487321 3.724691 2.658942 2.998480 4.466685 6 7 8 9 10 6 H 0.000000 7 O 2.823992 0.000000 8 O 4.474439 4.484687 0.000000 9 O 3.312537 2.275250 2.275256 0.000000 10 H 4.466868 5.617284 3.109083 4.049080 0.000000 11 C 3.692170 4.862737 3.376100 3.646903 1.087495 12 C 3.443846 5.317125 4.613355 4.634582 2.225939 13 C 3.993293 4.358810 3.564809 3.269441 2.140945 14 H 3.438797 5.695645 4.679561 4.958739 2.512012 15 H 4.494696 6.286803 5.411100 5.574518 2.588015 16 C 2.770181 4.613389 5.317040 4.634563 3.543970 17 C 3.489611 3.564681 4.358944 3.269473 3.381041 18 H 4.861632 4.770080 3.409140 3.363480 2.463934 19 H 2.347544 4.679638 5.695417 4.958660 4.216725 20 H 3.750437 5.411081 6.286788 5.574520 4.224449 21 C 2.509041 3.376048 4.862722 3.646892 3.809453 22 H 4.119106 3.408935 4.770289 3.363546 4.264593 23 H 2.615832 3.109103 5.617318 4.049145 4.880523 11 12 13 14 15 11 C 0.000000 12 C 1.515069 0.000000 13 C 1.391244 2.512667 0.000000 14 H 2.158447 1.095157 3.393570 0.000000 15 H 2.115121 1.098039 2.964312 1.747987 0.000000 16 C 2.559523 1.558229 2.915457 2.204922 2.182883 17 C 2.401580 2.915445 1.403086 3.848910 3.462934 18 H 2.152330 3.484358 1.086670 4.296850 3.817181 19 H 3.328332 2.204930 3.848891 2.350313 2.902440 20 H 3.272967 2.182886 3.463013 2.902396 2.284195 21 C 2.731130 2.559528 2.401581 3.328367 3.272930 22 H 3.378242 4.001124 2.159625 4.929269 4.499002 23 H 3.809469 3.543979 3.381047 4.216786 4.224389 16 17 18 19 20 16 C 0.000000 17 C 2.512679 0.000000 18 H 4.001139 2.159624 0.000000 19 H 1.095163 3.393577 4.929244 0.000000 20 H 1.098037 2.964352 4.499097 1.747987 0.000000 21 C 1.515076 1.391258 3.378240 2.158450 2.115131 22 H 3.484369 1.086669 2.482475 4.296863 3.817213 23 H 2.225932 2.140954 4.264596 2.512038 2.587948 21 22 23 21 C 0.000000 22 H 2.152343 0.000000 23 H 1.087499 2.463943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508645 1.141830 -0.206619 2 6 0 -0.381922 0.696977 -1.056036 3 6 0 -0.381929 -0.696981 -1.056006 4 6 0 -1.508693 -1.141768 -0.206577 5 1 0 -0.005611 1.342995 -1.837739 6 1 0 -0.005741 -1.342997 -1.837777 7 8 0 -1.937042 -2.242305 0.015935 8 8 0 -1.936972 2.242381 0.015871 9 8 0 -2.069636 0.000042 0.377957 10 1 0 1.158252 2.440240 0.232284 11 6 0 1.311034 1.365545 0.298111 12 6 0 2.397391 0.779144 -0.580181 13 6 0 0.934361 0.701441 1.461143 14 1 0 2.323704 1.175290 -1.598516 15 1 0 3.357105 1.142049 -0.189106 16 6 0 2.397332 -0.779084 -0.580340 17 6 0 0.934361 -0.701646 1.461050 18 1 0 0.428567 1.241082 2.257266 19 1 0 2.323555 -1.175023 -1.598757 20 1 0 3.357038 -1.142146 -0.189398 21 6 0 1.310966 -1.365585 0.297886 22 1 0 0.428578 -1.241393 2.257107 23 1 0 1.158223 -2.440283 0.231940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240104 0.8476308 0.6466682 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3462291519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=274985742. SCF Done: E(RB3LYP) = -612.683396837 A.U. after 8 cycles Convg = 0.7571D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006104 -0.000018744 -0.000015648 2 6 0.000003116 0.000009266 -0.000012987 3 6 0.000003791 0.000014798 -0.000011072 4 6 0.000012472 -0.000017727 -0.000006301 5 1 0.000003504 -0.000006752 -0.000005341 6 1 0.000000880 -0.000009892 -0.000007338 7 8 -0.000011556 -0.000010388 0.000003905 8 8 0.000007620 -0.000010281 0.000010290 9 8 0.000002938 -0.000004026 -0.000012487 10 1 0.000002888 0.000003223 0.000003579 11 6 -0.000006069 -0.000019215 -0.000005118 12 6 -0.000016432 0.000021438 0.000020539 13 6 -0.000016793 0.000024052 0.000011377 14 1 0.000011749 -0.000014683 -0.000009609 15 1 0.000003624 0.000018443 -0.000002914 16 6 0.000004400 0.000024378 0.000026495 17 6 0.000007536 0.000028843 0.000022638 18 1 -0.000002825 -0.000006255 0.000005820 19 1 -0.000005891 -0.000017474 -0.000016421 20 1 -0.000001562 0.000017607 -0.000004720 21 6 0.000010194 -0.000023482 -0.000001032 22 1 -0.000000622 -0.000006316 0.000006573 23 1 -0.000006858 0.000003190 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028843 RMS 0.000012430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021522 RMS 0.000003429 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01210 0.00014 0.00095 0.00249 0.00260 Eigenvalues --- 0.00399 0.00565 0.00591 0.00636 0.00933 Eigenvalues --- 0.00966 0.01110 0.01151 0.01218 0.01269 Eigenvalues --- 0.01473 0.01566 0.01813 0.01896 0.02041 Eigenvalues --- 0.02055 0.02267 0.02447 0.02536 0.02587 Eigenvalues --- 0.03227 0.03290 0.04059 0.04482 0.04681 Eigenvalues --- 0.04986 0.05311 0.06909 0.07143 0.08949 Eigenvalues --- 0.09485 0.09520 0.10751 0.12449 0.15071 Eigenvalues --- 0.16993 0.19004 0.21383 0.22539 0.22906 Eigenvalues --- 0.23792 0.24138 0.24383 0.25315 0.25689 Eigenvalues --- 0.26298 0.27576 0.27758 0.28378 0.29072 Eigenvalues --- 0.30355 0.30862 0.32431 0.33399 0.33642 Eigenvalues --- 0.43266 0.80576 0.81759 Eigenvectors required to have negative eigenvalues: R7 R16 R6 R17 R23 1 -0.34231 -0.33834 -0.24105 -0.23787 -0.18381 R20 R8 R13 R9 R14 1 -0.18301 -0.15265 -0.15081 -0.14021 -0.13949 RFO step: Lambda0=7.757159629D-09 Lambda=-4.82336749D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015095 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79584 0.00000 0.00000 0.00004 0.00004 2.79588 R2 2.27096 -0.00001 0.00000 -0.00002 -0.00002 2.27094 R3 2.64570 0.00000 0.00000 -0.00003 -0.00003 2.64567 R4 2.63420 0.00000 0.00000 0.00003 0.00003 2.63423 R5 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R6 5.02499 0.00000 0.00000 -0.00075 -0.00075 5.02424 R7 4.28714 0.00000 0.00000 -0.00077 -0.00077 4.28636 R8 5.33083 0.00000 0.00000 -0.00013 -0.00013 5.33069 R9 5.36789 -0.00001 0.00000 -0.00079 -0.00079 5.36710 R10 5.29241 0.00000 0.00000 0.00016 0.00016 5.29257 R11 2.79588 0.00000 0.00000 -0.00005 -0.00005 2.79583 R12 2.04407 0.00000 0.00000 -0.00003 -0.00003 2.04404 R13 5.33067 0.00000 0.00000 0.00023 0.00023 5.33090 R14 5.36769 -0.00001 0.00000 -0.00034 -0.00034 5.36735 R15 5.29216 0.00000 0.00000 0.00062 0.00062 5.29278 R16 4.28678 0.00000 0.00000 0.00008 0.00008 4.28686 R17 5.02467 0.00000 0.00000 -0.00001 -0.00001 5.02466 R18 2.27096 -0.00001 0.00000 -0.00002 -0.00002 2.27094 R19 2.64566 0.00001 0.00000 0.00006 0.00006 2.64572 R20 4.74164 0.00000 0.00000 -0.00053 -0.00053 4.74111 R21 5.23485 0.00000 0.00000 0.00025 0.00025 5.23510 R22 5.23488 0.00000 0.00000 0.00014 0.00014 5.23502 R23 4.74140 0.00000 0.00000 -0.00001 -0.00001 4.74139 R24 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R25 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R26 2.62907 -0.00001 0.00000 0.00002 0.00002 2.62909 R27 2.06955 -0.00002 0.00000 -0.00011 -0.00011 2.06944 R28 2.07499 -0.00001 0.00000 -0.00006 -0.00006 2.07494 R29 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R30 2.65145 0.00001 0.00000 -0.00002 -0.00002 2.65143 R31 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R32 2.06956 -0.00002 0.00000 -0.00014 -0.00014 2.06941 R33 2.07499 -0.00001 0.00000 -0.00005 -0.00005 2.07494 R34 2.86308 0.00000 0.00000 -0.00002 -0.00002 2.86306 R35 2.62910 -0.00001 0.00000 -0.00004 -0.00004 2.62905 R36 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R37 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05505 A1 2.28246 -0.00001 0.00000 -0.00007 -0.00007 2.28239 A2 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A3 2.12557 0.00001 0.00000 0.00004 0.00004 2.12561 A4 1.87618 0.00000 0.00000 -0.00002 -0.00002 1.87616 A5 2.09471 0.00000 0.00000 -0.00001 -0.00001 2.09471 A6 1.53661 0.00000 0.00000 0.00002 0.00002 1.53663 A7 1.70823 0.00000 0.00000 -0.00003 -0.00003 1.70820 A8 2.27144 0.00000 0.00000 -0.00003 -0.00003 2.27141 A9 1.41381 0.00000 0.00000 -0.00016 -0.00016 1.41365 A10 2.49077 0.00000 0.00000 0.00008 0.00008 2.49085 A11 2.21088 0.00000 0.00000 -0.00005 -0.00005 2.21082 A12 2.28574 0.00000 0.00000 0.00017 0.00017 2.28591 A13 1.86993 0.00000 0.00000 0.00010 0.00010 1.87003 A14 1.59993 0.00000 0.00000 -0.00001 -0.00001 1.59992 A15 1.57235 0.00000 0.00000 0.00012 0.00012 1.57247 A16 1.74244 0.00000 0.00000 -0.00012 -0.00012 1.74232 A17 1.32543 0.00000 0.00000 -0.00001 -0.00001 1.32542 A18 2.06947 0.00000 0.00000 0.00018 0.00018 2.06964 A19 0.95442 0.00000 0.00000 0.00023 0.00023 0.95465 A20 0.83459 0.00000 0.00000 0.00006 0.00006 0.83466 A21 0.79713 0.00000 0.00000 0.00013 0.00013 0.79726 A22 0.95491 0.00000 0.00000 0.00005 0.00005 0.95496 A23 0.85577 0.00000 0.00000 0.00000 0.00000 0.85577 A24 0.91968 0.00000 0.00000 0.00008 0.00008 0.91976 A25 1.29086 0.00000 0.00000 0.00007 0.00007 1.29094 A26 1.87617 0.00000 0.00000 0.00002 0.00002 1.87619 A27 2.21083 0.00000 0.00000 0.00007 0.00007 2.21090 A28 1.59990 0.00000 0.00000 0.00001 0.00001 1.59991 A29 1.57246 0.00000 0.00000 -0.00012 -0.00012 1.57233 A30 1.74233 0.00000 0.00000 0.00008 0.00008 1.74240 A31 1.86999 0.00000 0.00000 -0.00006 -0.00006 1.86993 A32 2.28583 0.00000 0.00000 -0.00006 -0.00006 2.28577 A33 2.09470 0.00000 0.00000 0.00004 0.00004 2.09473 A34 2.27154 0.00000 0.00000 -0.00022 -0.00022 2.27131 A35 1.41382 0.00000 0.00000 -0.00018 -0.00018 1.41364 A36 2.49095 0.00000 0.00000 -0.00029 -0.00029 2.49066 A37 1.70831 0.00000 0.00000 -0.00019 -0.00019 1.70812 A38 1.53672 0.00000 0.00000 -0.00020 -0.00020 1.53652 A39 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 A40 0.95452 0.00000 0.00000 0.00000 0.00000 0.95451 A41 1.32541 0.00000 0.00000 0.00000 0.00000 1.32540 A42 0.91972 0.00000 0.00000 0.00000 0.00000 0.91971 A43 0.83463 0.00000 0.00000 -0.00002 -0.00002 0.83461 A44 1.29093 0.00000 0.00000 -0.00007 -0.00007 1.29086 A45 0.79717 0.00000 0.00000 0.00003 0.00003 0.79720 A46 0.85582 0.00000 0.00000 -0.00011 -0.00011 0.85571 A47 0.95498 0.00000 0.00000 -0.00009 -0.00009 0.95489 A48 2.28243 -0.00001 0.00000 -0.00002 -0.00002 2.28242 A49 1.87514 0.00000 0.00000 0.00002 0.00002 1.87516 A50 2.12558 0.00001 0.00000 0.00000 0.00000 2.12558 A51 1.90736 -0.00001 0.00000 -0.00001 -0.00001 1.90736 A52 1.45417 0.00000 0.00000 -0.00012 -0.00012 1.45404 A53 2.17151 0.00000 0.00000 -0.00002 -0.00002 2.17149 A54 2.03548 0.00000 0.00000 -0.00002 -0.00002 2.03545 A55 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A56 2.08747 0.00000 0.00000 -0.00004 -0.00004 2.08743 A57 2.76747 0.00000 0.00000 -0.00025 -0.00025 2.76722 A58 1.54161 0.00000 0.00000 0.00014 0.00014 1.54175 A59 0.98350 0.00000 0.00000 0.00017 0.00017 0.98367 A60 2.59172 0.00000 0.00000 -0.00012 -0.00012 2.59160 A61 1.77569 0.00000 0.00000 0.00018 0.00018 1.77587 A62 1.92921 0.00000 0.00000 0.00001 0.00001 1.92922 A63 1.86745 0.00000 0.00000 -0.00005 -0.00005 1.86740 A64 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A65 1.84464 0.00000 0.00000 0.00003 0.00003 1.84466 A66 1.94081 0.00000 0.00000 0.00002 0.00002 1.94083 A67 1.90771 0.00000 0.00000 -0.00001 -0.00001 1.90770 A68 1.56917 0.00000 0.00000 0.00006 0.00006 1.56922 A69 2.02007 0.00000 0.00000 -0.00008 -0.00008 2.02000 A70 2.06837 0.00000 0.00000 -0.00002 -0.00002 2.06835 A71 2.09603 0.00000 0.00000 0.00000 0.00000 2.09604 A72 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A73 1.54174 0.00000 0.00000 -0.00013 -0.00013 1.54161 A74 2.76736 0.00000 0.00000 0.00000 0.00000 2.76736 A75 1.77588 0.00000 0.00000 -0.00018 -0.00018 1.77569 A76 0.98346 0.00000 0.00000 0.00021 0.00021 0.98367 A77 2.59154 0.00000 0.00000 0.00023 0.00023 2.59177 A78 1.94081 0.00000 0.00000 0.00001 0.00001 1.94082 A79 1.90771 0.00000 0.00000 -0.00002 -0.00002 1.90769 A80 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A81 1.84463 0.00000 0.00000 0.00003 0.00003 1.84466 A82 1.92920 0.00000 0.00000 0.00003 0.00003 1.92923 A83 1.86746 0.00000 0.00000 -0.00006 -0.00006 1.86740 A84 1.56921 0.00000 0.00000 -0.00005 -0.00005 1.56917 A85 2.02004 0.00000 0.00000 0.00000 0.00000 2.02004 A86 2.06835 0.00000 0.00000 0.00003 0.00003 2.06838 A87 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A88 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A89 2.17157 0.00000 0.00000 -0.00019 -0.00019 2.17139 A90 1.45410 0.00000 0.00000 0.00000 0.00000 1.45410 A91 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A92 2.03545 0.00000 0.00000 0.00004 0.00004 2.03549 A93 2.07634 0.00000 0.00000 0.00003 0.00003 2.07637 D1 -3.05338 0.00000 0.00000 -0.00011 -0.00011 -3.05349 D2 -0.35029 0.00000 0.00000 -0.00030 -0.00030 -0.35058 D3 0.91533 0.00000 0.00000 -0.00030 -0.00030 0.91503 D4 1.29553 0.00000 0.00000 -0.00020 -0.00020 1.29532 D5 1.34819 0.00000 0.00000 -0.00005 -0.00005 1.34814 D6 1.70727 0.00000 0.00000 -0.00019 -0.00019 1.70709 D7 0.87012 0.00000 0.00000 0.00008 0.00008 0.87020 D8 0.09678 0.00000 0.00000 -0.00007 -0.00007 0.09671 D9 2.79987 0.00000 0.00000 -0.00026 -0.00026 2.79962 D10 -2.21770 0.00000 0.00000 -0.00026 -0.00026 -2.21796 D11 -1.83750 0.00000 0.00000 -0.00016 -0.00016 -1.83766 D12 -1.78483 0.00000 0.00000 -0.00001 -0.00001 -1.78484 D13 -1.42575 0.00000 0.00000 -0.00015 -0.00015 -1.42590 D14 -2.26291 0.00000 0.00000 0.00012 0.00012 -2.26279 D15 -0.15995 0.00000 0.00000 0.00018 0.00018 -0.15977 D16 2.98927 0.00000 0.00000 0.00022 0.00022 2.98949 D17 0.00002 0.00000 0.00000 -0.00006 -0.00006 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0.00027 -0.02176 D37 -0.00017 0.00000 0.00000 0.00034 0.00034 0.00017 D38 1.82096 0.00000 0.00000 -0.00006 -0.00006 1.82090 D39 -1.79697 0.00000 0.00000 0.00023 0.00023 -1.79674 D40 -0.50516 0.00000 0.00000 0.00018 0.00018 -0.50498 D41 0.41429 0.00000 0.00000 0.00017 0.00017 0.41446 D42 -0.87266 0.00000 0.00000 0.00027 0.00027 -0.87239 D43 -0.00009 0.00000 0.00000 0.00017 0.00017 0.00009 D44 0.02177 0.00000 0.00000 0.00025 0.00025 0.02202 D45 2.32606 0.00000 0.00000 -0.00010 -0.00010 2.32595 D46 -1.29187 0.00000 0.00000 0.00019 0.00019 -1.29169 D47 -0.00006 0.00000 0.00000 0.00013 0.00013 0.00007 D48 0.91939 0.00000 0.00000 0.00012 0.00012 0.91951 D49 -0.36756 0.00000 0.00000 0.00022 0.00022 -0.36734 D50 0.50501 0.00000 0.00000 0.00012 0.00012 0.50514 D51 0.52687 0.00000 0.00000 0.00020 0.00020 0.52707 D52 1.40665 0.00000 0.00000 -0.00019 -0.00019 1.40646 D53 -2.21129 0.00000 0.00000 0.00010 0.00010 -2.21119 D54 -0.91948 0.00000 0.00000 0.00005 0.00005 -0.91943 D55 -0.00002 0.00000 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1.87990 0.00000 0.00000 -0.00011 -0.00011 1.87978 D75 -0.27396 0.00000 0.00000 -0.00013 -0.00013 -0.27409 D76 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D77 -2.15381 0.00000 0.00000 -0.00009 -0.00009 -2.15390 D78 -2.31978 0.00000 0.00000 -0.00019 -0.00019 -2.31997 D79 1.80955 0.00000 0.00000 -0.00020 -0.00020 1.80935 D80 -2.72605 0.00000 0.00000 0.00004 0.00004 -2.72601 D81 1.40328 0.00000 0.00000 0.00003 0.00003 1.40331 D82 -1.60620 0.00000 0.00000 0.00003 0.00003 -1.60617 D83 2.52313 0.00000 0.00000 0.00001 0.00001 2.52315 D84 -1.74896 0.00000 0.00000 0.00008 0.00008 -1.74888 D85 2.38037 0.00000 0.00000 0.00007 0.00007 2.38043 D86 3.05337 0.00000 0.00000 0.00017 0.00017 3.05353 D87 -0.09681 0.00000 0.00000 0.00017 0.00017 -0.09664 D88 0.35045 0.00000 0.00000 -0.00011 -0.00011 0.35034 D89 -2.79972 0.00000 0.00000 -0.00011 -0.00011 -2.79983 D90 -1.34821 0.00000 0.00000 0.00006 0.00006 -1.34814 D91 1.78480 0.00000 0.00000 0.00006 0.00006 1.78487 D92 -1.70718 0.00000 0.00000 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-0.00013 -0.00013 -1.87990 D111 0.27410 0.00000 0.00000 -0.00016 -0.00016 0.27394 D112 2.31991 0.00000 0.00000 -0.00007 -0.00007 2.31984 D113 -1.80940 0.00000 0.00000 -0.00011 -0.00011 -1.80950 D114 1.60617 0.00000 0.00000 0.00003 0.00003 1.60620 D115 -2.52314 0.00000 0.00000 -0.00001 -0.00001 -2.52314 D116 1.74890 0.00000 0.00000 0.00004 0.00004 1.74895 D117 -2.38041 0.00000 0.00000 0.00001 0.00001 -2.38040 D118 2.72604 0.00000 0.00000 -0.00001 -0.00001 2.72603 D119 -1.40327 0.00000 0.00000 -0.00004 -0.00004 -1.40332 D120 0.15996 0.00000 0.00000 -0.00022 -0.00022 0.15975 D121 -2.98928 0.00000 0.00000 -0.00022 -0.00022 -2.98949 D122 2.01497 0.00000 0.00000 -0.00012 -0.00012 2.01485 D123 0.97109 0.00000 0.00000 -0.00003 -0.00003 0.97106 D124 -0.80473 0.00000 0.00000 -0.00008 -0.00008 -0.80481 D125 1.19563 0.00000 0.00000 -0.00007 -0.00007 1.19556 D126 -2.98944 0.00000 0.00000 -0.00011 -0.00011 -2.98955 D127 2.76947 0.00000 0.00000 0.00006 0.00006 2.76953 D128 -1.51335 0.00000 0.00000 0.00007 0.00007 -1.51329 D129 0.58476 0.00000 0.00000 0.00003 0.00003 0.58479 D130 1.17599 0.00000 0.00000 0.00019 0.00019 1.17618 D131 -1.71198 0.00000 0.00000 0.00023 0.00023 -1.71175 D132 2.96660 0.00000 0.00000 0.00001 0.00001 2.96661 D133 0.07863 0.00000 0.00000 0.00005 0.00005 0.07868 D134 -0.61768 0.00000 0.00000 -0.00014 -0.00014 -0.61782 D135 2.77754 0.00000 0.00000 -0.00010 -0.00010 2.77744 D136 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D137 0.31250 0.00000 0.00000 0.00013 0.00013 0.31263 D138 1.32893 0.00000 0.00000 0.00029 0.00029 1.32922 D139 -2.92430 0.00000 0.00000 0.00033 0.00033 -2.92397 D140 -0.84946 0.00000 0.00000 0.00024 0.00024 -0.84922 D141 -0.31264 0.00000 0.00000 0.00015 0.00015 -0.31250 D142 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00007 D143 1.01634 0.00000 0.00000 0.00032 0.00032 1.01666 D144 3.04630 0.00000 0.00000 0.00036 0.00036 3.04666 D145 -1.16204 0.00000 0.00000 0.00027 0.00027 -1.16177 D146 0.84935 0.00000 0.00000 -0.00007 -0.00007 0.84928 D147 1.16191 0.00000 0.00000 -0.00006 -0.00006 1.16185 D148 2.17834 0.00000 0.00000 0.00010 0.00010 2.17844 D149 -2.07489 0.00000 0.00000 0.00014 0.00014 -2.07475 D150 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D151 -1.32904 0.00000 0.00000 -0.00009 -0.00009 -1.32914 D152 -1.01648 0.00000 0.00000 -0.00008 -0.00008 -1.01657 D153 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D154 2.02990 0.00000 0.00000 0.00011 0.00011 2.03002 D155 -2.17844 0.00000 0.00000 0.00003 0.00003 -2.17841 D156 2.92418 0.00000 0.00000 -0.00014 -0.00014 2.92405 D157 -3.04644 0.00000 0.00000 -0.00013 -0.00013 -3.04657 D158 -2.03002 0.00000 0.00000 0.00004 0.00004 -2.02998 D159 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D160 2.07478 0.00000 0.00000 -0.00001 -0.00001 2.07477 D161 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D162 0.79495 0.00000 0.00000 0.00017 0.00017 0.79512 D163 -2.09378 0.00000 0.00000 0.00007 0.00007 -2.09371 D164 -0.79504 0.00000 0.00000 0.00003 0.00003 -0.79501 D165 -0.00006 0.00000 0.00000 0.00015 0.00015 0.00009 D166 -2.88880 0.00000 0.00000 0.00006 0.00006 -2.88874 D167 2.09375 0.00000 0.00000 -0.00001 -0.00001 2.09374 D168 2.88872 0.00000 0.00000 0.00012 0.00012 2.88884 D169 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D170 -0.58471 0.00000 0.00000 -0.00004 -0.00004 -0.58476 D171 2.98960 0.00000 0.00000 -0.00021 -0.00021 2.98938 D172 -2.76942 0.00000 0.00000 -0.00008 -0.00008 -2.76950 D173 0.80489 0.00000 0.00000 -0.00025 -0.00025 0.80464 D174 1.51341 0.00000 0.00000 -0.00010 -0.00010 1.51331 D175 -1.19546 0.00000 0.00000 -0.00027 -0.00027 -1.19574 D176 -1.17609 0.00000 0.00000 0.00001 0.00001 -1.17608 D177 0.61775 0.00000 0.00000 -0.00006 -0.00006 0.61769 D178 -2.96665 0.00000 0.00000 0.00012 0.00012 -2.96653 D179 1.71183 0.00000 0.00000 0.00010 0.00010 1.71192 D180 -2.77752 0.00000 0.00000 0.00003 0.00003 -2.77748 D181 -0.07873 0.00000 0.00000 0.00021 0.00021 -0.07852 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.023826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4795 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2017 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4 -DE/DX = 0.0 ! ! R4 R(2,3) 1.394 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0817 -DE/DX = 0.0 ! ! R6 R(2,10) 2.6591 -DE/DX = 0.0 ! ! R7 R(2,11) 2.2687 -DE/DX = 0.0 ! ! R8 R(2,12) 2.821 -DE/DX = 0.0 ! ! R9 R(2,13) 2.8406 -DE/DX = 0.0 ! ! R10 R(2,14) 2.8006 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R12 R(3,6) 1.0817 -DE/DX = 0.0 ! ! R13 R(3,16) 2.8209 -DE/DX = 0.0 ! ! R14 R(3,17) 2.8405 -DE/DX = 0.0 ! ! R15 R(3,19) 2.8005 -DE/DX = 0.0 ! ! R16 R(3,21) 2.2685 -DE/DX = 0.0 ! ! R17 R(3,23) 2.6589 -DE/DX = 0.0 ! ! R18 R(4,7) 1.2017 -DE/DX = 0.0 ! ! R19 R(4,9) 1.4 -DE/DX = 0.0 ! ! R20 R(5,11) 2.5092 -DE/DX = 0.0 ! ! R21 R(5,12) 2.7702 -DE/DX = 0.0 ! ! R22 R(6,16) 2.7702 -DE/DX = 0.0 ! ! R23 R(6,21) 2.509 -DE/DX = 0.0 ! ! R24 R(10,11) 1.0875 -DE/DX = 0.0 ! ! R25 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R26 R(11,13) 1.3912 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R28 R(12,15) 1.098 -DE/DX = 0.0 ! ! R29 R(12,16) 1.5582 -DE/DX = 0.0 ! ! R30 R(13,17) 1.4031 -DE/DX = 0.0 ! ! R31 R(13,18) 1.0867 -DE/DX = 0.0 ! ! R32 R(16,19) 1.0952 -DE/DX = 0.0 ! ! R33 R(16,20) 1.098 -DE/DX = 0.0 ! ! R34 R(16,21) 1.5151 -DE/DX = 0.0 ! ! R35 R(17,21) 1.3913 -DE/DX = 0.0 ! ! R36 R(17,22) 1.0867 -DE/DX = 0.0 ! ! R37 R(21,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,8) 130.7751 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.4371 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4974 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0183 -DE/DX = 0.0 ! ! A6 A(1,2,10) 88.0413 -DE/DX = 0.0 ! ! A7 A(1,2,11) 97.8744 -DE/DX = 0.0 ! ! A8 A(1,2,12) 130.1442 -DE/DX = 0.0 ! ! A9 A(1,2,13) 81.0055 -DE/DX = 0.0 ! ! A10 A(1,2,14) 142.7103 -DE/DX = 0.0 ! ! A11 A(3,2,5) 126.6738 -DE/DX = 0.0 ! ! A12 A(3,2,10) 130.9632 -DE/DX = 0.0 ! ! A13 A(3,2,11) 107.1389 -DE/DX = 0.0 ! ! A14 A(3,2,12) 91.6692 -DE/DX = 0.0 ! ! A15 A(3,2,13) 90.0891 -DE/DX = 0.0 ! ! A16 A(3,2,14) 99.8342 -DE/DX = 0.0 ! ! A17 A(5,2,10) 75.9416 -DE/DX = 0.0 ! ! A18 A(5,2,13) 118.5717 -DE/DX = 0.0 ! ! A19 A(5,2,14) 54.6842 -DE/DX = 0.0 ! ! A20 A(10,2,12) 47.8186 -DE/DX = 0.0 ! ! A21 A(10,2,13) 45.6722 -DE/DX = 0.0 ! ! A22 A(10,2,14) 54.7125 -DE/DX = 0.0 ! ! A23 A(11,2,14) 49.0319 -DE/DX = 0.0 ! ! A24 A(12,2,13) 52.6937 -DE/DX = 0.0 ! ! A25 A(13,2,14) 73.9611 -DE/DX = 0.0 ! ! A26 A(2,3,4) 107.4964 -DE/DX = 0.0 ! ! A27 A(2,3,6) 126.6711 -DE/DX = 0.0 ! ! A28 A(2,3,16) 91.6678 -DE/DX = 0.0 ! ! A29 A(2,3,17) 90.095 -DE/DX = 0.0 ! ! A30 A(2,3,19) 99.828 -DE/DX = 0.0 ! ! A31 A(2,3,21) 107.1424 -DE/DX = 0.0 ! ! A32 A(2,3,23) 130.9686 -DE/DX = 0.0 ! ! A33 A(4,3,6) 120.0173 -DE/DX = 0.0 ! ! A34 A(4,3,16) 130.1494 -DE/DX = 0.0 ! ! A35 A(4,3,17) 81.0059 -DE/DX = 0.0 ! ! A36 A(4,3,19) 142.7207 -DE/DX = 0.0 ! ! A37 A(4,3,21) 97.8789 -DE/DX = 0.0 ! ! A38 A(4,3,23) 88.0476 -DE/DX = 0.0 ! ! A39 A(6,3,17) 118.5749 -DE/DX = 0.0 ! ! A40 A(6,3,19) 54.6897 -DE/DX = 0.0 ! ! A41 A(6,3,23) 75.9402 -DE/DX = 0.0 ! ! A42 A(16,3,17) 52.6959 -DE/DX = 0.0 ! ! A43 A(16,3,23) 47.8207 -DE/DX = 0.0 ! ! A44 A(17,3,19) 73.9649 -DE/DX = 0.0 ! ! A45 A(17,3,23) 45.6747 -DE/DX = 0.0 ! ! A46 A(19,3,21) 49.035 -DE/DX = 0.0 ! ! A47 A(19,3,23) 54.7163 -DE/DX = 0.0 ! ! A48 A(3,4,7) 130.7738 -DE/DX = 0.0 ! ! A49 A(3,4,9) 107.4374 -DE/DX = 0.0 ! ! A50 A(7,4,9) 121.787 -DE/DX = 0.0 ! ! A51 A(1,9,4) 109.2838 -DE/DX = 0.0 ! ! A52 A(5,11,10) 83.3177 -DE/DX = 0.0 ! ! A53 A(5,11,13) 124.4183 -DE/DX = 0.0 ! ! A54 A(10,11,12) 116.6242 -DE/DX = 0.0 ! ! A55 A(10,11,13) 118.9661 -DE/DX = 0.0 ! ! A56 A(12,11,13) 119.6033 -DE/DX = 0.0 ! ! A57 A(2,12,15) 158.5645 -DE/DX = 0.0 ! ! A58 A(2,12,16) 88.3278 -DE/DX = 0.0 ! ! A59 A(5,12,14) 56.3502 -DE/DX = 0.0 ! ! A60 A(5,12,15) 148.4947 -DE/DX = 0.0 ! ! A61 A(5,12,16) 101.7397 -DE/DX = 0.0 ! ! A62 A(11,12,14) 110.5357 -DE/DX = 0.0 ! ! A63 A(11,12,15) 106.997 -DE/DX = 0.0 ! ! A64 A(11,12,16) 112.7728 -DE/DX = 0.0 ! ! A65 A(14,12,15) 105.6899 -DE/DX = 0.0 ! ! A66 A(14,12,16) 111.2002 -DE/DX = 0.0 ! ! A67 A(15,12,16) 109.3035 -DE/DX = 0.0 ! ! A68 A(2,13,17) 89.9066 -DE/DX = 0.0 ! ! A69 A(2,13,18) 115.7417 -DE/DX = 0.0 ! ! A70 A(11,13,17) 118.5086 -DE/DX = 0.0 ! ! A71 A(11,13,18) 120.0939 -DE/DX = 0.0 ! ! A72 A(17,13,18) 119.7785 -DE/DX = 0.0 ! ! A73 A(3,16,12) 88.3352 -DE/DX = 0.0 ! ! A74 A(3,16,20) 158.5581 -DE/DX = 0.0 ! ! A75 A(6,16,12) 101.7502 -DE/DX = 0.0 ! ! A76 A(6,16,19) 56.3483 -DE/DX = 0.0 ! ! A77 A(6,16,20) 148.4843 -DE/DX = 0.0 ! ! A78 A(12,16,19) 111.2004 -DE/DX = 0.0 ! ! A79 A(12,16,20) 109.3038 -DE/DX = 0.0 ! ! A80 A(12,16,21) 112.7728 -DE/DX = 0.0 ! ! A81 A(19,16,20) 105.6896 -DE/DX = 0.0 ! ! A82 A(19,16,21) 110.535 -DE/DX = 0.0 ! ! A83 A(20,16,21) 106.9974 -DE/DX = 0.0 ! ! A84 A(3,17,13) 89.9092 -DE/DX = 0.0 ! ! A85 A(3,17,22) 115.7398 -DE/DX = 0.0 ! ! A86 A(13,17,21) 118.5077 -DE/DX = 0.0 ! ! A87 A(13,17,22) 119.7787 -DE/DX = 0.0 ! ! A88 A(21,17,22) 120.094 -DE/DX = 0.0 ! ! A89 A(6,21,17) 124.422 -DE/DX = 0.0 ! ! A90 A(6,21,23) 83.314 -DE/DX = 0.0 ! ! A91 A(16,21,17) 119.6028 -DE/DX = 0.0 ! ! A92 A(16,21,23) 116.6227 -DE/DX = 0.0 ! ! A93 A(17,21,23) 118.9655 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.9459 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -20.07 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) 52.4445 -DE/DX = 0.0 ! ! D4 D(8,1,2,11) 74.2282 -DE/DX = 0.0 ! ! D5 D(8,1,2,12) 77.2457 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) 97.8196 -DE/DX = 0.0 ! ! D7 D(8,1,2,14) 49.8539 -DE/DX = 0.0 ! ! D8 D(9,1,2,3) 5.5449 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) 160.4209 -DE/DX = 0.0 ! ! D10 D(9,1,2,10) -127.0647 -DE/DX = 0.0 ! ! D11 D(9,1,2,11) -105.2809 -DE/DX = 0.0 ! ! D12 D(9,1,2,12) -102.2634 -DE/DX = 0.0 ! ! D13 D(9,1,2,13) -81.6895 -DE/DX = 0.0 ! ! D14 D(9,1,2,14) -129.6552 -DE/DX = 0.0 ! ! D15 D(2,1,9,4) -9.1646 -DE/DX = 0.0 ! ! D16 D(8,1,9,4) 171.2727 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 152.7089 -DE/DX = 0.0 ! ! D19 D(1,2,3,16) -133.2758 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -80.595 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) -154.3316 -DE/DX = 0.0 ! ! D22 D(1,2,3,21) -104.3371 -DE/DX = 0.0 ! ! D23 D(1,2,3,23) -103.0848 -DE/DX = 0.0 ! ! D24 D(5,2,3,4) -152.7174 -DE/DX = 0.0 ! ! D25 D(5,2,3,6) -0.0096 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) 74.0057 -DE/DX = 0.0 ! ! D27 D(5,2,3,17) 126.6865 -DE/DX = 0.0 ! ! D28 D(5,2,3,19) 52.9499 -DE/DX = 0.0 ! ! D29 D(5,2,3,21) 102.9444 -DE/DX = 0.0 ! ! D30 D(5,2,3,23) 104.1967 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) 103.0762 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) -104.216 -DE/DX = 0.0 ! ! D33 D(10,2,3,16) -30.2007 -DE/DX = 0.0 ! ! D34 D(10,2,3,17) 22.4801 -DE/DX = 0.0 ! ! D35 D(10,2,3,19) -51.2565 -DE/DX = 0.0 ! ! D36 D(10,2,3,21) -1.2619 -DE/DX = 0.0 ! ! D37 D(10,2,3,23) -0.0097 -DE/DX = 0.0 ! ! D38 D(11,2,3,4) 104.3332 -DE/DX = 0.0 ! ! D39 D(11,2,3,6) -102.959 -DE/DX = 0.0 ! ! D40 D(11,2,3,16) -28.9437 -DE/DX = 0.0 ! ! D41 D(11,2,3,17) 23.7371 -DE/DX = 0.0 ! ! D42 D(11,2,3,19) -49.9995 -DE/DX = 0.0 ! ! D43 D(11,2,3,21) -0.0049 -DE/DX = 0.0 ! ! D44 D(11,2,3,23) 1.2473 -DE/DX = 0.0 ! ! D45 D(12,2,3,4) 133.2732 -DE/DX = 0.0 ! ! D46 D(12,2,3,6) -74.019 -DE/DX = 0.0 ! ! D47 D(12,2,3,16) -0.0037 -DE/DX = 0.0 ! ! D48 D(12,2,3,17) 52.6771 -DE/DX = 0.0 ! ! D49 D(12,2,3,19) -21.0594 -DE/DX = 0.0 ! ! D50 D(12,2,3,21) 28.9351 -DE/DX = 0.0 ! ! D51 D(12,2,3,23) 30.1874 -DE/DX = 0.0 ! ! D52 D(13,2,3,4) 80.5948 -DE/DX = 0.0 ! ! D53 D(13,2,3,6) -126.6974 -DE/DX = 0.0 ! ! D54 D(13,2,3,16) -52.6821 -DE/DX = 0.0 ! ! D55 D(13,2,3,17) -0.0013 -DE/DX = 0.0 ! ! D56 D(13,2,3,19) -73.7378 -DE/DX = 0.0 ! ! D57 D(13,2,3,21) -23.7433 -DE/DX = 0.0 ! ! D58 D(13,2,3,23) -22.4911 -DE/DX = 0.0 ! ! D59 D(14,2,3,4) 154.3262 -DE/DX = 0.0 ! ! D60 D(14,2,3,6) -52.966 -DE/DX = 0.0 ! ! D61 D(14,2,3,16) 21.0493 -DE/DX = 0.0 ! ! D62 D(14,2,3,17) 73.7301 -DE/DX = 0.0 ! ! D63 D(14,2,3,19) -0.0065 -DE/DX = 0.0 ! ! D64 D(14,2,3,21) 49.9881 -DE/DX = 0.0 ! ! D65 D(14,2,3,23) 51.2403 -DE/DX = 0.0 ! ! D66 D(1,2,12,15) -31.4391 -DE/DX = 0.0 ! ! D67 D(1,2,12,16) 114.7191 -DE/DX = 0.0 ! ! D68 D(3,2,12,15) -146.1515 -DE/DX = 0.0 ! ! D69 D(3,2,12,16) 0.0067 -DE/DX = 0.0 ! ! D70 D(10,2,12,15) 3.0146 -DE/DX = 0.0 ! ! D71 D(10,2,12,16) 149.1728 -DE/DX = 0.0 ! ! D72 D(13,2,12,15) -57.3118 -DE/DX = 0.0 ! ! D73 D(13,2,12,16) 88.8464 -DE/DX = 0.0 ! ! D74 D(1,2,13,17) 107.7102 -DE/DX = 0.0 ! ! D75 D(1,2,13,18) -15.6966 -DE/DX = 0.0 ! ! D76 D(3,2,13,17) 0.0026 -DE/DX = 0.0 ! ! D77 D(3,2,13,18) -123.4043 -DE/DX = 0.0 ! ! D78 D(5,2,13,17) -132.9135 -DE/DX = 0.0 ! ! D79 D(5,2,13,18) 103.6796 -DE/DX = 0.0 ! ! D80 D(10,2,13,17) -156.1912 -DE/DX = 0.0 ! ! D81 D(10,2,13,18) 80.402 -DE/DX = 0.0 ! ! D82 D(12,2,13,17) -92.0282 -DE/DX = 0.0 ! ! D83 D(12,2,13,18) 144.5649 -DE/DX = 0.0 ! ! D84 D(14,2,13,17) -100.2081 -DE/DX = 0.0 ! ! D85 D(14,2,13,18) 136.385 -DE/DX = 0.0 ! ! D86 D(2,3,4,7) 174.945 -DE/DX = 0.0 ! ! D87 D(2,3,4,9) -5.5468 -DE/DX = 0.0 ! ! D88 D(6,3,4,7) 20.0795 -DE/DX = 0.0 ! ! D89 D(6,3,4,9) -160.4123 -DE/DX = 0.0 ! ! D90 D(16,3,4,7) -77.2465 -DE/DX = 0.0 ! ! D91 D(16,3,4,9) 102.2617 -DE/DX = 0.0 ! ! D92 D(17,3,4,7) -97.8139 -DE/DX = 0.0 ! ! D93 D(17,3,4,9) 81.6943 -DE/DX = 0.0 ! ! D94 D(19,3,4,7) -49.8538 -DE/DX = 0.0 ! ! D95 D(19,3,4,9) 129.6544 -DE/DX = 0.0 ! ! D96 D(21,3,4,7) -74.224 -DE/DX = 0.0 ! ! D97 D(21,3,4,9) 105.2842 -DE/DX = 0.0 ! ! D98 D(23,3,4,7) -52.4374 -DE/DX = 0.0 ! ! D99 D(23,3,4,9) 127.0708 -DE/DX = 0.0 ! ! D100 D(2,3,16,12) 0.0067 -DE/DX = 0.0 ! ! D101 D(2,3,16,20) 146.1761 -DE/DX = 0.0 ! ! D102 D(4,3,16,12) -114.7052 -DE/DX = 0.0 ! ! D103 D(4,3,16,20) 31.4642 -DE/DX = 0.0 ! ! D104 D(17,3,16,12) -88.8417 -DE/DX = 0.0 ! ! D105 D(17,3,16,20) 57.3277 -DE/DX = 0.0 ! ! D106 D(23,3,16,12) -149.1695 -DE/DX = 0.0 ! ! D107 D(23,3,16,20) -3.0001 -DE/DX = 0.0 ! ! D108 D(2,3,17,13) 0.0026 -DE/DX = 0.0 ! ! D109 D(2,3,17,22) 123.4105 -DE/DX = 0.0 ! ! D110 D(4,3,17,13) -107.7031 -DE/DX = 0.0 ! ! D111 D(4,3,17,22) 15.7048 -DE/DX = 0.0 ! ! D112 D(6,3,17,13) 132.9213 -DE/DX = 0.0 ! ! D113 D(6,3,17,22) -103.6708 -DE/DX = 0.0 ! ! D114 D(16,3,17,13) 92.027 -DE/DX = 0.0 ! ! D115 D(16,3,17,22) -144.5651 -DE/DX = 0.0 ! ! D116 D(19,3,17,13) 100.2049 -DE/DX = 0.0 ! ! D117 D(19,3,17,22) -136.3872 -DE/DX = 0.0 ! ! D118 D(23,3,17,13) 156.1905 -DE/DX = 0.0 ! ! D119 D(23,3,17,22) -80.4016 -DE/DX = 0.0 ! ! D120 D(3,4,9,1) 9.1653 -DE/DX = 0.0 ! ! D121 D(7,4,9,1) -171.2728 -DE/DX = 0.0 ! ! D122 D(2,5,11,12) 115.4491 -DE/DX = 0.0 ! ! D123 D(3,6,16,21) 55.6396 -DE/DX = 0.0 ! ! D124 D(10,11,12,14) -46.1074 -DE/DX = 0.0 ! ! D125 D(10,11,12,15) 68.5048 -DE/DX = 0.0 ! ! D126 D(10,11,12,16) -171.2821 -DE/DX = 0.0 ! ! D127 D(13,11,12,14) 158.679 -DE/DX = 0.0 ! ! D128 D(13,11,12,15) -86.7088 -DE/DX = 0.0 ! ! D129 D(13,11,12,16) 33.5043 -DE/DX = 0.0 ! ! D130 D(5,11,13,17) 67.3791 -DE/DX = 0.0 ! ! D131 D(5,11,13,18) -98.0892 -DE/DX = 0.0 ! ! D132 D(10,11,13,17) 169.9734 -DE/DX = 0.0 ! ! D133 D(10,11,13,18) 4.5051 -DE/DX = 0.0 ! ! D134 D(12,11,13,17) -35.3907 -DE/DX = 0.0 ! ! D135 D(12,11,13,18) 159.141 -DE/DX = 0.0 ! ! D136 D(2,12,16,3) -0.0033 -DE/DX = 0.0 ! ! D137 D(2,12,16,6) 17.9051 -DE/DX = 0.0 ! ! D138 D(2,12,16,19) 76.1418 -DE/DX = 0.0 ! ! D139 D(2,12,16,20) -167.55 -DE/DX = 0.0 ! ! D140 D(2,12,16,21) -48.6703 -DE/DX = 0.0 ! ! D141 D(5,12,16,3) -17.9131 -DE/DX = 0.0 ! ! D142 D(5,12,16,6) -0.0047 -DE/DX = 0.0 ! ! D143 D(5,12,16,19) 58.232 -DE/DX = 0.0 ! ! D144 D(5,12,16,20) 174.5402 -DE/DX = 0.0 ! ! D145 D(5,12,16,21) -66.58 -DE/DX = 0.0 ! ! D146 D(11,12,16,3) 48.6643 -DE/DX = 0.0 ! ! D147 D(11,12,16,6) 66.5727 -DE/DX = 0.0 ! ! D148 D(11,12,16,19) 124.8094 -DE/DX = 0.0 ! ! D149 D(11,12,16,20) -118.8824 -DE/DX = 0.0 ! ! D150 D(11,12,16,21) -0.0026 -DE/DX = 0.0 ! ! D151 D(14,12,16,3) -76.1485 -DE/DX = 0.0 ! ! D152 D(14,12,16,6) -58.2401 -DE/DX = 0.0 ! ! D153 D(14,12,16,19) -0.0034 -DE/DX = 0.0 ! ! D154 D(14,12,16,20) 116.3048 -DE/DX = 0.0 ! ! D155 D(14,12,16,21) -124.8155 -DE/DX = 0.0 ! ! D156 D(15,12,16,3) 167.5433 -DE/DX = 0.0 ! ! D157 D(15,12,16,6) -174.5483 -DE/DX = 0.0 ! ! D158 D(15,12,16,19) -116.3116 -DE/DX = 0.0 ! ! D159 D(15,12,16,20) -0.0034 -DE/DX = 0.0 ! ! D160 D(15,12,16,21) 118.8764 -DE/DX = 0.0 ! ! D161 D(2,13,17,3) -0.0013 -DE/DX = 0.0 ! ! D162 D(2,13,17,21) 45.5473 -DE/DX = 0.0 ! ! D163 D(2,13,17,22) -119.9649 -DE/DX = 0.0 ! ! D164 D(11,13,17,3) -45.5523 -DE/DX = 0.0 ! ! D165 D(11,13,17,21) -0.0037 -DE/DX = 0.0 ! ! D166 D(11,13,17,22) -165.516 -DE/DX = 0.0 ! ! D167 D(18,13,17,3) 119.963 -DE/DX = 0.0 ! ! D168 D(18,13,17,21) 165.5116 -DE/DX = 0.0 ! ! D169 D(18,13,17,22) -0.0007 -DE/DX = 0.0 ! ! D170 D(12,16,21,17) -33.5015 -DE/DX = 0.0 ! ! D171 D(12,16,21,23) 171.2912 -DE/DX = 0.0 ! ! D172 D(19,16,21,17) -158.676 -DE/DX = 0.0 ! ! D173 D(19,16,21,23) 46.1168 -DE/DX = 0.0 ! ! D174 D(20,16,21,17) 86.7122 -DE/DX = 0.0 ! ! D175 D(20,16,21,23) -68.4951 -DE/DX = 0.0 ! ! D176 D(13,17,21,6) -67.3849 -DE/DX = 0.0 ! ! D177 D(13,17,21,16) 35.3946 -DE/DX = 0.0 ! ! D178 D(13,17,21,23) -169.9762 -DE/DX = 0.0 ! ! D179 D(22,17,21,6) 98.0804 -DE/DX = 0.0 ! ! D180 D(22,17,21,16) -159.1401 -DE/DX = 0.0 ! ! D181 D(22,17,21,23) -4.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002086 0.028182 -0.014678 2 6 0 0.015181 0.077268 1.463946 3 6 0 1.348232 0.077498 1.871491 4 6 0 2.185913 0.028584 0.652941 5 1 0 -0.823949 0.501358 1.998753 6 1 0 1.744695 0.501945 2.784005 7 8 0 3.378249 0.092382 0.517136 8 8 0 -0.910493 0.091591 -0.794010 9 8 0 1.326419 -0.128399 -0.440993 10 1 0 -1.804182 -1.861978 1.453497 11 6 0 -0.801962 -2.003374 1.851249 12 6 0 -0.648692 -1.907449 3.355489 13 6 0 0.118589 -2.739535 1.112186 14 1 0 -1.180903 -1.031281 3.740781 15 1 0 -1.159764 -2.778545 3.786403 16 6 0 0.841433 -1.907005 3.811127 17 6 0 1.460347 -2.739208 1.522473 18 1 0 -0.142717 -3.101337 0.121394 19 1 0 1.066701 -1.030578 4.427983 20 1 0 1.024583 -2.777858 4.454366 21 6 0 1.809802 -2.002661 2.649849 22 1 0 2.231249 -3.100768 0.847317 23 1 0 2.863021 -1.860806 2.880633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479496 0.000000 3 C 2.317795 1.393957 0.000000 4 C 2.283598 2.317795 1.479515 0.000000 5 H 2.227136 1.081670 2.216805 3.330765 0.000000 6 H 3.330731 2.216783 1.081675 2.227145 2.685992 7 O 3.418396 3.493838 2.440382 1.201739 4.474474 8 O 1.201740 2.440377 3.493842 3.418387 2.823991 9 O 1.400043 2.321731 2.321734 1.400024 3.312557 10 H 2.998474 2.659110 3.724782 4.487313 2.616012 11 C 2.873220 2.268655 2.992285 3.806861 2.509167 12 C 3.940584 2.820951 3.182761 4.368864 2.770162 13 C 2.990594 2.840564 3.166108 3.485286 3.489665 14 H 4.077425 2.800621 3.334691 4.689725 2.347565 15 H 4.865781 3.863932 4.256044 5.375138 3.750497 16 C 4.368780 3.182655 2.820867 3.940593 3.443604 17 C 3.485370 3.166144 2.840460 2.990519 3.993259 18 H 3.135821 3.454115 3.923106 3.937191 4.119219 19 H 4.689522 3.334447 2.800490 4.077426 3.438392 20 H 5.375102 4.255967 3.863813 4.865762 4.494481 21 C 3.806819 2.992179 2.268469 2.873162 3.691975 22 H 3.937326 3.923150 3.453987 3.135711 4.861620 23 H 4.487321 3.724691 2.658942 2.998480 4.466685 6 7 8 9 10 6 H 0.000000 7 O 2.823992 0.000000 8 O 4.474439 4.484687 0.000000 9 O 3.312537 2.275250 2.275256 0.000000 10 H 4.466868 5.617284 3.109083 4.049080 0.000000 11 C 3.692170 4.862737 3.376100 3.646903 1.087495 12 C 3.443846 5.317125 4.613355 4.634582 2.225939 13 C 3.993293 4.358810 3.564809 3.269441 2.140945 14 H 3.438797 5.695645 4.679561 4.958739 2.512012 15 H 4.494696 6.286803 5.411100 5.574518 2.588015 16 C 2.770181 4.613389 5.317040 4.634563 3.543970 17 C 3.489611 3.564681 4.358944 3.269473 3.381041 18 H 4.861632 4.770080 3.409140 3.363480 2.463934 19 H 2.347544 4.679638 5.695417 4.958660 4.216725 20 H 3.750437 5.411081 6.286788 5.574520 4.224449 21 C 2.509041 3.376048 4.862722 3.646892 3.809453 22 H 4.119106 3.408935 4.770289 3.363546 4.264593 23 H 2.615832 3.109103 5.617318 4.049145 4.880523 11 12 13 14 15 11 C 0.000000 12 C 1.515069 0.000000 13 C 1.391244 2.512667 0.000000 14 H 2.158447 1.095157 3.393570 0.000000 15 H 2.115121 1.098039 2.964312 1.747987 0.000000 16 C 2.559523 1.558229 2.915457 2.204922 2.182883 17 C 2.401580 2.915445 1.403086 3.848910 3.462934 18 H 2.152330 3.484358 1.086670 4.296850 3.817181 19 H 3.328332 2.204930 3.848891 2.350313 2.902440 20 H 3.272967 2.182886 3.463013 2.902396 2.284195 21 C 2.731130 2.559528 2.401581 3.328367 3.272930 22 H 3.378242 4.001124 2.159625 4.929269 4.499002 23 H 3.809469 3.543979 3.381047 4.216786 4.224389 16 17 18 19 20 16 C 0.000000 17 C 2.512679 0.000000 18 H 4.001139 2.159624 0.000000 19 H 1.095163 3.393577 4.929244 0.000000 20 H 1.098037 2.964352 4.499097 1.747987 0.000000 21 C 1.515076 1.391258 3.378240 2.158450 2.115131 22 H 3.484369 1.086669 2.482475 4.296863 3.817213 23 H 2.225932 2.140954 4.264596 2.512038 2.587948 21 22 23 21 C 0.000000 22 H 2.152343 0.000000 23 H 1.087499 2.463943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508645 1.141830 -0.206619 2 6 0 -0.381922 0.696977 -1.056036 3 6 0 -0.381929 -0.696981 -1.056006 4 6 0 -1.508693 -1.141768 -0.206577 5 1 0 -0.005611 1.342995 -1.837739 6 1 0 -0.005741 -1.342997 -1.837777 7 8 0 -1.937042 -2.242305 0.015935 8 8 0 -1.936972 2.242381 0.015871 9 8 0 -2.069636 0.000042 0.377957 10 1 0 1.158252 2.440240 0.232284 11 6 0 1.311034 1.365545 0.298111 12 6 0 2.397391 0.779144 -0.580181 13 6 0 0.934361 0.701441 1.461143 14 1 0 2.323704 1.175290 -1.598516 15 1 0 3.357105 1.142049 -0.189106 16 6 0 2.397332 -0.779084 -0.580340 17 6 0 0.934361 -0.701646 1.461050 18 1 0 0.428567 1.241082 2.257266 19 1 0 2.323555 -1.175023 -1.598757 20 1 0 3.357038 -1.142146 -0.189398 21 6 0 1.310966 -1.365585 0.297886 22 1 0 0.428578 -1.241393 2.257107 23 1 0 1.158223 -2.440283 0.231940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240104 0.8476308 0.6466682 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14545 -10.32361 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20930 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53479 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01826 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09716 0.10258 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30571 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45557 0.46120 Alpha virt. eigenvalues -- 0.48480 0.49903 0.52378 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56249 0.57121 0.59321 0.61787 Alpha virt. eigenvalues -- 0.62009 0.63277 0.64373 0.65597 0.67822 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72982 0.75265 0.77416 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82094 0.82293 Alpha virt. eigenvalues -- 0.82947 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89302 0.90772 0.92056 Alpha virt. eigenvalues -- 0.94368 0.94387 0.97256 0.99757 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04430 1.07562 1.07798 1.08166 Alpha virt. eigenvalues -- 1.14938 1.15944 1.18248 1.19677 1.23764 Alpha virt. eigenvalues -- 1.24272 1.31784 1.35054 1.35630 1.37406 Alpha virt. eigenvalues -- 1.38491 1.40373 1.43687 1.45297 1.48592 Alpha virt. eigenvalues -- 1.50209 1.51614 1.52378 1.61580 1.63362 Alpha virt. eigenvalues -- 1.69143 1.71426 1.72023 1.73006 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79643 1.80456 1.82030 Alpha virt. eigenvalues -- 1.82443 1.84872 1.85987 1.86523 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98627 2.01073 Alpha virt. eigenvalues -- 2.04058 2.05345 2.07175 2.08678 2.08809 Alpha virt. eigenvalues -- 2.13508 2.14458 2.22477 2.22560 2.26001 Alpha virt. eigenvalues -- 2.26695 2.29475 2.29541 2.31461 2.37115 Alpha virt. eigenvalues -- 2.37559 2.38757 2.41445 2.42269 2.46727 Alpha virt. eigenvalues -- 2.52133 2.57991 2.58157 2.62349 2.64348 Alpha virt. eigenvalues -- 2.65795 2.67076 2.67363 2.69209 2.69763 Alpha virt. eigenvalues -- 2.72637 2.81353 2.83418 2.89749 2.92082 Alpha virt. eigenvalues -- 2.99338 3.03256 3.08485 3.14577 3.23700 Alpha virt. eigenvalues -- 4.03883 4.09574 4.10944 4.17760 4.30261 Alpha virt. eigenvalues -- 4.34158 4.40746 4.41727 4.50906 4.54849 Alpha virt. eigenvalues -- 4.55469 4.74078 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305756 0.325418 -0.030444 -0.025550 -0.026623 0.003712 2 C 0.325418 5.397001 0.368538 -0.030447 0.356125 -0.030384 3 C -0.030444 0.368538 5.397043 0.325393 -0.030385 0.356123 4 C -0.025550 -0.030447 0.325393 4.305769 0.003713 -0.026621 5 H -0.026623 0.356125 -0.030385 0.003713 0.527686 -0.002603 6 H 0.003712 -0.030384 0.356123 -0.026621 -0.002603 0.527682 7 O 0.000059 0.003663 -0.074183 0.610140 -0.000034 0.000419 8 O 0.610144 -0.074183 0.003663 0.000059 0.000419 -0.000034 9 O 0.215550 -0.099416 -0.099420 0.215564 0.002655 0.002655 10 H -0.000206 -0.013631 0.001415 -0.000021 -0.000241 -0.000042 11 C -0.005485 0.100616 -0.018682 0.000233 -0.009878 0.000943 12 C 0.000741 -0.012736 -0.010359 0.000133 -0.003138 -0.000388 13 C -0.002566 -0.003726 -0.029996 -0.000911 0.000292 0.000617 14 H 0.000255 -0.005208 0.001199 -0.000019 0.004557 -0.000242 15 H -0.000028 0.002100 0.000187 0.000002 0.000061 0.000014 16 C 0.000133 -0.010361 -0.012746 0.000742 -0.000388 -0.003140 17 C -0.000911 -0.030001 -0.003735 -0.002566 0.000617 0.000292 18 H 0.001549 0.000664 -0.000076 -0.000066 -0.000073 0.000007 19 H -0.000019 0.001199 -0.005209 0.000256 -0.000242 0.004558 20 H 0.000002 0.000187 0.002101 -0.000028 0.000014 0.000061 21 C 0.000233 -0.018689 0.100639 -0.005492 0.000943 -0.009884 22 H -0.000066 -0.000077 0.000664 0.001550 0.000007 -0.000073 23 H -0.000021 0.001415 -0.013635 -0.000207 -0.000042 -0.000242 7 8 9 10 11 12 1 C 0.000059 0.610144 0.215550 -0.000206 -0.005485 0.000741 2 C 0.003663 -0.074183 -0.099416 -0.013631 0.100616 -0.012736 3 C -0.074183 0.003663 -0.099420 0.001415 -0.018682 -0.010359 4 C 0.610140 0.000059 0.215564 -0.000021 0.000233 0.000133 5 H -0.000034 0.000419 0.002655 -0.000241 -0.009878 -0.003138 6 H 0.000419 -0.000034 0.002655 -0.000042 0.000943 -0.000388 7 O 7.984595 -0.000027 -0.065075 0.000000 0.000023 0.000000 8 O -0.000027 7.984595 -0.065075 0.002774 -0.002595 0.000089 9 O -0.065075 -0.065075 8.360665 0.000070 -0.002027 -0.000007 10 H 0.000000 0.002774 0.000070 0.559477 0.364728 -0.045644 11 C 0.000023 -0.002595 -0.002027 0.364728 4.989168 0.372821 12 C 0.000000 0.000089 -0.000007 -0.045644 0.372821 5.061515 13 C 0.000144 -0.002273 0.003590 -0.038226 0.546498 -0.031222 14 H 0.000000 0.000004 0.000000 -0.001301 -0.033834 0.364445 15 H 0.000000 -0.000001 0.000000 -0.000718 -0.035601 0.375139 16 C 0.000089 0.000000 -0.000007 0.004711 -0.031955 0.327546 17 C -0.002273 0.000144 0.003590 0.006671 -0.042802 -0.028367 18 H 0.000002 0.000299 -0.000305 -0.006575 -0.047012 0.005056 19 H 0.000004 0.000000 0.000000 -0.000143 0.001400 -0.029468 20 H -0.000001 0.000000 0.000000 -0.000094 0.001682 -0.032130 21 C -0.002594 0.000023 -0.002026 0.000227 -0.021651 -0.031956 22 H 0.000299 0.000002 -0.000305 -0.000121 0.005500 -0.000087 23 H 0.002774 0.000000 0.000070 -0.000004 0.000227 0.004711 13 14 15 16 17 18 1 C -0.002566 0.000255 -0.000028 0.000133 -0.000911 0.001549 2 C -0.003726 -0.005208 0.002100 -0.010361 -0.030001 0.000664 3 C -0.029996 0.001199 0.000187 -0.012746 -0.003735 -0.000076 4 C -0.000911 -0.000019 0.000002 0.000742 -0.002566 -0.000066 5 H 0.000292 0.004557 0.000061 -0.000388 0.000617 -0.000073 6 H 0.000617 -0.000242 0.000014 -0.003140 0.000292 0.000007 7 O 0.000144 0.000000 0.000000 0.000089 -0.002273 0.000002 8 O -0.002273 0.000004 -0.000001 0.000000 0.000144 0.000299 9 O 0.003590 0.000000 0.000000 -0.000007 0.003590 -0.000305 10 H -0.038226 -0.001301 -0.000718 0.004711 0.006671 -0.006575 11 C 0.546498 -0.033834 -0.035601 -0.031955 -0.042802 -0.047012 12 C -0.031222 0.364445 0.375139 0.327546 -0.028367 0.005056 13 C 4.895938 0.003594 -0.005806 -0.028368 0.512240 0.372193 14 H 0.003594 0.587043 -0.037924 -0.029468 0.000743 -0.000151 15 H -0.005806 -0.037924 0.570720 -0.032132 0.001668 -0.000088 16 C -0.028368 -0.029468 -0.032132 5.061525 -0.031220 -0.000087 17 C 0.512240 0.000743 0.001668 -0.031220 4.895961 -0.045390 18 H 0.372193 -0.000151 -0.000088 -0.000087 -0.045390 0.557660 19 H 0.000743 -0.009551 0.004233 0.364443 0.003594 0.000012 20 H 0.001667 0.004233 -0.011444 0.375139 -0.005805 -0.000002 21 C -0.042802 0.001401 0.001682 0.372816 0.546484 0.005500 22 H -0.045389 0.000012 -0.000002 0.005056 0.372193 -0.006169 23 H 0.006671 -0.000143 -0.000094 -0.045644 -0.038226 -0.000121 19 20 21 22 23 1 C -0.000019 0.000002 0.000233 -0.000066 -0.000021 2 C 0.001199 0.000187 -0.018689 -0.000077 0.001415 3 C -0.005209 0.002101 0.100639 0.000664 -0.013635 4 C 0.000256 -0.000028 -0.005492 0.001550 -0.000207 5 H -0.000242 0.000014 0.000943 0.000007 -0.000042 6 H 0.004558 0.000061 -0.009884 -0.000073 -0.000242 7 O 0.000004 -0.000001 -0.002594 0.000299 0.002774 8 O 0.000000 0.000000 0.000023 0.000002 0.000000 9 O 0.000000 0.000000 -0.002026 -0.000305 0.000070 10 H -0.000143 -0.000094 0.000227 -0.000121 -0.000004 11 C 0.001400 0.001682 -0.021651 0.005500 0.000227 12 C -0.029468 -0.032130 -0.031956 -0.000087 0.004711 13 C 0.000743 0.001667 -0.042802 -0.045389 0.006671 14 H -0.009551 0.004233 0.001401 0.000012 -0.000143 15 H 0.004233 -0.011444 0.001682 -0.000002 -0.000094 16 C 0.364443 0.375139 0.372816 0.005056 -0.045644 17 C 0.003594 -0.005805 0.546484 0.372193 -0.038226 18 H 0.000012 -0.000002 0.005500 -0.006169 -0.000121 19 H 0.587052 -0.037925 -0.033838 -0.000151 -0.001300 20 H -0.037925 0.570717 -0.035598 -0.000088 -0.000719 21 C -0.033838 -0.035598 4.989194 -0.047011 0.364727 22 H -0.000151 -0.000088 -0.047011 0.557656 -0.006575 23 H -0.001300 -0.000719 0.364727 -0.006575 0.559483 Mulliken atomic charges: 1 1 C 0.628366 2 C -0.228069 3 C -0.228095 4 C 0.628375 5 H 0.176560 6 H 0.176569 7 O -0.458022 8 O -0.458025 9 O -0.470746 10 H 0.166895 11 C -0.132317 12 C -0.286693 13 C -0.112902 14 H 0.150356 15 H 0.168032 16 C -0.286682 17 C -0.112899 18 H 0.163173 19 H 0.150352 20 H 0.168031 21 C -0.132327 22 H 0.163175 23 H 0.166893 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628366 2 C -0.051509 3 C -0.051526 4 C 0.628375 7 O -0.458022 8 O -0.458025 9 O -0.470746 11 C 0.034578 12 C 0.031695 13 C 0.050272 16 C 0.031701 17 C 0.050276 21 C 0.034565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1920.0514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9143 Y= -0.0002 Z= -1.5517 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1767 YY= -82.0842 ZZ= -69.1596 XY= 0.0004 XZ= 0.6982 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7032 YY= -4.6107 ZZ= 8.3139 XY= 0.0004 XZ= 0.6982 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7879 YYY= -0.0015 ZZZ= 1.7550 XYY= 27.6203 XXY= 0.0008 XXZ= -9.5797 XZZ= -7.9231 YZZ= -0.0001 YYZ= -1.0023 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.8875 YYYY= -846.9291 ZZZZ= -371.7775 XXXY= -0.0011 XXXZ= 3.5482 YYYX= 0.0029 YYYZ= 0.0017 ZZZX= -14.3553 ZZZY= -0.0003 XXYY= -393.5053 XXZZ= -282.8307 YYZZ= -183.2156 XXYZ= 0.0014 YYXZ= -1.2245 ZZXY= 0.0011 N-N= 8.133462291519D+02 E-N=-3.054063175992D+03 KE= 6.071000737898D+02 B after Tr= 1.456648 -1.908054 2.602082 Rot= 0.231124 -0.571518 0.668212 -0.416464 Ang= 153.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,4,D2,0 H,3,B5,2,A4,1,D3,0 O,4,B6,3,A5,2,D4,0 O,1,B7,2,A6,3,D5,0 O,4,B8,3,A7,2,D6,0 H,2,B9,1,A8,8,D7,0 C,2,B10,1,A9,8,D8,0 C,11,B11,2,A10,1,D9,0 C,11,B12,2,A11,1,D10,0 H,12,B13,11,A12,2,D11,0 H,12,B14,11,A13,2,D12,0 C,12,B15,11,A14,2,D13,0 C,13,B16,11,A15,2,D14,0 H,13,B17,11,A16,2,D15,0 H,16,B18,12,A17,11,D16,0 H,16,B19,12,A18,11,D17,0 C,17,B20,13,A19,11,D18,0 H,17,B21,13,A20,11,D19,0 H,21,B22,17,A21,13,D20,0 Variables: B1=1.47949629 B2=1.3939574 B3=1.47951489 B4=1.0816701 B5=1.08167482 B6=1.20173947 B7=1.20173981 B8=1.40002403 B9=2.65911038 B10=2.26865543 B11=1.51506865 B12=1.39124406 B13=1.09515677 B14=1.09803902 B15=1.5582286 B16=1.40308634 B17=1.08666981 B18=1.09516318 B19=1.09803699 B20=1.39125763 B21=1.08666918 B22=1.08749919 A1=107.49744234 A2=107.49641355 A3=120.01832317 A4=126.67106148 A5=130.77384976 A6=130.7750933 A7=107.43736615 A8=88.04128375 A9=97.87441778 A10=94.30088957 A11=98.99040079 A12=110.53568901 A13=106.99695787 A14=112.77282597 A15=118.50861298 A16=120.09393462 A17=111.20043371 A18=109.30378519 A19=118.50774492 A20=119.77866219 A21=118.96549562 D1=0.00109153 D2=154.87522758 D3=152.7088715 D4=174.94496117 D5=-174.94592936 D6=-5.54684013 D7=52.44446657 D8=74.22824635 D9=175.69107139 D10=54.79735766 D11=55.79565763 D12=170.40791412 D13=-69.37902035 D14=64.81691006 D15=-100.65136294 D16=124.80943784 D17=-118.88236509 D18=-0.00368996 D19=-165.51595564 D20=-169.97624327 1\1\GINC-CX1-26-13-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\22-Mar-2 011\0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivit y\\Title Card Required\\0,1\C,0.0020855017,0.028182025,-0.0146781215\C ,0.015181365,0.0772682143,1.4639456717\C,1.3482321447,0.0774979028,1.8 714905304\C,2.1859132305,0.0285842755,0.6529413257\H,-0.8239488228,0.5 013576682,1.9987529911\H,1.7446954094,0.5019446632,2.7840047772\O,3.37 82489945,0.0923819227,0.5171361533\O,-0.9104933183,0.0915909516,-0.794 0097406\O,1.3264185225,-0.1283993,-0.4409929967\H,-1.8041819649,-1.861 978003,1.4534965655\C,-0.8019620189,-2.0033736178,1.8512488101\C,-0.64 86915288,-1.9074487158,3.3554893462\C,0.1185885631,-2.7395347252,1.112 1862359\H,-1.180903027,-1.0312811255,3.7407809682\H,-1.15976369,-2.778 5445567,3.7864034595\C,0.8414327409,-1.9070051249,3.811127182\C,1.4603 472183,-2.7392077498,1.5224725755\H,-0.142717491,-3.1013371568,0.12139 39143\H,1.0667011948,-1.0305775312,4.4279830746\H,1.0245830226,-2.7778 580803,4.4543661179\C,1.8098018128,-2.0026610611,2.6498492921\H,2.2312 488525,-3.1007684053,0.847317427\H,2.8630208246,-1.8608055784,2.880633 2019\\Version=EM64L-G09RevB.01\State=1-A\HF=-612.6833968\RMSD=7.571e-0 9\RMSF=1.243e-05\Dipole=-0.659368,-0.8354007,2.1573727\Quadrupole=-3.1 599884,3.7265847,-0.5665963,-1.1767611,-0.8756131,3.8457978\PG=C01 [X( C10H10O3)]\\@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 48 minutes 1.3 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 18:49:40 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 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; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0020855017,0.028182025,-0.0146781215 C,0,0.015181365,0.0772682143,1.4639456717 C,0,1.3482321447,0.0774979028,1.8714905304 C,0,2.1859132305,0.0285842755,0.6529413257 H,0,-0.8239488228,0.5013576682,1.9987529911 H,0,1.7446954094,0.5019446632,2.7840047772 O,0,3.3782489945,0.0923819227,0.5171361533 O,0,-0.9104933183,0.0915909516,-0.7940097406 O,0,1.3264185225,-0.1283993,-0.4409929967 H,0,-1.8041819649,-1.861978003,1.4534965655 C,0,-0.8019620189,-2.0033736178,1.8512488101 C,0,-0.6486915288,-1.9074487158,3.3554893462 C,0,0.1185885631,-2.7395347252,1.1121862359 H,0,-1.180903027,-1.0312811255,3.7407809682 H,0,-1.15976369,-2.7785445567,3.7864034595 C,0,0.8414327409,-1.9070051249,3.811127182 C,0,1.4603472183,-2.7392077498,1.5224725755 H,0,-0.142717491,-3.1013371568,0.1213939143 H,0,1.0667011948,-1.0305775312,4.4279830746 H,0,1.0245830226,-2.7778580803,4.4543661179 C,0,1.8098018128,-2.0026610611,2.6498492921 H,0,2.2312488525,-3.1007684053,0.847317427 H,0,2.8630208246,-1.8608055784,2.8806332019 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4795 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.2017 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.394 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0817 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.6591 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.2687 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.821 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.8406 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.8006 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4795 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.8209 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.8405 calculate D2E/DX2 analytically ! ! R15 R(3,19) 2.8005 calculate D2E/DX2 analytically ! ! R16 R(3,21) 2.2685 calculate D2E/DX2 analytically ! ! R17 R(3,23) 2.6589 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.2017 calculate D2E/DX2 analytically ! ! R19 R(4,9) 1.4 calculate D2E/DX2 analytically ! ! R20 R(5,11) 2.5092 calculate D2E/DX2 analytically ! ! R21 R(5,12) 2.7702 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.7702 calculate D2E/DX2 analytically ! ! R23 R(6,21) 2.509 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.0875 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.3912 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R28 R(12,15) 1.098 calculate D2E/DX2 analytically ! ! R29 R(12,16) 1.5582 calculate D2E/DX2 analytically ! ! R30 R(13,17) 1.4031 calculate D2E/DX2 analytically ! ! R31 R(13,18) 1.0867 calculate D2E/DX2 analytically ! ! R32 R(16,19) 1.0952 calculate D2E/DX2 analytically ! ! R33 R(16,20) 1.098 calculate D2E/DX2 analytically ! ! R34 R(16,21) 1.5151 calculate D2E/DX2 analytically ! ! R35 R(17,21) 1.3913 calculate D2E/DX2 analytically ! ! R36 R(17,22) 1.0867 calculate D2E/DX2 analytically ! ! R37 R(21,23) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 130.7751 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 107.4371 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 121.786 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.4974 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0183 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 88.0413 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 97.8744 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 130.1442 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 81.0055 calculate D2E/DX2 analytically ! ! A10 A(1,2,14) 142.7103 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 126.6738 calculate D2E/DX2 analytically ! ! A12 A(3,2,10) 130.9632 calculate D2E/DX2 analytically ! ! A13 A(3,2,11) 107.1389 calculate D2E/DX2 analytically ! ! A14 A(3,2,12) 91.6692 calculate D2E/DX2 analytically ! ! A15 A(3,2,13) 90.0891 calculate D2E/DX2 analytically ! ! A16 A(3,2,14) 99.8342 calculate D2E/DX2 analytically ! ! A17 A(5,2,10) 75.9416 calculate D2E/DX2 analytically ! ! A18 A(5,2,13) 118.5717 calculate D2E/DX2 analytically ! ! A19 A(5,2,14) 54.6842 calculate D2E/DX2 analytically ! ! A20 A(10,2,12) 47.8186 calculate D2E/DX2 analytically ! ! A21 A(10,2,13) 45.6722 calculate D2E/DX2 analytically ! ! A22 A(10,2,14) 54.7125 calculate D2E/DX2 analytically ! ! A23 A(11,2,14) 49.0319 calculate D2E/DX2 analytically ! ! A24 A(12,2,13) 52.6937 calculate D2E/DX2 analytically ! ! A25 A(13,2,14) 73.9611 calculate D2E/DX2 analytically ! ! A26 A(2,3,4) 107.4964 calculate D2E/DX2 analytically ! ! A27 A(2,3,6) 126.6711 calculate D2E/DX2 analytically ! ! A28 A(2,3,16) 91.6678 calculate D2E/DX2 analytically ! ! A29 A(2,3,17) 90.095 calculate D2E/DX2 analytically ! ! A30 A(2,3,19) 99.828 calculate D2E/DX2 analytically ! ! A31 A(2,3,21) 107.1424 calculate D2E/DX2 analytically ! ! A32 A(2,3,23) 130.9686 calculate D2E/DX2 analytically ! ! A33 A(4,3,6) 120.0173 calculate D2E/DX2 analytically ! ! A34 A(4,3,16) 130.1494 calculate D2E/DX2 analytically ! ! A35 A(4,3,17) 81.0059 calculate D2E/DX2 analytically ! ! A36 A(4,3,19) 142.7207 calculate D2E/DX2 analytically ! ! A37 A(4,3,21) 97.8789 calculate D2E/DX2 analytically ! ! A38 A(4,3,23) 88.0476 calculate D2E/DX2 analytically ! ! A39 A(6,3,17) 118.5749 calculate D2E/DX2 analytically ! ! A40 A(6,3,19) 54.6897 calculate D2E/DX2 analytically ! ! A41 A(6,3,23) 75.9402 calculate D2E/DX2 analytically ! ! A42 A(16,3,17) 52.6959 calculate D2E/DX2 analytically ! ! A43 A(16,3,23) 47.8207 calculate D2E/DX2 analytically ! ! A44 A(17,3,19) 73.9649 calculate D2E/DX2 analytically ! ! A45 A(17,3,23) 45.6747 calculate D2E/DX2 analytically ! ! A46 A(19,3,21) 49.035 calculate D2E/DX2 analytically ! ! A47 A(19,3,23) 54.7163 calculate D2E/DX2 analytically ! ! A48 A(3,4,7) 130.7738 calculate D2E/DX2 analytically ! ! A49 A(3,4,9) 107.4374 calculate D2E/DX2 analytically ! ! A50 A(7,4,9) 121.787 calculate D2E/DX2 analytically ! ! A51 A(1,9,4) 109.2838 calculate D2E/DX2 analytically ! ! A52 A(5,11,10) 83.3177 calculate D2E/DX2 analytically ! ! A53 A(5,11,13) 124.4183 calculate D2E/DX2 analytically ! ! A54 A(10,11,12) 116.6242 calculate D2E/DX2 analytically ! ! A55 A(10,11,13) 118.9661 calculate D2E/DX2 analytically ! ! A56 A(12,11,13) 119.6033 calculate D2E/DX2 analytically ! ! A57 A(2,12,15) 158.5645 calculate D2E/DX2 analytically ! ! A58 A(2,12,16) 88.3278 calculate D2E/DX2 analytically ! ! A59 A(5,12,14) 56.3502 calculate D2E/DX2 analytically ! ! A60 A(5,12,15) 148.4947 calculate D2E/DX2 analytically ! ! A61 A(5,12,16) 101.7397 calculate D2E/DX2 analytically ! ! A62 A(11,12,14) 110.5357 calculate D2E/DX2 analytically ! ! A63 A(11,12,15) 106.997 calculate D2E/DX2 analytically ! ! A64 A(11,12,16) 112.7728 calculate D2E/DX2 analytically ! ! A65 A(14,12,15) 105.6899 calculate D2E/DX2 analytically ! ! A66 A(14,12,16) 111.2002 calculate D2E/DX2 analytically ! ! A67 A(15,12,16) 109.3035 calculate D2E/DX2 analytically ! ! A68 A(2,13,17) 89.9066 calculate D2E/DX2 analytically ! ! A69 A(2,13,18) 115.7417 calculate D2E/DX2 analytically ! ! A70 A(11,13,17) 118.5086 calculate D2E/DX2 analytically ! ! A71 A(11,13,18) 120.0939 calculate D2E/DX2 analytically ! ! A72 A(17,13,18) 119.7785 calculate D2E/DX2 analytically ! ! A73 A(3,16,12) 88.3352 calculate D2E/DX2 analytically ! ! A74 A(3,16,20) 158.5581 calculate D2E/DX2 analytically ! ! A75 A(6,16,12) 101.7502 calculate D2E/DX2 analytically ! ! A76 A(6,16,19) 56.3483 calculate D2E/DX2 analytically ! ! A77 A(6,16,20) 148.4843 calculate D2E/DX2 analytically ! ! A78 A(12,16,19) 111.2004 calculate D2E/DX2 analytically ! ! A79 A(12,16,20) 109.3038 calculate D2E/DX2 analytically ! ! A80 A(12,16,21) 112.7728 calculate D2E/DX2 analytically ! ! A81 A(19,16,20) 105.6896 calculate D2E/DX2 analytically ! ! A82 A(19,16,21) 110.535 calculate D2E/DX2 analytically ! ! A83 A(20,16,21) 106.9974 calculate D2E/DX2 analytically ! ! A84 A(3,17,13) 89.9092 calculate D2E/DX2 analytically ! ! A85 A(3,17,22) 115.7398 calculate D2E/DX2 analytically ! ! A86 A(13,17,21) 118.5077 calculate D2E/DX2 analytically ! ! A87 A(13,17,22) 119.7787 calculate D2E/DX2 analytically ! ! A88 A(21,17,22) 120.094 calculate D2E/DX2 analytically ! ! A89 A(6,21,17) 124.422 calculate D2E/DX2 analytically ! ! A90 A(6,21,23) 83.314 calculate D2E/DX2 analytically ! ! A91 A(16,21,17) 119.6028 calculate D2E/DX2 analytically ! ! A92 A(16,21,23) 116.6227 calculate D2E/DX2 analytically ! ! A93 A(17,21,23) 118.9655 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -174.9459 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) -20.07 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,10) 52.4445 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,11) 74.2282 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,12) 77.2457 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) 97.8196 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,14) 49.8539 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,3) 5.5449 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,5) 160.4209 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,10) -127.0647 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,11) -105.2809 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,12) -102.2634 calculate D2E/DX2 analytically ! ! D13 D(9,1,2,13) -81.6895 calculate D2E/DX2 analytically ! ! D14 D(9,1,2,14) -129.6552 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,4) -9.1646 calculate D2E/DX2 analytically ! ! D16 D(8,1,9,4) 171.2727 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 0.0011 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,6) 152.7089 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,16) -133.2758 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -80.595 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) -154.3316 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,21) -104.3371 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,23) -103.0848 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,4) -152.7174 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,6) -0.0096 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) 74.0057 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,17) 126.6865 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,19) 52.9499 calculate D2E/DX2 analytically ! ! D29 D(5,2,3,21) 102.9444 calculate D2E/DX2 analytically ! ! D30 D(5,2,3,23) 104.1967 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) 103.0762 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,6) -104.216 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,16) -30.2007 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,17) 22.4801 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,19) -51.2565 calculate D2E/DX2 analytically ! ! D36 D(10,2,3,21) -1.2619 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,23) -0.0097 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,4) 104.3332 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,6) -102.959 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,16) -28.9437 calculate D2E/DX2 analytically ! ! D41 D(11,2,3,17) 23.7371 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,19) -49.9995 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,21) -0.0049 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,23) 1.2473 calculate D2E/DX2 analytically ! ! D45 D(12,2,3,4) 133.2732 calculate D2E/DX2 analytically ! ! D46 D(12,2,3,6) -74.019 calculate D2E/DX2 analytically ! ! D47 D(12,2,3,16) -0.0037 calculate D2E/DX2 analytically ! ! D48 D(12,2,3,17) 52.6771 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,19) -21.0594 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,21) 28.9351 calculate D2E/DX2 analytically ! ! D51 D(12,2,3,23) 30.1874 calculate D2E/DX2 analytically ! ! D52 D(13,2,3,4) 80.5948 calculate D2E/DX2 analytically ! ! D53 D(13,2,3,6) -126.6974 calculate D2E/DX2 analytically ! ! D54 D(13,2,3,16) -52.6821 calculate D2E/DX2 analytically ! ! D55 D(13,2,3,17) -0.0013 calculate D2E/DX2 analytically ! ! D56 D(13,2,3,19) -73.7378 calculate D2E/DX2 analytically ! ! D57 D(13,2,3,21) -23.7433 calculate D2E/DX2 analytically ! ! D58 D(13,2,3,23) -22.4911 calculate D2E/DX2 analytically ! ! D59 D(14,2,3,4) 154.3262 calculate D2E/DX2 analytically ! ! D60 D(14,2,3,6) -52.966 calculate D2E/DX2 analytically ! ! D61 D(14,2,3,16) 21.0493 calculate D2E/DX2 analytically ! ! D62 D(14,2,3,17) 73.7301 calculate D2E/DX2 analytically ! ! D63 D(14,2,3,19) -0.0065 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,21) 49.9881 calculate D2E/DX2 analytically ! ! D65 D(14,2,3,23) 51.2403 calculate D2E/DX2 analytically ! ! D66 D(1,2,12,15) -31.4391 calculate D2E/DX2 analytically ! ! D67 D(1,2,12,16) 114.7191 calculate D2E/DX2 analytically ! ! D68 D(3,2,12,15) -146.1515 calculate D2E/DX2 analytically ! ! D69 D(3,2,12,16) 0.0067 calculate D2E/DX2 analytically ! ! D70 D(10,2,12,15) 3.0146 calculate D2E/DX2 analytically ! ! D71 D(10,2,12,16) 149.1728 calculate D2E/DX2 analytically ! ! D72 D(13,2,12,15) -57.3118 calculate D2E/DX2 analytically ! ! D73 D(13,2,12,16) 88.8464 calculate D2E/DX2 analytically ! ! D74 D(1,2,13,17) 107.7102 calculate D2E/DX2 analytically ! ! D75 D(1,2,13,18) -15.6966 calculate D2E/DX2 analytically ! ! D76 D(3,2,13,17) 0.0026 calculate D2E/DX2 analytically ! ! D77 D(3,2,13,18) -123.4043 calculate D2E/DX2 analytically ! ! D78 D(5,2,13,17) -132.9135 calculate D2E/DX2 analytically ! ! D79 D(5,2,13,18) 103.6796 calculate D2E/DX2 analytically ! ! D80 D(10,2,13,17) -156.1912 calculate D2E/DX2 analytically ! ! D81 D(10,2,13,18) 80.402 calculate D2E/DX2 analytically ! ! D82 D(12,2,13,17) -92.0282 calculate D2E/DX2 analytically ! ! D83 D(12,2,13,18) 144.5649 calculate D2E/DX2 analytically ! ! D84 D(14,2,13,17) -100.2081 calculate D2E/DX2 analytically ! ! D85 D(14,2,13,18) 136.385 calculate D2E/DX2 analytically ! ! D86 D(2,3,4,7) 174.945 calculate D2E/DX2 analytically ! ! D87 D(2,3,4,9) -5.5468 calculate D2E/DX2 analytically ! ! D88 D(6,3,4,7) 20.0795 calculate D2E/DX2 analytically ! ! D89 D(6,3,4,9) -160.4123 calculate D2E/DX2 analytically ! ! D90 D(16,3,4,7) -77.2465 calculate D2E/DX2 analytically ! ! D91 D(16,3,4,9) 102.2617 calculate D2E/DX2 analytically ! ! D92 D(17,3,4,7) -97.8139 calculate D2E/DX2 analytically ! ! D93 D(17,3,4,9) 81.6943 calculate D2E/DX2 analytically ! ! D94 D(19,3,4,7) -49.8538 calculate D2E/DX2 analytically ! ! D95 D(19,3,4,9) 129.6544 calculate D2E/DX2 analytically ! ! D96 D(21,3,4,7) -74.224 calculate D2E/DX2 analytically ! ! D97 D(21,3,4,9) 105.2842 calculate D2E/DX2 analytically ! ! D98 D(23,3,4,7) -52.4374 calculate D2E/DX2 analytically ! ! D99 D(23,3,4,9) 127.0708 calculate D2E/DX2 analytically ! ! D100 D(2,3,16,12) 0.0067 calculate D2E/DX2 analytically ! ! D101 D(2,3,16,20) 146.1761 calculate D2E/DX2 analytically ! ! D102 D(4,3,16,12) -114.7052 calculate D2E/DX2 analytically ! ! D103 D(4,3,16,20) 31.4642 calculate D2E/DX2 analytically ! ! D104 D(17,3,16,12) -88.8417 calculate D2E/DX2 analytically ! ! D105 D(17,3,16,20) 57.3277 calculate D2E/DX2 analytically ! ! D106 D(23,3,16,12) -149.1695 calculate D2E/DX2 analytically ! ! D107 D(23,3,16,20) -3.0001 calculate D2E/DX2 analytically ! ! D108 D(2,3,17,13) 0.0026 calculate D2E/DX2 analytically ! ! D109 D(2,3,17,22) 123.4105 calculate D2E/DX2 analytically ! ! D110 D(4,3,17,13) -107.7031 calculate D2E/DX2 analytically ! ! D111 D(4,3,17,22) 15.7048 calculate D2E/DX2 analytically ! ! D112 D(6,3,17,13) 132.9213 calculate D2E/DX2 analytically ! ! D113 D(6,3,17,22) -103.6708 calculate D2E/DX2 analytically ! ! D114 D(16,3,17,13) 92.027 calculate D2E/DX2 analytically ! ! D115 D(16,3,17,22) -144.5651 calculate D2E/DX2 analytically ! ! D116 D(19,3,17,13) 100.2049 calculate D2E/DX2 analytically ! ! D117 D(19,3,17,22) -136.3872 calculate D2E/DX2 analytically ! ! D118 D(23,3,17,13) 156.1905 calculate D2E/DX2 analytically ! ! D119 D(23,3,17,22) -80.4016 calculate D2E/DX2 analytically ! ! D120 D(3,4,9,1) 9.1653 calculate D2E/DX2 analytically ! ! D121 D(7,4,9,1) -171.2728 calculate D2E/DX2 analytically ! ! D122 D(2,5,11,12) 115.4491 calculate D2E/DX2 analytically ! ! D123 D(3,6,16,21) 55.6396 calculate D2E/DX2 analytically ! ! D124 D(10,11,12,14) -46.1074 calculate D2E/DX2 analytically ! ! D125 D(10,11,12,15) 68.5048 calculate D2E/DX2 analytically ! ! D126 D(10,11,12,16) -171.2821 calculate D2E/DX2 analytically ! ! D127 D(13,11,12,14) 158.679 calculate D2E/DX2 analytically ! ! D128 D(13,11,12,15) -86.7088 calculate D2E/DX2 analytically ! ! D129 D(13,11,12,16) 33.5043 calculate D2E/DX2 analytically ! ! D130 D(5,11,13,17) 67.3791 calculate D2E/DX2 analytically ! ! D131 D(5,11,13,18) -98.0892 calculate D2E/DX2 analytically ! ! D132 D(10,11,13,17) 169.9734 calculate D2E/DX2 analytically ! ! D133 D(10,11,13,18) 4.5051 calculate D2E/DX2 analytically ! ! D134 D(12,11,13,17) -35.3907 calculate D2E/DX2 analytically ! ! D135 D(12,11,13,18) 159.141 calculate D2E/DX2 analytically ! ! D136 D(2,12,16,3) -0.0033 calculate D2E/DX2 analytically ! ! D137 D(2,12,16,6) 17.9051 calculate D2E/DX2 analytically ! ! D138 D(2,12,16,19) 76.1418 calculate D2E/DX2 analytically ! ! D139 D(2,12,16,20) -167.55 calculate D2E/DX2 analytically ! ! D140 D(2,12,16,21) -48.6703 calculate D2E/DX2 analytically ! ! D141 D(5,12,16,3) -17.9131 calculate D2E/DX2 analytically ! ! D142 D(5,12,16,6) -0.0047 calculate D2E/DX2 analytically ! ! D143 D(5,12,16,19) 58.232 calculate D2E/DX2 analytically ! ! D144 D(5,12,16,20) 174.5402 calculate D2E/DX2 analytically ! ! D145 D(5,12,16,21) -66.58 calculate D2E/DX2 analytically ! ! D146 D(11,12,16,3) 48.6643 calculate D2E/DX2 analytically ! ! D147 D(11,12,16,6) 66.5727 calculate D2E/DX2 analytically ! ! D148 D(11,12,16,19) 124.8094 calculate D2E/DX2 analytically ! ! D149 D(11,12,16,20) -118.8824 calculate D2E/DX2 analytically ! ! D150 D(11,12,16,21) -0.0026 calculate D2E/DX2 analytically ! ! D151 D(14,12,16,3) -76.1485 calculate D2E/DX2 analytically ! ! D152 D(14,12,16,6) -58.2401 calculate D2E/DX2 analytically ! ! D153 D(14,12,16,19) -0.0034 calculate D2E/DX2 analytically ! ! D154 D(14,12,16,20) 116.3048 calculate D2E/DX2 analytically ! ! D155 D(14,12,16,21) -124.8155 calculate D2E/DX2 analytically ! ! D156 D(15,12,16,3) 167.5433 calculate D2E/DX2 analytically ! ! D157 D(15,12,16,6) -174.5483 calculate D2E/DX2 analytically ! ! D158 D(15,12,16,19) -116.3116 calculate D2E/DX2 analytically ! ! D159 D(15,12,16,20) -0.0034 calculate D2E/DX2 analytically ! ! D160 D(15,12,16,21) 118.8764 calculate D2E/DX2 analytically ! ! D161 D(2,13,17,3) -0.0013 calculate D2E/DX2 analytically ! ! D162 D(2,13,17,21) 45.5473 calculate D2E/DX2 analytically ! ! D163 D(2,13,17,22) -119.9649 calculate D2E/DX2 analytically ! ! D164 D(11,13,17,3) -45.5523 calculate D2E/DX2 analytically ! ! D165 D(11,13,17,21) -0.0037 calculate D2E/DX2 analytically ! ! D166 D(11,13,17,22) -165.516 calculate D2E/DX2 analytically ! ! D167 D(18,13,17,3) 119.963 calculate D2E/DX2 analytically ! ! D168 D(18,13,17,21) 165.5116 calculate D2E/DX2 analytically ! ! D169 D(18,13,17,22) -0.0007 calculate D2E/DX2 analytically ! ! D170 D(12,16,21,17) -33.5015 calculate D2E/DX2 analytically ! ! D171 D(12,16,21,23) 171.2912 calculate D2E/DX2 analytically ! ! D172 D(19,16,21,17) -158.676 calculate D2E/DX2 analytically ! ! D173 D(19,16,21,23) 46.1168 calculate D2E/DX2 analytically ! ! D174 D(20,16,21,17) 86.7122 calculate D2E/DX2 analytically ! ! D175 D(20,16,21,23) -68.4951 calculate D2E/DX2 analytically ! ! D176 D(13,17,21,6) -67.3849 calculate D2E/DX2 analytically ! ! D177 D(13,17,21,16) 35.3946 calculate D2E/DX2 analytically ! ! D178 D(13,17,21,23) -169.9762 calculate D2E/DX2 analytically ! ! D179 D(22,17,21,6) 98.0804 calculate D2E/DX2 analytically ! ! D180 D(22,17,21,16) -159.1401 calculate D2E/DX2 analytically ! ! D181 D(22,17,21,23) -4.511 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002086 0.028182 -0.014678 2 6 0 0.015181 0.077268 1.463946 3 6 0 1.348232 0.077498 1.871491 4 6 0 2.185913 0.028584 0.652941 5 1 0 -0.823949 0.501358 1.998753 6 1 0 1.744695 0.501945 2.784005 7 8 0 3.378249 0.092382 0.517136 8 8 0 -0.910493 0.091591 -0.794010 9 8 0 1.326419 -0.128399 -0.440993 10 1 0 -1.804182 -1.861978 1.453497 11 6 0 -0.801962 -2.003374 1.851249 12 6 0 -0.648692 -1.907449 3.355489 13 6 0 0.118589 -2.739535 1.112186 14 1 0 -1.180903 -1.031281 3.740781 15 1 0 -1.159764 -2.778545 3.786403 16 6 0 0.841433 -1.907005 3.811127 17 6 0 1.460347 -2.739208 1.522473 18 1 0 -0.142717 -3.101337 0.121394 19 1 0 1.066701 -1.030578 4.427983 20 1 0 1.024583 -2.777858 4.454366 21 6 0 1.809802 -2.002661 2.649849 22 1 0 2.231249 -3.100768 0.847317 23 1 0 2.863021 -1.860806 2.880633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479496 0.000000 3 C 2.317795 1.393957 0.000000 4 C 2.283598 2.317795 1.479515 0.000000 5 H 2.227136 1.081670 2.216805 3.330765 0.000000 6 H 3.330731 2.216783 1.081675 2.227145 2.685992 7 O 3.418396 3.493838 2.440382 1.201739 4.474474 8 O 1.201740 2.440377 3.493842 3.418387 2.823991 9 O 1.400043 2.321731 2.321734 1.400024 3.312557 10 H 2.998474 2.659110 3.724782 4.487313 2.616012 11 C 2.873220 2.268655 2.992285 3.806861 2.509167 12 C 3.940584 2.820951 3.182761 4.368864 2.770162 13 C 2.990594 2.840564 3.166108 3.485286 3.489665 14 H 4.077425 2.800621 3.334691 4.689725 2.347565 15 H 4.865781 3.863932 4.256044 5.375138 3.750497 16 C 4.368780 3.182655 2.820867 3.940593 3.443604 17 C 3.485370 3.166144 2.840460 2.990519 3.993259 18 H 3.135821 3.454115 3.923106 3.937191 4.119219 19 H 4.689522 3.334447 2.800490 4.077426 3.438392 20 H 5.375102 4.255967 3.863813 4.865762 4.494481 21 C 3.806819 2.992179 2.268469 2.873162 3.691975 22 H 3.937326 3.923150 3.453987 3.135711 4.861620 23 H 4.487321 3.724691 2.658942 2.998480 4.466685 6 7 8 9 10 6 H 0.000000 7 O 2.823992 0.000000 8 O 4.474439 4.484687 0.000000 9 O 3.312537 2.275250 2.275256 0.000000 10 H 4.466868 5.617284 3.109083 4.049080 0.000000 11 C 3.692170 4.862737 3.376100 3.646903 1.087495 12 C 3.443846 5.317125 4.613355 4.634582 2.225939 13 C 3.993293 4.358810 3.564809 3.269441 2.140945 14 H 3.438797 5.695645 4.679561 4.958739 2.512012 15 H 4.494696 6.286803 5.411100 5.574518 2.588015 16 C 2.770181 4.613389 5.317040 4.634563 3.543970 17 C 3.489611 3.564681 4.358944 3.269473 3.381041 18 H 4.861632 4.770080 3.409140 3.363480 2.463934 19 H 2.347544 4.679638 5.695417 4.958660 4.216725 20 H 3.750437 5.411081 6.286788 5.574520 4.224449 21 C 2.509041 3.376048 4.862722 3.646892 3.809453 22 H 4.119106 3.408935 4.770289 3.363546 4.264593 23 H 2.615832 3.109103 5.617318 4.049145 4.880523 11 12 13 14 15 11 C 0.000000 12 C 1.515069 0.000000 13 C 1.391244 2.512667 0.000000 14 H 2.158447 1.095157 3.393570 0.000000 15 H 2.115121 1.098039 2.964312 1.747987 0.000000 16 C 2.559523 1.558229 2.915457 2.204922 2.182883 17 C 2.401580 2.915445 1.403086 3.848910 3.462934 18 H 2.152330 3.484358 1.086670 4.296850 3.817181 19 H 3.328332 2.204930 3.848891 2.350313 2.902440 20 H 3.272967 2.182886 3.463013 2.902396 2.284195 21 C 2.731130 2.559528 2.401581 3.328367 3.272930 22 H 3.378242 4.001124 2.159625 4.929269 4.499002 23 H 3.809469 3.543979 3.381047 4.216786 4.224389 16 17 18 19 20 16 C 0.000000 17 C 2.512679 0.000000 18 H 4.001139 2.159624 0.000000 19 H 1.095163 3.393577 4.929244 0.000000 20 H 1.098037 2.964352 4.499097 1.747987 0.000000 21 C 1.515076 1.391258 3.378240 2.158450 2.115131 22 H 3.484369 1.086669 2.482475 4.296863 3.817213 23 H 2.225932 2.140954 4.264596 2.512038 2.587948 21 22 23 21 C 0.000000 22 H 2.152343 0.000000 23 H 1.087499 2.463943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508645 1.141830 -0.206619 2 6 0 -0.381922 0.696977 -1.056036 3 6 0 -0.381929 -0.696981 -1.056006 4 6 0 -1.508693 -1.141768 -0.206577 5 1 0 -0.005611 1.342995 -1.837739 6 1 0 -0.005741 -1.342997 -1.837777 7 8 0 -1.937042 -2.242305 0.015935 8 8 0 -1.936972 2.242381 0.015871 9 8 0 -2.069636 0.000042 0.377957 10 1 0 1.158252 2.440240 0.232284 11 6 0 1.311034 1.365545 0.298111 12 6 0 2.397391 0.779144 -0.580181 13 6 0 0.934361 0.701441 1.461143 14 1 0 2.323704 1.175290 -1.598516 15 1 0 3.357105 1.142049 -0.189106 16 6 0 2.397332 -0.779084 -0.580340 17 6 0 0.934361 -0.701646 1.461050 18 1 0 0.428567 1.241082 2.257266 19 1 0 2.323555 -1.175023 -1.598757 20 1 0 3.357038 -1.142146 -0.189398 21 6 0 1.310966 -1.365585 0.297886 22 1 0 0.428578 -1.241393 2.257107 23 1 0 1.158223 -2.440283 0.231940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240104 0.8476308 0.6466682 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3462291519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=274985742. SCF Done: E(RB3LYP) = -612.683396836 A.U. after 1 cycles Convg = 0.8365D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.71D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.98D-15 1.10D-08. Inverted reduced A of dimension 412 with in-core refinement. Isotropic polarizability for W= 0.000000 110.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14545 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20930 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53479 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01826 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09716 0.10258 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30571 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45557 0.46120 Alpha virt. eigenvalues -- 0.48480 0.49903 0.52378 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56249 0.57121 0.59321 0.61787 Alpha virt. eigenvalues -- 0.62009 0.63277 0.64373 0.65597 0.67822 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72982 0.75265 0.77416 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82094 0.82293 Alpha virt. eigenvalues -- 0.82947 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89302 0.90772 0.92056 Alpha virt. eigenvalues -- 0.94368 0.94387 0.97256 0.99757 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04430 1.07562 1.07798 1.08166 Alpha virt. eigenvalues -- 1.14938 1.15944 1.18248 1.19677 1.23764 Alpha virt. eigenvalues -- 1.24272 1.31784 1.35054 1.35630 1.37406 Alpha virt. eigenvalues -- 1.38491 1.40373 1.43687 1.45297 1.48592 Alpha virt. eigenvalues -- 1.50209 1.51614 1.52378 1.61580 1.63362 Alpha virt. eigenvalues -- 1.69143 1.71426 1.72023 1.73006 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79643 1.80456 1.82030 Alpha virt. eigenvalues -- 1.82443 1.84872 1.85987 1.86523 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98627 2.01073 Alpha virt. eigenvalues -- 2.04058 2.05345 2.07175 2.08678 2.08809 Alpha virt. eigenvalues -- 2.13508 2.14458 2.22477 2.22560 2.26001 Alpha virt. eigenvalues -- 2.26695 2.29475 2.29541 2.31461 2.37115 Alpha virt. eigenvalues -- 2.37559 2.38757 2.41445 2.42269 2.46727 Alpha virt. eigenvalues -- 2.52133 2.57991 2.58157 2.62349 2.64348 Alpha virt. eigenvalues -- 2.65795 2.67076 2.67363 2.69209 2.69763 Alpha virt. eigenvalues -- 2.72637 2.81353 2.83418 2.89749 2.92082 Alpha virt. eigenvalues -- 2.99338 3.03256 3.08485 3.14577 3.23700 Alpha virt. eigenvalues -- 4.03883 4.09574 4.10944 4.17760 4.30261 Alpha virt. eigenvalues -- 4.34158 4.40746 4.41727 4.50906 4.54849 Alpha virt. eigenvalues -- 4.55469 4.74078 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305757 0.325417 -0.030444 -0.025551 -0.026623 0.003712 2 C 0.325417 5.397000 0.368538 -0.030447 0.356125 -0.030384 3 C -0.030444 0.368538 5.397042 0.325393 -0.030385 0.356124 4 C -0.025551 -0.030447 0.325393 4.305770 0.003713 -0.026621 5 H -0.026623 0.356125 -0.030385 0.003713 0.527686 -0.002603 6 H 0.003712 -0.030384 0.356124 -0.026621 -0.002603 0.527682 7 O 0.000059 0.003663 -0.074183 0.610140 -0.000034 0.000419 8 O 0.610144 -0.074183 0.003663 0.000059 0.000419 -0.000034 9 O 0.215549 -0.099416 -0.099420 0.215563 0.002655 0.002655 10 H -0.000206 -0.013631 0.001415 -0.000021 -0.000241 -0.000042 11 C -0.005485 0.100616 -0.018682 0.000233 -0.009878 0.000943 12 C 0.000741 -0.012736 -0.010359 0.000133 -0.003138 -0.000388 13 C -0.002566 -0.003726 -0.029996 -0.000911 0.000292 0.000617 14 H 0.000255 -0.005208 0.001199 -0.000019 0.004557 -0.000242 15 H -0.000028 0.002100 0.000187 0.000002 0.000061 0.000014 16 C 0.000133 -0.010361 -0.012746 0.000742 -0.000388 -0.003140 17 C -0.000911 -0.030001 -0.003735 -0.002566 0.000617 0.000292 18 H 0.001549 0.000664 -0.000076 -0.000066 -0.000073 0.000007 19 H -0.000019 0.001199 -0.005209 0.000256 -0.000242 0.004558 20 H 0.000002 0.000187 0.002101 -0.000028 0.000014 0.000061 21 C 0.000233 -0.018689 0.100639 -0.005492 0.000943 -0.009884 22 H -0.000066 -0.000077 0.000664 0.001550 0.000007 -0.000073 23 H -0.000021 0.001415 -0.013635 -0.000207 -0.000042 -0.000242 7 8 9 10 11 12 1 C 0.000059 0.610144 0.215549 -0.000206 -0.005485 0.000741 2 C 0.003663 -0.074183 -0.099416 -0.013631 0.100616 -0.012736 3 C -0.074183 0.003663 -0.099420 0.001415 -0.018682 -0.010359 4 C 0.610140 0.000059 0.215563 -0.000021 0.000233 0.000133 5 H -0.000034 0.000419 0.002655 -0.000241 -0.009878 -0.003138 6 H 0.000419 -0.000034 0.002655 -0.000042 0.000943 -0.000388 7 O 7.984593 -0.000027 -0.065075 0.000000 0.000023 0.000000 8 O -0.000027 7.984594 -0.065075 0.002774 -0.002595 0.000089 9 O -0.065075 -0.065075 8.360668 0.000070 -0.002027 -0.000007 10 H 0.000000 0.002774 0.000070 0.559477 0.364728 -0.045644 11 C 0.000023 -0.002595 -0.002027 0.364728 4.989167 0.372821 12 C 0.000000 0.000089 -0.000007 -0.045644 0.372821 5.061516 13 C 0.000144 -0.002273 0.003590 -0.038226 0.546498 -0.031222 14 H 0.000000 0.000004 0.000000 -0.001301 -0.033834 0.364445 15 H 0.000000 -0.000001 0.000000 -0.000718 -0.035601 0.375139 16 C 0.000089 0.000000 -0.000007 0.004711 -0.031955 0.327546 17 C -0.002273 0.000144 0.003590 0.006671 -0.042802 -0.028367 18 H 0.000002 0.000299 -0.000305 -0.006575 -0.047012 0.005056 19 H 0.000004 0.000000 0.000000 -0.000143 0.001400 -0.029468 20 H -0.000001 0.000000 0.000000 -0.000094 0.001682 -0.032130 21 C -0.002594 0.000023 -0.002026 0.000227 -0.021651 -0.031956 22 H 0.000299 0.000002 -0.000305 -0.000121 0.005500 -0.000087 23 H 0.002774 0.000000 0.000070 -0.000004 0.000227 0.004711 13 14 15 16 17 18 1 C -0.002566 0.000255 -0.000028 0.000133 -0.000911 0.001549 2 C -0.003726 -0.005208 0.002100 -0.010361 -0.030001 0.000664 3 C -0.029996 0.001199 0.000187 -0.012746 -0.003735 -0.000076 4 C -0.000911 -0.000019 0.000002 0.000742 -0.002566 -0.000066 5 H 0.000292 0.004557 0.000061 -0.000388 0.000617 -0.000073 6 H 0.000617 -0.000242 0.000014 -0.003140 0.000292 0.000007 7 O 0.000144 0.000000 0.000000 0.000089 -0.002273 0.000002 8 O -0.002273 0.000004 -0.000001 0.000000 0.000144 0.000299 9 O 0.003590 0.000000 0.000000 -0.000007 0.003590 -0.000305 10 H -0.038226 -0.001301 -0.000718 0.004711 0.006671 -0.006575 11 C 0.546498 -0.033834 -0.035601 -0.031955 -0.042802 -0.047012 12 C -0.031222 0.364445 0.375139 0.327546 -0.028367 0.005056 13 C 4.895939 0.003594 -0.005806 -0.028368 0.512239 0.372193 14 H 0.003594 0.587043 -0.037924 -0.029468 0.000743 -0.000151 15 H -0.005806 -0.037924 0.570721 -0.032132 0.001668 -0.000088 16 C -0.028368 -0.029468 -0.032132 5.061525 -0.031220 -0.000087 17 C 0.512239 0.000743 0.001668 -0.031220 4.895963 -0.045390 18 H 0.372193 -0.000151 -0.000088 -0.000087 -0.045390 0.557660 19 H 0.000743 -0.009551 0.004233 0.364443 0.003594 0.000012 20 H 0.001667 0.004233 -0.011444 0.375139 -0.005805 -0.000002 21 C -0.042802 0.001401 0.001682 0.372816 0.546483 0.005500 22 H -0.045389 0.000012 -0.000002 0.005056 0.372193 -0.006169 23 H 0.006671 -0.000143 -0.000094 -0.045644 -0.038226 -0.000121 19 20 21 22 23 1 C -0.000019 0.000002 0.000233 -0.000066 -0.000021 2 C 0.001199 0.000187 -0.018689 -0.000077 0.001415 3 C -0.005209 0.002101 0.100639 0.000664 -0.013635 4 C 0.000256 -0.000028 -0.005492 0.001550 -0.000207 5 H -0.000242 0.000014 0.000943 0.000007 -0.000042 6 H 0.004558 0.000061 -0.009884 -0.000073 -0.000242 7 O 0.000004 -0.000001 -0.002594 0.000299 0.002774 8 O 0.000000 0.000000 0.000023 0.000002 0.000000 9 O 0.000000 0.000000 -0.002026 -0.000305 0.000070 10 H -0.000143 -0.000094 0.000227 -0.000121 -0.000004 11 C 0.001400 0.001682 -0.021651 0.005500 0.000227 12 C -0.029468 -0.032130 -0.031956 -0.000087 0.004711 13 C 0.000743 0.001667 -0.042802 -0.045389 0.006671 14 H -0.009551 0.004233 0.001401 0.000012 -0.000143 15 H 0.004233 -0.011444 0.001682 -0.000002 -0.000094 16 C 0.364443 0.375139 0.372816 0.005056 -0.045644 17 C 0.003594 -0.005805 0.546483 0.372193 -0.038226 18 H 0.000012 -0.000002 0.005500 -0.006169 -0.000121 19 H 0.587052 -0.037925 -0.033838 -0.000151 -0.001300 20 H -0.037925 0.570717 -0.035598 -0.000088 -0.000719 21 C -0.033838 -0.035598 4.989193 -0.047011 0.364727 22 H -0.000151 -0.000088 -0.047011 0.557656 -0.006575 23 H -0.001300 -0.000719 0.364727 -0.006575 0.559483 Mulliken atomic charges: 1 1 C 0.628365 2 C -0.228068 3 C -0.228095 4 C 0.628374 5 H 0.176560 6 H 0.176569 7 O -0.458020 8 O -0.458023 9 O -0.470747 10 H 0.166895 11 C -0.132316 12 C -0.286694 13 C -0.112903 14 H 0.150357 15 H 0.168032 16 C -0.286682 17 C -0.112900 18 H 0.163174 19 H 0.150352 20 H 0.168031 21 C -0.132326 22 H 0.163175 23 H 0.166892 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628365 2 C -0.051508 3 C -0.051526 4 C 0.628374 7 O -0.458020 8 O -0.458023 9 O -0.470747 11 C 0.034579 12 C 0.031695 13 C 0.050271 16 C 0.031701 17 C 0.050275 21 C 0.034566 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.079639 2 C -0.140866 3 C -0.140745 4 C 1.079581 5 H 0.043487 6 H 0.043475 7 O -0.706639 8 O -0.706662 9 O -0.752003 10 H 0.003847 11 C 0.114497 12 C 0.074780 13 C -0.096277 14 H -0.020092 15 H -0.024415 16 C 0.074798 17 C -0.096268 18 H 0.048042 19 H -0.020098 20 H -0.024413 21 C 0.114440 22 H 0.048046 23 H 0.003847 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.079639 2 C -0.097379 3 C -0.097270 4 C 1.079581 5 H 0.000000 6 H 0.000000 7 O -0.706639 8 O -0.706662 9 O -0.752003 10 H 0.000000 11 C 0.118344 12 C 0.030273 13 C -0.048236 14 H 0.000000 15 H 0.000000 16 C 0.030287 17 C -0.048222 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.118287 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1920.0513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9143 Y= -0.0002 Z= -1.5517 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1767 YY= -82.0841 ZZ= -69.1596 XY= 0.0004 XZ= 0.6982 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7032 YY= -4.6107 ZZ= 8.3139 XY= 0.0004 XZ= 0.6982 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7878 YYY= -0.0015 ZZZ= 1.7550 XYY= 27.6202 XXY= 0.0008 XXZ= -9.5798 XZZ= -7.9231 YZZ= -0.0001 YYZ= -1.0023 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.8875 YYYY= -846.9288 ZZZZ= -371.7775 XXXY= -0.0011 XXXZ= 3.5481 YYYX= 0.0029 YYYZ= 0.0017 ZZZX= -14.3553 ZZZY= -0.0003 XXYY= -393.5051 XXZZ= -282.8307 YYZZ= -183.2156 XXYZ= 0.0014 YYXZ= -1.2245 ZZXY= 0.0011 N-N= 8.133462291519D+02 E-N=-3.054063179571D+03 KE= 6.071000714919D+02 Exact polarizability: 116.722 -0.001 120.942 1.899 0.000 93.080 Approx polarizability: 182.096 -0.004 232.707 16.767 -0.003 170.749 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 --- -446.8477 -14.0772 -0.0001 0.0007 0.0011 4.7889 Low frequencies --- 11.5208 59.7086 118.3288 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -446.8471 59.6961 118.3070 Red. masses -- 7.5750 4.5328 6.0176 Frc consts -- 0.8912 0.0095 0.0496 IR Inten -- 1.4538 1.2850 0.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.01 0.03 -0.10 0.10 -0.05 0.02 2 6 0.27 0.08 0.25 0.01 -0.05 -0.04 0.04 -0.15 -0.02 3 6 0.27 -0.08 0.25 -0.01 -0.05 0.04 -0.04 -0.15 0.02 4 6 0.04 -0.01 0.02 -0.01 0.03 0.10 -0.10 -0.05 -0.02 5 1 -0.13 -0.07 -0.08 0.08 -0.10 -0.04 0.03 -0.20 -0.07 6 1 -0.13 0.07 -0.08 -0.08 -0.10 0.04 -0.03 -0.20 0.07 7 8 -0.01 0.00 -0.01 0.00 0.04 0.20 -0.28 0.00 -0.10 8 8 -0.01 0.00 -0.01 0.00 0.04 -0.20 0.28 0.00 0.10 9 8 0.01 0.00 -0.03 0.00 0.07 0.00 0.00 0.00 0.00 10 1 -0.16 -0.07 -0.14 -0.12 -0.03 0.23 -0.32 0.00 -0.14 11 6 -0.28 -0.09 -0.24 -0.05 -0.03 0.15 -0.18 0.02 -0.08 12 6 -0.01 0.00 -0.01 0.01 0.11 0.12 -0.04 0.12 0.03 13 6 -0.01 -0.06 0.02 -0.04 -0.16 0.07 -0.10 0.04 -0.04 14 1 0.13 -0.01 -0.02 0.08 0.27 0.18 0.07 0.15 0.03 15 1 -0.10 0.02 0.17 -0.02 0.04 0.25 -0.11 0.16 0.17 16 6 -0.01 0.00 -0.01 -0.01 0.11 -0.12 0.04 0.12 -0.03 17 6 -0.01 0.06 0.02 0.04 -0.16 -0.07 0.10 0.04 0.04 18 1 0.23 0.01 0.12 -0.09 -0.27 0.11 -0.19 0.01 -0.08 19 1 0.13 0.01 -0.02 -0.08 0.27 -0.18 -0.07 0.15 -0.03 20 1 -0.10 -0.02 0.17 0.02 0.04 -0.25 0.11 0.16 -0.17 21 6 -0.28 0.09 -0.24 0.05 -0.03 -0.15 0.18 0.02 0.08 22 1 0.23 -0.01 0.12 0.09 -0.27 -0.11 0.19 0.01 0.08 23 1 -0.16 0.07 -0.14 0.12 -0.03 -0.23 0.32 0.00 0.14 4 5 6 A A A Frequencies -- 126.0962 164.5833 175.4650 Red. masses -- 6.9824 4.9219 15.1624 Frc consts -- 0.0654 0.0786 0.2750 IR Inten -- 4.0295 0.0019 2.3989 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 2 6 -0.03 0.00 -0.17 0.05 0.10 0.08 0.00 0.00 -0.03 3 6 -0.03 0.00 -0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 4 6 0.12 -0.01 0.01 0.04 0.07 -0.02 0.08 0.02 0.06 5 1 -0.06 0.01 -0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 6 1 -0.06 -0.01 -0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 7 8 0.21 -0.01 0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 8 8 0.21 0.01 0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 9 8 0.20 0.00 0.08 0.00 0.07 0.00 0.53 0.00 0.55 10 1 -0.15 -0.01 -0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 11 6 -0.14 0.00 -0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 12 6 -0.04 0.00 0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 13 6 -0.26 0.00 -0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 14 1 0.06 0.00 0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 15 1 -0.09 0.00 0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 16 6 -0.04 0.00 0.06 0.14 -0.05 0.08 0.00 0.00 0.02 17 6 -0.26 0.00 -0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 18 1 -0.36 0.00 -0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 19 1 0.06 0.00 0.06 0.23 -0.18 0.13 0.02 0.00 0.02 20 1 -0.09 0.00 0.17 0.19 0.16 0.15 -0.01 0.00 0.04 21 6 -0.14 0.00 -0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 22 1 -0.36 0.00 -0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 23 1 -0.15 0.01 -0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 7 8 9 A A A Frequencies -- 208.7923 242.3469 365.1748 Red. masses -- 1.9717 3.9030 3.2804 Frc consts -- 0.0506 0.1351 0.2577 IR Inten -- 1.0710 2.7886 0.1414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.06 0.00 0.04 0.03 0.00 0.05 2 6 0.02 0.03 0.03 -0.03 0.01 0.04 0.09 -0.01 0.15 3 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 0.09 0.01 0.15 4 6 0.02 0.01 -0.02 -0.06 0.00 0.04 0.03 0.00 0.05 5 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 0.11 0.00 0.18 6 1 0.01 0.04 -0.02 -0.07 0.01 0.00 0.11 0.00 0.18 7 8 0.05 0.00 0.00 -0.10 0.02 0.06 0.04 -0.02 -0.06 8 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 0.04 0.02 -0.06 9 8 0.00 0.00 0.00 -0.07 0.00 0.02 -0.05 0.00 0.02 10 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 0.17 0.03 0.08 11 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 0.10 0.02 0.05 12 6 0.09 -0.05 0.11 0.23 0.00 0.08 -0.03 0.00 -0.11 13 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 -0.17 0.00 -0.06 14 1 0.40 0.09 0.14 0.40 0.00 0.06 -0.23 0.00 -0.09 15 1 0.03 -0.22 0.42 0.15 0.02 0.25 0.04 0.01 -0.31 16 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 -0.03 0.00 -0.11 17 6 0.05 0.04 0.04 -0.07 0.00 -0.15 -0.17 0.00 -0.06 18 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 -0.36 0.01 -0.19 19 1 -0.40 0.09 -0.14 0.40 0.00 0.06 -0.23 0.00 -0.09 20 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 0.04 -0.01 -0.31 21 6 0.05 -0.02 0.07 0.08 0.01 -0.10 0.10 -0.02 0.05 22 1 0.11 0.05 0.08 -0.20 0.00 -0.23 -0.36 -0.01 -0.19 23 1 0.03 -0.02 0.13 0.10 0.00 -0.12 0.17 -0.03 0.08 10 11 12 A A A Frequencies -- 409.0732 414.8092 537.5198 Red. masses -- 9.1797 6.2805 4.5688 Frc consts -- 0.9051 0.6367 0.7778 IR Inten -- 7.9886 1.0997 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 0.12 -0.07 0.13 0.01 0.02 0.00 2 6 0.18 0.02 -0.07 0.25 0.03 0.29 0.02 -0.02 -0.01 3 6 0.18 -0.02 -0.07 -0.25 0.03 -0.29 -0.02 -0.02 0.01 4 6 0.08 0.02 -0.09 -0.12 -0.07 -0.13 -0.01 0.02 0.00 5 1 0.26 -0.01 -0.06 0.20 0.14 0.36 0.04 -0.04 -0.02 6 1 0.26 0.01 -0.06 -0.20 0.14 -0.36 -0.04 -0.04 0.02 7 8 -0.25 0.22 0.24 -0.03 -0.06 0.14 0.03 0.00 -0.02 8 8 -0.25 -0.22 0.24 0.03 -0.06 -0.14 -0.03 0.00 0.02 9 8 0.20 0.00 -0.24 0.00 -0.06 0.00 0.00 0.03 0.00 10 1 0.12 0.02 0.11 0.04 0.03 0.04 -0.05 -0.05 0.08 11 6 0.05 0.00 0.06 0.02 0.02 -0.03 0.13 -0.03 -0.08 12 6 -0.05 0.00 -0.07 0.04 0.08 -0.02 0.15 0.16 -0.11 13 6 -0.06 0.00 0.02 0.11 0.02 0.03 -0.06 -0.16 -0.20 14 1 -0.20 0.00 -0.05 0.02 0.06 -0.03 0.11 0.10 -0.13 15 1 0.02 0.00 -0.23 0.04 0.07 -0.03 0.21 0.10 -0.18 16 6 -0.05 0.00 -0.07 -0.04 0.08 0.02 -0.15 0.16 0.11 17 6 -0.06 0.00 0.02 -0.11 0.02 -0.03 0.06 -0.16 0.20 18 1 -0.10 0.02 -0.01 0.23 0.07 0.07 -0.23 -0.06 -0.38 19 1 -0.20 0.00 -0.05 -0.02 0.06 0.03 -0.11 0.10 0.13 20 1 0.02 0.00 -0.23 -0.04 0.07 0.03 -0.21 0.10 0.18 21 6 0.05 0.00 0.06 -0.02 0.02 0.03 -0.13 -0.03 0.08 22 1 -0.10 -0.02 -0.01 -0.23 0.07 -0.07 0.23 -0.06 0.38 23 1 0.12 -0.02 0.11 -0.04 0.03 -0.04 0.05 -0.05 -0.08 13 14 15 A A A Frequencies -- 552.2509 593.2001 600.6144 Red. masses -- 3.0965 6.0104 4.7772 Frc consts -- 0.5564 1.2461 1.0153 IR Inten -- 0.4114 0.1648 5.8978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.05 0.05 -0.08 0.05 0.15 0.11 -0.08 2 6 0.02 -0.04 -0.06 0.05 -0.03 0.05 0.20 -0.12 -0.02 3 6 -0.02 -0.04 0.06 0.05 0.03 0.05 -0.20 -0.12 0.02 4 6 0.01 0.03 0.05 0.05 0.08 0.05 -0.15 0.11 0.08 5 1 0.00 -0.15 -0.16 0.11 0.04 0.14 0.40 -0.33 -0.10 6 1 0.00 -0.15 0.16 0.11 -0.04 0.14 -0.40 -0.33 0.10 7 8 0.04 0.00 -0.05 0.01 0.09 -0.02 0.15 -0.06 -0.10 8 8 -0.04 0.00 0.05 0.01 -0.10 -0.02 -0.15 -0.06 0.10 9 8 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 0.13 0.00 10 1 -0.05 -0.04 0.02 -0.12 0.30 -0.01 0.00 0.01 -0.04 11 6 -0.07 -0.05 -0.10 -0.02 0.31 -0.01 0.01 0.02 0.06 12 6 0.02 0.08 -0.02 -0.16 0.06 0.13 -0.03 -0.04 0.01 13 6 0.23 -0.04 0.03 0.10 0.03 -0.21 -0.08 0.05 0.03 14 1 0.21 0.09 -0.03 0.08 -0.04 0.07 -0.15 -0.05 0.02 15 1 -0.06 0.06 0.19 -0.13 -0.11 0.21 0.01 0.00 -0.12 16 6 -0.02 0.08 0.02 -0.16 -0.06 0.13 0.03 -0.04 -0.01 17 6 -0.23 -0.04 -0.03 0.10 -0.03 -0.21 0.08 0.05 -0.03 18 1 0.48 0.04 0.13 0.06 -0.21 -0.07 -0.17 -0.01 0.01 19 1 -0.21 0.09 0.03 0.08 0.04 0.07 0.15 -0.05 -0.02 20 1 0.06 0.06 -0.19 -0.13 0.11 0.21 -0.01 0.00 0.12 21 6 0.07 -0.05 0.10 -0.02 -0.31 -0.01 -0.01 0.02 -0.06 22 1 -0.48 0.04 -0.13 0.06 0.21 -0.07 0.17 -0.01 -0.01 23 1 0.05 -0.04 -0.02 -0.12 -0.30 -0.01 0.00 0.01 0.04 16 17 18 A A A Frequencies -- 625.2192 717.7766 730.7715 Red. masses -- 9.3275 8.0404 4.1003 Frc consts -- 2.1482 2.4407 1.2901 IR Inten -- 3.6246 22.4897 17.4161 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 2 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 3 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 4 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 5 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 6 1 -0.26 -0.22 0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 7 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 8 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 9 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 10 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 11 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 12 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 13 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 14 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 15 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 16 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 17 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 18 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 19 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 20 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 21 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 22 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 23 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 19 20 21 A A A Frequencies -- 746.9203 759.7823 814.4074 Red. masses -- 1.2789 8.4080 1.2316 Frc consts -- 0.4204 2.8597 0.4813 IR Inten -- 15.5520 1.8854 30.7903 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.38 0.05 0.32 0.02 0.01 0.02 2 6 -0.01 -0.02 0.00 -0.13 0.05 -0.21 -0.02 -0.02 -0.01 3 6 -0.01 0.02 0.00 0.13 0.05 0.21 -0.02 0.02 -0.01 4 6 0.04 -0.02 0.04 -0.38 0.05 -0.32 0.02 -0.01 0.02 5 1 0.14 0.01 0.11 -0.28 0.11 -0.23 0.35 0.10 0.28 6 1 0.14 -0.01 0.11 0.28 0.11 0.23 0.34 -0.10 0.28 7 8 -0.02 -0.01 -0.01 0.08 -0.06 0.09 -0.01 0.00 0.00 8 8 -0.02 0.01 -0.01 -0.08 -0.06 -0.09 -0.01 0.00 0.00 9 8 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 10 1 -0.40 -0.11 -0.25 0.00 0.00 0.01 0.10 -0.04 0.02 11 6 -0.01 -0.03 0.00 -0.02 0.00 -0.02 0.01 -0.05 -0.01 12 6 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 -0.04 13 6 0.06 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 -0.01 14 1 -0.03 0.01 0.00 0.06 0.01 0.00 0.26 0.19 0.02 15 1 0.01 0.01 -0.02 -0.08 0.01 0.10 -0.11 -0.21 0.29 16 6 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.05 0.03 -0.04 17 6 0.06 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 -0.01 18 1 -0.41 -0.06 -0.23 0.07 0.00 0.01 0.13 0.08 0.03 19 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 0.26 -0.19 0.02 20 1 0.01 -0.01 -0.02 0.08 0.01 -0.10 -0.11 0.21 0.29 21 6 -0.01 0.03 0.00 0.02 0.00 0.02 0.01 0.05 -0.01 22 1 -0.41 0.06 -0.23 -0.07 0.00 -0.01 0.13 -0.08 0.03 23 1 -0.40 0.11 -0.25 0.00 0.00 -0.01 0.10 0.04 0.02 22 23 24 A A A Frequencies -- 838.6778 847.2039 863.7101 Red. masses -- 2.7125 1.5547 1.3075 Frc consts -- 1.1241 0.6575 0.5747 IR Inten -- 0.6510 0.5521 20.6335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.03 2 6 0.01 0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.01 -0.03 3 6 0.01 0.00 0.00 0.01 0.03 0.02 -0.02 0.01 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.03 5 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 0.34 0.13 0.27 6 1 -0.08 0.04 -0.08 0.00 0.04 0.00 0.34 -0.13 0.27 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 10 1 -0.26 0.09 0.12 -0.46 -0.16 -0.33 -0.14 0.01 -0.03 11 6 -0.05 0.11 0.05 0.02 -0.07 0.02 -0.05 0.02 -0.01 12 6 0.08 0.16 -0.14 0.07 0.02 0.00 0.07 0.03 0.01 13 6 -0.04 0.01 0.07 0.05 0.04 0.09 -0.04 0.01 -0.01 14 1 0.32 0.40 -0.07 -0.11 0.01 0.01 -0.14 -0.17 -0.06 15 1 0.06 -0.09 0.14 0.14 0.02 -0.16 0.07 0.25 -0.20 16 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 0.07 -0.03 0.01 17 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 -0.04 -0.01 -0.01 18 1 -0.05 -0.04 0.10 -0.26 -0.02 -0.06 0.27 0.03 0.17 19 1 0.32 -0.40 -0.07 0.11 0.01 -0.01 -0.14 0.17 -0.06 20 1 0.06 0.09 0.14 -0.14 0.02 0.16 0.07 -0.25 -0.20 21 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 -0.05 -0.02 -0.01 22 1 -0.05 0.04 0.10 0.26 -0.02 0.06 0.27 -0.03 0.17 23 1 -0.26 -0.09 0.12 0.46 -0.16 0.33 -0.14 -0.01 -0.03 25 26 27 A A A Frequencies -- 893.8415 902.5092 915.5011 Red. masses -- 8.3371 3.5756 2.5870 Frc consts -- 3.9245 1.7159 1.2775 IR Inten -- 4.5984 135.7771 13.1988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.04 0.04 0.12 -0.04 0.01 -0.05 -0.02 2 6 0.31 0.04 -0.28 -0.01 -0.02 -0.03 -0.06 0.01 0.01 3 6 0.31 -0.04 -0.28 0.01 -0.02 0.03 0.06 0.01 -0.01 4 6 -0.01 -0.08 0.04 -0.04 0.12 0.04 -0.01 -0.05 0.02 5 1 0.29 0.15 -0.22 0.49 0.02 0.25 0.18 0.19 0.29 6 1 0.29 -0.15 -0.22 -0.49 0.02 -0.25 -0.18 0.19 -0.29 7 8 -0.07 -0.08 0.03 0.01 0.09 0.00 -0.01 -0.06 -0.01 8 8 -0.07 0.08 0.03 -0.01 0.09 0.00 0.01 -0.06 0.01 9 8 -0.33 0.00 0.29 0.00 -0.33 0.00 0.00 0.17 0.00 10 1 0.06 0.01 0.05 0.01 -0.07 -0.09 0.09 -0.11 -0.11 11 6 0.00 0.00 0.00 0.04 -0.06 -0.01 0.08 -0.10 -0.01 12 6 -0.03 -0.01 0.00 -0.07 0.01 0.02 -0.11 0.03 0.07 13 6 0.03 -0.01 0.01 0.02 0.01 -0.04 0.03 0.03 -0.05 14 1 -0.01 0.02 0.01 -0.01 0.12 0.06 -0.14 0.21 0.14 15 1 -0.01 -0.08 0.00 -0.14 0.10 0.13 -0.18 0.16 0.14 16 6 -0.03 0.01 0.00 0.07 0.01 -0.02 0.11 0.03 -0.07 17 6 0.03 0.01 0.01 -0.02 0.01 0.04 -0.03 0.03 0.05 18 1 -0.17 -0.04 -0.08 0.01 0.12 -0.12 -0.02 0.21 -0.21 19 1 -0.01 -0.02 0.01 0.01 0.12 -0.06 0.14 0.21 -0.14 20 1 0.00 0.08 -0.01 0.14 0.10 -0.13 0.18 0.16 -0.14 21 6 0.00 0.00 0.00 -0.04 -0.06 0.01 -0.08 -0.10 0.01 22 1 -0.17 0.04 -0.08 -0.01 0.12 0.12 0.02 0.21 0.21 23 1 0.06 -0.01 0.05 -0.01 -0.07 0.09 -0.09 -0.11 0.11 28 29 30 A A A Frequencies -- 939.0787 983.4880 988.9975 Red. masses -- 1.4657 1.7899 1.2804 Frc consts -- 0.7616 1.0200 0.7379 IR Inten -- 0.2950 5.7687 4.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.01 -0.01 0.02 0.00 0.02 0.02 -0.02 0.01 3 6 0.07 -0.01 0.01 -0.02 0.00 -0.02 0.02 0.02 0.01 4 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.39 0.19 0.38 -0.10 -0.06 -0.09 -0.03 -0.18 -0.14 6 1 -0.39 0.19 -0.38 0.10 -0.06 0.09 -0.03 0.18 -0.14 7 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 -0.24 0.05 -0.01 -0.05 0.08 0.03 -0.35 -0.07 -0.41 11 6 -0.03 0.08 0.01 0.00 0.09 0.00 0.07 0.02 0.01 12 6 0.02 -0.03 -0.05 -0.07 -0.04 0.02 -0.02 -0.04 0.00 13 6 0.01 -0.03 0.00 0.13 -0.04 -0.02 -0.05 0.03 0.00 14 1 0.20 -0.12 -0.10 0.04 -0.04 0.01 0.01 0.01 0.02 15 1 0.01 -0.11 0.04 -0.09 -0.07 0.08 0.04 -0.17 -0.01 16 6 -0.02 -0.03 0.05 0.07 -0.04 -0.02 -0.02 0.04 0.00 17 6 -0.01 -0.03 0.00 -0.13 -0.04 0.02 -0.05 -0.03 0.00 18 1 0.04 -0.09 0.06 -0.51 -0.12 -0.37 0.28 0.11 0.16 19 1 -0.20 -0.12 0.10 -0.04 -0.04 -0.01 0.01 -0.01 0.02 20 1 -0.01 -0.11 -0.04 0.09 -0.07 -0.08 0.04 0.17 -0.01 21 6 0.03 0.08 -0.01 0.00 0.09 0.00 0.07 -0.02 0.01 22 1 -0.04 -0.09 -0.06 0.51 -0.12 0.37 0.27 -0.11 0.16 23 1 0.24 0.05 0.01 0.05 0.08 -0.03 -0.35 0.07 -0.41 31 32 33 A A A Frequencies -- 1024.4508 1029.0853 1053.1043 Red. masses -- 1.6594 2.6735 1.8129 Frc consts -- 1.0261 1.6681 1.1846 IR Inten -- 1.7078 2.4738 7.7514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 2 6 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 3 6 0.03 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 5 1 0.10 0.05 0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 6 1 -0.10 0.05 -0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.44 0.02 0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 11 6 -0.04 -0.07 -0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 12 6 0.04 0.03 -0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 13 6 0.00 0.05 0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 14 1 0.16 0.02 -0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 15 1 -0.02 0.03 0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 16 6 -0.04 0.03 0.08 0.04 0.15 -0.05 0.07 0.01 0.13 17 6 0.00 0.05 -0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 18 1 -0.37 -0.05 -0.07 -0.23 0.06 0.04 0.02 0.01 0.07 19 1 -0.16 0.02 0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 20 1 0.02 0.03 -0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 21 6 0.04 -0.07 0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 22 1 0.37 -0.05 0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 23 1 -0.44 0.02 -0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 34 35 36 A A A Frequencies -- 1063.0739 1084.0624 1114.5865 Red. masses -- 1.2494 2.4699 1.7506 Frc consts -- 0.8319 1.7102 1.2814 IR Inten -- 6.4620 35.3586 0.7816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.11 -0.09 0.13 0.00 0.00 0.00 2 6 0.03 0.07 -0.02 0.09 0.07 -0.11 0.00 0.00 0.00 3 6 0.03 -0.07 -0.02 -0.09 0.07 0.11 0.00 0.00 0.00 4 6 -0.03 0.01 0.01 0.11 -0.09 -0.13 0.00 0.00 0.00 5 1 -0.31 0.56 0.21 0.54 -0.28 -0.18 0.00 0.02 0.01 6 1 -0.31 -0.56 0.21 -0.54 -0.28 0.18 0.00 -0.02 0.01 7 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 8 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 9 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 10 1 -0.12 -0.03 -0.08 -0.05 -0.02 -0.04 0.26 0.03 -0.24 11 6 0.04 0.00 0.01 0.03 0.00 0.02 0.04 0.01 -0.07 12 6 -0.01 0.01 0.01 -0.04 0.00 -0.03 -0.04 0.11 0.03 13 6 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.10 0.05 14 1 -0.03 0.07 0.03 0.10 0.04 -0.03 -0.11 0.16 0.05 15 1 0.03 -0.08 -0.01 -0.07 -0.02 0.08 -0.10 0.27 0.06 16 6 -0.01 -0.01 0.01 0.04 0.00 0.03 -0.04 -0.11 0.03 17 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.10 0.05 18 1 0.05 -0.02 0.03 -0.01 0.01 0.01 0.03 0.44 -0.14 19 1 -0.03 -0.07 0.03 -0.10 0.04 0.03 -0.11 -0.16 0.05 20 1 0.03 0.08 -0.01 0.07 -0.02 -0.08 -0.10 -0.27 0.06 21 6 0.04 0.00 0.01 -0.03 0.00 -0.02 0.04 -0.01 -0.07 22 1 0.05 0.02 0.03 0.01 0.01 -0.01 0.03 -0.44 -0.14 23 1 -0.12 0.03 -0.08 0.05 -0.02 0.04 0.26 -0.03 -0.24 37 38 39 A A A Frequencies -- 1187.0415 1192.4197 1236.4109 Red. masses -- 1.1897 1.0424 1.1242 Frc consts -- 0.9877 0.8732 1.0126 IR Inten -- 1.0503 2.1000 19.0309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 5 1 0.03 0.01 0.03 -0.06 0.02 -0.01 -0.08 0.04 0.00 6 1 -0.03 0.01 -0.03 -0.06 -0.02 -0.01 -0.08 -0.04 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.28 0.05 -0.47 -0.25 -0.02 0.32 -0.02 -0.03 -0.12 11 6 0.03 0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 0.03 12 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.04 13 6 -0.01 -0.04 0.03 0.01 0.02 -0.01 -0.01 -0.02 0.00 14 1 -0.03 0.05 0.03 0.15 -0.27 -0.12 0.18 -0.23 -0.14 15 1 -0.04 0.11 0.01 -0.03 0.00 0.03 -0.29 0.43 0.24 16 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.04 17 6 0.01 -0.04 -0.03 0.01 -0.02 -0.01 -0.01 0.02 0.00 18 1 -0.07 -0.36 0.21 0.08 0.41 -0.23 -0.02 -0.18 0.10 19 1 0.03 0.06 -0.03 0.15 0.27 -0.12 0.18 0.23 -0.14 20 1 0.04 0.11 -0.01 -0.03 0.00 0.03 -0.29 -0.43 0.24 21 6 -0.03 0.04 0.06 0.00 0.00 0.02 0.04 0.01 0.03 22 1 0.07 -0.36 -0.21 0.08 -0.41 -0.23 -0.02 0.18 0.10 23 1 -0.28 0.05 0.47 -0.25 0.02 0.32 -0.02 0.03 -0.12 40 41 42 A A A Frequencies -- 1266.9172 1291.2827 1318.8349 Red. masses -- 7.5854 1.0895 1.9936 Frc consts -- 7.1734 1.0704 2.0430 IR Inten -- 254.4711 1.4108 3.5738 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 2 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 3 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 4 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 5 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 6 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 7 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 8 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 9 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 -0.04 0.01 -0.03 11 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 12 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.12 -0.04 13 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 14 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 -0.24 0.42 0.19 15 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 -0.16 0.29 0.13 16 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.12 -0.04 17 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 18 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 19 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.19 20 1 0.11 0.18 -0.09 0.18 0.49 -0.13 -0.16 -0.29 0.13 21 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 22 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 23 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.03 -0.01 -0.03 43 44 45 A A A Frequencies -- 1340.4173 1371.6514 1407.2700 Red. masses -- 1.8403 1.3195 1.5853 Frc consts -- 1.9481 1.4626 1.8498 IR Inten -- 0.5764 0.4855 2.6874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 4 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.01 6 1 0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 -0.03 0.01 7 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 -0.18 -0.05 0.32 11 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.07 -0.04 -0.08 12 6 -0.01 0.01 0.01 -0.05 0.08 0.04 -0.07 0.05 0.06 13 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.06 -0.01 14 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 0.12 -0.24 -0.06 15 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 0.08 -0.19 -0.09 16 6 0.01 0.01 -0.01 0.05 0.08 -0.04 0.07 0.05 -0.06 17 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.06 0.01 18 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 -0.06 -0.39 0.25 19 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 -0.12 -0.24 0.06 20 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 -0.08 -0.19 0.09 21 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.07 -0.04 0.08 22 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 0.06 -0.39 -0.25 23 1 0.01 0.00 0.00 -0.18 -0.01 0.27 0.18 -0.05 -0.32 46 47 48 A A A Frequencies -- 1436.7451 1482.4308 1516.1633 Red. masses -- 3.0447 1.9539 1.1119 Frc consts -- 3.7030 2.5299 1.5060 IR Inten -- 26.2675 3.3207 3.4208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 3 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.35 -0.15 -0.18 -0.06 0.03 0.07 0.01 0.00 0.00 6 1 0.35 0.15 -0.18 -0.06 -0.03 0.07 -0.01 0.00 0.00 7 8 0.02 0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 8 8 0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.22 0.03 0.14 -0.27 0.00 0.46 0.02 -0.01 -0.03 11 6 0.06 0.06 -0.05 0.08 0.01 -0.13 0.00 -0.01 0.02 12 6 0.00 -0.07 0.00 -0.01 -0.04 0.01 0.03 0.04 -0.03 13 6 -0.01 -0.07 0.04 -0.02 0.09 0.05 0.01 0.01 -0.03 14 1 -0.09 0.22 0.12 -0.12 0.14 0.10 -0.44 -0.22 -0.07 15 1 -0.14 0.24 0.06 -0.08 0.10 0.05 -0.07 -0.23 0.42 16 6 0.00 0.07 0.00 -0.01 0.04 0.02 -0.03 0.04 0.03 17 6 -0.01 0.07 0.04 -0.02 -0.09 0.05 -0.01 0.01 0.03 18 1 -0.01 0.09 -0.06 -0.08 -0.21 0.23 -0.01 -0.07 0.02 19 1 -0.09 -0.22 0.12 -0.12 -0.14 0.10 0.44 -0.22 0.07 20 1 -0.14 -0.24 0.06 -0.08 -0.10 0.05 0.07 -0.23 -0.42 21 6 0.06 -0.06 -0.05 0.08 -0.01 -0.13 0.00 -0.01 -0.02 22 1 -0.01 -0.09 -0.06 -0.08 0.21 0.23 0.01 -0.07 -0.02 23 1 -0.22 -0.03 0.14 -0.27 0.00 0.46 -0.02 -0.01 0.03 49 50 51 A A A Frequencies -- 1535.5458 1558.3249 1589.4330 Red. masses -- 1.3490 2.6190 3.3575 Frc consts -- 1.8741 3.7472 4.9974 IR Inten -- 7.8834 3.2360 9.4536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 3 6 0.00 0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 -0.05 0.02 0.05 0.03 -0.03 -0.10 -0.03 0.00 -0.02 6 1 -0.05 -0.02 0.05 0.03 0.03 -0.10 0.03 0.00 0.02 7 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 -0.03 -0.01 -0.08 0.08 0.17 -0.09 -0.23 11 6 0.01 0.02 -0.02 -0.03 -0.08 0.05 -0.09 -0.08 0.19 12 6 -0.04 -0.04 0.03 -0.03 0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.08 0.03 0.02 0.21 -0.07 0.08 0.11 -0.20 14 1 0.42 0.23 0.08 0.42 0.07 0.00 0.25 0.02 -0.04 15 1 0.05 0.25 -0.41 0.10 0.10 -0.35 0.04 0.08 -0.15 16 6 -0.04 0.04 0.03 -0.03 -0.01 0.02 -0.01 0.00 0.02 17 6 0.00 0.08 0.03 0.02 -0.21 -0.07 -0.08 0.11 0.20 18 1 0.02 0.08 -0.07 -0.03 -0.21 0.19 0.00 -0.44 0.11 19 1 0.42 -0.23 0.08 0.42 -0.07 0.00 -0.25 0.02 0.04 20 1 0.05 -0.25 -0.41 0.10 -0.10 -0.35 -0.04 0.08 0.15 21 6 0.01 -0.02 -0.02 -0.03 0.08 0.05 0.09 -0.08 -0.19 22 1 0.02 -0.08 -0.07 -0.03 0.21 0.19 0.00 -0.44 -0.11 23 1 -0.01 -0.02 -0.03 -0.01 0.08 0.08 -0.17 -0.09 0.23 52 53 54 A A A Frequencies -- 1853.8162 1913.3160 3034.2547 Red. masses -- 12.7584 12.5315 1.0701 Frc consts -- 25.8333 27.0288 5.8044 IR Inten -- 569.9865 271.5189 16.8768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.50 0.15 -0.23 0.53 0.13 0.00 0.00 0.00 2 6 0.03 -0.05 -0.03 0.04 -0.05 -0.02 0.00 0.00 0.00 3 6 -0.03 -0.05 0.03 0.04 0.05 -0.02 0.00 0.00 0.00 4 6 0.26 0.50 -0.15 -0.23 -0.53 0.13 0.00 0.00 0.00 5 1 -0.05 0.11 0.04 -0.06 0.12 0.03 0.00 0.00 0.00 6 1 0.05 0.11 -0.04 -0.06 -0.12 0.03 0.00 0.00 0.00 7 8 -0.14 -0.34 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 8 8 0.14 -0.34 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 10 1 -0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 11 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 -0.18 15 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 0.25 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 0.18 20 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 -0.25 21 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3050.4008 3075.8649 3095.1119 Red. masses -- 1.0664 1.0948 1.0977 Frc consts -- 5.8465 6.1026 6.1956 IR Inten -- 35.8982 9.0129 30.8973 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 15 1 0.57 0.20 0.24 0.16 0.06 0.05 0.23 0.09 0.08 16 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.63 0.05 0.23 0.61 20 1 0.57 -0.20 0.25 -0.16 0.06 -0.06 0.23 -0.09 0.08 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 58 59 60 A A A Frequencies -- 3185.3877 3189.8060 3200.6051 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4925 6.5262 6.5927 IR Inten -- 1.6293 1.0586 10.2611 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 6 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 1 0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.53 0.03 -0.10 0.64 -0.04 0.07 -0.45 0.03 11 6 -0.01 0.04 0.00 0.01 -0.06 0.00 -0.01 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.02 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.04 14 1 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.02 0.02 -0.04 18 1 -0.21 0.23 0.33 0.13 -0.14 -0.20 0.25 -0.26 -0.40 19 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.01 0.05 0.00 0.01 0.06 0.00 0.01 0.04 0.00 22 1 0.21 0.23 -0.34 0.12 0.14 -0.20 -0.25 -0.26 0.40 23 1 -0.08 -0.53 -0.03 -0.10 -0.64 -0.04 -0.07 -0.45 -0.03 61 62 63 A A A Frequencies -- 3212.0470 3250.5941 3264.9661 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6696 6.7821 6.9021 IR Inten -- 5.6955 0.8542 0.6269 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 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.25 -0.42 0.50 -0.25 -0.42 0.50 6 1 0.00 0.00 0.00 0.26 -0.42 -0.51 -0.25 0.42 0.50 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 11 6 0.00 -0.02 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 0.00 0.00 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.01 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.449192129.159422790.83047 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04068 0.03104 Rotational constants (GHZ): 1.22401 0.84763 0.64667 1 imaginary frequencies ignored. Zero-point vibrational energy 475881.9 (Joules/Mol) 113.73850 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.89 170.22 181.42 236.80 252.45 (Kelvin) 300.41 348.68 525.40 588.56 596.82 773.37 794.56 853.48 864.15 899.55 1032.72 1051.42 1074.65 1093.16 1171.75 1206.67 1218.94 1242.68 1286.04 1298.51 1317.20 1351.12 1415.02 1422.94 1473.95 1480.62 1515.18 1529.52 1559.72 1603.64 1707.89 1715.62 1778.92 1822.81 1857.87 1897.51 1928.56 1973.50 2024.75 2067.15 2132.88 2181.42 2209.31 2242.08 2286.84 2667.22 2752.83 4365.61 4388.84 4425.48 4453.17 4583.06 4589.41 4604.95 4621.41 4676.87 4697.55 Zero-point correction= 0.181254 (Hartree/Particle) Thermal correction to Energy= 0.191608 Thermal correction to Enthalpy= 0.192552 Thermal correction to Gibbs Free Energy= 0.145067 Sum of electronic and zero-point Energies= -612.502143 Sum of electronic and thermal Energies= -612.491789 Sum of electronic and thermal Enthalpies= -612.490845 Sum of electronic and thermal Free Energies= -612.538330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.808 99.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.458 34.847 27.952 Vibration 1 0.597 1.974 4.467 Vibration 2 0.608 1.934 3.128 Vibration 3 0.611 1.927 3.005 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.054 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.461 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187937D-66 -66.725987 -153.642263 Total V=0 0.441378D+17 16.644811 38.326093 Vib (Bot) 0.189918D-80 -80.721435 -185.867972 Vib (Bot) 1 0.345935D+01 0.538995 1.241082 Vib (Bot) 2 0.172802D+01 0.237549 0.546977 Vib (Bot) 3 0.161830D+01 0.209060 0.481379 Vib (Bot) 4 0.122659D+01 0.088701 0.204241 Vib (Bot) 5 0.114645D+01 0.059354 0.136668 Vib (Bot) 6 0.951722D+00 -0.021490 -0.049482 Vib (Bot) 7 0.808223D+00 -0.092469 -0.212918 Vib (Bot) 8 0.500188D+00 -0.300867 -0.692771 Vib (Bot) 9 0.432795D+00 -0.363718 -0.837491 Vib (Bot) 10 0.424975D+00 -0.371637 -0.855725 Vib (Bot) 11 0.295443D+00 -0.529527 -1.219280 Vib (Bot) 12 0.283555D+00 -0.547363 -1.260351 Vib (Bot) 13 0.253478D+00 -0.596060 -1.372479 Vib (Bot) 14 0.248455D+00 -0.604753 -1.392495 Vib (V=0) 0.446029D+03 2.649363 6.100384 Vib (V=0) 1 0.399530D+01 0.601550 1.385119 Vib (V=0) 2 0.229891D+01 0.361521 0.832433 Vib (V=0) 3 0.219379D+01 0.341194 0.785629 Vib (V=0) 4 0.182459D+01 0.261165 0.601354 Vib (V=0) 5 0.175074D+01 0.243221 0.560036 Vib (V=0) 6 0.157507D+01 0.197300 0.454299 Vib (V=0) 7 0.145038D+01 0.161482 0.371826 Vib (V=0) 8 0.120724D+01 0.081794 0.188337 Vib (V=0) 9 0.116130D+01 0.064943 0.149536 Vib (V=0) 10 0.115620D+01 0.063034 0.145142 Vib (V=0) 11 0.108076D+01 0.033731 0.077668 Vib (V=0) 12 0.107481D+01 0.031331 0.072141 Vib (V=0) 13 0.106058D+01 0.025544 0.058817 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105958D+07 6.025132 13.873379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006685 -0.000018702 -0.000015734 2 6 0.000003169 0.000009231 -0.000012891 3 6 0.000003692 0.000014764 -0.000011023 4 6 0.000013000 -0.000017685 -0.000006048 5 1 0.000003546 -0.000006775 -0.000005390 6 1 0.000000874 -0.000009914 -0.000007400 7 8 -0.000011712 -0.000010397 0.000003893 8 8 0.000007757 -0.000010290 0.000010369 9 8 0.000003023 -0.000004065 -0.000012765 10 1 0.000002935 0.000003204 0.000003583 11 6 -0.000006187 -0.000019091 -0.000005035 12 6 -0.000016483 0.000021489 0.000020476 13 6 -0.000016950 0.000024035 0.000011352 14 1 0.000011770 -0.000014718 -0.000009617 15 1 0.000003624 0.000018420 -0.000002902 16 6 0.000004472 0.000024428 0.000026473 17 6 0.000007678 0.000028824 0.000022702 18 1 -0.000002822 -0.000006294 0.000005742 19 1 -0.000005903 -0.000017508 -0.000016439 20 1 -0.000001568 0.000017584 -0.000004709 21 6 0.000010247 -0.000023357 -0.000000898 22 1 -0.000000580 -0.000006356 0.000006507 23 1 -0.000006897 0.000003172 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028824 RMS 0.000012450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021552 RMS 0.000003436 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00980 0.00035 0.00116 0.00241 0.00280 Eigenvalues --- 0.00374 0.00557 0.00580 0.00620 0.00922 Eigenvalues --- 0.00933 0.01005 0.01135 0.01146 0.01233 Eigenvalues --- 0.01400 0.01520 0.01805 0.01919 0.02060 Eigenvalues --- 0.02174 0.02242 0.02410 0.02523 0.02601 Eigenvalues --- 0.03242 0.03305 0.04072 0.04415 0.04678 Eigenvalues --- 0.04804 0.05468 0.06665 0.07047 0.08800 Eigenvalues --- 0.09403 0.09584 0.11433 0.13380 0.13938 Eigenvalues --- 0.16591 0.20007 0.23240 0.23714 0.24945 Eigenvalues --- 0.25239 0.25584 0.26326 0.26522 0.26886 Eigenvalues --- 0.27367 0.28784 0.29044 0.31392 0.32798 Eigenvalues --- 0.33120 0.33260 0.33628 0.36143 0.36258 Eigenvalues --- 0.43096 0.90856 0.91651 Eigenvectors required to have negative eigenvalues: R7 R16 R6 R17 R23 1 -0.33687 -0.33575 -0.24511 -0.24374 -0.17178 R20 R8 R13 R14 R9 1 -0.17048 -0.15322 -0.15267 -0.14673 -0.14672 Angle between quadratic step and forces= 76.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011884 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R2 2.27096 -0.00001 0.00000 -0.00002 -0.00002 2.27094 R3 2.64570 0.00001 0.00000 0.00000 0.00000 2.64570 R4 2.63420 0.00000 0.00000 0.00004 0.00004 2.63423 R5 2.04406 0.00000 0.00000 -0.00001 -0.00001 2.04405 R6 5.02499 0.00000 0.00000 -0.00057 -0.00057 5.02442 R7 4.28714 0.00000 0.00000 -0.00059 -0.00059 4.28654 R8 5.33083 0.00000 0.00000 -0.00011 -0.00011 5.33072 R9 5.36789 -0.00001 0.00000 -0.00071 -0.00071 5.36718 R10 5.29241 0.00000 0.00000 0.00017 0.00017 5.29257 R11 2.79588 0.00000 0.00000 -0.00003 -0.00003 2.79585 R12 2.04407 0.00000 0.00000 -0.00002 -0.00002 2.04405 R13 5.33067 0.00000 0.00000 0.00005 0.00005 5.33072 R14 5.36769 -0.00001 0.00000 -0.00051 -0.00051 5.36718 R15 5.29216 0.00000 0.00000 0.00043 0.00043 5.29259 R16 4.28678 0.00000 0.00000 -0.00025 -0.00025 4.28654 R17 5.02467 0.00000 0.00000 -0.00026 -0.00026 5.02441 R18 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R19 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R20 4.74164 0.00000 0.00000 -0.00057 -0.00057 4.74107 R21 5.23485 0.00000 0.00000 -0.00002 -0.00002 5.23483 R22 5.23488 0.00000 0.00000 -0.00005 -0.00005 5.23483 R23 4.74140 0.00000 0.00000 -0.00034 -0.00034 4.74106 R24 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R25 2.86306 0.00000 0.00000 0.00002 0.00002 2.86308 R26 2.62907 -0.00001 0.00000 0.00001 0.00001 2.62908 R27 2.06955 -0.00002 0.00000 -0.00008 -0.00008 2.06947 R28 2.07499 -0.00001 0.00000 -0.00004 -0.00004 2.07495 R29 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R30 2.65145 0.00001 0.00000 -0.00003 -0.00003 2.65142 R31 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R32 2.06956 -0.00002 0.00000 -0.00009 -0.00009 2.06947 R33 2.07499 -0.00001 0.00000 -0.00004 -0.00004 2.07495 R34 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R35 2.62910 -0.00001 0.00000 -0.00002 -0.00002 2.62908 R36 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R37 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 A1 2.28246 -0.00001 0.00000 -0.00004 -0.00004 2.28241 A2 1.87513 0.00000 0.00000 0.00001 0.00001 1.87515 A3 2.12557 0.00001 0.00000 0.00003 0.00003 2.12560 A4 1.87618 0.00000 0.00000 -0.00001 -0.00001 1.87618 A5 2.09471 0.00000 0.00000 0.00001 0.00001 2.09473 A6 1.53661 0.00000 0.00000 0.00000 0.00000 1.53661 A7 1.70823 0.00000 0.00000 -0.00002 -0.00002 1.70821 A8 2.27144 0.00000 0.00000 -0.00002 -0.00002 2.27142 A9 1.41381 0.00000 0.00000 -0.00012 -0.00012 1.41370 A10 2.49077 0.00000 0.00000 0.00003 0.00003 2.49080 A11 2.21088 0.00000 0.00000 -0.00001 -0.00001 2.21086 A12 2.28574 0.00000 0.00000 0.00010 0.00010 2.28584 A13 1.86993 0.00000 0.00000 0.00005 0.00005 1.86998 A14 1.59993 0.00000 0.00000 -0.00002 -0.00002 1.59991 A15 1.57235 0.00000 0.00000 0.00005 0.00005 1.57240 A16 1.74244 0.00000 0.00000 -0.00007 -0.00007 1.74237 A17 1.32543 0.00000 0.00000 -0.00007 -0.00007 1.32536 A18 2.06947 0.00000 0.00000 0.00006 0.00006 2.06953 A19 0.95442 0.00000 0.00000 0.00007 0.00007 0.95449 A20 0.83459 0.00000 0.00000 0.00005 0.00005 0.83464 A21 0.79713 0.00000 0.00000 0.00011 0.00011 0.79724 A22 0.95491 0.00000 0.00000 0.00003 0.00003 0.95494 A23 0.85577 0.00000 0.00000 -0.00001 -0.00001 0.85576 A24 0.91968 0.00000 0.00000 0.00007 0.00007 0.91975 A25 1.29086 0.00000 0.00000 0.00006 0.00006 1.29093 A26 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A27 2.21083 0.00000 0.00000 0.00003 0.00003 2.21086 A28 1.59990 0.00000 0.00000 0.00001 0.00001 1.59991 A29 1.57246 0.00000 0.00000 -0.00006 -0.00006 1.57240 A30 1.74233 0.00000 0.00000 0.00004 0.00004 1.74237 A31 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A32 2.28583 0.00000 0.00000 0.00001 0.00001 2.28585 A33 2.09470 0.00000 0.00000 0.00003 0.00003 2.09473 A34 2.27154 0.00000 0.00000 -0.00011 -0.00011 2.27142 A35 1.41382 0.00000 0.00000 -0.00012 -0.00012 1.41370 A36 2.49095 0.00000 0.00000 -0.00015 -0.00015 2.49080 A37 1.70831 0.00000 0.00000 -0.00010 -0.00010 1.70821 A38 1.53672 0.00000 0.00000 -0.00011 -0.00011 1.53661 A39 2.06952 0.00000 0.00000 0.00001 0.00001 2.06953 A40 0.95452 0.00000 0.00000 -0.00003 -0.00003 0.95449 A41 1.32541 0.00000 0.00000 -0.00005 -0.00005 1.32536 A42 0.91972 0.00000 0.00000 0.00003 0.00003 0.91975 A43 0.83463 0.00000 0.00000 0.00002 0.00002 0.83464 A44 1.29093 0.00000 0.00000 0.00000 0.00000 1.29093 A45 0.79717 0.00000 0.00000 0.00006 0.00006 0.79724 A46 0.85582 0.00000 0.00000 -0.00006 -0.00006 0.85576 A47 0.95498 0.00000 0.00000 -0.00004 -0.00004 0.95494 A48 2.28243 -0.00001 0.00000 -0.00002 -0.00002 2.28241 A49 1.87514 0.00000 0.00000 0.00001 0.00001 1.87515 A50 2.12558 0.00001 0.00000 0.00001 0.00001 2.12560 A51 1.90736 -0.00001 0.00000 0.00000 0.00000 1.90737 A52 1.45417 0.00000 0.00000 -0.00008 -0.00008 1.45409 A53 2.17151 0.00000 0.00000 -0.00004 -0.00004 2.17147 A54 2.03548 0.00000 0.00000 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0.84925 D147 1.16191 0.00000 0.00000 -0.00009 -0.00009 1.16182 D148 2.17834 0.00000 0.00000 0.00008 0.00008 2.17842 D149 -2.07489 0.00000 0.00000 0.00011 0.00011 -2.07478 D150 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D151 -1.32904 0.00000 0.00000 -0.00012 -0.00012 -1.32916 D152 -1.01648 0.00000 0.00000 -0.00011 -0.00011 -1.01659 D153 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D154 2.02990 0.00000 0.00000 0.00010 0.00010 2.03000 D155 -2.17844 0.00000 0.00000 0.00004 0.00004 -2.17840 D156 2.92418 0.00000 0.00000 -0.00015 -0.00015 2.92403 D157 -3.04644 0.00000 0.00000 -0.00014 -0.00014 -3.04658 D158 -2.03002 0.00000 0.00000 0.00003 0.00003 -2.02998 D159 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D160 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 D161 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D162 0.79495 0.00000 0.00000 0.00010 0.00010 0.79505 D163 -2.09378 0.00000 0.00000 0.00005 0.00005 -2.09373 D164 -0.79504 0.00000 0.00000 -0.00001 -0.00001 -0.79505 D165 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D166 -2.88880 0.00000 0.00000 0.00002 0.00002 -2.88878 D167 2.09375 0.00000 0.00000 -0.00002 -0.00002 2.09373 D168 2.88872 0.00000 0.00000 0.00006 0.00006 2.88878 D169 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D170 -0.58471 0.00000 0.00000 -0.00007 -0.00007 -0.58478 D171 2.98960 0.00000 0.00000 -0.00011 -0.00011 2.98948 D172 -2.76942 0.00000 0.00000 -0.00009 -0.00009 -2.76951 D173 0.80489 0.00000 0.00000 -0.00014 -0.00014 0.80475 D174 1.51341 0.00000 0.00000 -0.00010 -0.00010 1.51332 D175 -1.19546 0.00000 0.00000 -0.00014 -0.00014 -1.19561 D176 -1.17609 0.00000 0.00000 -0.00002 -0.00002 -1.17611 D177 0.61775 0.00000 0.00000 0.00001 0.00001 0.61776 D178 -2.96665 0.00000 0.00000 0.00006 0.00006 -2.96659 D179 1.71183 0.00000 0.00000 0.00003 0.00003 1.71185 D180 -2.77752 0.00000 0.00000 0.00006 0.00006 -2.77746 D181 -0.07873 0.00000 0.00000 0.00011 0.00011 -0.07862 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.724604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4795 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2017 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4 -DE/DX = 0.0 ! ! R4 R(2,3) 1.394 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0817 -DE/DX = 0.0 ! ! R6 R(2,10) 2.6591 -DE/DX = 0.0 ! ! R7 R(2,11) 2.2687 -DE/DX = 0.0 ! ! R8 R(2,12) 2.821 -DE/DX = 0.0 ! ! R9 R(2,13) 2.8406 -DE/DX = 0.0 ! ! R10 R(2,14) 2.8006 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R12 R(3,6) 1.0817 -DE/DX = 0.0 ! ! R13 R(3,16) 2.8209 -DE/DX = 0.0 ! ! R14 R(3,17) 2.8405 -DE/DX = 0.0 ! ! R15 R(3,19) 2.8005 -DE/DX = 0.0 ! ! R16 R(3,21) 2.2685 -DE/DX = 0.0 ! ! R17 R(3,23) 2.6589 -DE/DX = 0.0 ! ! R18 R(4,7) 1.2017 -DE/DX = 0.0 ! ! R19 R(4,9) 1.4 -DE/DX = 0.0 ! ! R20 R(5,11) 2.5092 -DE/DX = 0.0 ! ! R21 R(5,12) 2.7702 -DE/DX = 0.0 ! ! R22 R(6,16) 2.7702 -DE/DX = 0.0 ! ! R23 R(6,21) 2.509 -DE/DX = 0.0 ! ! R24 R(10,11) 1.0875 -DE/DX = 0.0 ! ! R25 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R26 R(11,13) 1.3912 -DE/DX = 0.0 ! ! R27 R(12,14) 1.0952 -DE/DX = 0.0 ! ! R28 R(12,15) 1.098 -DE/DX = 0.0 ! ! R29 R(12,16) 1.5582 -DE/DX = 0.0 ! ! R30 R(13,17) 1.4031 -DE/DX = 0.0 ! ! R31 R(13,18) 1.0867 -DE/DX = 0.0 ! ! R32 R(16,19) 1.0952 -DE/DX = 0.0 ! ! R33 R(16,20) 1.098 -DE/DX = 0.0 ! ! R34 R(16,21) 1.5151 -DE/DX = 0.0 ! ! R35 R(17,21) 1.3913 -DE/DX = 0.0 ! ! R36 R(17,22) 1.0867 -DE/DX = 0.0 ! ! R37 R(21,23) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,8) 130.7751 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.4371 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.4974 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0183 -DE/DX = 0.0 ! ! A6 A(1,2,10) 88.0413 -DE/DX = 0.0 ! ! A7 A(1,2,11) 97.8744 -DE/DX = 0.0 ! ! A8 A(1,2,12) 130.1442 -DE/DX = 0.0 ! ! A9 A(1,2,13) 81.0055 -DE/DX = 0.0 ! ! A10 A(1,2,14) 142.7103 -DE/DX = 0.0 ! ! A11 A(3,2,5) 126.6738 -DE/DX = 0.0 ! ! A12 A(3,2,10) 130.9632 -DE/DX = 0.0 ! ! A13 A(3,2,11) 107.1389 -DE/DX = 0.0 ! ! A14 A(3,2,12) 91.6692 -DE/DX = 0.0 ! ! A15 A(3,2,13) 90.0891 -DE/DX = 0.0 ! ! A16 A(3,2,14) 99.8342 -DE/DX = 0.0 ! ! A17 A(5,2,10) 75.9416 -DE/DX = 0.0 ! ! A18 A(5,2,13) 118.5717 -DE/DX = 0.0 ! ! A19 A(5,2,14) 54.6842 -DE/DX = 0.0 ! ! A20 A(10,2,12) 47.8186 -DE/DX = 0.0 ! ! A21 A(10,2,13) 45.6722 -DE/DX = 0.0 ! ! A22 A(10,2,14) 54.7125 -DE/DX = 0.0 ! ! A23 A(11,2,14) 49.0319 -DE/DX = 0.0 ! ! A24 A(12,2,13) 52.6937 -DE/DX = 0.0 ! ! A25 A(13,2,14) 73.9611 -DE/DX = 0.0 ! ! A26 A(2,3,4) 107.4964 -DE/DX = 0.0 ! ! A27 A(2,3,6) 126.6711 -DE/DX = 0.0 ! ! A28 A(2,3,16) 91.6678 -DE/DX = 0.0 ! ! A29 A(2,3,17) 90.095 -DE/DX = 0.0 ! ! A30 A(2,3,19) 99.828 -DE/DX = 0.0 ! ! A31 A(2,3,21) 107.1424 -DE/DX = 0.0 ! ! A32 A(2,3,23) 130.9686 -DE/DX = 0.0 ! ! A33 A(4,3,6) 120.0173 -DE/DX = 0.0 ! ! A34 A(4,3,16) 130.1494 -DE/DX = 0.0 ! ! A35 A(4,3,17) 81.0059 -DE/DX = 0.0 ! ! A36 A(4,3,19) 142.7207 -DE/DX = 0.0 ! ! A37 A(4,3,21) 97.8789 -DE/DX = 0.0 ! ! A38 A(4,3,23) 88.0476 -DE/DX = 0.0 ! ! A39 A(6,3,17) 118.5749 -DE/DX = 0.0 ! ! A40 A(6,3,19) 54.6897 -DE/DX = 0.0 ! ! A41 A(6,3,23) 75.9402 -DE/DX = 0.0 ! ! A42 A(16,3,17) 52.6959 -DE/DX = 0.0 ! ! A43 A(16,3,23) 47.8207 -DE/DX = 0.0 ! ! A44 A(17,3,19) 73.9649 -DE/DX = 0.0 ! ! A45 A(17,3,23) 45.6747 -DE/DX = 0.0 ! ! A46 A(19,3,21) 49.035 -DE/DX = 0.0 ! ! A47 A(19,3,23) 54.7163 -DE/DX = 0.0 ! ! A48 A(3,4,7) 130.7738 -DE/DX = 0.0 ! ! A49 A(3,4,9) 107.4374 -DE/DX = 0.0 ! ! A50 A(7,4,9) 121.787 -DE/DX = 0.0 ! ! A51 A(1,9,4) 109.2838 -DE/DX = 0.0 ! ! A52 A(5,11,10) 83.3177 -DE/DX = 0.0 ! ! A53 A(5,11,13) 124.4183 -DE/DX = 0.0 ! ! A54 A(10,11,12) 116.6242 -DE/DX = 0.0 ! ! A55 A(10,11,13) 118.9661 -DE/DX = 0.0 ! ! A56 A(12,11,13) 119.6033 -DE/DX = 0.0 ! ! A57 A(2,12,15) 158.5645 -DE/DX = 0.0 ! ! A58 A(2,12,16) 88.3278 -DE/DX = 0.0 ! ! A59 A(5,12,14) 56.3502 -DE/DX = 0.0 ! ! A60 A(5,12,15) 148.4947 -DE/DX = 0.0 ! ! A61 A(5,12,16) 101.7397 -DE/DX = 0.0 ! ! A62 A(11,12,14) 110.5357 -DE/DX = 0.0 ! ! A63 A(11,12,15) 106.997 -DE/DX = 0.0 ! ! A64 A(11,12,16) 112.7728 -DE/DX = 0.0 ! ! A65 A(14,12,15) 105.6899 -DE/DX = 0.0 ! ! A66 A(14,12,16) 111.2002 -DE/DX = 0.0 ! ! A67 A(15,12,16) 109.3035 -DE/DX = 0.0 ! ! A68 A(2,13,17) 89.9066 -DE/DX = 0.0 ! ! A69 A(2,13,18) 115.7417 -DE/DX = 0.0 ! ! A70 A(11,13,17) 118.5086 -DE/DX = 0.0 ! ! A71 A(11,13,18) 120.0939 -DE/DX = 0.0 ! ! A72 A(17,13,18) 119.7785 -DE/DX = 0.0 ! ! A73 A(3,16,12) 88.3352 -DE/DX = 0.0 ! ! A74 A(3,16,20) 158.5581 -DE/DX = 0.0 ! ! A75 A(6,16,12) 101.7502 -DE/DX = 0.0 ! ! A76 A(6,16,19) 56.3483 -DE/DX = 0.0 ! ! A77 A(6,16,20) 148.4843 -DE/DX = 0.0 ! ! A78 A(12,16,19) 111.2004 -DE/DX = 0.0 ! ! A79 A(12,16,20) 109.3038 -DE/DX = 0.0 ! ! A80 A(12,16,21) 112.7728 -DE/DX = 0.0 ! ! A81 A(19,16,20) 105.6896 -DE/DX = 0.0 ! ! A82 A(19,16,21) 110.535 -DE/DX = 0.0 ! ! A83 A(20,16,21) 106.9974 -DE/DX = 0.0 ! ! A84 A(3,17,13) 89.9092 -DE/DX = 0.0 ! ! A85 A(3,17,22) 115.7398 -DE/DX = 0.0 ! ! A86 A(13,17,21) 118.5077 -DE/DX = 0.0 ! ! A87 A(13,17,22) 119.7787 -DE/DX = 0.0 ! ! A88 A(21,17,22) 120.094 -DE/DX = 0.0 ! ! A89 A(6,21,17) 124.422 -DE/DX = 0.0 ! ! A90 A(6,21,23) 83.314 -DE/DX = 0.0 ! ! A91 A(16,21,17) 119.6028 -DE/DX = 0.0 ! ! A92 A(16,21,23) 116.6227 -DE/DX = 0.0 ! ! A93 A(17,21,23) 118.9655 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -174.9459 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -20.07 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) 52.4445 -DE/DX = 0.0 ! ! D4 D(8,1,2,11) 74.2282 -DE/DX = 0.0 ! ! D5 D(8,1,2,12) 77.2457 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) 97.8196 -DE/DX = 0.0 ! ! D7 D(8,1,2,14) 49.8539 -DE/DX = 0.0 ! ! D8 D(9,1,2,3) 5.5449 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) 160.4209 -DE/DX = 0.0 ! ! D10 D(9,1,2,10) -127.0647 -DE/DX = 0.0 ! ! D11 D(9,1,2,11) -105.2809 -DE/DX = 0.0 ! ! D12 D(9,1,2,12) -102.2634 -DE/DX = 0.0 ! ! D13 D(9,1,2,13) -81.6895 -DE/DX = 0.0 ! ! D14 D(9,1,2,14) -129.6552 -DE/DX = 0.0 ! ! D15 D(2,1,9,4) -9.1646 -DE/DX = 0.0 ! ! D16 D(8,1,9,4) 171.2727 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D18 D(1,2,3,6) 152.7089 -DE/DX = 0.0 ! ! D19 D(1,2,3,16) -133.2758 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -80.595 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) -154.3316 -DE/DX = 0.0 ! ! D22 D(1,2,3,21) -104.3371 -DE/DX = 0.0 ! ! D23 D(1,2,3,23) -103.0848 -DE/DX = 0.0 ! ! D24 D(5,2,3,4) -152.7174 -DE/DX = 0.0 ! ! D25 D(5,2,3,6) -0.0096 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) 74.0057 -DE/DX = 0.0 ! ! D27 D(5,2,3,17) 126.6865 -DE/DX = 0.0 ! ! D28 D(5,2,3,19) 52.9499 -DE/DX = 0.0 ! ! D29 D(5,2,3,21) 102.9444 -DE/DX = 0.0 ! ! D30 D(5,2,3,23) 104.1967 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) 103.0762 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) -104.216 -DE/DX = 0.0 ! ! D33 D(10,2,3,16) -30.2007 -DE/DX = 0.0 ! ! D34 D(10,2,3,17) 22.4801 -DE/DX = 0.0 ! ! D35 D(10,2,3,19) -51.2565 -DE/DX = 0.0 ! ! D36 D(10,2,3,21) -1.2619 -DE/DX = 0.0 ! ! D37 D(10,2,3,23) -0.0097 -DE/DX = 0.0 ! ! D38 D(11,2,3,4) 104.3332 -DE/DX = 0.0 ! ! D39 D(11,2,3,6) -102.959 -DE/DX = 0.0 ! ! D40 D(11,2,3,16) -28.9437 -DE/DX = 0.0 ! ! D41 D(11,2,3,17) 23.7371 -DE/DX = 0.0 ! ! D42 D(11,2,3,19) -49.9995 -DE/DX = 0.0 ! ! D43 D(11,2,3,21) -0.0049 -DE/DX = 0.0 ! ! D44 D(11,2,3,23) 1.2473 -DE/DX = 0.0 ! ! D45 D(12,2,3,4) 133.2732 -DE/DX = 0.0 ! ! D46 D(12,2,3,6) -74.019 -DE/DX = 0.0 ! ! D47 D(12,2,3,16) -0.0037 -DE/DX = 0.0 ! ! D48 D(12,2,3,17) 52.6771 -DE/DX = 0.0 ! ! D49 D(12,2,3,19) -21.0594 -DE/DX = 0.0 ! ! D50 D(12,2,3,21) 28.9351 -DE/DX = 0.0 ! ! D51 D(12,2,3,23) 30.1874 -DE/DX = 0.0 ! ! D52 D(13,2,3,4) 80.5948 -DE/DX = 0.0 ! ! D53 D(13,2,3,6) -126.6974 -DE/DX = 0.0 ! ! D54 D(13,2,3,16) -52.6821 -DE/DX = 0.0 ! ! D55 D(13,2,3,17) -0.0013 -DE/DX = 0.0 ! ! D56 D(13,2,3,19) -73.7378 -DE/DX = 0.0 ! ! D57 D(13,2,3,21) -23.7433 -DE/DX = 0.0 ! ! D58 D(13,2,3,23) -22.4911 -DE/DX = 0.0 ! ! D59 D(14,2,3,4) 154.3262 -DE/DX = 0.0 ! ! D60 D(14,2,3,6) -52.966 -DE/DX = 0.0 ! ! D61 D(14,2,3,16) 21.0493 -DE/DX = 0.0 ! ! D62 D(14,2,3,17) 73.7301 -DE/DX = 0.0 ! ! D63 D(14,2,3,19) -0.0065 -DE/DX = 0.0 ! ! D64 D(14,2,3,21) 49.9881 -DE/DX = 0.0 ! ! D65 D(14,2,3,23) 51.2403 -DE/DX = 0.0 ! ! D66 D(1,2,12,15) -31.4391 -DE/DX = 0.0 ! ! D67 D(1,2,12,16) 114.7191 -DE/DX = 0.0 ! ! D68 D(3,2,12,15) -146.1515 -DE/DX = 0.0 ! ! D69 D(3,2,12,16) 0.0067 -DE/DX = 0.0 ! ! D70 D(10,2,12,15) 3.0146 -DE/DX = 0.0 ! ! D71 D(10,2,12,16) 149.1728 -DE/DX = 0.0 ! ! D72 D(13,2,12,15) -57.3118 -DE/DX = 0.0 ! ! D73 D(13,2,12,16) 88.8464 -DE/DX = 0.0 ! ! D74 D(1,2,13,17) 107.7102 -DE/DX = 0.0 ! ! D75 D(1,2,13,18) -15.6966 -DE/DX = 0.0 ! ! D76 D(3,2,13,17) 0.0026 -DE/DX = 0.0 ! ! D77 D(3,2,13,18) -123.4043 -DE/DX = 0.0 ! ! D78 D(5,2,13,17) -132.9135 -DE/DX = 0.0 ! ! D79 D(5,2,13,18) 103.6796 -DE/DX = 0.0 ! ! D80 D(10,2,13,17) -156.1912 -DE/DX = 0.0 ! ! D81 D(10,2,13,18) 80.402 -DE/DX = 0.0 ! ! D82 D(12,2,13,17) -92.0282 -DE/DX = 0.0 ! ! D83 D(12,2,13,18) 144.5649 -DE/DX = 0.0 ! ! D84 D(14,2,13,17) -100.2081 -DE/DX = 0.0 ! ! D85 D(14,2,13,18) 136.385 -DE/DX = 0.0 ! ! D86 D(2,3,4,7) 174.945 -DE/DX = 0.0 ! ! D87 D(2,3,4,9) -5.5468 -DE/DX = 0.0 ! ! D88 D(6,3,4,7) 20.0795 -DE/DX = 0.0 ! ! D89 D(6,3,4,9) -160.4123 -DE/DX = 0.0 ! ! D90 D(16,3,4,7) -77.2465 -DE/DX = 0.0 ! ! D91 D(16,3,4,9) 102.2617 -DE/DX = 0.0 ! ! D92 D(17,3,4,7) -97.8139 -DE/DX = 0.0 ! ! D93 D(17,3,4,9) 81.6943 -DE/DX = 0.0 ! ! D94 D(19,3,4,7) -49.8538 -DE/DX = 0.0 ! ! D95 D(19,3,4,9) 129.6544 -DE/DX = 0.0 ! ! D96 D(21,3,4,7) -74.224 -DE/DX = 0.0 ! ! D97 D(21,3,4,9) 105.2842 -DE/DX = 0.0 ! ! D98 D(23,3,4,7) -52.4374 -DE/DX = 0.0 ! ! D99 D(23,3,4,9) 127.0708 -DE/DX = 0.0 ! ! D100 D(2,3,16,12) 0.0067 -DE/DX = 0.0 ! ! D101 D(2,3,16,20) 146.1761 -DE/DX = 0.0 ! ! D102 D(4,3,16,12) -114.7052 -DE/DX = 0.0 ! ! D103 D(4,3,16,20) 31.4642 -DE/DX = 0.0 ! ! D104 D(17,3,16,12) -88.8417 -DE/DX = 0.0 ! ! D105 D(17,3,16,20) 57.3277 -DE/DX = 0.0 ! ! D106 D(23,3,16,12) -149.1695 -DE/DX = 0.0 ! ! D107 D(23,3,16,20) -3.0001 -DE/DX = 0.0 ! ! D108 D(2,3,17,13) 0.0026 -DE/DX = 0.0 ! ! D109 D(2,3,17,22) 123.4105 -DE/DX = 0.0 ! ! D110 D(4,3,17,13) -107.7031 -DE/DX = 0.0 ! ! D111 D(4,3,17,22) 15.7048 -DE/DX = 0.0 ! ! D112 D(6,3,17,13) 132.9213 -DE/DX = 0.0 ! ! D113 D(6,3,17,22) -103.6708 -DE/DX = 0.0 ! ! D114 D(16,3,17,13) 92.027 -DE/DX = 0.0 ! ! D115 D(16,3,17,22) -144.5651 -DE/DX = 0.0 ! ! D116 D(19,3,17,13) 100.2049 -DE/DX = 0.0 ! ! D117 D(19,3,17,22) -136.3872 -DE/DX = 0.0 ! ! D118 D(23,3,17,13) 156.1905 -DE/DX = 0.0 ! ! D119 D(23,3,17,22) -80.4016 -DE/DX = 0.0 ! ! D120 D(3,4,9,1) 9.1653 -DE/DX = 0.0 ! ! D121 D(7,4,9,1) -171.2728 -DE/DX = 0.0 ! ! D122 D(2,5,11,12) 115.4491 -DE/DX = 0.0 ! ! D123 D(3,6,16,21) 55.6396 -DE/DX = 0.0 ! ! D124 D(10,11,12,14) -46.1074 -DE/DX = 0.0 ! ! D125 D(10,11,12,15) 68.5048 -DE/DX = 0.0 ! ! D126 D(10,11,12,16) -171.2821 -DE/DX = 0.0 ! ! D127 D(13,11,12,14) 158.679 -DE/DX = 0.0 ! ! D128 D(13,11,12,15) -86.7088 -DE/DX = 0.0 ! ! D129 D(13,11,12,16) 33.5043 -DE/DX = 0.0 ! ! D130 D(5,11,13,17) 67.3791 -DE/DX = 0.0 ! ! D131 D(5,11,13,18) -98.0892 -DE/DX = 0.0 ! ! D132 D(10,11,13,17) 169.9734 -DE/DX = 0.0 ! ! D133 D(10,11,13,18) 4.5051 -DE/DX = 0.0 ! ! D134 D(12,11,13,17) -35.3907 -DE/DX = 0.0 ! ! D135 D(12,11,13,18) 159.141 -DE/DX = 0.0 ! ! D136 D(2,12,16,3) -0.0033 -DE/DX = 0.0 ! ! D137 D(2,12,16,6) 17.9051 -DE/DX = 0.0 ! ! D138 D(2,12,16,19) 76.1418 -DE/DX = 0.0 ! ! D139 D(2,12,16,20) -167.55 -DE/DX = 0.0 ! ! D140 D(2,12,16,21) -48.6703 -DE/DX = 0.0 ! ! D141 D(5,12,16,3) -17.9131 -DE/DX = 0.0 ! ! D142 D(5,12,16,6) -0.0047 -DE/DX = 0.0 ! ! D143 D(5,12,16,19) 58.232 -DE/DX = 0.0 ! ! D144 D(5,12,16,20) 174.5402 -DE/DX = 0.0 ! ! D145 D(5,12,16,21) -66.58 -DE/DX = 0.0 ! ! D146 D(11,12,16,3) 48.6643 -DE/DX = 0.0 ! ! D147 D(11,12,16,6) 66.5727 -DE/DX = 0.0 ! ! D148 D(11,12,16,19) 124.8094 -DE/DX = 0.0 ! ! D149 D(11,12,16,20) -118.8824 -DE/DX = 0.0 ! ! D150 D(11,12,16,21) -0.0026 -DE/DX = 0.0 ! ! D151 D(14,12,16,3) -76.1485 -DE/DX = 0.0 ! ! D152 D(14,12,16,6) -58.2401 -DE/DX = 0.0 ! ! D153 D(14,12,16,19) -0.0034 -DE/DX = 0.0 ! ! D154 D(14,12,16,20) 116.3048 -DE/DX = 0.0 ! ! D155 D(14,12,16,21) -124.8155 -DE/DX = 0.0 ! ! D156 D(15,12,16,3) 167.5433 -DE/DX = 0.0 ! ! D157 D(15,12,16,6) -174.5483 -DE/DX = 0.0 ! ! D158 D(15,12,16,19) -116.3116 -DE/DX = 0.0 ! ! D159 D(15,12,16,20) -0.0034 -DE/DX = 0.0 ! ! D160 D(15,12,16,21) 118.8764 -DE/DX = 0.0 ! ! D161 D(2,13,17,3) -0.0013 -DE/DX = 0.0 ! ! D162 D(2,13,17,21) 45.5473 -DE/DX = 0.0 ! ! D163 D(2,13,17,22) -119.9649 -DE/DX = 0.0 ! ! D164 D(11,13,17,3) -45.5523 -DE/DX = 0.0 ! ! D165 D(11,13,17,21) -0.0037 -DE/DX = 0.0 ! ! D166 D(11,13,17,22) -165.516 -DE/DX = 0.0 ! ! D167 D(18,13,17,3) 119.963 -DE/DX = 0.0 ! ! D168 D(18,13,17,21) 165.5116 -DE/DX = 0.0 ! ! D169 D(18,13,17,22) -0.0007 -DE/DX = 0.0 ! ! D170 D(12,16,21,17) -33.5015 -DE/DX = 0.0 ! ! D171 D(12,16,21,23) 171.2912 -DE/DX = 0.0 ! ! D172 D(19,16,21,17) -158.676 -DE/DX = 0.0 ! ! D173 D(19,16,21,23) 46.1168 -DE/DX = 0.0 ! ! D174 D(20,16,21,17) 86.7122 -DE/DX = 0.0 ! ! D175 D(20,16,21,23) -68.4951 -DE/DX = 0.0 ! ! D176 D(13,17,21,6) -67.3849 -DE/DX = 0.0 ! ! D177 D(13,17,21,16) 35.3946 -DE/DX = 0.0 ! ! D178 D(13,17,21,23) -169.9762 -DE/DX = 0.0 ! ! D179 D(22,17,21,6) 98.0804 -DE/DX = 0.0 ! ! D180 D(22,17,21,16) -159.1401 -DE/DX = 0.0 ! ! 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ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 27 minutes 53.1 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 18:56:39 2011.