Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\631G actual endo TS 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10529 -1.46409 -0.25476 C -0.0886 -0.71684 -1.03778 C -0.09674 0.71916 -1.04204 C -1.10975 1.46355 -0.25681 C -1.92333 0.67108 0.70522 C -1.92174 -0.67413 0.70598 H 0.21284 -1.23411 -1.9454 H 0.21269 1.23866 -1.94531 H -2.56349 1.24944 1.3672 H -2.56045 -1.25377 1.36823 O -1.28787 2.67149 -0.37774 O -1.27773 -2.67225 -0.37655 C 2.3953 0.00304 -0.65285 C 1.68255 1.15254 0.03069 C 1.38186 0.68842 1.34462 C 1.37546 -0.69442 1.33699 C 1.66528 -1.14697 0.01435 H 2.36933 0.01108 -1.74444 H 3.44865 -0.00766 -0.33098 H 1.87478 2.19489 -0.2027 H 1.07634 1.31939 2.17209 H 1.06473 -1.33167 2.15766 H 1.85942 -2.18819 -0.22367 Add virtual bond connecting atoms C14 and C3 Dist= 4.01D+00. Add virtual bond connecting atoms C17 and C2 Dist= 3.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.485 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4878 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2265 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.436 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.09 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4822 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.1224 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4884 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.227 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3452 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0874 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.5155 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5168 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0919 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.1015 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4256 calculate D2E/DX2 analytically ! ! R20 R(14,20) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3829 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0845 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4277 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.0845 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6803 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.6563 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.6632 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0584 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 112.9901 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 101.8609 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 118.3479 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 102.2427 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 95.144 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.299 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.6056 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 101.4166 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 113.2517 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 101.6919 calculate D2E/DX2 analytically ! ! A15 A(8,3,14) 94.8052 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.6536 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 122.7807 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.5656 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.1505 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.5984 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 122.1547 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.0886 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 115.6293 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 122.1873 calculate D2E/DX2 analytically ! ! A25 A(14,13,17) 98.6466 calculate D2E/DX2 analytically ! ! A26 A(14,13,18) 115.7302 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 108.9856 calculate D2E/DX2 analytically ! ! A28 A(17,13,18) 115.7144 calculate D2E/DX2 analytically ! ! A29 A(17,13,19) 108.9268 calculate D2E/DX2 analytically ! ! A30 A(18,13,19) 108.357 calculate D2E/DX2 analytically ! ! A31 A(3,14,13) 90.6548 calculate D2E/DX2 analytically ! ! A32 A(3,14,15) 102.8588 calculate D2E/DX2 analytically ! ! A33 A(3,14,20) 103.6454 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 105.5437 calculate D2E/DX2 analytically ! ! A35 A(13,14,20) 123.2435 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 123.2463 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 108.7511 calculate D2E/DX2 analytically ! ! A38 A(14,15,21) 124.9766 calculate D2E/DX2 analytically ! ! A39 A(16,15,21) 125.7808 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 108.7327 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 125.7848 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 124.957 calculate D2E/DX2 analytically ! ! A43 A(2,17,13) 91.5134 calculate D2E/DX2 analytically ! ! A44 A(2,17,16) 103.3432 calculate D2E/DX2 analytically ! ! A45 A(2,17,23) 103.7149 calculate D2E/DX2 analytically ! ! A46 A(13,17,16) 105.3604 calculate D2E/DX2 analytically ! ! A47 A(13,17,23) 123.0041 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 122.9204 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -11.7942 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -159.0894 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 100.0379 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 168.3507 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 21.0554 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,17) -79.8172 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 11.7238 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -171.7441 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -168.418 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 8.1142 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.5665 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -146.5163 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 111.5098 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 146.1525 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) -0.9304 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,14) -102.9042 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -111.0611 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,8) 101.8561 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -0.1178 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,13) -163.4062 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,16) -57.2295 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,23) 72.0296 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,13) -38.7054 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,16) 67.4713 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,23) -163.2695 calculate D2E/DX2 analytically ! ! D26 D(7,2,17,13) 81.7836 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,16) -172.0397 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,23) -42.7806 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 10.9686 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -168.9406 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 159.6855 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) -20.2238 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) -99.827 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,11) 80.2637 calculate D2E/DX2 analytically ! ! D35 D(2,3,14,13) 38.965 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,15) -67.1457 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,20) 163.5017 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,13) 163.5335 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,15) 57.4229 calculate D2E/DX2 analytically ! ! D40 D(4,3,14,20) -71.9298 calculate D2E/DX2 analytically ! ! D41 D(8,3,14,13) -81.5085 calculate D2E/DX2 analytically ! ! D42 D(8,3,14,15) 172.3808 calculate D2E/DX2 analytically ! ! D43 D(8,3,14,20) 43.0282 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -11.5175 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 171.9823 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) 168.3938 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,9) -8.1063 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 0.0464 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -176.2588 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 176.3179 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) 0.0126 calculate D2E/DX2 analytically ! ! D52 D(17,13,14,3) -70.0253 calculate D2E/DX2 analytically ! ! D53 D(17,13,14,15) 33.5186 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,20) -176.8584 calculate D2E/DX2 analytically ! ! D55 D(18,13,14,3) 54.0625 calculate D2E/DX2 analytically ! ! D56 D(18,13,14,15) 157.6064 calculate D2E/DX2 analytically ! ! D57 D(18,13,14,20) -52.7706 calculate D2E/DX2 analytically ! ! D58 D(19,13,14,3) 176.4414 calculate D2E/DX2 analytically ! ! D59 D(19,13,14,15) -80.0147 calculate D2E/DX2 analytically ! ! D60 D(19,13,14,20) 69.6083 calculate D2E/DX2 analytically ! ! D61 D(14,13,17,2) 70.635 calculate D2E/DX2 analytically ! ! D62 D(14,13,17,16) -33.6457 calculate D2E/DX2 analytically ! ! D63 D(14,13,17,23) 178.0908 calculate D2E/DX2 analytically ! ! D64 D(18,13,17,2) -53.464 calculate D2E/DX2 analytically ! ! D65 D(18,13,17,16) -157.7448 calculate D2E/DX2 analytically ! ! D66 D(18,13,17,23) 53.9918 calculate D2E/DX2 analytically ! ! D67 D(19,13,17,2) -175.7853 calculate D2E/DX2 analytically ! ! D68 D(19,13,17,16) 79.9339 calculate D2E/DX2 analytically ! ! D69 D(19,13,17,23) -68.3295 calculate D2E/DX2 analytically ! ! D70 D(3,14,15,16) 72.1876 calculate D2E/DX2 analytically ! ! D71 D(3,14,15,21) -100.1444 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,16) -22.1516 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,21) 165.5164 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,16) -171.7735 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,21) 15.8945 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,17) -0.3079 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,22) -172.2992 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,17) 171.9469 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,22) -0.0444 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,2) -72.7497 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,13) 22.604 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,23) 170.901 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,2) 99.3239 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,13) -165.3224 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,23) -17.0253 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 -1.105294 -1.464093 -0.254759 2 6 0 -0.088601 -0.716839 -1.037779 3 6 0 -0.096741 0.719158 -1.042043 4 6 0 -1.109752 1.463551 -0.256805 5 6 0 -1.923328 0.671076 0.705219 6 6 0 -1.921742 -0.674130 0.705979 7 1 0 0.212837 -1.234108 -1.945397 8 1 0 0.212691 1.238663 -1.945313 9 1 0 -2.563486 1.249440 1.367204 10 1 0 -2.560446 -1.253773 1.368234 11 8 0 -1.287865 2.671494 -0.377742 12 8 0 -1.277733 -2.672248 -0.376546 13 6 0 2.395297 0.003036 -0.652851 14 6 0 1.682549 1.152541 0.030687 15 6 0 1.381861 0.688418 1.344615 16 6 0 1.375459 -0.694417 1.336990 17 6 0 1.665284 -1.146973 0.014348 18 1 0 2.369333 0.011080 -1.744435 19 1 0 3.448647 -0.007660 -0.330979 20 1 0 1.874779 2.194892 -0.202697 21 1 0 1.076338 1.319393 2.172094 22 1 0 1.064726 -1.331674 2.157655 23 1 0 1.859417 -2.188192 -0.223671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484983 0.000000 3 C 2.530530 1.436026 0.000000 4 C 2.927648 2.531160 1.482198 0.000000 5 C 2.479856 2.886273 2.528173 1.488426 0.000000 6 C 1.487833 2.530400 2.885734 2.481121 1.345207 7 H 2.156066 1.087291 2.174198 3.446440 3.901114 8 H 3.449630 2.176783 1.086982 2.156499 3.451094 9 H 3.481429 3.971807 3.488625 2.190112 1.087443 10 H 2.189933 3.491019 3.971364 3.482688 2.133202 11 O 4.141441 3.654406 2.381531 1.226979 2.361840 12 O 1.226461 2.382202 3.652296 4.140941 3.572789 13 C 3.816423 2.614601 2.621937 3.817764 4.576151 14 C 3.834100 2.788041 2.122367 2.824239 3.699885 15 C 3.657491 3.132540 2.807730 3.061619 3.366512 16 C 3.046342 2.789893 3.134544 3.656950 3.625700 17 C 2.801622 2.090000 2.775453 3.819579 4.081757 18 H 4.058116 2.659073 2.660122 4.052992 4.986315 19 H 4.781776 3.676224 3.688313 4.790508 5.512940 20 H 4.719292 3.609765 2.601765 3.073306 4.191890 21 H 4.289164 3.975753 3.473769 3.270982 3.401475 22 H 3.247501 3.452388 3.974039 4.286170 3.879310 23 H 3.052015 2.573407 3.598468 4.706622 4.831916 6 7 8 9 10 6 C 0.000000 7 H 3.449608 0.000000 8 H 3.904348 2.472771 0.000000 9 H 2.132880 4.984908 4.322042 0.000000 10 H 1.087433 4.321069 4.988198 2.503215 0.000000 11 O 3.573437 4.468039 2.600375 2.587331 4.480582 12 O 2.362008 2.598334 4.469633 4.480342 2.588761 13 C 4.576221 2.822115 2.821525 5.497606 5.497612 14 C 4.096787 3.429439 2.464239 4.452469 5.057903 15 C 3.630177 3.985838 3.534594 3.985100 4.394821 16 C 3.357100 3.523779 3.982755 4.392582 3.975576 17 C 3.683570 2.440860 3.411973 5.045345 4.438604 18 H 4.988724 2.498270 2.489662 5.962259 5.965843 19 H 5.510040 3.818506 3.825024 6.372587 6.367835 20 H 4.844641 4.190119 2.591066 4.801736 5.833724 21 H 3.887430 4.921355 4.207784 3.728413 4.526983 22 H 3.385073 4.191691 4.915988 4.522265 3.710947 23 H 4.177774 2.566290 4.173619 5.823252 4.789832 11 12 13 14 15 11 O 0.000000 12 O 5.343752 0.000000 13 C 4.556538 4.552432 0.000000 14 C 3.361159 4.853671 1.515452 0.000000 15 C 3.745202 4.618432 2.342364 1.425563 0.000000 16 C 4.622008 3.726587 2.342216 2.282977 1.382871 17 C 4.843089 3.337755 1.516771 2.299637 2.284425 18 H 4.724484 4.729953 1.091922 2.219384 3.313022 19 H 5.441930 5.425935 1.101482 2.143822 2.750226 20 H 3.203140 5.801518 2.297349 1.085318 2.215086 21 H 3.730857 5.288706 3.384193 2.231805 1.084525 22 H 5.290395 3.702219 3.383905 3.328216 2.200541 23 H 5.791862 3.177954 2.296267 3.355067 3.310961 16 17 18 19 20 16 C 0.000000 17 C 1.427651 0.000000 18 H 3.313713 2.220380 0.000000 19 H 2.748066 2.144217 1.778518 0.000000 20 H 3.311807 3.355452 2.718561 2.710120 0.000000 21 H 2.200523 3.329517 4.326976 3.695172 2.653985 22 H 1.084501 2.233506 4.327967 3.691801 4.320199 23 H 2.213875 1.085577 2.722046 2.700349 4.383161 21 22 23 21 H 0.000000 22 H 2.651132 0.000000 23 H 4.319266 2.652522 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.105295 1.464092 -0.254759 2 6 0 0.088602 0.716839 -1.037779 3 6 0 0.096740 -0.719158 -1.042043 4 6 0 1.109751 -1.463552 -0.256805 5 6 0 1.923327 -0.671078 0.705219 6 6 0 1.921743 0.674128 0.705979 7 1 0 -0.212836 1.234108 -1.945397 8 1 0 -0.212692 -1.238663 -1.945313 9 1 0 2.563485 -1.249442 1.367204 10 1 0 2.560447 1.253771 1.368234 11 8 0 1.287863 -2.671495 -0.377742 12 8 0 1.277735 2.672247 -0.376546 13 6 0 -2.395297 -0.003034 -0.652851 14 6 0 -1.682550 -1.152540 0.030687 15 6 0 -1.381862 -0.688417 1.344615 16 6 0 -1.375458 0.694418 1.336990 17 6 0 -1.665283 1.146974 0.014348 18 1 0 -2.369333 -0.011078 -1.744435 19 1 0 -3.448647 0.007663 -0.330979 20 1 0 -1.874781 -2.194890 -0.202697 21 1 0 -1.076339 -1.319392 2.172094 22 1 0 -1.064725 1.331675 2.157655 23 1 0 -1.859415 2.188194 -0.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0489462 0.9925978 0.6660835 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.088705392249 2.766732964514 -0.481424678266 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.088705392249 2.766732964514 -0.481424678266 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.088705392249 2.766732964514 -0.481424678266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.088705392249 2.766732964514 -0.481424678266 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.167432859696 1.354629187309 -1.961118034838 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.167432859696 1.354629187309 -1.961118034838 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.167432859696 1.354629187309 -1.961118034838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.167432859696 1.354629187309 -1.961118034838 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.182812921821 -1.359011883422 -1.969175827069 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.182812921821 -1.359011883422 -1.969175827069 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.182812921821 -1.359011883422 -1.969175827069 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.182812921821 -1.359011883422 -1.969175827069 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.097125084689 -2.765712417237 -0.485291057934 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.097125084689 -2.765712417237 -0.485291057934 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.097125084689 -2.765712417237 -0.485291057934 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.097125084689 -2.765712417237 -0.485291057934 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.634562187008 -1.268153008034 1.332670835329 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.634562187008 -1.268153008034 1.332670835329 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.634562187008 -1.268153008034 1.332670835329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.634562187008 -1.268153008034 1.332670835329 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.631567243997 1.273917926830 1.334107027190 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.631567243997 1.273917926830 1.334107027190 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.631567243997 1.273917926830 1.334107027190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.631567243997 1.273917926830 1.334107027190 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.402201574755 2.332126418951 -3.676267488116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.402201574755 2.332126418951 -3.676267488116 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.401929650118 -2.340733560624 -3.676108751121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.401929650118 -2.340733560624 -3.676108751121 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.844284558970 -2.361103602311 2.583641189407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.844284558970 -2.361103602311 2.583641189407 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.838543815845 2.369283424854 2.585587607324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.838543815845 2.369283424854 2.585587607324 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.433707933432 -5.048394157718 -0.713828867267 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 2.433707933432 -5.048394157718 -0.713828867267 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 2.433707933432 -5.048394157718 -0.713828867267 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.433707933432 -5.048394157718 -0.713828867267 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.414569819181 5.049814763366 -0.711568754812 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 2.414569819181 5.049814763366 -0.711568754812 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 2.414569819181 5.049814763366 -0.711568754812 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.414569819181 5.049814763366 -0.711568754812 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -4.526455259640 -0.005733419335 -1.233709533959 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -4.526455259640 -0.005733419335 -1.233709533959 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -4.526455259640 -0.005733419335 -1.233709533959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -4.526455259640 -0.005733419335 -1.233709533959 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.179558585893 -2.177984203574 0.057990087461 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.179558585893 -2.177984203574 0.057990087461 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.179558585893 -2.177984203574 0.057990087461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.179558585893 -2.177984203574 0.057990087461 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.611339868296 -1.300919325005 2.540954165792 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.611339868296 -1.300919325005 2.540954165792 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.611339868296 -1.300919325005 2.540954165792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.611339868296 -1.300919325005 2.540954165792 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -2.599239618462 1.312260101670 2.526545004028 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 -2.599239618462 1.312260101670 2.526545004028 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 -2.599239618462 1.312260101670 2.526545004028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -2.599239618462 1.312260101670 2.526545004028 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 189 - 189 -3.146928767369 2.167467467405 0.027113852176 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 190 - 193 -3.146928767369 2.167467467405 0.027113852176 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 194 - 197 -3.146928767369 2.167467467405 0.027113852176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 198 - 203 -3.146928767369 2.167467467405 0.027113852176 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 204 - 204 -4.477390423258 -0.020934418089 -3.296504344999 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 205 - 205 -4.477390423258 -0.020934418089 -3.296504344999 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 63 S 3 bf 206 - 206 -6.516998264519 0.014480784813 -0.625459604115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 64 S 1 bf 207 - 207 -6.516998264519 0.014480784813 -0.625459604115 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 65 S 3 bf 208 - 208 -3.542822316165 -4.147741818872 -0.383041756336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 66 S 1 bf 209 - 209 -3.542822316165 -4.147741818872 -0.383041756336 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 67 S 3 bf 210 - 210 -2.033986085392 -2.493289762880 4.104662856506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 68 S 1 bf 211 - 211 -2.033986085392 -2.493289762880 4.104662856506 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -2.012038323519 2.516500808381 4.077377100873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 -2.012038323519 2.516500808381 4.077377100873 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -3.513785296797 4.135086533861 -0.422676872247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -3.513785296797 4.135086533861 -0.422676872247 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 777.3209518774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.57D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.530990885 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.35D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 1.90D-01 9.92D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.33D-03 9.74D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.43D-05 5.14D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 3.08D-08 1.66D-05. 60 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 3.54D-11 5.99D-07. 12 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.88D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13391 -19.13258 -10.27592 -10.27499 -10.22867 Alpha occ. eigenvalues -- -10.22857 -10.21575 -10.21494 -10.21219 -10.21211 Alpha occ. eigenvalues -- -10.21110 -10.20682 -10.20621 -1.03255 -1.03008 Alpha occ. eigenvalues -- -0.88978 -0.83241 -0.76913 -0.72832 -0.72676 Alpha occ. eigenvalues -- -0.68511 -0.62398 -0.58458 -0.57986 -0.54775 Alpha occ. eigenvalues -- -0.53669 -0.49305 -0.48211 -0.46740 -0.46643 Alpha occ. eigenvalues -- -0.44736 -0.41784 -0.40460 -0.40255 -0.40215 Alpha occ. eigenvalues -- -0.39526 -0.39289 -0.39001 -0.37820 -0.36900 Alpha occ. eigenvalues -- -0.33045 -0.28797 -0.26590 -0.25346 -0.24994 Alpha occ. eigenvalues -- -0.24173 Alpha virt. eigenvalues -- -0.08846 -0.03391 -0.02218 0.04548 0.06903 Alpha virt. eigenvalues -- 0.08116 0.10822 0.12087 0.13555 0.13958 Alpha virt. eigenvalues -- 0.15128 0.15233 0.15972 0.17431 0.17458 Alpha virt. eigenvalues -- 0.19618 0.19934 0.20865 0.21634 0.24775 Alpha virt. eigenvalues -- 0.26189 0.29411 0.31584 0.33184 0.34083 Alpha virt. eigenvalues -- 0.35854 0.36905 0.42993 0.44556 0.48279 Alpha virt. eigenvalues -- 0.48517 0.50212 0.52136 0.52945 0.54171 Alpha virt. eigenvalues -- 0.54851 0.56259 0.56541 0.58643 0.59669 Alpha virt. eigenvalues -- 0.61873 0.62386 0.64662 0.65686 0.66450 Alpha virt. eigenvalues -- 0.67455 0.69003 0.72465 0.73143 0.74288 Alpha virt. eigenvalues -- 0.74602 0.76832 0.79092 0.81148 0.81260 Alpha virt. eigenvalues -- 0.81915 0.82701 0.82939 0.83768 0.84194 Alpha virt. eigenvalues -- 0.86672 0.87795 0.88015 0.89318 0.92228 Alpha virt. eigenvalues -- 0.92358 0.93206 0.94617 0.95615 0.96281 Alpha virt. eigenvalues -- 0.99169 1.02570 1.04515 1.05818 1.06599 Alpha virt. eigenvalues -- 1.09084 1.12674 1.13975 1.18568 1.20053 Alpha virt. eigenvalues -- 1.22867 1.23597 1.27407 1.27675 1.34341 Alpha virt. eigenvalues -- 1.36271 1.40210 1.41517 1.42219 1.43701 Alpha virt. eigenvalues -- 1.44547 1.46109 1.49314 1.54063 1.54592 Alpha virt. eigenvalues -- 1.55830 1.62985 1.63484 1.65888 1.69914 Alpha virt. eigenvalues -- 1.77120 1.77532 1.80048 1.83133 1.84173 Alpha virt. eigenvalues -- 1.85062 1.85921 1.88576 1.89997 1.90979 Alpha virt. eigenvalues -- 1.92347 1.92745 1.93793 1.97806 1.99343 Alpha virt. eigenvalues -- 2.02499 2.03605 2.04654 2.07883 2.10427 Alpha virt. eigenvalues -- 2.11422 2.12605 2.13267 2.21407 2.21629 Alpha virt. eigenvalues -- 2.22961 2.23196 2.28008 2.29278 2.29987 Alpha virt. eigenvalues -- 2.32517 2.34358 2.37629 2.40086 2.43823 Alpha virt. eigenvalues -- 2.47028 2.50884 2.55774 2.57983 2.59667 Alpha virt. eigenvalues -- 2.62124 2.62809 2.63739 2.64075 2.65974 Alpha virt. eigenvalues -- 2.66966 2.71038 2.74826 2.81818 2.90408 Alpha virt. eigenvalues -- 2.94678 2.96800 2.97764 3.00818 3.17905 Alpha virt. eigenvalues -- 3.23317 3.99117 4.02723 4.08166 4.18385 Alpha virt. eigenvalues -- 4.25634 4.31296 4.34491 4.36588 4.52445 Alpha virt. eigenvalues -- 4.54966 4.65892 4.66949 4.94368 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13391 -19.13258 -10.27592 -10.27499 -10.22867 1 1 C 1S -0.00006 0.00003 0.99303 0.00564 -0.00001 2 2S 0.00024 0.00013 0.04951 -0.00011 0.00002 3 2PX -0.00002 0.00001 0.00000 0.00000 -0.00011 4 2PY 0.00004 -0.00003 0.00052 0.00009 -0.00002 5 2PZ 0.00001 0.00000 0.00005 0.00001 -0.00002 6 3S -0.00187 -0.00070 -0.01461 0.00284 -0.00016 7 3PX -0.00100 0.00002 0.00181 -0.00027 0.00021 8 3PY -0.00640 0.00126 0.01022 -0.00339 -0.00065 9 3PZ 0.00052 -0.00031 -0.00115 0.00057 0.00044 10 4XX -0.00009 0.00003 -0.00915 -0.00017 0.00009 11 4YY -0.00096 0.00008 -0.00805 -0.00025 0.00005 12 4ZZ -0.00012 0.00004 -0.00913 -0.00018 0.00003 13 4XY -0.00014 0.00001 0.00020 -0.00001 0.00002 14 4XZ 0.00005 -0.00003 0.00005 0.00007 -0.00001 15 4YZ 0.00008 0.00000 -0.00014 -0.00001 -0.00001 16 2 C 1S 0.00006 0.00000 0.00206 0.00003 0.00004 17 2S 0.00033 -0.00003 -0.00045 0.00010 0.00044 18 2PX -0.00006 0.00005 -0.00010 -0.00013 -0.00002 19 2PY -0.00003 -0.00009 0.00000 0.00015 0.00016 20 2PZ 0.00005 0.00001 -0.00010 -0.00003 -0.00002 21 3S -0.00338 0.00193 0.00970 -0.00493 -0.00471 22 3PX -0.00075 0.00008 0.00305 -0.00086 0.00122 23 3PY 0.00142 -0.00089 -0.00218 0.00184 0.00200 24 3PZ -0.00157 0.00049 0.00337 -0.00131 -0.00095 25 4XX 0.00003 0.00001 -0.00031 0.00000 -0.00002 26 4YY 0.00001 0.00004 -0.00028 -0.00001 0.00004 27 4ZZ 0.00008 0.00002 -0.00029 -0.00001 0.00002 28 4XY 0.00000 0.00002 -0.00021 0.00002 -0.00003 29 4XZ -0.00004 -0.00001 -0.00003 0.00001 0.00002 30 4YZ -0.00001 -0.00002 -0.00011 0.00002 0.00006 31 3 C 1S 0.00000 0.00006 0.00000 0.00209 -0.00016 32 2S -0.00003 0.00033 0.00010 -0.00046 -0.00139 33 2PX 0.00005 -0.00006 -0.00013 -0.00011 -0.00009 34 2PY 0.00009 0.00003 -0.00015 0.00000 -0.00001 35 2PZ 0.00001 0.00005 -0.00003 -0.00010 -0.00007 36 3S 0.00189 -0.00340 -0.00494 0.00978 0.00855 37 3PX 0.00006 -0.00076 -0.00083 0.00305 -0.00188 38 3PY 0.00088 -0.00145 -0.00185 0.00220 0.00196 39 3PZ 0.00049 -0.00160 -0.00133 0.00345 0.00260 40 4XX 0.00001 0.00004 0.00001 -0.00031 -0.00006 41 4YY 0.00004 0.00000 -0.00001 -0.00029 -0.00034 42 4ZZ 0.00002 0.00008 -0.00002 -0.00029 -0.00026 43 4XY -0.00003 0.00000 -0.00002 0.00021 0.00002 44 4XZ -0.00001 -0.00004 0.00001 -0.00003 -0.00024 45 4YZ 0.00002 0.00001 -0.00002 0.00012 -0.00001 46 4 C 1S 0.00003 -0.00006 -0.00584 0.99303 0.00002 47 2S 0.00013 0.00023 -0.00068 0.04951 -0.00002 48 2PX 0.00001 -0.00002 0.00001 0.00001 0.00023 49 2PY 0.00003 -0.00005 -0.00008 -0.00052 -0.00008 50 2PZ 0.00000 0.00001 0.00001 0.00005 0.00005 51 3S -0.00067 -0.00182 0.00295 -0.01463 0.00071 52 3PX 0.00003 -0.00103 -0.00029 0.00185 0.00051 53 3PY -0.00126 0.00643 0.00348 -0.01029 -0.00257 54 3PZ -0.00031 0.00053 0.00059 -0.00113 -0.00034 55 4XX 0.00003 -0.00009 -0.00006 -0.00915 -0.00014 56 4YY 0.00008 -0.00096 -0.00016 -0.00805 -0.00002 57 4ZZ 0.00004 -0.00012 -0.00008 -0.00913 -0.00004 58 4XY -0.00001 0.00014 0.00001 -0.00021 0.00003 59 4XZ -0.00003 0.00005 0.00007 0.00005 0.00000 60 4YZ 0.00000 -0.00008 0.00001 0.00013 -0.00004 61 5 C 1S 0.00000 0.00002 0.00001 0.00216 0.00016 62 2S 0.00000 0.00018 0.00008 -0.00041 0.00010 63 2PX -0.00002 0.00001 0.00003 0.00013 -0.00010 64 2PY 0.00009 0.00004 -0.00012 0.00004 -0.00002 65 2PZ -0.00002 0.00000 0.00008 0.00018 -0.00005 66 3S 0.00213 -0.00242 -0.00579 0.00960 0.00038 67 3PX -0.00050 0.00131 0.00174 -0.00375 0.00001 68 3PY 0.00063 -0.00161 -0.00187 0.00252 0.00054 69 3PZ -0.00041 0.00118 0.00153 -0.00361 -0.00007 70 4XX 0.00003 -0.00001 -0.00003 -0.00025 0.00006 71 4YY 0.00005 -0.00009 0.00005 -0.00033 0.00005 72 4ZZ 0.00001 -0.00001 0.00001 -0.00035 0.00010 73 4XY 0.00001 -0.00001 0.00002 -0.00012 0.00001 74 4XZ -0.00001 -0.00005 0.00002 -0.00004 0.00000 75 4YZ 0.00002 -0.00001 0.00001 -0.00023 -0.00002 76 6 C 1S 0.00002 0.00000 0.00213 0.00004 0.00002 77 2S 0.00018 0.00000 -0.00040 0.00008 0.00001 78 2PX 0.00001 -0.00002 0.00013 0.00003 -0.00002 79 2PY -0.00004 -0.00009 -0.00004 0.00012 -0.00001 80 2PZ 0.00000 -0.00002 0.00018 0.00008 0.00002 81 3S -0.00238 0.00215 0.00958 -0.00575 -0.00079 82 3PX 0.00129 -0.00051 -0.00374 0.00172 0.00011 83 3PY 0.00161 -0.00064 -0.00250 0.00188 0.00015 84 3PZ 0.00117 -0.00042 -0.00360 0.00152 0.00007 85 4XX -0.00001 0.00003 -0.00025 -0.00003 0.00001 86 4YY -0.00009 0.00005 -0.00033 0.00004 -0.00002 87 4ZZ -0.00001 0.00001 -0.00035 0.00001 0.00001 88 4XY 0.00001 -0.00001 0.00012 -0.00002 0.00002 89 4XZ -0.00005 -0.00001 -0.00004 0.00002 -0.00001 90 4YZ 0.00001 -0.00002 0.00022 -0.00001 0.00002 91 7 H 1S -0.00004 0.00000 0.00005 0.00001 0.00015 92 2S -0.00054 0.00012 0.00088 -0.00029 -0.00009 93 8 H 1S 0.00000 -0.00004 0.00001 0.00006 -0.00020 94 2S 0.00012 -0.00056 -0.00030 0.00092 0.00010 95 9 H 1S 0.00001 -0.00009 -0.00007 0.00012 0.00003 96 2S 0.00010 -0.00079 -0.00045 0.00147 0.00002 97 10 H 1S -0.00008 0.00001 0.00012 -0.00007 0.00001 98 2S -0.00078 0.00010 0.00146 -0.00045 -0.00001 99 11 O 1S -0.00074 0.99265 -0.00007 0.00003 0.00012 100 2S 0.00012 0.02523 -0.00032 0.00108 0.00053 101 2PX 0.00000 -0.00017 0.00000 0.00003 -0.00001 102 2PY 0.00000 0.00110 0.00001 -0.00006 0.00006 103 2PZ 0.00000 0.00011 0.00001 -0.00002 -0.00001 104 3S -0.00102 0.01681 0.00234 -0.00764 -0.00332 105 3PX 0.00006 -0.00034 -0.00011 0.00029 0.00017 106 3PY -0.00024 0.00232 0.00050 -0.00291 -0.00089 107 3PZ 0.00001 0.00024 -0.00001 -0.00024 -0.00005 108 4XX 0.00010 -0.00840 -0.00021 0.00076 0.00032 109 4YY 0.00006 -0.00782 -0.00013 -0.00001 0.00028 110 4ZZ 0.00010 -0.00841 -0.00021 0.00077 0.00037 111 4XY 0.00001 -0.00010 -0.00002 0.00010 0.00004 112 4XZ 0.00001 -0.00002 -0.00001 -0.00006 0.00000 113 4YZ 0.00000 0.00007 0.00000 -0.00010 -0.00001 114 12 O 1S 0.99266 0.00080 0.00003 -0.00007 -0.00001 115 2S 0.02523 0.00016 0.00107 -0.00031 -0.00006 116 2PX -0.00016 0.00000 0.00003 0.00000 0.00000 117 2PY -0.00110 0.00000 0.00006 -0.00001 0.00001 118 2PZ 0.00011 0.00000 -0.00002 0.00001 0.00000 119 3S 0.01681 -0.00099 -0.00756 0.00225 0.00050 120 3PX -0.00033 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H 1S 0.52779 209 2S 0.30952 210 21 H 1S 0.52863 211 2S 0.32097 212 22 H 1S 0.52857 213 2S 0.32081 214 23 H 1S 0.52790 215 2S 0.30947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.389779 0.345979 -0.006872 -0.015291 -0.014874 0.373710 2 C 0.345979 5.460923 0.268317 -0.006373 -0.000090 -0.113274 3 C -0.006872 0.268317 5.458878 0.349595 -0.113450 -0.000141 4 C -0.015291 -0.006373 0.349595 4.385464 0.372933 -0.014966 5 C -0.014874 -0.000090 -0.113450 0.372933 5.245007 0.422581 6 C 0.373710 -0.113274 -0.000141 -0.014966 0.422581 5.244345 7 H -0.026124 0.342860 -0.031944 0.001953 -0.000480 0.006431 8 H 0.001980 -0.032408 0.342751 -0.025951 0.006483 -0.000477 9 H 0.003305 -0.000745 0.007194 -0.031787 0.341059 -0.035272 10 H -0.031965 0.007151 -0.000741 0.003287 -0.035057 0.341220 11 O -0.000104 0.004887 -0.073950 0.523334 -0.067695 0.005798 12 O 0.523318 -0.074000 0.004862 -0.000094 0.005732 -0.067395 13 C 0.002010 -0.033569 -0.032214 0.001778 0.000130 0.000123 14 C -0.000570 -0.032315 0.145371 -0.006012 -0.001323 -0.001253 15 C -0.001216 -0.029717 -0.006737 -0.005613 0.004372 0.000932 16 C -0.005919 -0.009253 -0.030782 -0.001202 0.001002 0.004810 17 C -0.007139 0.149641 -0.033712 -0.000548 -0.001323 -0.001455 18 H 0.000318 -0.002772 -0.002807 0.000317 -0.000006 -0.000006 19 H -0.000040 0.004022 0.003942 -0.000035 -0.000001 -0.000001 20 H -0.000004 0.002248 -0.017982 -0.001213 0.000076 -0.000030 21 H -0.000063 -0.000314 0.000072 0.001019 0.000445 0.000126 22 H 0.001115 -0.000022 -0.000324 -0.000065 0.000134 0.000465 23 H -0.001355 -0.018998 0.002430 -0.000006 -0.000032 0.000080 7 8 9 10 11 12 1 C -0.026124 0.001980 0.003305 -0.031965 -0.000104 0.523318 2 C 0.342860 -0.032408 -0.000745 0.007151 0.004887 -0.074000 3 C -0.031944 0.342751 0.007194 -0.000741 -0.073950 0.004862 4 C 0.001953 -0.025951 -0.031787 0.003287 0.523334 -0.000094 5 C -0.000480 0.006483 0.341059 -0.035057 -0.067695 0.005732 6 C 0.006431 -0.000477 -0.035272 0.341220 0.005798 -0.067395 7 H 0.555284 -0.006690 0.000016 -0.000160 -0.000053 0.002300 8 H -0.006690 0.555441 -0.000160 0.000016 0.002239 -0.000053 9 H 0.000016 -0.000160 0.561229 -0.007047 0.002063 -0.000070 10 H -0.000160 0.000016 -0.007047 0.561237 -0.000070 0.002038 11 O -0.000053 0.002239 0.002063 -0.000070 8.101233 0.000000 12 O 0.002300 -0.000053 -0.000070 0.002038 0.000000 8.099038 13 C -0.003206 -0.002993 0.000001 0.000001 0.000118 0.000124 14 C 0.000867 -0.010171 -0.000056 0.000010 -0.002869 -0.000019 15 C 0.000641 0.000980 -0.000096 0.000073 -0.001101 0.000078 16 C 0.001113 0.000638 0.000076 -0.000104 0.000079 -0.001166 17 C -0.011364 0.000804 0.000010 -0.000058 -0.000017 -0.002808 18 H 0.001441 0.001436 0.000000 0.000000 0.000000 0.000000 19 H 0.000045 0.000040 0.000000 0.000000 -0.000001 -0.000001 20 H -0.000079 -0.000268 0.000000 0.000000 0.002383 0.000000 21 H 0.000006 -0.000052 0.000040 0.000000 0.000016 0.000000 22 H -0.000055 0.000006 0.000000 0.000043 0.000000 0.000028 23 H -0.000380 -0.000083 0.000000 0.000000 0.000000 0.002575 13 14 15 16 17 18 1 C 0.002010 -0.000570 -0.001216 -0.005919 -0.007139 0.000318 2 C -0.033569 -0.032315 -0.029717 -0.009253 0.149641 -0.002772 3 C -0.032214 0.145371 -0.006737 -0.030782 -0.033712 -0.002807 4 C 0.001778 -0.006012 -0.005613 -0.001202 -0.000548 0.000317 5 C 0.000130 -0.001323 0.004372 0.001002 -0.001323 -0.000006 6 C 0.000123 -0.001253 0.000932 0.004810 -0.001455 -0.000006 7 H -0.003206 0.000867 0.000641 0.001113 -0.011364 0.001441 8 H -0.002993 -0.010171 0.000980 0.000638 0.000804 0.001436 9 H 0.000001 -0.000056 -0.000096 0.000076 0.000010 0.000000 10 H 0.000001 0.000010 0.000073 -0.000104 -0.000058 0.000000 11 O 0.000118 -0.002869 -0.001101 0.000079 -0.000017 0.000000 12 O 0.000124 -0.000019 0.000078 -0.001166 -0.002808 0.000000 13 C 5.114315 0.358788 -0.066086 -0.066339 0.358249 0.368415 14 C 0.358788 5.070858 0.485209 -0.056281 -0.069480 -0.034788 15 C -0.066086 0.485209 4.908815 0.562109 -0.056287 0.005616 16 C -0.066339 -0.056281 0.562109 4.915772 0.482706 0.005639 17 C 0.358249 -0.069480 -0.056287 0.482706 5.075795 -0.034819 18 H 0.368415 -0.034788 0.005616 0.005639 -0.034819 0.569940 19 H 0.347518 -0.028664 -0.001353 -0.001246 -0.028485 -0.031297 20 H -0.037763 0.366612 -0.039480 0.007187 0.005057 -0.001183 21 H 0.006036 -0.048823 0.370778 -0.046895 0.006334 -0.000113 22 H 0.006012 0.006343 -0.046662 0.370651 -0.048656 -0.000114 23 H -0.037400 0.005071 0.007192 -0.039461 0.366250 -0.001148 19 20 21 22 23 1 C -0.000040 -0.000004 -0.000063 0.001115 -0.001355 2 C 0.004022 0.002248 -0.000314 -0.000022 -0.018998 3 C 0.003942 -0.017982 0.000072 -0.000324 0.002430 4 C -0.000035 -0.001213 0.001019 -0.000065 -0.000006 5 C -0.000001 0.000076 0.000445 0.000134 -0.000032 6 C -0.000001 -0.000030 0.000126 0.000465 0.000080 7 H 0.000045 -0.000079 0.000006 -0.000055 -0.000380 8 H 0.000040 -0.000268 -0.000052 0.000006 -0.000083 9 H 0.000000 0.000000 0.000040 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000043 0.000000 11 O -0.000001 0.002383 0.000016 0.000000 0.000000 12 O -0.000001 0.000000 0.000000 0.000028 0.002575 13 C 0.347518 -0.037763 0.006036 0.006012 -0.037400 14 C -0.028664 0.366612 -0.048823 0.006343 0.005071 15 C -0.001353 -0.039480 0.370778 -0.046662 0.007192 16 C -0.001246 0.007187 -0.046895 0.370651 -0.039461 17 C -0.028485 0.005057 0.006334 -0.048656 0.366250 18 H -0.031297 -0.001183 -0.000113 -0.000114 -0.001148 19 H 0.561199 -0.000263 -0.000185 -0.000189 -0.000316 20 H -0.000263 0.555489 -0.003231 -0.000106 -0.000141 21 H -0.000185 -0.003231 0.568004 -0.003493 -0.000105 22 H -0.000189 -0.000106 -0.003493 0.567474 -0.003206 23 H -0.000316 -0.000141 -0.000105 -0.003206 0.556400 Mulliken charges: 1 1 C 0.470023 2 C -0.232181 3 C -0.231755 4 C 0.469477 5 C -0.165622 6 C -0.166352 7 H 0.167576 8 H 0.166492 9 H 0.160240 10 H 0.160124 11 O -0.496290 12 O -0.494487 13 C -0.284049 14 C -0.146506 15 C -0.092449 16 C -0.093133 17 C -0.148694 18 H 0.155932 19 H 0.175312 20 H 0.162691 21 H 0.150399 22 H 0.150619 23 H 0.162633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.470023 2 C -0.064605 3 C -0.065263 4 C 0.469477 5 C -0.005382 6 C -0.006228 11 O -0.496290 12 O -0.494487 13 C 0.047195 14 C 0.016185 15 C 0.057950 16 C 0.057486 17 C 0.013940 APT charges: 1 1 C -0.461328 2 C -0.531313 3 C -0.532782 4 C -0.463415 5 C -0.505007 6 C -0.504691 7 H 0.517381 8 H 0.516768 9 H 0.624298 10 H 0.624393 11 O 0.276919 12 O 0.277333 13 C -1.001816 14 C -0.535715 15 C -0.445812 16 C -0.445570 17 C -0.540286 18 H 0.418318 19 H 0.613753 20 H 0.551015 21 H 0.499799 22 H 0.498617 23 H 0.549139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.461328 2 C -0.013932 3 C -0.016014 4 C -0.463415 5 C 0.119291 6 C 0.119702 11 O 0.276919 12 O 0.277333 13 C 0.030256 14 C 0.015301 15 C 0.053987 16 C 0.053047 17 C 0.008853 Electronic spatial extent (au): = 1881.8645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8958 Y= 0.0284 Z= 1.0309 Tot= 3.0740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0174 YY= -90.9576 ZZ= -68.9832 XY= 0.1111 XZ= 4.9484 YZ= -0.0359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9686 YY= -13.9715 ZZ= 8.0029 XY= 0.1111 XZ= 4.9484 YZ= -0.0359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6179 YYY= 0.1182 ZZZ= -1.6072 XYY= -31.0729 XXY= 0.0609 XXZ= 1.9045 XZZ= 3.8362 YZZ= 0.0058 YYZ= 10.9814 XYZ= -0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.9974 YYYY= -1090.5786 ZZZZ= -380.8092 XXXY= 0.3060 XXXZ= 33.4942 YYYX= 0.8103 YYYZ= -0.1402 ZZZX= 6.2566 ZZZY= -0.0983 XXYY= -361.2130 XXZZ= -246.4896 YYZZ= -210.0389 XXYZ= -0.1451 YYXZ= 15.9269 ZZXY= 0.1002 N-N= 7.773209518774D+02 E-N=-2.893322849047D+03 KE= 5.701470455395D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133906 29.026212 2 O -19.132584 29.026214 3 O -10.275918 15.886672 4 O -10.274991 15.886649 5 O -10.228674 15.889335 6 O -10.228573 15.888988 7 O -10.215748 15.872891 8 O -10.214935 15.886840 9 O -10.212195 15.884404 10 O -10.212114 15.885177 11 O -10.211100 15.889304 12 O -10.206821 15.875561 13 O -10.206209 15.886637 14 O -1.032552 2.603941 15 O -1.030080 2.642779 16 O -0.889778 1.390134 17 O -0.832414 1.608829 18 O -0.769135 1.563786 19 O -0.728320 1.518469 20 O -0.726757 1.540865 21 O -0.685106 1.841263 22 O -0.623980 1.416084 23 O -0.584577 1.475670 24 O -0.579860 1.384649 25 O -0.547747 1.333907 26 O -0.536694 0.980625 27 O -0.493048 1.386808 28 O -0.482107 1.601737 29 O -0.467398 1.599516 30 O -0.466427 1.139443 31 O -0.447359 1.199533 32 O -0.417842 2.128078 33 O -0.404602 1.329086 34 O -0.402547 1.545712 35 O -0.402153 1.344358 36 O -0.395262 1.500937 37 O -0.392892 1.369154 38 O -0.390014 1.780717 39 O -0.378199 1.575860 40 O -0.369004 1.412178 41 O -0.330453 1.287863 42 O -0.287973 1.390786 43 O -0.265899 1.520931 44 O -0.253460 2.171013 45 O -0.249937 1.609390 46 O -0.241726 2.094537 47 V -0.088457 1.789934 48 V -0.033915 1.548030 49 V -0.022179 1.413346 50 V 0.045476 1.893081 51 V 0.069030 1.640501 52 V 0.081158 0.953365 53 V 0.108225 0.999401 54 V 0.120868 0.991073 55 V 0.135554 1.052281 56 V 0.139580 1.323410 57 V 0.151281 1.214629 58 V 0.152331 1.160352 59 V 0.159725 1.476577 60 V 0.174312 1.287895 61 V 0.174578 1.340076 62 V 0.196181 1.672993 63 V 0.199342 1.546850 64 V 0.208646 1.343066 65 V 0.216343 1.580750 66 V 0.247749 1.703779 67 V 0.261892 1.460104 68 V 0.294114 1.713640 69 V 0.315843 1.963985 70 V 0.331837 1.776429 71 V 0.340828 1.976877 72 V 0.358538 2.113079 73 V 0.369053 1.762480 74 V 0.429927 1.701263 75 V 0.445558 2.613382 76 V 0.482792 2.224248 77 V 0.485171 1.810317 78 V 0.502120 1.805335 79 V 0.521361 2.032501 80 V 0.529445 2.098215 81 V 0.541711 1.950543 82 V 0.548508 2.164776 83 V 0.562595 2.060891 84 V 0.565407 1.989428 85 V 0.586426 2.047445 86 V 0.596690 2.301361 87 V 0.618728 2.604872 88 V 0.623856 2.150717 89 V 0.646620 2.521529 90 V 0.656855 2.563469 91 V 0.664501 3.117204 92 V 0.674547 2.720475 93 V 0.690029 2.450555 94 V 0.724649 2.471851 95 V 0.731435 2.446725 96 V 0.742883 2.483294 97 V 0.746023 2.599066 98 V 0.768323 2.427937 99 V 0.790920 2.596890 100 V 0.811479 2.441696 101 V 0.812595 2.515428 102 V 0.819145 2.765095 103 V 0.827008 2.558608 104 V 0.829390 2.677217 105 V 0.837685 2.814474 106 V 0.841936 2.803601 107 V 0.866719 2.469212 108 V 0.877946 2.686113 109 V 0.880148 2.449325 110 V 0.893184 2.559681 111 V 0.922281 2.444546 112 V 0.923580 2.470663 113 V 0.932063 2.521770 114 V 0.946174 2.696299 115 V 0.956149 2.348646 116 V 0.962807 2.609426 117 V 0.991691 2.785636 118 V 1.025701 2.473239 119 V 1.045147 3.042711 120 V 1.058176 2.928590 121 V 1.065993 2.737461 122 V 1.090844 2.464427 123 V 1.126744 3.002483 124 V 1.139749 2.347824 125 V 1.185683 2.471040 126 V 1.200531 2.469410 127 V 1.228671 2.517111 128 V 1.235967 2.475995 129 V 1.274068 2.386616 130 V 1.276751 2.444041 131 V 1.343412 2.778535 132 V 1.362713 2.638831 133 V 1.402097 2.544159 134 V 1.415168 2.657501 135 V 1.422189 2.614382 136 V 1.437009 2.695911 137 V 1.445468 2.692836 138 V 1.461091 2.638826 139 V 1.493138 2.728763 140 V 1.540626 2.914157 141 V 1.545916 2.752932 142 V 1.558299 2.737258 143 V 1.629847 2.902866 144 V 1.634841 2.831758 145 V 1.658881 2.924710 146 V 1.699141 3.242789 147 V 1.771198 2.848437 148 V 1.775317 3.079154 149 V 1.800479 3.093671 150 V 1.831326 2.926185 151 V 1.841728 3.091263 152 V 1.850620 3.398644 153 V 1.859207 3.129575 154 V 1.885764 3.222752 155 V 1.899970 3.160314 156 V 1.909788 3.213764 157 V 1.923466 3.225858 158 V 1.927448 3.429520 159 V 1.937934 3.317708 160 V 1.978056 3.645754 161 V 1.993432 3.404091 162 V 2.024994 3.559084 163 V 2.036048 3.461154 164 V 2.046545 3.529105 165 V 2.078831 3.396666 166 V 2.104275 3.496398 167 V 2.114224 3.503806 168 V 2.126047 3.583357 169 V 2.132666 3.504197 170 V 2.214068 3.718467 171 V 2.216295 3.722193 172 V 2.229614 3.576914 173 V 2.231962 3.550741 174 V 2.280085 3.625445 175 V 2.292784 3.653489 176 V 2.299869 3.696678 177 V 2.325174 3.807539 178 V 2.343585 3.655389 179 V 2.376292 3.762458 180 V 2.400857 3.720676 181 V 2.438230 3.984329 182 V 2.470280 3.843542 183 V 2.508837 4.152359 184 V 2.557744 4.007450 185 V 2.579834 4.077822 186 V 2.596673 3.896980 187 V 2.621240 4.510150 188 V 2.628088 4.146668 189 V 2.637393 4.233942 190 V 2.640746 4.158851 191 V 2.659744 4.348862 192 V 2.669662 4.293509 193 V 2.710376 4.460395 194 V 2.748258 4.520389 195 V 2.818180 4.485329 196 V 2.904082 4.737245 197 V 2.946781 4.460370 198 V 2.968004 4.631147 199 V 2.977645 5.009606 200 V 3.008179 5.053043 201 V 3.179052 4.850892 202 V 3.233165 5.147710 203 V 3.991173 10.243337 204 V 4.027230 10.102238 205 V 4.081665 10.483406 206 V 4.183854 10.256584 207 V 4.256338 10.348981 208 V 4.312962 10.413726 209 V 4.344914 10.550095 210 V 4.365884 10.494565 211 V 4.524453 10.477909 212 V 4.549662 10.822490 213 V 4.658923 10.819661 214 V 4.669495 11.210850 215 V 4.943684 11.814067 Total kinetic energy from orbitals= 5.701470455395D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.165 -1.257 285.001 -12.523 0.732 168.131 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 -0.000009061 0.000020620 -0.000001922 2 6 0.008581842 -0.002118552 0.005134330 3 6 0.008793599 0.002150504 0.005299115 4 6 -0.000009484 -0.000013449 0.000003464 5 6 -0.000003347 0.000009407 -0.000008191 6 6 -0.000002638 -0.000012122 -0.000004996 7 1 -0.000009699 0.000003241 -0.000001640 8 1 -0.000012395 -0.000005207 -0.000002768 9 1 0.000004610 0.000000842 -0.000001512 10 1 0.000005227 -0.000000243 -0.000000784 11 8 -0.000002367 0.000024522 0.000003864 12 8 0.000000352 -0.000027992 0.000007642 13 6 -0.000022896 -0.000001551 -0.000035147 14 6 -0.008770999 -0.002170052 -0.005329422 15 6 0.000040970 -0.000039226 0.000033284 16 6 -0.000013225 0.000045871 0.000029854 17 6 -0.008531996 0.002131548 -0.005175354 18 1 -0.000000415 0.000002500 -0.000003476 19 1 -0.000013496 0.000000223 0.000012629 20 1 0.000001478 0.000008683 0.000014607 21 1 -0.000010669 0.000003430 0.000005918 22 1 -0.000014652 -0.000002375 0.000009744 23 1 -0.000000741 -0.000010623 0.000010763 ------------------------------------------------------------------- Cartesian Forces: Max 0.008793599 RMS 0.002492624 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010311824 RMS 0.001156771 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02996 0.00161 0.00476 0.00554 0.00823 Eigenvalues --- 0.01279 0.01299 0.01505 0.01627 0.01726 Eigenvalues --- 0.02030 0.02166 0.02387 0.02716 0.02817 Eigenvalues --- 0.03105 0.03458 0.03598 0.03703 0.04079 Eigenvalues --- 0.04109 0.04413 0.04889 0.05142 0.05369 Eigenvalues --- 0.06158 0.07335 0.07997 0.08400 0.09439 Eigenvalues --- 0.10260 0.10366 0.10949 0.12007 0.13326 Eigenvalues --- 0.15684 0.16055 0.17866 0.20744 0.21617 Eigenvalues --- 0.22857 0.24811 0.25240 0.28525 0.30150 Eigenvalues --- 0.30524 0.30713 0.31394 0.32707 0.34763 Eigenvalues --- 0.35713 0.35870 0.36117 0.36174 0.36509 Eigenvalues --- 0.36555 0.36604 0.36981 0.37303 0.43691 Eigenvalues --- 0.55516 0.81490 0.81726 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D53 1 -0.57679 -0.57643 -0.14202 0.13996 0.13813 D62 R4 D5 D32 D2 1 -0.13747 0.12668 0.11596 -0.11329 0.10193 RFO step: Lambda0=4.171915606D-03 Lambda=-1.20507084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01880083 RMS(Int)= 0.00070288 Iteration 2 RMS(Cart)= 0.00062483 RMS(Int)= 0.00043245 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80621 0.00000 0.00000 -0.00952 -0.00928 2.79693 R2 2.81160 0.00000 0.00000 0.00141 0.00126 2.81285 R3 2.31767 0.00003 0.00000 0.00157 0.00157 2.31925 R4 2.71370 0.00053 0.00000 -0.04234 -0.04212 2.67157 R5 2.05468 0.00000 0.00000 -0.00211 -0.00211 2.05257 R6 3.94953 -0.01014 0.00000 0.17495 0.17479 4.12432 R7 2.80095 0.00001 0.00000 -0.00370 -0.00356 2.79739 R8 2.05410 0.00000 0.00000 -0.00141 -0.00141 2.05269 R9 4.01069 -0.01031 0.00000 0.11224 0.11233 4.12303 R10 2.81272 0.00000 0.00000 0.00026 0.00001 2.81273 R11 2.31865 0.00002 0.00000 0.00056 0.00056 2.31921 R12 2.54207 0.00002 0.00000 -0.00030 -0.00068 2.54140 R13 2.05497 0.00000 0.00000 -0.00014 -0.00014 2.05483 R14 2.05495 0.00000 0.00000 -0.00012 -0.00012 2.05483 R15 2.86379 -0.00029 0.00000 -0.00569 -0.00582 2.85797 R16 2.86628 -0.00029 0.00000 -0.00847 -0.00830 2.85798 R17 2.06343 0.00000 0.00000 -0.00115 -0.00115 2.06229 R18 2.08150 -0.00001 0.00000 0.00205 0.00205 2.08355 R19 2.69392 -0.00002 0.00000 -0.03191 -0.03198 2.66194 R20 2.05095 0.00001 0.00000 -0.00107 -0.00107 2.04988 R21 2.61325 -0.00021 0.00000 0.02385 0.02397 2.63722 R22 2.04946 0.00001 0.00000 -0.00018 -0.00018 2.04927 R23 2.69787 -0.00002 0.00000 -0.03654 -0.03638 2.66148 R24 2.04941 0.00001 0.00000 -0.00014 -0.00014 2.04927 R25 2.05144 0.00001 0.00000 -0.00166 -0.00166 2.04979 A1 2.03646 0.00003 0.00000 -0.00376 -0.00326 2.03320 A2 2.14076 -0.00001 0.00000 0.00310 0.00284 2.14360 A3 2.10597 -0.00002 0.00000 0.00067 0.00041 2.10638 A4 2.09541 -0.00007 0.00000 0.01069 0.01001 2.10543 A5 1.97205 0.00005 0.00000 0.01833 0.01561 1.98766 A6 1.77781 -0.00020 0.00000 -0.03660 -0.03638 1.74143 A7 2.06556 -0.00001 0.00000 0.02541 0.02378 2.08934 A8 1.78447 0.00034 0.00000 -0.00784 -0.00797 1.77651 A9 1.66058 -0.00010 0.00000 -0.05249 -0.05185 1.60873 A10 2.09961 -0.00008 0.00000 0.00590 0.00589 2.10551 A11 2.07006 -0.00002 0.00000 0.02012 0.01932 2.08937 A12 1.77005 0.00039 0.00000 0.00695 0.00685 1.77690 A13 1.97661 0.00006 0.00000 0.01319 0.01118 1.98780 A14 1.77486 -0.00022 0.00000 -0.03427 -0.03425 1.74061 A15 1.65466 -0.00011 0.00000 -0.04640 -0.04606 1.60860 A16 2.03599 0.00003 0.00000 -0.00316 -0.00285 2.03314 A17 2.14293 -0.00001 0.00000 0.00076 0.00060 2.14353 A18 2.10427 -0.00002 0.00000 0.00240 0.00224 2.10650 A19 2.13193 0.00003 0.00000 -0.00249 -0.00270 2.12923 A20 2.01757 -0.00002 0.00000 0.00097 0.00107 2.01864 A21 2.13200 -0.00002 0.00000 0.00177 0.00188 2.13388 A22 2.13085 0.00003 0.00000 -0.00147 -0.00160 2.12925 A23 2.01811 -0.00002 0.00000 0.00047 0.00053 2.01864 A24 2.13257 -0.00002 0.00000 0.00121 0.00126 2.13383 A25 1.72171 -0.00021 0.00000 0.01263 0.01230 1.73401 A26 2.01987 0.00001 0.00000 0.00626 0.00622 2.02610 A27 1.90216 0.00012 0.00000 -0.00988 -0.00981 1.89235 A28 2.01960 0.00002 0.00000 0.00681 0.00677 2.02636 A29 1.90113 0.00011 0.00000 -0.00915 -0.00905 1.89208 A30 1.89119 -0.00004 0.00000 -0.00697 -0.00698 1.88421 A31 1.58222 -0.00027 0.00000 -0.02185 -0.02166 1.56057 A32 1.79522 -0.00004 0.00000 -0.01393 -0.01364 1.78158 A33 1.80895 0.00022 0.00000 -0.02740 -0.02736 1.78160 A34 1.84209 0.00020 0.00000 0.01427 0.01335 1.85544 A35 2.15101 -0.00006 0.00000 0.00818 0.00733 2.15834 A36 2.15105 -0.00010 0.00000 0.01333 0.01263 2.16368 A37 1.89806 -0.00011 0.00000 0.00204 0.00178 1.89985 A38 2.18125 0.00006 0.00000 0.00255 0.00267 2.18393 A39 2.19529 0.00003 0.00000 -0.00456 -0.00443 2.19086 A40 1.89774 -0.00013 0.00000 0.00229 0.00224 1.89998 A41 2.19536 0.00004 0.00000 -0.00463 -0.00461 2.19074 A42 2.18091 0.00007 0.00000 0.00292 0.00294 2.18386 A43 1.59721 -0.00030 0.00000 -0.03720 -0.03695 1.56026 A44 1.80368 -0.00007 0.00000 -0.02219 -0.02197 1.78171 A45 1.81017 0.00025 0.00000 -0.02900 -0.02862 1.78155 A46 1.83889 0.00021 0.00000 0.01787 0.01660 1.85549 A47 2.14683 -0.00006 0.00000 0.01318 0.01132 2.15814 A48 2.14537 -0.00010 0.00000 0.01989 0.01856 2.16392 D1 -0.20585 -0.00006 0.00000 0.02157 0.02175 -0.18410 D2 -2.77663 -0.00001 0.00000 -0.08014 -0.08036 -2.85700 D3 1.74599 0.00018 0.00000 -0.00918 -0.00927 1.73673 D4 2.93827 -0.00006 0.00000 0.01328 0.01350 2.95177 D5 0.36749 0.00000 0.00000 -0.08843 -0.08862 0.27887 D6 -1.39307 0.00018 0.00000 -0.01746 -0.01752 -1.41059 D7 0.20462 0.00008 0.00000 -0.01813 -0.01812 0.18650 D8 -2.99750 0.00003 0.00000 -0.01437 -0.01434 -3.01184 D9 -2.93945 0.00008 0.00000 -0.01002 -0.01005 -2.94950 D10 0.14162 0.00003 0.00000 -0.00626 -0.00627 0.13535 D11 0.00989 -0.00001 0.00000 -0.00895 -0.00907 0.00082 D12 -2.55719 0.00005 0.00000 -0.08818 -0.08860 -2.64579 D13 1.94621 -0.00005 0.00000 -0.04392 -0.04413 1.90208 D14 2.55084 -0.00005 0.00000 0.09550 0.09598 2.64682 D15 -0.01624 0.00001 0.00000 0.01627 0.01645 0.00021 D16 -1.79602 -0.00009 0.00000 0.06053 0.06092 -1.73510 D17 -1.93838 0.00004 0.00000 0.03722 0.03722 -1.90116 D18 1.77772 0.00009 0.00000 -0.04202 -0.04231 1.73542 D19 -0.00206 0.00000 0.00000 0.00224 0.00216 0.00011 D20 -2.85198 -0.00009 0.00000 0.00016 0.00035 -2.85163 D21 -0.99884 0.00005 0.00000 0.00700 0.00700 -0.99184 D22 1.25715 0.00002 0.00000 0.00385 0.00382 1.26097 D23 -0.67554 -0.00011 0.00000 -0.00623 -0.00593 -0.68146 D24 1.17760 0.00002 0.00000 0.00061 0.00073 1.17833 D25 -2.84959 0.00000 0.00000 -0.00254 -0.00246 -2.85205 D26 1.42739 -0.00007 0.00000 0.00261 0.00246 1.42985 D27 -3.00266 0.00006 0.00000 0.00945 0.00911 -2.99355 D28 -0.74666 0.00003 0.00000 0.00630 0.00592 -0.74074 D29 0.19144 0.00008 0.00000 -0.00855 -0.00863 0.18281 D30 -2.94857 0.00008 0.00000 -0.00448 -0.00457 -2.95314 D31 2.78704 0.00000 0.00000 0.06904 0.06922 2.85626 D32 -0.35297 0.00001 0.00000 0.07312 0.07328 -0.27969 D33 -1.74231 -0.00021 0.00000 0.00432 0.00435 -1.73796 D34 1.40087 -0.00021 0.00000 0.00839 0.00841 1.40927 D35 0.68007 0.00011 0.00000 0.00169 0.00118 0.68125 D36 -1.17191 -0.00003 0.00000 -0.00664 -0.00664 -1.17855 D37 2.85364 0.00000 0.00000 -0.00133 -0.00152 2.85212 D38 2.85420 0.00009 0.00000 -0.00244 -0.00286 2.85133 D39 1.00222 -0.00005 0.00000 -0.01077 -0.01068 0.99154 D40 -1.25541 -0.00002 0.00000 -0.00546 -0.00556 -1.26098 D41 -1.42259 0.00007 0.00000 -0.00763 -0.00754 -1.43013 D42 3.00861 -0.00006 0.00000 -0.01596 -0.01536 2.99326 D43 0.75098 -0.00003 0.00000 -0.01065 -0.01024 0.74075 D44 -0.20102 -0.00008 0.00000 0.01517 0.01521 -0.18581 D45 3.00166 -0.00003 0.00000 0.01056 0.01059 3.01225 D46 2.93903 -0.00009 0.00000 0.01120 0.01124 2.95027 D47 -0.14148 -0.00003 0.00000 0.00659 0.00662 -0.13486 D48 0.00081 0.00000 0.00000 -0.00104 -0.00101 -0.00020 D49 -3.07630 0.00005 0.00000 -0.00501 -0.00500 -3.08130 D50 3.07733 -0.00006 0.00000 0.00383 0.00387 3.08120 D51 0.00022 0.00000 0.00000 -0.00014 -0.00012 0.00010 D52 -1.22217 0.00017 0.00000 -0.03999 -0.04009 -1.26226 D53 0.58501 0.00006 0.00000 -0.05967 -0.05976 0.52525 D54 -3.08676 0.00010 0.00000 0.00659 0.00659 -3.08017 D55 0.94357 0.00005 0.00000 -0.01983 -0.01986 0.92371 D56 2.75075 -0.00006 0.00000 -0.03951 -0.03953 2.71122 D57 -0.92102 -0.00002 0.00000 0.02675 0.02682 -0.89420 D58 3.07948 0.00010 0.00000 -0.03235 -0.03236 3.04712 D59 -1.39652 -0.00001 0.00000 -0.05203 -0.05203 -1.44855 D60 1.21489 0.00003 0.00000 0.01423 0.01432 1.22922 D61 1.23281 -0.00019 0.00000 0.02929 0.02929 1.26210 D62 -0.58723 -0.00006 0.00000 0.06146 0.06178 -0.52545 D63 3.10827 -0.00011 0.00000 -0.02852 -0.02856 3.07971 D64 -0.93312 -0.00007 0.00000 0.00953 0.00944 -0.92369 D65 -2.75317 0.00007 0.00000 0.04170 0.04193 -2.71124 D66 0.94233 0.00002 0.00000 -0.04828 -0.04841 0.89392 D67 -3.06803 -0.00012 0.00000 0.02107 0.02096 -3.04707 D68 1.39511 0.00002 0.00000 0.05324 0.05345 1.44857 D69 -1.19258 -0.00004 0.00000 -0.03674 -0.03689 -1.22946 D70 1.25991 -0.00033 0.00000 0.01270 0.01279 1.27270 D71 -1.74785 -0.00018 0.00000 0.01290 0.01295 -1.73490 D72 -0.38662 -0.00008 0.00000 0.03659 0.03680 -0.34982 D73 2.88881 0.00006 0.00000 0.03679 0.03695 2.92576 D74 -2.99801 -0.00013 0.00000 -0.02770 -0.02778 -3.02579 D75 0.27741 0.00001 0.00000 -0.02750 -0.02763 0.24979 D76 -0.00537 0.00002 0.00000 0.00512 0.00509 -0.00028 D77 -3.00719 0.00015 0.00000 0.00037 0.00038 -3.00681 D78 3.00104 -0.00013 0.00000 0.00561 0.00562 3.00666 D79 -0.00078 0.00000 0.00000 0.00085 0.00091 0.00013 D80 -1.26972 0.00035 0.00000 -0.00227 -0.00225 -1.27197 D81 0.39451 0.00006 0.00000 -0.04398 -0.04424 0.35028 D82 2.98279 0.00013 0.00000 0.04322 0.04358 3.02636 D83 1.73353 0.00021 0.00000 0.00169 0.00169 1.73522 D84 -2.88542 -0.00008 0.00000 -0.04002 -0.04030 -2.92572 D85 -0.29715 0.00000 0.00000 0.04718 0.04752 -0.24963 Item Value Threshold Converged? Maximum Force 0.010312 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.075667 0.001800 NO RMS Displacement 0.018802 0.001200 NO Predicted change in Energy= 1.718297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107270 -1.460376 -0.266453 2 6 0 -0.123578 -0.704825 -1.073982 3 6 0 -0.123266 0.708907 -1.071118 4 6 0 -1.106078 1.461840 -0.259637 5 6 0 -1.908297 0.671255 0.713428 6 6 0 -1.908766 -0.673591 0.710377 7 1 0 0.232203 -1.241462 -1.948749 8 1 0 0.232582 1.248986 -1.943814 9 1 0 -2.533902 1.250376 1.388419 10 1 0 -2.534860 -1.255290 1.382688 11 8 0 -1.271870 2.672780 -0.370726 12 8 0 -1.274625 -2.670562 -0.383447 13 6 0 2.386625 0.000974 -0.647621 14 6 0 1.696246 1.152753 0.048115 15 6 0 1.367195 0.695119 1.339067 16 6 0 1.367515 -0.700435 1.336516 17 6 0 1.696338 -1.153294 0.044086 18 1 0 2.342469 0.003051 -1.738040 19 1 0 3.448377 0.000311 -0.350413 20 1 0 1.867061 2.194761 -0.200330 21 1 0 1.036297 1.323694 2.158448 22 1 0 1.036771 -1.332051 2.153616 23 1 0 1.867064 -2.194288 -0.208422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480071 0.000000 3 C 2.514267 1.413735 0.000000 4 C 2.922224 2.514538 1.480314 0.000000 5 C 2.479045 2.876396 2.524353 1.488434 0.000000 6 C 1.488498 2.524245 2.876289 2.478972 1.344849 7 H 2.161534 1.086175 2.168071 3.457157 3.915024 8 H 3.456788 2.168141 1.086237 2.161889 3.460934 9 H 3.481674 3.961804 3.486212 2.190773 1.087370 10 H 2.190831 3.486047 3.961695 3.481587 2.133558 11 O 4.137746 3.636118 2.380469 1.227274 2.363584 12 O 1.227292 2.380309 3.635840 4.137690 3.573852 13 C 3.806328 2.642168 2.641982 3.805737 4.555006 14 C 3.845400 2.832217 2.181813 2.836066 3.696919 15 C 3.653332 3.163077 2.833842 3.043156 3.334792 16 C 3.044927 2.834410 3.163127 3.652643 3.605650 17 C 2.837420 2.182497 2.832390 3.845089 4.095167 18 H 4.025902 2.650178 2.650069 4.025694 4.952292 19 H 4.784828 3.712092 3.711894 4.784074 5.502352 20 H 4.712859 3.624018 2.632002 3.062719 4.172451 21 H 4.269201 3.988585 3.486065 3.233573 3.344307 22 H 3.235756 3.486720 3.988748 4.268656 3.841979 23 H 3.064092 2.632555 3.624114 4.712692 4.828508 6 7 8 9 10 6 C 0.000000 7 H 3.460806 0.000000 8 H 3.914895 2.490453 0.000000 9 H 2.133584 4.999728 4.330959 0.000000 10 H 1.087368 4.330739 4.999575 2.505673 0.000000 11 O 3.573880 4.480366 2.600993 2.590472 4.483229 12 O 2.363574 2.600582 4.479875 4.483195 2.590448 13 C 4.555171 2.806798 2.806698 5.469739 5.470043 14 C 4.095148 3.444292 2.473733 4.438479 5.047972 15 C 3.605626 3.980991 3.517304 3.940723 4.362572 16 C 3.335684 3.517756 3.981065 4.362271 3.941894 17 C 3.697409 2.474440 3.444601 5.047751 4.439065 18 H 4.952332 2.458950 2.458927 5.925331 5.925429 19 H 5.502582 3.800060 3.799928 6.354042 6.354471 20 H 4.828426 4.187763 2.570165 4.773307 5.812548 21 H 3.841803 4.908733 4.180920 3.653031 4.472821 22 H 3.345550 4.181499 4.908911 4.472601 3.654692 23 H 4.172961 2.570873 4.187989 5.812410 4.773917 11 12 13 14 15 11 O 0.000000 12 O 5.343357 0.000000 13 C 4.538700 4.540005 0.000000 14 C 3.360896 4.861076 1.512370 0.000000 15 C 3.714727 4.612383 2.338376 1.408639 0.000000 16 C 4.610814 3.717603 2.338238 2.280865 1.395557 17 C 4.860161 3.363258 1.512379 2.306051 2.280778 18 H 4.696854 4.697499 1.091315 2.220307 3.301319 19 H 5.424318 5.425993 1.102565 2.134692 2.769192 20 H 3.179689 5.794401 2.298416 1.084751 2.206476 21 H 3.680270 5.268365 3.383341 2.217716 1.084428 22 H 5.266953 3.683864 3.383192 3.322995 2.209545 23 H 5.793755 3.182401 2.298264 3.361201 3.315610 16 17 18 19 20 16 C 0.000000 17 C 1.408397 0.000000 18 H 3.301260 2.220493 0.000000 19 H 2.768892 2.134496 1.774415 0.000000 20 H 3.315660 3.361303 2.719220 2.709003 0.000000 21 H 2.209610 3.322899 4.316573 3.723421 2.648162 22 H 1.084428 2.217454 4.316518 3.723062 4.320746 23 H 2.206350 1.084701 2.719198 2.708685 4.389056 21 22 23 21 H 0.000000 22 H 2.655749 0.000000 23 H 4.320700 2.648030 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.111587 1.458931 -0.257368 2 6 0 0.129669 0.707243 -1.070641 3 6 0 0.126623 -0.706489 -1.071213 4 6 0 1.104740 -1.463286 -0.257656 5 6 0 1.904594 -0.676614 0.720515 6 6 0 1.907665 0.668232 0.720733 7 1 0 -0.221586 1.246684 -1.945511 8 1 0 -0.226781 -1.243764 -1.946628 9 1 0 2.526386 -1.258577 1.396583 10 1 0 2.532193 1.247089 1.396943 11 8 0 1.268641 -2.674271 -0.371025 12 8 0 1.281737 2.669070 -0.370753 13 6 0 -2.383568 0.005272 -0.655996 14 6 0 -1.698188 -1.149521 0.039683 15 6 0 -1.373406 -0.695653 1.333044 16 6 0 -1.371029 0.699901 1.333882 17 6 0 -1.693823 1.156525 0.041256 18 1 0 -2.335068 0.005751 -1.746233 19 1 0 -3.446493 0.007271 -0.363019 20 1 0 -1.870017 -2.190592 -0.211971 21 1 0 -1.046989 -1.326850 2.152207 22 1 0 -1.042330 1.328895 2.153825 23 1 0 -1.861536 2.198455 -0.209400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0456920 0.9929738 0.6677994 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 777.0952372931 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G actual endo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000679 0.001718 0.001348 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.529223114 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470041 -0.000172990 0.000165248 2 6 0.001599651 -0.001172947 0.000863642 3 6 0.001597112 0.001257008 0.000931329 4 6 -0.000441171 0.000128307 0.000054228 5 6 -0.000068496 0.000176759 0.000011172 6 6 -0.000078770 -0.000180083 -0.000016806 7 1 -0.000118746 0.000046368 -0.000208061 8 1 -0.000146220 -0.000060337 -0.000173269 9 1 -0.000000138 0.000001835 0.000000565 10 1 -0.000000254 -0.000004308 -0.000000507 11 8 0.000106920 -0.000092501 -0.000001087 12 8 0.000114590 0.000089680 0.000001436 13 6 0.000864771 0.000006763 0.000104522 14 6 -0.001468839 -0.000014113 -0.001530870 15 6 -0.000167138 0.000231292 0.000621578 16 6 -0.000295782 -0.000199321 0.000761921 17 6 -0.001416782 -0.000000936 -0.001698975 18 1 0.000001077 -0.000014686 -0.000049446 19 1 -0.000029021 0.000013072 -0.000051439 20 1 0.000111028 0.000037588 0.000056061 21 1 0.000096705 0.000020874 0.000044857 22 1 0.000092374 -0.000022575 0.000051518 23 1 0.000117171 -0.000074750 0.000062384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698975 RMS 0.000562100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001352149 RMS 0.000206588 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02798 0.00165 0.00476 0.00556 0.00823 Eigenvalues --- 0.01279 0.01299 0.01506 0.01626 0.01726 Eigenvalues --- 0.02029 0.02166 0.02385 0.02704 0.02802 Eigenvalues --- 0.03089 0.03457 0.03597 0.03700 0.04063 Eigenvalues --- 0.04101 0.04410 0.04882 0.05137 0.05364 Eigenvalues --- 0.06155 0.07329 0.07966 0.08398 0.09432 Eigenvalues --- 0.10258 0.10366 0.10948 0.12005 0.13320 Eigenvalues --- 0.15676 0.16048 0.17860 0.20744 0.21611 Eigenvalues --- 0.22861 0.24806 0.25234 0.28524 0.30161 Eigenvalues --- 0.30536 0.30704 0.31394 0.32707 0.34763 Eigenvalues --- 0.35713 0.35872 0.36117 0.36174 0.36510 Eigenvalues --- 0.36555 0.36604 0.36981 0.37304 0.43723 Eigenvalues --- 0.55525 0.81490 0.81726 Eigenvectors required to have negative eigenvalues: R9 R6 D14 D12 D53 1 0.57859 0.56894 0.14478 -0.14422 -0.14154 D62 R4 D5 D32 D2 1 0.14139 -0.12137 -0.11588 0.11514 -0.10120 RFO step: Lambda0=1.544413199D-04 Lambda=-1.81712595D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392678 RMS(Int)= 0.00001798 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79693 0.00036 0.00000 0.00052 0.00052 2.79745 R2 2.81285 0.00008 0.00000 -0.00005 -0.00006 2.81280 R3 2.31925 -0.00010 0.00000 -0.00002 -0.00002 2.31922 R4 2.67157 0.00088 0.00000 -0.00635 -0.00635 2.66522 R5 2.05257 0.00011 0.00000 0.00003 0.00003 2.05260 R6 4.12432 -0.00135 0.00000 0.03405 0.03405 4.15837 R7 2.79739 0.00027 0.00000 -0.00042 -0.00042 2.79697 R8 2.05269 0.00006 0.00000 -0.00015 -0.00015 2.05254 R9 4.12303 -0.00133 0.00000 0.04131 0.04131 4.16434 R10 2.81273 0.00010 0.00000 0.00019 0.00019 2.81292 R11 2.31921 -0.00011 0.00000 0.00010 0.00010 2.31931 R12 2.54140 0.00028 0.00000 0.00019 0.00018 2.54158 R13 2.05483 0.00000 0.00000 -0.00003 -0.00003 2.05480 R14 2.05483 0.00000 0.00000 -0.00003 -0.00003 2.05480 R15 2.85797 0.00037 0.00000 -0.00056 -0.00056 2.85741 R16 2.85798 0.00036 0.00000 -0.00039 -0.00039 2.85759 R17 2.06229 0.00005 0.00000 0.00004 0.00004 2.06233 R18 2.08355 -0.00004 0.00000 0.00010 0.00010 2.08365 R19 2.66194 0.00067 0.00000 -0.00540 -0.00539 2.65655 R20 2.04988 0.00004 0.00000 -0.00017 -0.00017 2.04971 R21 2.63722 0.00031 0.00000 0.00607 0.00607 2.64329 R22 2.04927 0.00002 0.00000 0.00000 0.00000 2.04927 R23 2.66148 0.00079 0.00000 -0.00452 -0.00453 2.65696 R24 2.04927 0.00002 0.00000 0.00000 0.00000 2.04927 R25 2.04979 0.00008 0.00000 -0.00004 -0.00004 2.04975 A1 2.03320 0.00004 0.00000 0.00009 0.00009 2.03328 A2 2.14360 -0.00011 0.00000 -0.00062 -0.00062 2.14297 A3 2.10638 0.00007 0.00000 0.00053 0.00053 2.10691 A4 2.10543 -0.00011 0.00000 0.00110 0.00109 2.10652 A5 1.98766 0.00007 0.00000 0.00233 0.00228 1.98994 A6 1.74143 0.00014 0.00000 -0.00521 -0.00520 1.73623 A7 2.08934 -0.00003 0.00000 0.00249 0.00246 2.09180 A8 1.77651 0.00003 0.00000 0.00033 0.00033 1.77683 A9 1.60873 -0.00002 0.00000 -0.00794 -0.00793 1.60080 A10 2.10551 -0.00011 0.00000 0.00127 0.00125 2.10676 A11 2.08937 -0.00003 0.00000 0.00279 0.00275 2.09212 A12 1.77690 0.00001 0.00000 -0.00147 -0.00147 1.77543 A13 1.98780 0.00006 0.00000 0.00256 0.00250 1.99030 A14 1.74061 0.00016 0.00000 -0.00446 -0.00445 1.73615 A15 1.60860 0.00000 0.00000 -0.00829 -0.00828 1.60032 A16 2.03314 0.00005 0.00000 0.00012 0.00012 2.03326 A17 2.14353 -0.00011 0.00000 -0.00035 -0.00035 2.14317 A18 2.10650 0.00006 0.00000 0.00022 0.00022 2.10672 A19 2.12923 0.00007 0.00000 -0.00011 -0.00011 2.12911 A20 2.01864 -0.00004 0.00000 -0.00002 -0.00001 2.01863 A21 2.13388 -0.00003 0.00000 0.00020 0.00021 2.13408 A22 2.12925 0.00006 0.00000 -0.00025 -0.00026 2.12899 A23 2.01864 -0.00003 0.00000 0.00005 0.00005 2.01870 A24 2.13383 -0.00003 0.00000 0.00031 0.00031 2.13415 A25 1.73401 -0.00004 0.00000 0.00279 0.00277 1.73678 A26 2.02610 -0.00002 0.00000 0.00102 0.00102 2.02712 A27 1.89235 0.00007 0.00000 -0.00177 -0.00177 1.89058 A28 2.02636 -0.00005 0.00000 0.00074 0.00074 2.02711 A29 1.89208 0.00008 0.00000 -0.00161 -0.00161 1.89047 A30 1.88421 -0.00002 0.00000 -0.00126 -0.00126 1.88294 A31 1.56057 0.00008 0.00000 -0.00511 -0.00510 1.55547 A32 1.78158 0.00000 0.00000 -0.00530 -0.00530 1.77628 A33 1.78160 0.00004 0.00000 -0.00363 -0.00362 1.77798 A34 1.85544 0.00004 0.00000 0.00272 0.00268 1.85812 A35 2.15834 -0.00003 0.00000 0.00157 0.00153 2.15987 A36 2.16368 -0.00007 0.00000 0.00250 0.00246 2.16615 A37 1.89985 -0.00003 0.00000 0.00041 0.00041 1.90025 A38 2.18393 0.00002 0.00000 0.00064 0.00064 2.18456 A39 2.19086 0.00002 0.00000 -0.00051 -0.00052 2.19035 A40 1.89998 -0.00009 0.00000 0.00022 0.00020 1.90019 A41 2.19074 0.00004 0.00000 -0.00037 -0.00037 2.19038 A42 2.18386 0.00005 0.00000 0.00069 0.00069 2.18454 A43 1.56026 0.00008 0.00000 -0.00331 -0.00330 1.55696 A44 1.78171 -0.00002 0.00000 -0.00463 -0.00463 1.77708 A45 1.78155 0.00005 0.00000 -0.00364 -0.00364 1.77791 A46 1.85549 0.00002 0.00000 0.00239 0.00236 1.85784 A47 2.15814 -0.00002 0.00000 0.00154 0.00152 2.15966 A48 2.16392 -0.00006 0.00000 0.00177 0.00174 2.16566 D1 -0.18410 0.00000 0.00000 0.00671 0.00671 -0.17739 D2 -2.85700 0.00015 0.00000 -0.00683 -0.00683 -2.86383 D3 1.73673 0.00009 0.00000 0.00394 0.00394 1.74067 D4 2.95177 -0.00002 0.00000 0.00546 0.00546 2.95724 D5 0.27887 0.00013 0.00000 -0.00808 -0.00808 0.27079 D6 -1.41059 0.00007 0.00000 0.00269 0.00269 -1.40790 D7 0.18650 0.00003 0.00000 -0.00709 -0.00709 0.17941 D8 -3.01184 0.00000 0.00000 -0.00506 -0.00506 -3.01689 D9 -2.94950 0.00004 0.00000 -0.00587 -0.00587 -2.95536 D10 0.13535 0.00002 0.00000 -0.00383 -0.00383 0.13152 D11 0.00082 -0.00001 0.00000 -0.00011 -0.00011 0.00071 D12 -2.64579 0.00014 0.00000 -0.01603 -0.01604 -2.66184 D13 1.90208 0.00014 0.00000 -0.00611 -0.00611 1.89597 D14 2.64682 -0.00015 0.00000 0.01413 0.01414 2.66096 D15 0.00021 0.00000 0.00000 -0.00179 -0.00180 -0.00159 D16 -1.73510 0.00001 0.00000 0.00813 0.00814 -1.72696 D17 -1.90116 -0.00016 0.00000 0.00564 0.00564 -1.89552 D18 1.73542 0.00000 0.00000 -0.01029 -0.01030 1.72512 D19 0.00011 0.00000 0.00000 -0.00037 -0.00037 -0.00026 D20 -2.85163 0.00007 0.00000 0.00100 0.00102 -2.85061 D21 -0.99184 0.00011 0.00000 0.00248 0.00248 -0.98936 D22 1.26097 0.00006 0.00000 0.00073 0.00074 1.26171 D23 -0.68146 0.00001 0.00000 0.00038 0.00039 -0.68107 D24 1.17833 0.00005 0.00000 0.00186 0.00185 1.18018 D25 -2.85205 0.00000 0.00000 0.00011 0.00012 -2.85193 D26 1.42985 -0.00001 0.00000 0.00090 0.00090 1.43074 D27 -2.99355 0.00003 0.00000 0.00237 0.00236 -2.99119 D28 -0.74074 -0.00003 0.00000 0.00063 0.00062 -0.74012 D29 0.18281 0.00002 0.00000 -0.00642 -0.00642 0.17639 D30 -2.95314 0.00002 0.00000 -0.00466 -0.00466 -2.95781 D31 2.85626 -0.00014 0.00000 0.00873 0.00874 2.86499 D32 -0.27969 -0.00014 0.00000 0.01049 0.01050 -0.26920 D33 -1.73796 -0.00006 0.00000 -0.00203 -0.00203 -1.73999 D34 1.40927 -0.00005 0.00000 -0.00027 -0.00027 1.40900 D35 0.68125 -0.00001 0.00000 0.00042 0.00041 0.68166 D36 -1.17855 -0.00007 0.00000 -0.00096 -0.00096 -1.17952 D37 2.85212 -0.00001 0.00000 0.00026 0.00025 2.85238 D38 2.85133 -0.00006 0.00000 -0.00038 -0.00038 2.85095 D39 0.99154 -0.00012 0.00000 -0.00176 -0.00176 0.98978 D40 -1.26098 -0.00007 0.00000 -0.00054 -0.00054 -1.26152 D41 -1.43013 0.00002 0.00000 -0.00001 -0.00001 -1.43014 D42 2.99326 -0.00004 0.00000 -0.00139 -0.00139 2.99187 D43 0.74075 0.00002 0.00000 -0.00017 -0.00017 0.74058 D44 -0.18581 -0.00003 0.00000 0.00654 0.00654 -0.17927 D45 3.01225 -0.00001 0.00000 0.00491 0.00491 3.01716 D46 2.95027 -0.00004 0.00000 0.00482 0.00481 2.95508 D47 -0.13486 -0.00002 0.00000 0.00319 0.00319 -0.13167 D48 -0.00020 0.00000 0.00000 0.00033 0.00033 0.00013 D49 -3.08130 0.00002 0.00000 -0.00183 -0.00183 -3.08313 D50 3.08120 -0.00003 0.00000 0.00205 0.00205 3.08325 D51 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D52 -1.26226 0.00013 0.00000 -0.00500 -0.00500 -1.26726 D53 0.52525 0.00015 0.00000 -0.01190 -0.01191 0.51333 D54 -3.08017 0.00002 0.00000 0.00265 0.00265 -3.07752 D55 0.92371 0.00003 0.00000 -0.00152 -0.00152 0.92219 D56 2.71122 0.00005 0.00000 -0.00843 -0.00844 2.70278 D57 -0.89420 -0.00008 0.00000 0.00612 0.00612 -0.88807 D58 3.04712 0.00003 0.00000 -0.00386 -0.00385 3.04327 D59 -1.44855 0.00005 0.00000 -0.01076 -0.01077 -1.45932 D60 1.22922 -0.00008 0.00000 0.00379 0.00379 1.23301 D61 1.26210 -0.00013 0.00000 0.00619 0.00619 1.26829 D62 -0.52545 -0.00014 0.00000 0.01188 0.01188 -0.51357 D63 3.07971 -0.00001 0.00000 -0.00025 -0.00024 3.07946 D64 -0.92369 -0.00004 0.00000 0.00252 0.00252 -0.92117 D65 -2.71124 -0.00005 0.00000 0.00821 0.00821 -2.70302 D66 0.89392 0.00007 0.00000 -0.00391 -0.00392 0.89000 D67 -3.04707 -0.00005 0.00000 0.00492 0.00492 -3.04215 D68 1.44857 -0.00005 0.00000 0.01061 0.01061 1.45918 D69 -1.22946 0.00007 0.00000 -0.00151 -0.00152 -1.23098 D70 1.27270 -0.00001 0.00000 0.00176 0.00175 1.27446 D71 -1.73490 -0.00002 0.00000 -0.00236 -0.00237 -1.73727 D72 -0.34982 -0.00010 0.00000 0.00820 0.00821 -0.34162 D73 2.92576 -0.00012 0.00000 0.00408 0.00409 2.92984 D74 -3.02579 0.00002 0.00000 -0.00610 -0.00611 -3.03190 D75 0.24979 0.00000 0.00000 -0.01022 -0.01023 0.23956 D76 -0.00028 0.00002 0.00000 -0.00023 -0.00023 -0.00051 D77 -3.00681 -0.00002 0.00000 -0.00447 -0.00447 -3.01128 D78 3.00666 0.00003 0.00000 0.00403 0.00402 3.01068 D79 0.00013 0.00000 0.00000 -0.00022 -0.00022 -0.00009 D80 -1.27197 -0.00001 0.00000 -0.00351 -0.00350 -1.27548 D81 0.35028 0.00008 0.00000 -0.00790 -0.00790 0.34237 D82 3.02636 -0.00003 0.00000 0.00420 0.00421 3.03057 D83 1.73522 0.00003 0.00000 0.00062 0.00062 1.73584 D84 -2.92572 0.00012 0.00000 -0.00377 -0.00378 -2.92950 D85 -0.24963 0.00000 0.00000 0.00832 0.00833 -0.24130 Item Value Threshold Converged? Maximum Force 0.001352 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.017902 0.001800 NO RMS Displacement 0.003929 0.001200 NO Predicted change in Energy= 6.855638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109654 -1.460231 -0.265909 2 6 0 -0.131748 -0.702961 -1.079337 3 6 0 -0.132244 0.707413 -1.077149 4 6 0 -1.109795 1.461645 -0.260939 5 6 0 -1.912661 0.671403 0.712026 6 6 0 -1.912665 -0.673539 0.709706 7 1 0 0.230997 -1.242137 -1.949687 8 1 0 0.231422 1.249828 -1.945063 9 1 0 -2.537770 1.250855 1.387164 10 1 0 -2.537749 -1.255369 1.382816 11 8 0 -1.272111 2.673331 -0.369560 12 8 0 -1.271494 -2.671543 -0.378800 13 6 0 2.388936 0.001197 -0.646690 14 6 0 1.705719 1.154120 0.053567 15 6 0 1.369728 0.696400 1.339580 16 6 0 1.368835 -0.702364 1.336188 17 6 0 1.703651 -1.154248 0.047568 18 1 0 2.340662 0.004084 -1.736955 19 1 0 3.452223 -0.000578 -0.354827 20 1 0 1.873881 2.196058 -0.196575 21 1 0 1.038119 1.324318 2.159177 22 1 0 1.036504 -1.333856 2.152737 23 1 0 1.871444 -2.195190 -0.207029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480346 0.000000 3 C 2.512394 1.410375 0.000000 4 C 2.921880 2.512343 1.480091 0.000000 5 C 2.478919 2.875675 2.524347 1.488534 0.000000 6 C 1.488468 2.524520 2.875722 2.479064 1.344944 7 H 2.163335 1.086188 2.166568 3.458328 3.916838 8 H 3.458680 2.166739 1.086159 2.163332 3.462916 9 H 3.481688 3.961055 3.486362 2.190841 1.087353 10 H 2.190826 3.486573 3.961110 3.481831 2.133810 11 O 4.138052 3.633669 2.380086 1.227326 2.363863 12 O 1.227279 2.380145 3.633584 4.138029 3.574393 13 C 3.810630 2.652710 2.653372 3.810883 4.560594 14 C 3.855285 2.847544 2.203673 2.849668 3.709347 15 C 3.657320 3.172350 2.845457 3.048819 3.341934 16 C 3.046963 2.843679 3.172523 3.657507 3.611790 17 C 2.847206 2.200516 2.846276 3.854031 4.105146 18 H 4.026522 2.654277 2.654295 4.026011 4.953138 19 H 4.790534 3.723320 3.724434 4.791547 5.511053 20 H 4.719612 3.634023 2.648776 3.073407 4.181869 21 H 4.271731 3.995800 3.496302 3.238727 3.350768 22 H 3.236018 3.494159 3.995612 4.271680 3.846334 23 H 3.070924 2.645836 3.632765 4.718383 4.835438 6 7 8 9 10 6 C 0.000000 7 H 3.462797 0.000000 8 H 3.917174 2.491970 0.000000 9 H 2.133775 5.001565 4.332685 0.000000 10 H 1.087352 4.332633 5.001910 2.506228 0.000000 11 O 3.574445 4.481855 2.601765 2.590639 4.484122 12 O 2.363888 2.601609 4.482086 4.484115 2.590800 13 C 4.560575 2.810762 2.810643 5.474544 5.474493 14 C 4.106526 3.453966 2.485404 4.449162 5.057624 15 C 3.612143 3.984209 3.520071 3.946926 4.368025 16 C 3.340891 3.518950 3.983888 4.367977 3.945806 17 C 3.707728 2.483036 3.452191 5.056550 4.447762 18 H 4.953394 2.459474 2.458471 5.925677 5.926051 19 H 5.510728 3.802808 3.803409 6.362439 6.361892 20 H 4.836720 4.194480 2.578804 4.781663 5.819734 21 H 3.847015 4.911304 4.183430 3.659014 4.477092 22 H 3.349023 4.181763 4.910758 4.476859 3.657078 23 H 4.180347 2.576089 4.192682 5.818749 4.780361 11 12 13 14 15 11 O 0.000000 12 O 5.344882 0.000000 13 C 4.540965 4.540271 0.000000 14 C 3.369645 4.866872 1.512076 0.000000 15 C 3.716009 4.612150 2.338239 1.405784 0.000000 16 C 4.612969 3.713515 2.338249 2.281477 1.398769 17 C 4.866161 3.366819 1.512172 2.308377 2.281601 18 H 4.695399 4.695875 1.091336 2.220744 3.299558 19 H 5.428567 5.426614 1.102618 2.133164 2.773731 20 H 3.186687 5.798287 2.298977 1.084658 2.205202 21 H 3.681237 5.267120 3.383525 2.215457 1.084428 22 H 5.267753 3.677628 3.383524 3.323310 2.212284 23 H 5.797486 3.183470 2.298960 3.363518 3.317381 16 17 18 19 20 16 C 0.000000 17 C 1.406002 0.000000 18 H 3.299654 2.220819 0.000000 19 H 2.773543 2.133162 1.773659 0.000000 20 H 3.317421 3.363500 2.719449 2.709505 0.000000 21 H 2.212267 3.323419 4.315029 3.728735 2.647262 22 H 1.084425 2.215645 4.315161 3.728432 4.322124 23 H 2.205145 1.084681 2.719861 2.708695 4.391261 21 22 23 21 H 0.000000 22 H 2.658182 0.000000 23 H 4.322071 2.647172 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.110205 1.461524 -0.256643 2 6 0 0.137109 0.704990 -1.076499 3 6 0 0.138592 -0.705385 -1.076762 4 6 0 1.112388 -1.460355 -0.256756 5 6 0 1.909587 -0.671250 0.721774 6 6 0 1.908652 0.673693 0.721794 7 1 0 -0.221455 1.245430 -1.947798 8 1 0 -0.220141 -1.246540 -1.947512 9 1 0 2.531563 -1.251442 1.399168 10 1 0 2.529790 1.254786 1.399181 11 8 0 1.276128 -2.671736 -0.366634 12 8 0 1.271776 2.673144 -0.366577 13 6 0 -2.385308 -0.001683 -0.658288 14 6 0 -1.704952 -1.155347 0.043531 15 6 0 -1.376024 -0.699635 1.332082 16 6 0 -1.376103 0.699133 1.331128 17 6 0 -1.704487 1.153029 0.041560 18 1 0 -2.331323 -0.002634 -1.748288 19 1 0 -3.450110 -0.001159 -0.371996 20 1 0 -1.871064 -2.196964 -0.209301 21 1 0 -1.048267 -1.328750 2.152310 22 1 0 -1.048500 1.329432 2.150504 23 1 0 -1.871680 2.194296 -0.212101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448845 0.9896475 0.6662648 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.4100179089 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G actual endo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000224 0.000659 -0.001395 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529148160 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101307 -0.000032268 0.000032638 2 6 0.000186573 -0.000198309 0.000077545 3 6 0.000217911 0.000193216 0.000103326 4 6 -0.000100053 0.000038953 0.000046024 5 6 -0.000018390 0.000027312 0.000004354 6 6 -0.000013793 -0.000025944 0.000009783 7 1 -0.000003159 -0.000006124 -0.000020517 8 1 -0.000007721 0.000008687 -0.000026423 9 1 0.000000190 -0.000001263 0.000001668 10 1 0.000000284 0.000001333 0.000001899 11 8 0.000025656 -0.000037758 0.000000496 12 8 0.000020694 0.000038393 -0.000001946 13 6 0.000164437 -0.000002171 0.000004403 14 6 -0.000163382 0.000043592 -0.000253410 15 6 -0.000088468 0.000074684 0.000132633 16 6 -0.000074693 -0.000084555 0.000090947 17 6 -0.000133058 -0.000044368 -0.000178632 18 1 -0.000014200 0.000000763 -0.000018364 19 1 -0.000002675 0.000001060 -0.000033450 20 1 0.000035848 0.000014023 0.000002456 21 1 0.000016600 0.000001824 0.000013391 22 1 0.000017504 -0.000001731 0.000012514 23 1 0.000035202 -0.000009350 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253410 RMS 0.000079663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167215 RMS 0.000033855 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02450 0.00166 0.00475 0.00550 0.00823 Eigenvalues --- 0.01279 0.01300 0.01499 0.01626 0.01726 Eigenvalues --- 0.02028 0.02166 0.02384 0.02694 0.02798 Eigenvalues --- 0.03082 0.03457 0.03596 0.03699 0.04054 Eigenvalues --- 0.04098 0.04410 0.04880 0.05135 0.05362 Eigenvalues --- 0.06154 0.07328 0.07957 0.08400 0.09430 Eigenvalues --- 0.10257 0.10365 0.10948 0.12004 0.13318 Eigenvalues --- 0.15674 0.16045 0.17858 0.20743 0.21612 Eigenvalues --- 0.22865 0.24803 0.25232 0.28524 0.30169 Eigenvalues --- 0.30557 0.30701 0.31393 0.32707 0.34763 Eigenvalues --- 0.35714 0.35875 0.36117 0.36174 0.36512 Eigenvalues --- 0.36557 0.36604 0.36981 0.37305 0.43773 Eigenvalues --- 0.55531 0.81491 0.81727 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D62 1 -0.57210 -0.56709 -0.14827 0.14549 -0.14532 D53 D5 D32 R4 D68 1 0.14527 0.11917 -0.11562 0.11536 -0.10650 RFO step: Lambda0=2.241867302D-06 Lambda=-1.21017866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132676 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79745 0.00007 0.00000 -0.00041 -0.00041 2.79704 R2 2.81280 0.00002 0.00000 0.00015 0.00015 2.81294 R3 2.31922 -0.00004 0.00000 0.00007 0.00007 2.31929 R4 2.66522 0.00016 0.00000 -0.00056 -0.00056 2.66466 R5 2.05260 0.00002 0.00000 -0.00006 -0.00006 2.05254 R6 4.15837 -0.00013 0.00000 0.01150 0.01150 4.16987 R7 2.79697 0.00008 0.00000 0.00080 0.00080 2.79777 R8 2.05254 0.00002 0.00000 0.00009 0.00009 2.05263 R9 4.16434 -0.00017 0.00000 -0.00218 -0.00218 4.16216 R10 2.81292 0.00002 0.00000 -0.00015 -0.00015 2.81277 R11 2.31931 -0.00004 0.00000 -0.00015 -0.00015 2.31916 R12 2.54158 0.00004 0.00000 0.00001 0.00001 2.54159 R13 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R14 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R15 2.85741 0.00009 0.00000 0.00028 0.00028 2.85769 R16 2.85759 0.00010 0.00000 -0.00017 -0.00017 2.85742 R17 2.06233 0.00002 0.00000 0.00006 0.00006 2.06238 R18 2.08365 -0.00001 0.00000 -0.00002 -0.00002 2.08362 R19 2.65655 0.00015 0.00000 0.00001 0.00001 2.65656 R20 2.04971 0.00002 0.00000 0.00008 0.00008 2.04978 R21 2.64329 0.00009 0.00000 0.00088 0.00088 2.64417 R22 2.04927 0.00001 0.00000 0.00000 0.00000 2.04927 R23 2.65696 0.00012 0.00000 -0.00095 -0.00095 2.65601 R24 2.04927 0.00001 0.00000 0.00001 0.00001 2.04928 R25 2.04975 0.00001 0.00000 -0.00004 -0.00004 2.04971 A1 2.03328 0.00002 0.00000 0.00014 0.00014 2.03342 A2 2.14297 -0.00003 0.00000 0.00005 0.00005 2.14302 A3 2.10691 0.00001 0.00000 -0.00019 -0.00019 2.10672 A4 2.10652 -0.00003 0.00000 0.00038 0.00038 2.10690 A5 1.98994 0.00002 0.00000 0.00067 0.00067 1.99061 A6 1.73623 0.00004 0.00000 -0.00054 -0.00054 1.73569 A7 2.09180 0.00000 0.00000 0.00085 0.00084 2.09265 A8 1.77683 0.00000 0.00000 -0.00168 -0.00168 1.77515 A9 1.60080 -0.00001 0.00000 -0.00188 -0.00188 1.59891 A10 2.10676 -0.00003 0.00000 -0.00032 -0.00032 2.10644 A11 2.09212 0.00000 0.00000 0.00008 0.00008 2.09220 A12 1.77543 0.00001 0.00000 0.00154 0.00154 1.77698 A13 1.99030 0.00002 0.00000 -0.00018 -0.00018 1.99012 A14 1.73615 0.00003 0.00000 -0.00011 -0.00011 1.73604 A15 1.60032 -0.00002 0.00000 -0.00060 -0.00060 1.59972 A16 2.03326 0.00002 0.00000 0.00019 0.00019 2.03346 A17 2.14317 -0.00003 0.00000 -0.00044 -0.00044 2.14274 A18 2.10672 0.00001 0.00000 0.00025 0.00025 2.10697 A19 2.12911 0.00001 0.00000 -0.00019 -0.00019 2.12892 A20 2.01863 0.00000 0.00000 0.00008 0.00008 2.01871 A21 2.13408 -0.00001 0.00000 0.00012 0.00012 2.13421 A22 2.12899 0.00001 0.00000 0.00009 0.00009 2.12908 A23 2.01870 0.00000 0.00000 -0.00006 -0.00006 2.01863 A24 2.13415 -0.00001 0.00000 -0.00002 -0.00002 2.13412 A25 1.73678 -0.00001 0.00000 0.00037 0.00037 1.73715 A26 2.02712 -0.00001 0.00000 -0.00014 -0.00014 2.02698 A27 1.89058 0.00002 0.00000 -0.00005 -0.00005 1.89053 A28 2.02711 0.00000 0.00000 -0.00007 -0.00007 2.02703 A29 1.89047 0.00001 0.00000 0.00019 0.00019 1.89066 A30 1.88294 -0.00001 0.00000 -0.00025 -0.00025 1.88270 A31 1.55547 0.00002 0.00000 0.00121 0.00121 1.55668 A32 1.77628 -0.00002 0.00000 -0.00009 -0.00009 1.77619 A33 1.77798 0.00001 0.00000 -0.00003 -0.00003 1.77795 A34 1.85812 0.00001 0.00000 0.00009 0.00009 1.85821 A35 2.15987 -0.00001 0.00000 -0.00030 -0.00030 2.15958 A36 2.16615 0.00000 0.00000 -0.00025 -0.00025 2.16589 A37 1.90025 -0.00002 0.00000 -0.00004 -0.00004 1.90021 A38 2.18456 0.00001 0.00000 0.00012 0.00012 2.18468 A39 2.19035 0.00000 0.00000 -0.00004 -0.00003 2.19031 A40 1.90019 0.00000 0.00000 0.00012 0.00012 1.90031 A41 2.19038 0.00000 0.00000 -0.00011 -0.00011 2.19027 A42 2.18454 0.00001 0.00000 0.00015 0.00015 2.18470 A43 1.55696 0.00001 0.00000 -0.00221 -0.00221 1.55475 A44 1.77708 -0.00002 0.00000 -0.00188 -0.00188 1.77520 A45 1.77791 0.00002 0.00000 -0.00028 -0.00028 1.77763 A46 1.85784 0.00002 0.00000 0.00073 0.00073 1.85857 A47 2.15966 -0.00001 0.00000 0.00030 0.00030 2.15996 A48 2.16566 -0.00001 0.00000 0.00093 0.00092 2.16659 D1 -0.17739 0.00000 0.00000 0.00223 0.00223 -0.17515 D2 -2.86383 0.00002 0.00000 -0.00226 -0.00226 -2.86610 D3 1.74067 0.00001 0.00000 -0.00006 -0.00006 1.74061 D4 2.95724 0.00000 0.00000 0.00157 0.00157 2.95881 D5 0.27079 0.00002 0.00000 -0.00293 -0.00293 0.26786 D6 -1.40790 0.00001 0.00000 -0.00072 -0.00072 -1.40862 D7 0.17941 0.00001 0.00000 -0.00116 -0.00116 0.17825 D8 -3.01689 0.00000 0.00000 -0.00103 -0.00103 -3.01793 D9 -2.95536 0.00001 0.00000 -0.00052 -0.00052 -2.95588 D10 0.13152 0.00000 0.00000 -0.00039 -0.00039 0.13113 D11 0.00071 0.00000 0.00000 -0.00188 -0.00188 -0.00117 D12 -2.66184 0.00002 0.00000 -0.00082 -0.00082 -2.66266 D13 1.89597 0.00003 0.00000 -0.00108 -0.00108 1.89489 D14 2.66096 -0.00002 0.00000 0.00282 0.00282 2.66378 D15 -0.00159 0.00000 0.00000 0.00388 0.00388 0.00229 D16 -1.72696 0.00001 0.00000 0.00362 0.00362 -1.72334 D17 -1.89552 -0.00003 0.00000 -0.00020 -0.00020 -1.89572 D18 1.72512 -0.00001 0.00000 0.00085 0.00085 1.72597 D19 -0.00026 0.00000 0.00000 0.00060 0.00060 0.00034 D20 -2.85061 0.00002 0.00000 -0.00030 -0.00030 -2.85091 D21 -0.98936 0.00004 0.00000 -0.00012 -0.00011 -0.98948 D22 1.26171 0.00003 0.00000 -0.00003 -0.00003 1.26168 D23 -0.68107 0.00000 0.00000 -0.00067 -0.00067 -0.68174 D24 1.18018 0.00002 0.00000 -0.00048 -0.00048 1.17970 D25 -2.85193 0.00001 0.00000 -0.00040 -0.00040 -2.85233 D26 1.43074 0.00000 0.00000 -0.00055 -0.00055 1.43019 D27 -2.99119 0.00002 0.00000 -0.00037 -0.00037 -2.99156 D28 -0.74012 0.00001 0.00000 -0.00029 -0.00029 -0.74040 D29 0.17639 0.00000 0.00000 0.00045 0.00045 0.17684 D30 -2.95781 0.00000 0.00000 0.00012 0.00012 -2.95768 D31 2.86499 -0.00002 0.00000 -0.00047 -0.00047 2.86452 D32 -0.26920 -0.00002 0.00000 -0.00081 -0.00081 -0.27000 D33 -1.73999 -0.00002 0.00000 -0.00124 -0.00124 -1.74123 D34 1.40900 -0.00002 0.00000 -0.00157 -0.00157 1.40743 D35 0.68166 0.00000 0.00000 -0.00071 -0.00071 0.68095 D36 -1.17952 -0.00002 0.00000 -0.00105 -0.00105 -1.18057 D37 2.85238 0.00000 0.00000 -0.00072 -0.00072 2.85165 D38 2.85095 -0.00002 0.00000 -0.00056 -0.00057 2.85039 D39 0.98978 -0.00003 0.00000 -0.00091 -0.00091 0.98887 D40 -1.26152 -0.00002 0.00000 -0.00058 -0.00058 -1.26209 D41 -1.43014 0.00000 0.00000 -0.00088 -0.00088 -1.43102 D42 2.99187 -0.00001 0.00000 -0.00123 -0.00123 2.99065 D43 0.74058 0.00000 0.00000 -0.00089 -0.00089 0.73968 D44 -0.17927 -0.00001 0.00000 0.00066 0.00066 -0.17862 D45 3.01716 0.00000 0.00000 0.00030 0.00030 3.01746 D46 2.95508 -0.00001 0.00000 0.00098 0.00098 2.95606 D47 -0.13167 0.00000 0.00000 0.00062 0.00062 -0.13105 D48 0.00013 0.00000 0.00000 -0.00025 -0.00025 -0.00012 D49 -3.08313 0.00000 0.00000 -0.00039 -0.00039 -3.08352 D50 3.08325 0.00000 0.00000 0.00013 0.00013 3.08338 D51 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D52 -1.26726 0.00002 0.00000 -0.00184 -0.00184 -1.26910 D53 0.51333 0.00000 0.00000 -0.00156 -0.00156 0.51177 D54 -3.07752 0.00000 0.00000 -0.00258 -0.00258 -3.08010 D55 0.92219 0.00001 0.00000 -0.00173 -0.00174 0.92046 D56 2.70278 -0.00001 0.00000 -0.00146 -0.00146 2.70132 D57 -0.88807 -0.00002 0.00000 -0.00248 -0.00248 -0.89055 D58 3.04327 0.00001 0.00000 -0.00219 -0.00219 3.04108 D59 -1.45932 -0.00001 0.00000 -0.00192 -0.00192 -1.46124 D60 1.23301 -0.00002 0.00000 -0.00294 -0.00294 1.23007 D61 1.26829 -0.00003 0.00000 -0.00051 -0.00051 1.26778 D62 -0.51357 -0.00001 0.00000 0.00207 0.00207 -0.51149 D63 3.07946 0.00000 0.00000 -0.00232 -0.00232 3.07714 D64 -0.92117 -0.00001 0.00000 -0.00057 -0.00057 -0.92174 D65 -2.70302 0.00001 0.00000 0.00201 0.00201 -2.70101 D66 0.89000 0.00002 0.00000 -0.00238 -0.00238 0.88763 D67 -3.04215 -0.00001 0.00000 -0.00035 -0.00035 -3.04250 D68 1.45918 0.00001 0.00000 0.00223 0.00223 1.46141 D69 -1.23098 0.00002 0.00000 -0.00216 -0.00216 -1.23314 D70 1.27446 0.00001 0.00000 0.00166 0.00166 1.27612 D71 -1.73727 0.00000 0.00000 0.00133 0.00133 -1.73593 D72 -0.34162 0.00000 0.00000 0.00038 0.00038 -0.34124 D73 2.92984 -0.00001 0.00000 0.00005 0.00005 2.92990 D74 -3.03190 0.00001 0.00000 0.00142 0.00142 -3.03049 D75 0.23956 -0.00001 0.00000 0.00109 0.00109 0.24064 D76 -0.00051 0.00000 0.00000 0.00114 0.00114 0.00063 D77 -3.01128 -0.00001 0.00000 -0.00016 -0.00016 -3.01143 D78 3.01068 0.00001 0.00000 0.00148 0.00148 3.01216 D79 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D80 -1.27548 0.00000 0.00000 0.00071 0.00071 -1.27477 D81 0.34237 0.00000 0.00000 -0.00206 -0.00206 0.34031 D82 3.03057 0.00000 0.00000 0.00214 0.00214 3.03271 D83 1.73584 0.00001 0.00000 0.00197 0.00197 1.73780 D84 -2.92950 0.00001 0.00000 -0.00080 -0.00080 -2.93030 D85 -0.24130 0.00001 0.00000 0.00340 0.00340 -0.23790 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005997 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy= 5.159467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110806 -1.459959 -0.266881 2 6 0 -0.133568 -0.702599 -1.080638 3 6 0 -0.132315 0.707473 -1.076840 4 6 0 -1.109680 1.461794 -0.259723 5 6 0 -1.913343 0.671417 0.712350 6 6 0 -1.913792 -0.673530 0.709084 7 1 0 0.231074 -1.242019 -1.950008 8 1 0 0.231411 1.250527 -1.944390 9 1 0 -2.538287 1.250713 1.387766 10 1 0 -2.539150 -1.255604 1.381724 11 8 0 -1.270451 2.673704 -0.367235 12 8 0 -1.272878 -2.671253 -0.380036 13 6 0 2.389439 0.000643 -0.646699 14 6 0 1.705160 1.153707 0.052611 15 6 0 1.369141 0.696809 1.338916 16 6 0 1.369710 -0.702425 1.336742 17 6 0 1.706825 -1.155077 0.049541 18 1 0 2.340125 0.002058 -1.736949 19 1 0 3.453063 0.001094 -0.356108 20 1 0 1.873532 2.195566 -0.197889 21 1 0 1.036830 1.325064 2.157971 22 1 0 1.037820 -1.333456 2.153834 23 1 0 1.874370 -2.196014 -0.205137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480131 0.000000 3 C 2.512218 1.410078 0.000000 4 C 2.921762 2.512229 1.480515 0.000000 5 C 2.479057 2.875818 2.524790 1.488454 0.000000 6 C 1.488544 2.524509 2.875823 2.478869 1.344951 7 H 2.163575 1.086159 2.166793 3.459088 3.917641 8 H 3.458658 2.166559 1.086207 2.163622 3.463178 9 H 3.481853 3.961202 3.486846 2.190821 1.087348 10 H 2.190851 3.486526 3.961195 3.481664 2.133801 11 O 4.137962 3.633300 2.380118 1.227246 2.363888 12 O 1.227317 2.380015 3.633485 4.138017 3.574486 13 C 3.811736 2.654886 2.654030 3.811633 4.561895 14 C 3.855254 2.847990 2.202521 2.848824 3.709639 15 C 3.657918 3.173440 2.844357 3.047197 3.341846 16 C 3.049331 2.846677 3.173211 3.657857 3.613273 17 C 2.851687 2.206601 2.849607 3.856988 4.108651 18 H 4.025856 2.654514 2.654490 4.026684 4.953696 19 H 4.792862 3.726131 3.724696 4.791822 5.512644 20 H 4.719523 3.634152 2.647716 3.072751 4.182342 21 H 4.271838 3.996228 3.494614 3.235962 3.349716 22 H 3.239206 3.497419 3.996481 4.272053 3.847955 23 H 3.075201 2.651152 3.635504 4.720921 4.838462 6 7 8 9 10 6 C 0.000000 7 H 3.463293 0.000000 8 H 3.917245 2.492552 0.000000 9 H 2.133849 5.002380 4.332954 0.000000 10 H 1.087349 4.332986 5.001973 2.506324 0.000000 11 O 3.574399 4.482481 2.601622 2.590819 4.484186 12 O 2.363864 2.601806 4.482237 4.484217 2.590619 13 C 4.561848 2.810936 2.811281 5.475784 5.475732 14 C 4.106893 3.452957 2.483813 4.449595 5.058210 15 C 3.612779 3.983876 3.518684 3.946795 4.369038 16 C 3.343079 3.519996 3.984416 4.369187 3.948065 17 C 3.711570 2.486683 3.455363 5.059610 4.451194 18 H 4.953313 2.457889 2.459347 5.926373 5.925805 19 H 5.512974 3.803558 3.802994 6.363876 6.364430 20 H 4.837162 4.193397 2.576805 4.782384 5.820440 21 H 3.847054 4.910667 4.181342 3.657897 4.477728 22 H 3.351838 4.183385 4.911487 4.478094 3.660181 23 H 4.183770 2.579748 4.195588 5.821410 4.783478 11 12 13 14 15 11 O 0.000000 12 O 5.344974 0.000000 13 C 4.540722 4.541222 0.000000 14 C 3.367629 4.866848 1.512227 0.000000 15 C 3.713020 4.612906 2.338445 1.405790 0.000000 16 C 4.612183 3.715761 2.338415 2.281829 1.399236 17 C 4.868002 3.370750 1.512084 2.308786 2.281666 18 H 4.695751 4.694848 1.091366 2.220811 3.299460 19 H 5.427205 5.429229 1.102605 2.133244 2.774861 20 H 3.184639 5.798190 2.298974 1.084698 2.205098 21 H 3.676826 5.267521 3.383758 2.215529 1.084429 22 H 5.266995 3.680967 3.383737 3.323621 2.212655 23 H 5.799167 3.187728 2.299037 3.363881 3.317798 16 17 18 19 20 16 C 0.000000 17 C 1.405499 0.000000 18 H 3.299330 2.220715 0.000000 19 H 2.775074 2.133220 1.773514 0.000000 20 H 3.317722 3.363900 2.719907 2.708442 0.000000 21 H 2.212677 3.323473 4.315012 3.729835 2.647248 22 H 1.084431 2.215274 4.314834 3.730178 4.322385 23 H 2.205194 1.084658 2.719356 2.709676 4.391586 21 22 23 21 H 0.000000 22 H 2.658523 0.000000 23 H 4.322469 2.647369 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.112378 1.460625 -0.256750 2 6 0 0.139412 0.705228 -1.077421 3 6 0 0.138110 -0.704849 -1.076971 4 6 0 1.111155 -1.461136 -0.256522 5 6 0 1.909718 -0.673092 0.721629 6 6 0 1.910212 0.671860 0.721552 7 1 0 -0.220649 1.246718 -1.947412 8 1 0 -0.221065 -1.245834 -1.947703 9 1 0 2.531095 -1.254006 1.398943 10 1 0 2.532041 1.252318 1.398844 11 8 0 1.272464 -2.672794 -0.366060 12 8 0 1.275067 2.672179 -0.366181 13 6 0 -2.385854 0.001043 -0.658404 14 6 0 -1.705280 -1.153698 0.041755 15 6 0 -1.376012 -0.699860 1.330886 16 6 0 -1.376540 0.699375 1.332024 17 6 0 -1.706882 1.155087 0.044147 18 1 0 -2.330815 0.002210 -1.748381 19 1 0 -3.450989 -0.000062 -0.373405 20 1 0 -1.872355 -2.194955 -0.212094 21 1 0 -1.048020 -1.330065 2.150184 22 1 0 -1.048933 1.328458 2.152341 23 1 0 -1.873066 2.196630 -0.208940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448348 0.9891161 0.6660055 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3038849287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G actual endo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 0.000015 0.000451 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147354 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023305 -0.000005355 0.000007269 2 6 0.000048711 -0.000001830 0.000028731 3 6 -0.000034245 0.000013156 -0.000001342 4 6 0.000007125 -0.000011123 -0.000019011 5 6 0.000002396 -0.000001035 0.000003314 6 6 -0.000000179 -0.000001257 -0.000001090 7 1 -0.000009644 -0.000002873 -0.000010564 8 1 0.000001663 -0.000000863 0.000007720 9 1 0.000000710 -0.000000390 0.000001835 10 1 0.000000987 -0.000000319 0.000001690 11 8 -0.000004174 0.000005349 0.000000752 12 8 0.000004003 0.000001532 0.000002547 13 6 0.000017189 0.000003609 -0.000000502 14 6 0.000015579 -0.000001936 0.000040407 15 6 0.000010681 0.000013941 -0.000028714 16 6 -0.000015510 -0.000004270 0.000029908 17 6 -0.000035619 0.000005159 -0.000061997 18 1 -0.000003000 -0.000002042 -0.000001366 19 1 -0.000000435 0.000000724 -0.000002537 20 1 -0.000002994 -0.000004830 -0.000004618 21 1 0.000003998 -0.000000093 -0.000000201 22 1 -0.000001173 0.000000113 0.000000302 23 1 0.000017236 -0.000005364 0.000007466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061997 RMS 0.000015310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024117 RMS 0.000005056 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02462 0.00334 0.00475 0.00546 0.00825 Eigenvalues --- 0.01279 0.01298 0.01487 0.01626 0.01729 Eigenvalues --- 0.02029 0.02166 0.02384 0.02710 0.02800 Eigenvalues --- 0.03093 0.03457 0.03598 0.03700 0.04054 Eigenvalues --- 0.04098 0.04410 0.04879 0.05136 0.05362 Eigenvalues --- 0.06160 0.07327 0.07966 0.08394 0.09431 Eigenvalues --- 0.10258 0.10365 0.10947 0.12005 0.13317 Eigenvalues --- 0.15673 0.16044 0.17860 0.20748 0.21612 Eigenvalues --- 0.22863 0.24810 0.25232 0.28524 0.30164 Eigenvalues --- 0.30550 0.30741 0.31395 0.32707 0.34763 Eigenvalues --- 0.35716 0.35874 0.36117 0.36174 0.36512 Eigenvalues --- 0.36557 0.36605 0.36982 0.37304 0.43763 Eigenvalues --- 0.55530 0.81491 0.81727 Eigenvectors required to have negative eigenvalues: R9 R6 D12 D62 D14 1 -0.57927 -0.56003 0.14676 -0.14611 -0.14576 D53 D32 D5 R4 D59 1 0.14566 -0.11859 0.11711 0.11479 0.10767 RFO step: Lambda0=2.241294384D-09 Lambda=-3.37481218D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068189 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79704 0.00002 0.00000 0.00040 0.00040 2.79744 R2 2.81294 0.00000 0.00000 -0.00010 -0.00010 2.81285 R3 2.31929 0.00000 0.00000 -0.00007 -0.00007 2.31922 R4 2.66466 0.00001 0.00000 0.00001 0.00001 2.66467 R5 2.05254 0.00001 0.00000 0.00005 0.00005 2.05260 R6 4.16987 -0.00002 0.00000 -0.00400 -0.00400 4.16588 R7 2.79777 -0.00001 0.00000 -0.00039 -0.00039 2.79737 R8 2.05263 -0.00001 0.00000 -0.00005 -0.00005 2.05259 R9 4.16216 0.00002 0.00000 0.00428 0.00428 4.16645 R10 2.81277 0.00000 0.00000 0.00009 0.00009 2.81286 R11 2.31916 0.00001 0.00000 0.00008 0.00008 2.31923 R12 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R15 2.85769 0.00001 0.00000 -0.00015 -0.00014 2.85755 R16 2.85742 0.00000 0.00000 0.00014 0.00014 2.85757 R17 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R18 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R19 2.65656 -0.00002 0.00000 -0.00031 -0.00031 2.65625 R20 2.04978 0.00000 0.00000 -0.00004 -0.00004 2.04974 R21 2.64417 0.00001 0.00000 0.00002 0.00002 2.64419 R22 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R23 2.65601 0.00002 0.00000 0.00029 0.00029 2.65630 R24 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R25 2.04971 0.00001 0.00000 0.00004 0.00004 2.04975 A1 2.03342 0.00000 0.00000 0.00002 0.00002 2.03344 A2 2.14302 0.00000 0.00000 -0.00015 -0.00015 2.14287 A3 2.10672 0.00000 0.00000 0.00014 0.00014 2.10686 A4 2.10690 0.00000 0.00000 -0.00024 -0.00024 2.10665 A5 1.99061 0.00000 0.00000 -0.00027 -0.00027 1.99034 A6 1.73569 0.00000 0.00000 0.00022 0.00022 1.73591 A7 2.09265 0.00000 0.00000 -0.00024 -0.00024 2.09241 A8 1.77515 0.00001 0.00000 0.00097 0.00097 1.77612 A9 1.59891 0.00000 0.00000 0.00041 0.00041 1.59933 A10 2.10644 0.00000 0.00000 0.00024 0.00023 2.10668 A11 2.09220 0.00000 0.00000 0.00024 0.00024 2.09244 A12 1.77698 -0.00001 0.00000 -0.00099 -0.00099 1.77599 A13 1.99012 0.00000 0.00000 0.00024 0.00024 1.99036 A14 1.73604 0.00001 0.00000 -0.00010 -0.00010 1.73594 A15 1.59972 0.00000 0.00000 -0.00044 -0.00044 1.59928 A16 2.03346 0.00000 0.00000 -0.00002 -0.00002 2.03344 A17 2.14274 0.00000 0.00000 0.00015 0.00015 2.14289 A18 2.10697 0.00000 0.00000 -0.00014 -0.00014 2.10683 A19 2.12892 0.00000 0.00000 0.00008 0.00008 2.12901 A20 2.01871 0.00000 0.00000 -0.00004 -0.00004 2.01867 A21 2.13421 0.00000 0.00000 -0.00005 -0.00005 2.13416 A22 2.12908 0.00000 0.00000 -0.00009 -0.00009 2.12899 A23 2.01863 0.00000 0.00000 0.00004 0.00004 2.01868 A24 2.13412 0.00000 0.00000 0.00005 0.00005 2.13417 A25 1.73715 0.00000 0.00000 0.00000 0.00000 1.73715 A26 2.02698 0.00000 0.00000 0.00002 0.00002 2.02700 A27 1.89053 0.00000 0.00000 0.00008 0.00008 1.89061 A28 2.02703 0.00000 0.00000 -0.00005 -0.00005 2.02699 A29 1.89066 0.00000 0.00000 -0.00005 -0.00005 1.89061 A30 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A31 1.55668 0.00000 0.00000 -0.00102 -0.00102 1.55565 A32 1.77619 0.00000 0.00000 -0.00059 -0.00059 1.77560 A33 1.77795 0.00000 0.00000 -0.00008 -0.00008 1.77787 A34 1.85821 0.00001 0.00000 0.00022 0.00022 1.85842 A35 2.15958 0.00000 0.00000 0.00017 0.00017 2.15975 A36 2.16589 0.00000 0.00000 0.00036 0.00036 2.16625 A37 1.90021 0.00001 0.00000 0.00005 0.00005 1.90026 A38 2.18468 0.00000 0.00000 0.00001 0.00001 2.18469 A39 2.19031 0.00000 0.00000 -0.00002 -0.00002 2.19029 A40 1.90031 -0.00001 0.00000 -0.00006 -0.00006 1.90025 A41 2.19027 0.00000 0.00000 0.00003 0.00003 2.19029 A42 2.18470 0.00001 0.00000 0.00000 0.00000 2.18469 A43 1.55475 0.00001 0.00000 0.00104 0.00104 1.55579 A44 1.77520 0.00000 0.00000 0.00048 0.00048 1.77568 A45 1.77763 0.00000 0.00000 0.00021 0.00021 1.77784 A46 1.85857 0.00000 0.00000 -0.00017 -0.00017 1.85840 A47 2.15996 0.00000 0.00000 -0.00022 -0.00022 2.15974 A48 2.16659 0.00000 0.00000 -0.00038 -0.00038 2.16621 D1 -0.17515 0.00000 0.00000 -0.00093 -0.00093 -0.17608 D2 -2.86610 0.00000 0.00000 0.00083 0.00083 -2.86527 D3 1.74061 0.00001 0.00000 0.00032 0.00032 1.74093 D4 2.95881 0.00000 0.00000 -0.00062 -0.00062 2.95819 D5 0.26786 0.00001 0.00000 0.00114 0.00114 0.26900 D6 -1.40862 0.00001 0.00000 0.00063 0.00063 -1.40798 D7 0.17825 0.00000 0.00000 0.00024 0.00024 0.17849 D8 -3.01793 0.00000 0.00000 0.00029 0.00029 -3.01764 D9 -2.95588 0.00000 0.00000 -0.00006 -0.00006 -2.95594 D10 0.13113 0.00000 0.00000 -0.00002 -0.00002 0.13111 D11 -0.00117 0.00000 0.00000 0.00122 0.00122 0.00005 D12 -2.66266 0.00000 0.00000 -0.00055 -0.00055 -2.66322 D13 1.89489 0.00000 0.00000 0.00050 0.00050 1.89540 D14 2.66378 -0.00001 0.00000 -0.00065 -0.00065 2.66314 D15 0.00229 -0.00001 0.00000 -0.00242 -0.00242 -0.00013 D16 -1.72334 0.00000 0.00000 -0.00136 -0.00136 -1.72471 D17 -1.89572 -0.00001 0.00000 0.00037 0.00037 -1.89535 D18 1.72597 -0.00001 0.00000 -0.00140 -0.00140 1.72457 D19 0.00034 0.00000 0.00000 -0.00035 -0.00035 0.00000 D20 -2.85091 0.00000 0.00000 0.00025 0.00025 -2.85066 D21 -0.98948 0.00000 0.00000 0.00032 0.00032 -0.98916 D22 1.26168 0.00000 0.00000 0.00020 0.00020 1.26188 D23 -0.68174 0.00000 0.00000 0.00040 0.00040 -0.68133 D24 1.17970 0.00000 0.00000 0.00047 0.00047 1.18017 D25 -2.85233 0.00000 0.00000 0.00035 0.00035 -2.85198 D26 1.43019 0.00000 0.00000 0.00042 0.00042 1.43061 D27 -2.99156 0.00000 0.00000 0.00049 0.00049 -2.99107 D28 -0.74040 0.00000 0.00000 0.00037 0.00037 -0.74003 D29 0.17684 0.00000 0.00000 -0.00083 -0.00083 0.17601 D30 -2.95768 0.00000 0.00000 -0.00054 -0.00054 -2.95823 D31 2.86452 0.00000 0.00000 0.00085 0.00085 2.86537 D32 -0.27000 0.00000 0.00000 0.00113 0.00113 -0.26887 D33 -1.74123 0.00000 0.00000 0.00036 0.00036 -1.74087 D34 1.40743 0.00000 0.00000 0.00065 0.00065 1.40808 D35 0.68095 0.00000 0.00000 0.00040 0.00040 0.68135 D36 -1.18057 0.00000 0.00000 0.00043 0.00043 -1.18014 D37 2.85165 0.00000 0.00000 0.00032 0.00032 2.85197 D38 2.85039 0.00000 0.00000 0.00028 0.00028 2.85066 D39 0.98887 0.00000 0.00000 0.00030 0.00030 0.98917 D40 -1.26209 0.00000 0.00000 0.00019 0.00019 -1.26190 D41 -1.43102 0.00000 0.00000 0.00042 0.00042 -1.43060 D42 2.99065 0.00000 0.00000 0.00045 0.00045 2.99109 D43 0.73968 0.00000 0.00000 0.00034 0.00034 0.74003 D44 -0.17862 0.00000 0.00000 0.00014 0.00014 -0.17848 D45 3.01746 0.00000 0.00000 0.00020 0.00020 3.01766 D46 2.95606 0.00000 0.00000 -0.00014 -0.00014 2.95592 D47 -0.13105 0.00000 0.00000 -0.00007 -0.00007 -0.13113 D48 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D49 -3.08352 0.00000 0.00000 0.00008 0.00008 -3.08344 D50 3.08338 0.00000 0.00000 0.00006 0.00006 3.08345 D51 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D52 -1.26910 0.00001 0.00000 0.00071 0.00071 -1.26838 D53 0.51177 0.00000 0.00000 -0.00020 -0.00020 0.51157 D54 -3.08010 0.00000 0.00000 0.00148 0.00148 -3.07863 D55 0.92046 0.00000 0.00000 0.00066 0.00066 0.92112 D56 2.70132 0.00000 0.00000 -0.00025 -0.00025 2.70107 D57 -0.89055 0.00000 0.00000 0.00143 0.00143 -0.88912 D58 3.04108 0.00000 0.00000 0.00074 0.00074 3.04182 D59 -1.46124 0.00000 0.00000 -0.00017 -0.00017 -1.46141 D60 1.23007 0.00000 0.00000 0.00150 0.00150 1.23158 D61 1.26778 0.00000 0.00000 0.00072 0.00072 1.26849 D62 -0.51149 0.00000 0.00000 -0.00009 -0.00009 -0.51159 D63 3.07714 0.00001 0.00000 0.00164 0.00164 3.07879 D64 -0.92174 0.00000 0.00000 0.00072 0.00072 -0.92102 D65 -2.70101 0.00000 0.00000 -0.00009 -0.00009 -2.70110 D66 0.88763 0.00001 0.00000 0.00165 0.00165 0.88927 D67 -3.04250 0.00000 0.00000 0.00079 0.00079 -3.04172 D68 1.46141 0.00000 0.00000 -0.00002 -0.00002 1.46139 D69 -1.23314 0.00001 0.00000 0.00171 0.00171 -1.23142 D70 1.27612 0.00000 0.00000 -0.00070 -0.00070 1.27542 D71 -1.73593 0.00000 0.00000 -0.00100 -0.00100 -1.73693 D72 -0.34124 0.00000 0.00000 0.00052 0.00052 -0.34071 D73 2.92990 0.00000 0.00000 0.00022 0.00022 2.93012 D74 -3.03049 0.00000 0.00000 -0.00110 -0.00110 -3.03159 D75 0.24064 0.00000 0.00000 -0.00140 -0.00140 0.23924 D76 0.00063 0.00000 0.00000 -0.00066 -0.00066 -0.00004 D77 -3.01143 0.00000 0.00000 -0.00041 -0.00041 -3.01184 D78 3.01216 0.00000 0.00000 -0.00036 -0.00036 3.01180 D79 0.00010 0.00000 0.00000 -0.00010 -0.00011 -0.00001 D80 -1.27477 -0.00001 0.00000 -0.00076 -0.00076 -1.27553 D81 0.34031 0.00000 0.00000 0.00046 0.00046 0.34077 D82 3.03271 -0.00001 0.00000 -0.00124 -0.00124 3.03148 D83 1.73780 0.00000 0.00000 -0.00101 -0.00101 1.73679 D84 -2.93030 0.00000 0.00000 0.00021 0.00021 -2.93009 D85 -0.23790 0.00000 0.00000 -0.00149 -0.00149 -0.23938 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002282 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-1.676192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110520 -1.460096 -0.266253 2 6 0 -0.133054 -0.702751 -1.080131 3 6 0 -0.132884 0.707330 -1.077305 4 6 0 -1.110089 1.461654 -0.260377 5 6 0 -1.913516 0.671404 0.712068 6 6 0 -1.913718 -0.673546 0.709361 7 1 0 0.231006 -1.242279 -1.949713 8 1 0 0.231412 1.250278 -1.944649 9 1 0 -2.538580 1.250822 1.387269 10 1 0 -2.538953 -1.255497 1.382222 11 8 0 -1.271380 2.673500 -0.368291 12 8 0 -1.272129 -2.671448 -0.379063 13 6 0 2.389492 0.000984 -0.646700 14 6 0 1.706350 1.154081 0.053500 15 6 0 1.369612 0.696724 1.339276 16 6 0 1.369287 -0.702521 1.336379 17 6 0 1.705775 -1.154700 0.048678 18 1 0 2.340124 0.003266 -1.736947 19 1 0 3.453129 0.000118 -0.356163 20 1 0 1.874578 2.195959 -0.196930 21 1 0 1.037648 1.324748 2.158650 22 1 0 1.037038 -1.333784 2.153144 23 1 0 1.873601 -2.195612 -0.206018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480340 0.000000 3 C 2.512232 1.410083 0.000000 4 C 2.921756 2.512219 1.480306 0.000000 5 C 2.478953 2.875817 2.524638 1.488502 0.000000 6 C 1.488494 2.524659 2.875824 2.478969 1.344952 7 H 2.163601 1.086187 2.166676 3.458850 3.917427 8 H 3.458890 2.166691 1.086182 2.163580 3.463230 9 H 3.481748 3.961195 3.486672 2.190838 1.087348 10 H 2.190834 3.486697 3.961203 3.481765 2.133828 11 O 4.137983 3.633396 2.380062 1.227286 2.363875 12 O 1.227280 2.380075 3.633395 4.137979 3.574437 13 C 3.811768 2.654495 2.654567 3.811807 4.561973 14 C 3.856283 2.848921 2.204788 2.850518 3.710812 15 C 3.657957 3.173336 2.845605 3.048430 3.342598 16 C 3.048245 2.845444 3.173337 3.657949 3.613064 17 C 2.850257 2.204486 2.848800 3.856153 4.107799 18 H 4.026327 2.654520 2.654544 4.026305 4.953538 19 H 4.792410 3.725434 3.725544 4.792517 5.512950 20 H 4.720419 3.634990 2.649714 3.074324 4.183325 21 H 4.272018 3.996373 3.496105 3.237778 3.350944 22 H 3.237506 3.495910 3.996331 4.271968 3.847499 23 H 3.074018 2.649410 3.634858 4.720271 4.837863 6 7 8 9 10 6 C 0.000000 7 H 3.463232 0.000000 8 H 3.917455 2.492562 0.000000 9 H 2.133824 5.002160 4.332959 0.000000 10 H 1.087348 4.332971 5.002190 2.506324 0.000000 11 O 3.574444 4.482340 2.601701 2.590714 4.484200 12 O 2.363877 2.601707 4.482369 4.484198 2.590731 13 C 4.561964 2.811157 2.811177 5.475858 5.475842 14 C 4.107952 3.454279 2.485417 4.450588 5.059068 15 C 3.613128 3.984169 3.519387 3.947568 4.369198 16 C 3.342472 3.519293 3.984135 4.369161 3.947433 17 C 3.710626 2.485192 3.454131 5.058944 4.450417 18 H 4.953552 2.458664 2.458627 5.926118 5.926136 19 H 5.512913 3.803291 3.803373 6.364306 6.364243 20 H 4.838038 4.194646 2.578532 4.783193 5.821128 21 H 3.847620 4.911104 4.182419 3.659221 4.478010 22 H 3.350729 4.182284 4.911041 4.477923 3.658984 23 H 4.183108 2.578261 4.194494 5.820981 4.782986 11 12 13 14 15 11 O 0.000000 12 O 5.344958 0.000000 13 C 4.541127 4.541034 0.000000 14 C 3.369483 4.867558 1.512150 0.000000 15 C 3.714602 4.612598 2.338442 1.405627 0.000000 16 C 4.612650 3.714363 2.338448 2.281745 1.399247 17 C 4.867487 3.369183 1.512159 2.308787 2.281758 18 H 4.695352 4.695350 1.091367 2.220754 3.299383 19 H 5.428452 5.428245 1.102604 2.133234 2.775033 20 H 3.186606 5.798844 2.298988 1.084678 2.205137 21 H 3.679154 5.267317 3.383759 2.215388 1.084430 22 H 5.267329 3.678813 3.383765 3.323546 2.212679 23 H 5.798749 3.186217 2.298995 3.363892 3.317762 16 17 18 19 20 16 C 0.000000 17 C 1.405654 0.000000 18 H 3.299393 2.220753 0.000000 19 H 2.775030 2.133248 1.773515 0.000000 20 H 3.317762 3.363887 2.719612 2.709039 0.000000 21 H 2.212675 3.323558 4.314909 3.730077 2.647304 22 H 1.084430 2.215414 4.314922 3.730068 4.322431 23 H 2.205140 1.084681 2.719642 2.709000 4.391581 21 22 23 21 H 0.000000 22 H 2.658537 0.000000 23 H 4.322431 2.647307 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.111721 1.460927 -0.256622 2 6 0 0.138723 0.705018 -1.077159 3 6 0 0.138852 -0.705066 -1.077176 4 6 0 1.111911 -1.460829 -0.256637 5 6 0 1.910031 -0.672371 0.721616 6 6 0 1.909948 0.672581 0.721621 7 1 0 -0.220875 1.246221 -1.947556 8 1 0 -0.220752 -1.246341 -1.947519 9 1 0 2.531661 -1.253018 1.398929 10 1 0 2.531502 1.253306 1.398936 11 8 0 1.274037 -2.672420 -0.366143 12 8 0 1.273652 2.672538 -0.366136 13 6 0 -2.385913 -0.000125 -0.658435 14 6 0 -1.706210 -1.154487 0.043027 15 6 0 -1.376348 -0.699652 1.331477 16 6 0 -1.376320 0.699595 1.331403 17 6 0 -1.706124 1.154299 0.042862 18 1 0 -2.330806 -0.000197 -1.748410 19 1 0 -3.451065 -0.000071 -0.373500 20 1 0 -1.872886 -2.195894 -0.210386 21 1 0 -1.048562 -1.329257 2.151320 22 1 0 -1.048515 1.329280 2.151176 23 1 0 -1.872839 2.195687 -0.210616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448383 0.9890636 0.6659821 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2964094168 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G actual endo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000006 -0.000171 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147512 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001604 0.000002708 -0.000005428 2 6 0.000001971 0.000002110 0.000007433 3 6 0.000006799 -0.000004889 0.000005417 4 6 -0.000004829 0.000000819 0.000001555 5 6 0.000000000 -0.000000728 0.000000788 6 6 0.000000188 0.000001161 0.000001710 7 1 -0.000002696 0.000000086 0.000001165 8 1 -0.000001431 0.000000245 -0.000000994 9 1 0.000000873 0.000000009 0.000001666 10 1 0.000000847 0.000000160 0.000001774 11 8 0.000000293 -0.000001431 0.000001000 12 8 -0.000000148 0.000000607 0.000001174 13 6 0.000005840 -0.000000832 -0.000000034 14 6 -0.000006576 0.000000066 -0.000009012 15 6 -0.000001959 0.000003530 0.000001038 16 6 0.000003064 -0.000006013 -0.000008208 17 6 -0.000005795 0.000000454 0.000002410 18 1 -0.000001469 0.000000843 -0.000001295 19 1 -0.000000780 -0.000000735 -0.000001255 20 1 0.000002095 0.000000812 -0.000000221 21 1 0.000001019 0.000000052 -0.000000252 22 1 0.000001284 0.000000008 -0.000000433 23 1 0.000003013 0.000000955 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009012 RMS 0.000002980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007002 RMS 0.000001231 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02399 0.00351 0.00475 0.00544 0.00827 Eigenvalues --- 0.01279 0.01289 0.01473 0.01625 0.01730 Eigenvalues --- 0.02030 0.02166 0.02384 0.02715 0.02808 Eigenvalues --- 0.03101 0.03458 0.03599 0.03700 0.04048 Eigenvalues --- 0.04098 0.04404 0.04874 0.05136 0.05362 Eigenvalues --- 0.06160 0.07327 0.07975 0.08372 0.09431 Eigenvalues --- 0.10258 0.10365 0.10947 0.12005 0.13311 Eigenvalues --- 0.15673 0.16044 0.17859 0.20747 0.21609 Eigenvalues --- 0.22861 0.24808 0.25232 0.28523 0.30157 Eigenvalues --- 0.30542 0.30734 0.31395 0.32707 0.34763 Eigenvalues --- 0.35715 0.35874 0.36117 0.36174 0.36510 Eigenvalues --- 0.36558 0.36605 0.36982 0.37305 0.43748 Eigenvalues --- 0.55528 0.81491 0.81727 Eigenvectors required to have negative eigenvalues: R9 R6 D14 D62 D53 1 -0.57056 -0.56858 -0.14658 -0.14628 0.14606 D12 D5 D32 R4 D68 1 0.14492 0.11981 -0.11826 0.11597 -0.10714 RFO step: Lambda0=7.549363669D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79744 0.00000 0.00000 -0.00003 -0.00003 2.79741 R2 2.81285 0.00000 0.00000 0.00001 0.00001 2.81285 R3 2.31922 0.00000 0.00000 0.00000 0.00000 2.31923 R4 2.66467 0.00000 0.00000 -0.00004 -0.00004 2.66463 R5 2.05260 0.00000 0.00000 -0.00001 -0.00001 2.05259 R6 4.16588 0.00000 0.00000 0.00039 0.00039 4.16626 R7 2.79737 0.00000 0.00000 0.00003 0.00003 2.79740 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 4.16645 -0.00001 0.00000 -0.00016 -0.00016 4.16628 R10 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R11 2.31923 0.00000 0.00000 -0.00001 -0.00001 2.31923 R12 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R15 2.85755 0.00000 0.00000 0.00001 0.00001 2.85756 R16 2.85757 0.00000 0.00000 -0.00001 -0.00001 2.85756 R17 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R18 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R19 2.65625 0.00000 0.00000 0.00000 0.00000 2.65625 R20 2.04974 0.00000 0.00000 0.00000 0.00000 2.04975 R21 2.64419 0.00000 0.00000 0.00003 0.00003 2.64422 R22 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R23 2.65630 -0.00001 0.00000 -0.00005 -0.00005 2.65625 R24 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R25 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 A1 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A2 2.14287 0.00000 0.00000 0.00001 0.00001 2.14288 A3 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A4 2.10665 0.00000 0.00000 0.00001 0.00001 2.10666 A5 1.99034 0.00000 0.00000 0.00000 0.00000 1.99034 A6 1.73591 0.00000 0.00000 0.00004 0.00004 1.73595 A7 2.09241 0.00000 0.00000 0.00002 0.00002 2.09243 A8 1.77612 0.00000 0.00000 -0.00006 -0.00006 1.77606 A9 1.59933 0.00000 0.00000 -0.00005 -0.00005 1.59927 A10 2.10668 0.00000 0.00000 -0.00001 -0.00001 2.10666 A11 2.09244 0.00000 0.00000 -0.00001 -0.00001 2.09244 A12 1.77599 0.00000 0.00000 0.00007 0.00007 1.77606 A13 1.99036 0.00000 0.00000 -0.00002 -0.00002 1.99034 A14 1.73594 0.00000 0.00000 0.00002 0.00002 1.73596 A15 1.59928 0.00000 0.00000 -0.00001 -0.00001 1.59927 A16 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A17 2.14289 0.00000 0.00000 -0.00001 -0.00001 2.14288 A18 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A19 2.12901 0.00000 0.00000 -0.00001 -0.00001 2.12899 A20 2.01867 0.00000 0.00000 0.00001 0.00001 2.01868 A21 2.13416 0.00000 0.00000 0.00001 0.00001 2.13417 A22 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A23 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A24 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A25 1.73715 0.00000 0.00000 0.00001 0.00001 1.73716 A26 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A27 1.89061 0.00000 0.00000 0.00000 0.00000 1.89060 A28 2.02699 0.00000 0.00000 0.00001 0.00001 2.02699 A29 1.89061 0.00000 0.00000 -0.00001 -0.00001 1.89060 A30 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A31 1.55565 0.00000 0.00000 0.00006 0.00006 1.55572 A32 1.77560 0.00000 0.00000 0.00000 0.00000 1.77560 A33 1.77787 0.00000 0.00000 0.00002 0.00002 1.77789 A34 1.85842 0.00000 0.00000 -0.00001 -0.00001 1.85842 A35 2.15975 0.00000 0.00000 -0.00002 -0.00002 2.15973 A36 2.16625 0.00000 0.00000 -0.00001 -0.00001 2.16624 A37 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A38 2.18469 0.00000 0.00000 0.00000 0.00000 2.18470 A39 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A40 1.90025 0.00000 0.00000 0.00001 0.00001 1.90026 A41 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19028 A42 2.18469 0.00000 0.00000 0.00000 0.00000 2.18470 A43 1.55579 0.00000 0.00000 -0.00007 -0.00007 1.55572 A44 1.77568 0.00000 0.00000 -0.00008 -0.00008 1.77561 A45 1.77784 0.00000 0.00000 0.00004 0.00004 1.77788 A46 1.85840 0.00000 0.00000 0.00002 0.00002 1.85842 A47 2.15974 0.00000 0.00000 -0.00001 -0.00001 2.15973 A48 2.16621 0.00000 0.00000 0.00003 0.00003 2.16624 D1 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D2 -2.86527 0.00000 0.00000 -0.00009 -0.00009 -2.86535 D3 1.74093 0.00000 0.00000 -0.00004 -0.00004 1.74089 D4 2.95819 0.00000 0.00000 -0.00001 -0.00001 2.95817 D5 0.26900 0.00000 0.00000 -0.00010 -0.00010 0.26890 D6 -1.40798 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D7 0.17849 0.00000 0.00000 0.00003 0.00003 0.17852 D8 -3.01764 0.00000 0.00000 0.00003 0.00003 -3.01762 D9 -2.95594 0.00000 0.00000 0.00004 0.00004 -2.95590 D10 0.13111 0.00000 0.00000 0.00004 0.00004 0.13115 D11 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D12 -2.66322 0.00000 0.00000 0.00004 0.00004 -2.66317 D13 1.89540 0.00000 0.00000 0.00001 0.00001 1.89541 D14 2.66314 0.00000 0.00000 0.00003 0.00003 2.66317 D15 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D16 -1.72471 0.00000 0.00000 0.00010 0.00010 -1.72460 D17 -1.89535 0.00000 0.00000 -0.00006 -0.00006 -1.89541 D18 1.72457 0.00000 0.00000 0.00003 0.00003 1.72460 D19 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -2.85066 0.00000 0.00000 -0.00001 -0.00001 -2.85067 D21 -0.98916 0.00000 0.00000 -0.00001 -0.00001 -0.98917 D22 1.26188 0.00000 0.00000 0.00001 0.00001 1.26189 D23 -0.68133 0.00000 0.00000 -0.00001 -0.00001 -0.68134 D24 1.18017 0.00000 0.00000 0.00000 0.00000 1.18016 D25 -2.85198 0.00000 0.00000 0.00001 0.00001 -2.85196 D26 1.43061 0.00000 0.00000 0.00000 0.00000 1.43061 D27 -2.99107 0.00000 0.00000 0.00000 0.00000 -2.99107 D28 -0.74003 0.00000 0.00000 0.00001 0.00001 -0.74002 D29 0.17601 0.00000 0.00000 0.00007 0.00007 0.17608 D30 -2.95823 0.00000 0.00000 0.00005 0.00005 -2.95817 D31 2.86537 0.00000 0.00000 -0.00001 -0.00001 2.86535 D32 -0.26887 0.00000 0.00000 -0.00003 -0.00003 -0.26890 D33 -1.74087 0.00000 0.00000 -0.00002 -0.00002 -1.74089 D34 1.40808 0.00000 0.00000 -0.00004 -0.00004 1.40804 D35 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68133 D36 -1.18014 0.00000 0.00000 -0.00002 -0.00002 -1.18017 D37 2.85197 0.00000 0.00000 -0.00001 -0.00001 2.85196 D38 2.85066 0.00000 0.00000 0.00000 0.00000 2.85066 D39 0.98917 0.00000 0.00000 -0.00001 -0.00001 0.98916 D40 -1.26190 0.00000 0.00000 0.00000 0.00000 -1.26190 D41 -1.43060 0.00000 0.00000 -0.00002 -0.00002 -1.43061 D42 2.99109 0.00000 0.00000 -0.00002 -0.00002 2.99107 D43 0.74003 0.00000 0.00000 -0.00002 -0.00002 0.74001 D44 -0.17848 0.00000 0.00000 -0.00004 -0.00004 -0.17852 D45 3.01766 0.00000 0.00000 -0.00005 -0.00005 3.01762 D46 2.95592 0.00000 0.00000 -0.00002 -0.00002 2.95590 D47 -0.13113 0.00000 0.00000 -0.00003 -0.00003 -0.13115 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08344 D50 3.08345 0.00000 0.00000 0.00000 0.00000 3.08344 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.26838 0.00000 0.00000 -0.00005 -0.00005 -1.26843 D53 0.51157 0.00000 0.00000 -0.00003 -0.00003 0.51154 D54 -3.07863 0.00000 0.00000 -0.00011 -0.00011 -3.07874 D55 0.92112 0.00000 0.00000 -0.00004 -0.00004 0.92108 D56 2.70107 0.00000 0.00000 -0.00002 -0.00002 2.70105 D57 -0.88912 0.00000 0.00000 -0.00010 -0.00010 -0.88923 D58 3.04182 0.00000 0.00000 -0.00004 -0.00004 3.04178 D59 -1.46141 0.00000 0.00000 -0.00003 -0.00003 -1.46144 D60 1.23158 0.00000 0.00000 -0.00010 -0.00010 1.23147 D61 1.26849 0.00000 0.00000 -0.00005 -0.00005 1.26844 D62 -0.51159 0.00000 0.00000 0.00005 0.00005 -0.51154 D63 3.07879 0.00000 0.00000 -0.00005 -0.00005 3.07874 D64 -0.92102 0.00000 0.00000 -0.00005 -0.00005 -0.92108 D65 -2.70110 0.00000 0.00000 0.00005 0.00005 -2.70105 D66 0.88927 0.00000 0.00000 -0.00005 -0.00005 0.88922 D67 -3.04172 0.00000 0.00000 -0.00006 -0.00006 -3.04177 D68 1.46139 0.00000 0.00000 0.00005 0.00005 1.46143 D69 -1.23142 0.00000 0.00000 -0.00005 -0.00005 -1.23148 D70 1.27542 0.00000 0.00000 0.00007 0.00007 1.27549 D71 -1.73693 0.00000 0.00000 0.00007 0.00007 -1.73686 D72 -0.34071 0.00000 0.00000 0.00000 0.00000 -0.34071 D73 2.93012 0.00000 0.00000 0.00001 0.00001 2.93013 D74 -3.03159 0.00000 0.00000 0.00008 0.00008 -3.03150 D75 0.23924 0.00000 0.00000 0.00009 0.00009 0.23933 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 -3.01184 0.00000 0.00000 0.00001 0.00001 -3.01183 D78 3.01180 0.00000 0.00000 0.00003 0.00003 3.01183 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -1.27553 0.00000 0.00000 0.00004 0.00004 -1.27549 D81 0.34077 0.00000 0.00000 -0.00005 -0.00005 0.34071 D82 3.03148 0.00000 0.00000 0.00003 0.00003 3.03151 D83 1.73679 0.00000 0.00000 0.00006 0.00006 1.73685 D84 -2.93009 0.00000 0.00000 -0.00003 -0.00003 -2.93013 D85 -0.23938 0.00000 0.00000 0.00005 0.00005 -0.23933 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.358711D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4803 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2273 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0862 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2045 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4803 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0862 -DE/DX = 0.0 ! ! R9 R(3,14) 2.2048 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R11 R(4,11) 1.2273 -DE/DX = 0.0 ! ! R12 R(5,6) 1.345 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(13,14) 1.5121 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5122 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0914 -DE/DX = 0.0 ! ! R18 R(13,19) 1.1026 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4056 -DE/DX = 0.0 ! ! R20 R(14,20) 1.0847 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3992 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0844 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4057 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0844 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5074 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7773 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.714 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7024 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.0381 -DE/DX = 0.0 ! ! A6 A(1,2,17) 99.4606 -DE/DX = 0.0 ! ! A7 A(3,2,7) 119.8863 -DE/DX = 0.0 ! ! A8 A(3,2,17) 101.7643 -DE/DX = 0.0 ! ! A9 A(7,2,17) 91.6347 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7037 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.8881 -DE/DX = 0.0 ! ! A12 A(2,3,14) 101.7567 -DE/DX = 0.0 ! ! A13 A(4,3,8) 114.0393 -DE/DX = 0.0 ! ! A14 A(4,3,14) 99.4618 -DE/DX = 0.0 ! ! A15 A(8,3,14) 91.6321 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.5074 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.7785 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.7127 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.983 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.6614 -DE/DX = 0.0 ! ! A21 A(6,5,9) 122.2785 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9823 -DE/DX = 0.0 ! ! A23 A(1,6,10) 115.6617 -DE/DX = 0.0 ! ! A24 A(5,6,10) 122.279 -DE/DX = 0.0 ! ! A25 A(14,13,17) 99.5314 -DE/DX = 0.0 ! ! A26 A(14,13,18) 116.1386 -DE/DX = 0.0 ! ! A27 A(14,13,19) 108.3238 -DE/DX = 0.0 ! ! A28 A(17,13,18) 116.1378 -DE/DX = 0.0 ! ! A29 A(17,13,19) 108.3242 -DE/DX = 0.0 ! ! A30 A(18,13,19) 107.8707 -DE/DX = 0.0 ! ! A31 A(3,14,13) 89.1324 -DE/DX = 0.0 ! ! A32 A(3,14,15) 101.7347 -DE/DX = 0.0 ! ! A33 A(3,14,20) 101.8645 -DE/DX = 0.0 ! ! A34 A(13,14,15) 106.4798 -DE/DX = 0.0 ! ! A35 A(13,14,20) 123.7445 -DE/DX = 0.0 ! ! A36 A(15,14,20) 124.1171 -DE/DX = 0.0 ! ! A37 A(14,15,16) 108.877 -DE/DX = 0.0 ! ! A38 A(14,15,21) 125.1736 -DE/DX = 0.0 ! ! A39 A(16,15,21) 125.4942 -DE/DX = 0.0 ! ! A40 A(15,16,17) 108.8763 -DE/DX = 0.0 ! ! A41 A(15,16,22) 125.4946 -DE/DX = 0.0 ! ! A42 A(17,16,22) 125.1737 -DE/DX = 0.0 ! ! A43 A(2,17,13) 89.1402 -DE/DX = 0.0 ! ! A44 A(2,17,16) 101.7392 -DE/DX = 0.0 ! ! A45 A(2,17,23) 101.8626 -DE/DX = 0.0 ! ! A46 A(13,17,16) 106.4784 -DE/DX = 0.0 ! ! A47 A(13,17,23) 123.744 -DE/DX = 0.0 ! ! A48 A(16,17,23) 124.1147 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.0888 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -164.1676 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 99.7481 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 169.4916 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 15.4127 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -80.6715 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 10.2266 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.8981 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -169.363 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 7.5123 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.003 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -152.591 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 108.5982 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 152.5864 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) -0.0075 -DE/DX = 0.0 ! ! D16 D(7,2,3,14) -98.8184 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -108.5955 -DE/DX = 0.0 ! ! D18 D(17,2,3,8) 98.8106 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -0.0003 -DE/DX = 0.0 ! ! D20 D(1,2,17,13) -163.3307 -DE/DX = 0.0 ! ! D21 D(1,2,17,16) -56.6746 -DE/DX = 0.0 ! ! D22 D(1,2,17,23) 72.3005 -DE/DX = 0.0 ! ! D23 D(3,2,17,13) -39.0375 -DE/DX = 0.0 ! ! D24 D(3,2,17,16) 67.6186 -DE/DX = 0.0 ! ! D25 D(3,2,17,23) -163.4063 -DE/DX = 0.0 ! ! D26 D(7,2,17,13) 81.9681 -DE/DX = 0.0 ! ! D27 D(7,2,17,16) -171.3758 -DE/DX = 0.0 ! ! D28 D(7,2,17,23) -42.4006 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 10.0845 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -169.494 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 164.1735 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) -15.405 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) -99.7444 -DE/DX = 0.0 ! ! D34 D(14,3,4,11) 80.6772 -DE/DX = 0.0 ! ! D35 D(2,3,14,13) 39.0384 -DE/DX = 0.0 ! ! D36 D(2,3,14,15) -67.6173 -DE/DX = 0.0 ! ! D37 D(2,3,14,20) 163.406 -DE/DX = 0.0 ! ! D38 D(4,3,14,13) 163.3309 -DE/DX = 0.0 ! ! D39 D(4,3,14,15) 56.6752 -DE/DX = 0.0 ! ! D40 D(4,3,14,20) -72.3015 -DE/DX = 0.0 ! ! D41 D(8,3,14,13) -81.9672 -DE/DX = 0.0 ! ! D42 D(8,3,14,15) 171.3771 -DE/DX = 0.0 ! ! D43 D(8,3,14,20) 42.4004 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -10.2259 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 172.8993 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) 169.3619 -DE/DX = 0.0 ! ! D47 D(11,4,5,9) -7.513 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -176.668 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 176.6684 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D52 D(17,13,14,3) -72.673 -DE/DX = 0.0 ! ! D53 D(17,13,14,15) 29.3109 -DE/DX = 0.0 ! ! D54 D(17,13,14,20) -176.3924 -DE/DX = 0.0 ! ! D55 D(18,13,14,3) 52.7763 -DE/DX = 0.0 ! ! D56 D(18,13,14,15) 154.7602 -DE/DX = 0.0 ! ! D57 D(18,13,14,20) -50.9431 -DE/DX = 0.0 ! ! D58 D(19,13,14,3) 174.2835 -DE/DX = 0.0 ! ! D59 D(19,13,14,15) -83.7326 -DE/DX = 0.0 ! ! D60 D(19,13,14,20) 70.5641 -DE/DX = 0.0 ! ! D61 D(14,13,17,2) 72.6792 -DE/DX = 0.0 ! ! D62 D(14,13,17,16) -29.3117 -DE/DX = 0.0 ! ! D63 D(14,13,17,23) 176.4015 -DE/DX = 0.0 ! ! D64 D(18,13,17,2) -52.7707 -DE/DX = 0.0 ! ! D65 D(18,13,17,16) -154.7616 -DE/DX = 0.0 ! ! D66 D(18,13,17,23) 50.9516 -DE/DX = 0.0 ! ! D67 D(19,13,17,2) -174.2776 -DE/DX = 0.0 ! ! D68 D(19,13,17,16) 83.7314 -DE/DX = 0.0 ! ! D69 D(19,13,17,23) -70.5554 -DE/DX = 0.0 ! ! D70 D(3,14,15,16) 73.0763 -DE/DX = 0.0 ! ! D71 D(3,14,15,21) -99.5189 -DE/DX = 0.0 ! ! D72 D(13,14,15,16) -19.5214 -DE/DX = 0.0 ! ! D73 D(13,14,15,21) 167.8834 -DE/DX = 0.0 ! ! D74 D(20,14,15,16) -173.6971 -DE/DX = 0.0 ! ! D75 D(20,14,15,21) 13.7077 -DE/DX = 0.0 ! ! D76 D(14,15,16,17) -0.0021 -DE/DX = 0.0 ! ! D77 D(14,15,16,22) -172.566 -DE/DX = 0.0 ! ! D78 D(21,15,16,17) 172.5635 -DE/DX = 0.0 ! ! D79 D(21,15,16,22) -0.0004 -DE/DX = 0.0 ! ! D80 D(15,16,17,2) -73.0826 -DE/DX = 0.0 ! ! D81 D(15,16,17,13) 19.5244 -DE/DX = 0.0 ! ! D82 D(15,16,17,23) 173.6908 -DE/DX = 0.0 ! ! D83 D(22,16,17,2) 99.5109 -DE/DX = 0.0 ! ! D84 D(22,16,17,13) -167.882 -DE/DX = 0.0 ! ! D85 D(22,16,17,23) -13.7156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110520 -1.460096 -0.266253 2 6 0 -0.133054 -0.702751 -1.080131 3 6 0 -0.132884 0.707330 -1.077305 4 6 0 -1.110089 1.461654 -0.260377 5 6 0 -1.913516 0.671404 0.712068 6 6 0 -1.913718 -0.673546 0.709361 7 1 0 0.231006 -1.242279 -1.949713 8 1 0 0.231412 1.250278 -1.944649 9 1 0 -2.538580 1.250822 1.387269 10 1 0 -2.538953 -1.255497 1.382222 11 8 0 -1.271380 2.673500 -0.368291 12 8 0 -1.272129 -2.671448 -0.379063 13 6 0 2.389492 0.000984 -0.646700 14 6 0 1.706350 1.154081 0.053500 15 6 0 1.369612 0.696724 1.339276 16 6 0 1.369287 -0.702521 1.336379 17 6 0 1.705775 -1.154700 0.048678 18 1 0 2.340124 0.003266 -1.736947 19 1 0 3.453129 0.000118 -0.356163 20 1 0 1.874578 2.195959 -0.196930 21 1 0 1.037648 1.324748 2.158650 22 1 0 1.037038 -1.333784 2.153144 23 1 0 1.873601 -2.195612 -0.206018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480340 0.000000 3 C 2.512232 1.410083 0.000000 4 C 2.921756 2.512219 1.480306 0.000000 5 C 2.478953 2.875817 2.524638 1.488502 0.000000 6 C 1.488494 2.524659 2.875824 2.478969 1.344952 7 H 2.163601 1.086187 2.166676 3.458850 3.917427 8 H 3.458890 2.166691 1.086182 2.163580 3.463230 9 H 3.481748 3.961195 3.486672 2.190838 1.087348 10 H 2.190834 3.486697 3.961203 3.481765 2.133828 11 O 4.137983 3.633396 2.380062 1.227286 2.363875 12 O 1.227280 2.380075 3.633395 4.137979 3.574437 13 C 3.811768 2.654495 2.654567 3.811807 4.561973 14 C 3.856283 2.848921 2.204788 2.850518 3.710812 15 C 3.657957 3.173336 2.845605 3.048430 3.342598 16 C 3.048245 2.845444 3.173337 3.657949 3.613064 17 C 2.850257 2.204486 2.848800 3.856153 4.107799 18 H 4.026327 2.654520 2.654544 4.026305 4.953538 19 H 4.792410 3.725434 3.725544 4.792517 5.512950 20 H 4.720419 3.634990 2.649714 3.074324 4.183325 21 H 4.272018 3.996373 3.496105 3.237778 3.350944 22 H 3.237506 3.495910 3.996331 4.271968 3.847499 23 H 3.074018 2.649410 3.634858 4.720271 4.837863 6 7 8 9 10 6 C 0.000000 7 H 3.463232 0.000000 8 H 3.917455 2.492562 0.000000 9 H 2.133824 5.002160 4.332959 0.000000 10 H 1.087348 4.332971 5.002190 2.506324 0.000000 11 O 3.574444 4.482340 2.601701 2.590714 4.484200 12 O 2.363877 2.601707 4.482369 4.484198 2.590731 13 C 4.561964 2.811157 2.811177 5.475858 5.475842 14 C 4.107952 3.454279 2.485417 4.450588 5.059068 15 C 3.613128 3.984169 3.519387 3.947568 4.369198 16 C 3.342472 3.519293 3.984135 4.369161 3.947433 17 C 3.710626 2.485192 3.454131 5.058944 4.450417 18 H 4.953552 2.458664 2.458627 5.926118 5.926136 19 H 5.512913 3.803291 3.803373 6.364306 6.364243 20 H 4.838038 4.194646 2.578532 4.783193 5.821128 21 H 3.847620 4.911104 4.182419 3.659221 4.478010 22 H 3.350729 4.182284 4.911041 4.477923 3.658984 23 H 4.183108 2.578261 4.194494 5.820981 4.782986 11 12 13 14 15 11 O 0.000000 12 O 5.344958 0.000000 13 C 4.541127 4.541034 0.000000 14 C 3.369483 4.867558 1.512150 0.000000 15 C 3.714602 4.612598 2.338442 1.405627 0.000000 16 C 4.612650 3.714363 2.338448 2.281745 1.399247 17 C 4.867487 3.369183 1.512159 2.308787 2.281758 18 H 4.695352 4.695350 1.091367 2.220754 3.299383 19 H 5.428452 5.428245 1.102604 2.133234 2.775033 20 H 3.186606 5.798844 2.298988 1.084678 2.205137 21 H 3.679154 5.267317 3.383759 2.215388 1.084430 22 H 5.267329 3.678813 3.383765 3.323546 2.212679 23 H 5.798749 3.186217 2.298995 3.363892 3.317762 16 17 18 19 20 16 C 0.000000 17 C 1.405654 0.000000 18 H 3.299393 2.220753 0.000000 19 H 2.775030 2.133248 1.773515 0.000000 20 H 3.317762 3.363887 2.719612 2.709039 0.000000 21 H 2.212675 3.323558 4.314909 3.730077 2.647304 22 H 1.084430 2.215414 4.314922 3.730068 4.322431 23 H 2.205140 1.084681 2.719642 2.709000 4.391581 21 22 23 21 H 0.000000 22 H 2.658537 0.000000 23 H 4.322431 2.647307 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.111721 1.460927 -0.256622 2 6 0 0.138723 0.705018 -1.077159 3 6 0 0.138852 -0.705066 -1.077176 4 6 0 1.111911 -1.460829 -0.256637 5 6 0 1.910031 -0.672371 0.721616 6 6 0 1.909948 0.672581 0.721621 7 1 0 -0.220875 1.246221 -1.947556 8 1 0 -0.220752 -1.246341 -1.947519 9 1 0 2.531661 -1.253018 1.398929 10 1 0 2.531502 1.253306 1.398936 11 8 0 1.274037 -2.672420 -0.366143 12 8 0 1.273652 2.672538 -0.366136 13 6 0 -2.385913 -0.000125 -0.658435 14 6 0 -1.706210 -1.154487 0.043027 15 6 0 -1.376348 -0.699652 1.331477 16 6 0 -1.376320 0.699595 1.331403 17 6 0 -1.706124 1.154299 0.042862 18 1 0 -2.330806 -0.000197 -1.748410 19 1 0 -3.451065 -0.000071 -0.373500 20 1 0 -1.872886 -2.195894 -0.210386 21 1 0 -1.048562 -1.329257 2.151320 22 1 0 -1.048515 1.329280 2.151176 23 1 0 -1.872839 2.195687 -0.210616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448383 0.9890636 0.6659821 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76995 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09079 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10837 0.12068 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15097 0.15135 0.15962 0.17377 0.17487 Alpha virt. eigenvalues -- 0.19699 0.19869 0.20671 0.21913 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37931 0.43082 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48558 0.50350 0.51925 0.52832 0.54428 Alpha virt. eigenvalues -- 0.54788 0.56137 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61796 0.62438 0.64903 0.65690 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72864 0.74569 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79225 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82684 0.83927 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88290 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92864 0.94907 0.95854 0.96807 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06988 Alpha virt. eigenvalues -- 1.09269 1.12489 1.14715 1.18150 1.20918 Alpha virt. eigenvalues -- 1.22388 1.23322 1.27425 1.28330 1.34155 Alpha virt. eigenvalues -- 1.35790 1.40070 1.40793 1.41784 1.42120 Alpha virt. eigenvalues -- 1.43716 1.45359 1.48633 1.52251 1.53989 Alpha virt. eigenvalues -- 1.54516 1.62906 1.64040 1.65242 1.70178 Alpha virt. eigenvalues -- 1.77129 1.77529 1.79463 1.83238 1.84509 Alpha virt. eigenvalues -- 1.84721 1.85950 1.89007 1.90255 1.91045 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94248 1.98307 1.98586 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08275 2.09859 Alpha virt. eigenvalues -- 2.10509 2.11488 2.13666 2.20202 2.20446 Alpha virt. eigenvalues -- 2.21755 2.24202 2.27768 2.28224 2.30755 Alpha virt. eigenvalues -- 2.32015 2.34412 2.36828 2.40390 2.45223 Alpha virt. eigenvalues -- 2.47128 2.50715 2.57243 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62884 2.63412 2.65580 2.66895 Alpha virt. eigenvalues -- 2.68101 2.71167 2.76372 2.83236 2.91144 Alpha virt. eigenvalues -- 2.95542 2.96967 2.97907 3.01624 3.18202 Alpha virt. eigenvalues -- 3.25401 3.99322 4.03192 4.08892 4.18663 Alpha virt. eigenvalues -- 4.25662 4.30665 4.35416 4.36556 4.52478 Alpha virt. eigenvalues -- 4.54461 4.63814 4.66213 4.94524 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S -0.00006 0.00003 0.90385 0.41136 0.00002 2 2S 0.00021 0.00016 0.04525 0.02015 -0.00001 3 2PX -0.00002 0.00001 0.00000 0.00000 0.00022 4 2PY 0.00005 -0.00002 0.00043 0.00029 0.00006 5 2PZ 0.00001 0.00000 0.00005 0.00002 0.00005 6 3S -0.00169 -0.00093 -0.01490 -0.00332 0.00037 7 3PX -0.00092 -0.00003 0.00171 0.00044 0.00036 8 3PY -0.00666 0.00073 0.01109 0.00114 0.00230 9 3PZ 0.00050 -0.00023 -0.00118 0.00004 -0.00031 10 4XX -0.00009 0.00002 -0.00828 -0.00390 -0.00015 11 4YY -0.00096 0.00000 -0.00724 -0.00351 -0.00004 12 4ZZ -0.00012 0.00003 -0.00825 -0.00389 -0.00004 13 4XY -0.00013 0.00000 0.00018 0.00008 -0.00003 14 4XZ 0.00005 -0.00003 0.00001 0.00009 0.00000 15 4YZ 0.00007 0.00001 -0.00011 -0.00006 0.00004 16 2 C 1S 0.00006 0.00000 0.00186 0.00087 -0.00029 17 2S 0.00032 0.00000 -0.00047 -0.00011 -0.00125 18 2PX -0.00006 0.00004 -0.00005 -0.00015 0.00001 19 2PY -0.00003 -0.00009 -0.00006 0.00014 -0.00010 20 2PZ 0.00005 0.00002 -0.00009 -0.00007 -0.00007 21 3S -0.00364 0.00181 0.01147 -0.00067 0.00884 22 3PX -0.00085 0.00007 0.00328 0.00040 -0.00178 23 3PY 0.00164 -0.00079 -0.00296 0.00080 -0.00244 24 3PZ -0.00171 0.00040 0.00401 0.00016 0.00237 25 4XX 0.00004 0.00001 -0.00028 -0.00013 -0.00007 26 4YY -0.00001 0.00004 -0.00026 -0.00012 -0.00030 27 4ZZ 0.00007 0.00003 -0.00027 -0.00013 -0.00022 28 4XY 0.00000 0.00003 -0.00019 -0.00007 0.00001 29 4XZ -0.00004 -0.00002 -0.00003 0.00000 -0.00016 30 4YZ -0.00001 -0.00002 -0.00012 -0.00003 -0.00004 31 3 C 1S -0.00001 0.00006 -0.00083 0.00188 0.00026 32 2S -0.00006 0.00032 0.00028 -0.00039 0.00115 33 2PX 0.00005 -0.00005 -0.00006 -0.00015 -0.00002 34 2PY 0.00009 0.00004 -0.00014 -0.00006 -0.00011 35 2PZ 0.00001 0.00005 0.00002 -0.00011 0.00006 36 3S 0.00241 -0.00328 -0.00909 0.00703 -0.00843 37 3PX 0.00021 -0.00083 -0.00222 0.00245 0.00172 38 3PY 0.00106 -0.00148 -0.00276 0.00134 -0.00245 39 3PZ 0.00069 -0.00161 -0.00292 0.00275 -0.00220 40 4XX 0.00001 0.00004 0.00013 -0.00028 0.00006 41 4YY 0.00004 0.00000 0.00012 -0.00026 0.00027 42 4ZZ 0.00001 0.00008 0.00011 -0.00028 0.00019 43 4XY -0.00003 0.00000 -0.00010 0.00018 0.00002 44 4XZ -0.00001 -0.00004 0.00002 -0.00002 0.00014 45 4YZ 0.00002 0.00001 -0.00007 0.00010 -0.00005 46 4 C 1S 0.00004 -0.00006 -0.41154 0.90377 -0.00002 47 2S 0.00012 0.00024 -0.02090 0.04491 0.00001 48 2PX 0.00001 -0.00002 0.00001 0.00000 -0.00021 49 2PY 0.00003 -0.00005 0.00014 -0.00050 0.00006 50 2PZ 0.00000 0.00001 -0.00002 0.00005 -0.00005 51 3S -0.00063 -0.00183 0.00906 -0.01229 -0.00032 52 3PX 0.00013 -0.00091 -0.00100 0.00145 -0.00028 53 3PY -0.00185 0.00644 0.00762 -0.00814 0.00210 54 3PZ -0.00031 0.00046 0.00092 -0.00075 0.00034 55 4XX 0.00004 -0.00009 0.00368 -0.00837 0.00014 56 4YY 0.00016 -0.00095 0.00315 -0.00740 0.00004 57 4ZZ 0.00005 -0.00011 0.00366 -0.00835 0.00004 58 4XY -0.00002 0.00013 0.00008 -0.00018 -0.00003 59 4XZ -0.00004 0.00005 0.00005 0.00008 0.00000 60 4YZ 0.00001 -0.00007 -0.00004 0.00011 0.00004 61 5 C 1S 0.00000 0.00002 -0.00085 0.00194 -0.00008 62 2S -0.00002 0.00019 0.00025 -0.00035 -0.00004 63 2PX -0.00002 0.00000 -0.00002 0.00012 0.00005 64 2PY 0.00008 0.00005 -0.00013 -0.00002 0.00002 65 2PZ -0.00002 0.00000 -0.00001 0.00020 0.00004 66 3S 0.00244 -0.00235 -0.00957 0.00653 -0.00096 67 3PX -0.00062 0.00126 0.00314 -0.00268 0.00009 68 3PY 0.00083 -0.00160 -0.00289 0.00157 -0.00063 69 3PZ -0.00056 0.00122 0.00308 -0.00279 0.00012 70 4XX 0.00003 -0.00001 0.00008 -0.00024 -0.00003 71 4YY 0.00005 -0.00008 0.00017 -0.00028 -0.00004 72 4ZZ 0.00001 -0.00001 0.00015 -0.00031 -0.00005 73 4XY 0.00001 -0.00001 0.00006 -0.00010 -0.00002 74 4XZ -0.00001 -0.00005 0.00003 -0.00002 0.00000 75 4YZ 0.00002 -0.00001 0.00010 -0.00020 0.00000 76 6 C 1S 0.00002 0.00001 0.00192 0.00090 0.00010 77 2S 0.00019 0.00001 -0.00042 -0.00010 0.00005 78 2PX 0.00001 -0.00002 0.00010 0.00007 -0.00006 79 2PY -0.00003 -0.00009 -0.00008 0.00010 0.00002 80 2PZ 0.00000 -0.00002 0.00013 0.00014 -0.00005 81 3S -0.00273 0.00200 0.01150 -0.00136 0.00091 82 3PX 0.00134 -0.00039 -0.00412 0.00004 -0.00008 83 3PY 0.00172 -0.00054 -0.00321 0.00072 -0.00067 84 3PZ 0.00129 -0.00034 -0.00415 -0.00008 -0.00012 85 4XX -0.00001 0.00002 -0.00022 -0.00013 0.00003 86 4YY -0.00009 0.00004 -0.00032 -0.00010 0.00004 87 4ZZ -0.00001 0.00001 -0.00032 -0.00013 0.00006 88 4XY 0.00001 -0.00001 0.00011 0.00004 -0.00002 89 4XZ -0.00005 -0.00001 -0.00004 0.00000 0.00000 90 4YZ 0.00002 -0.00002 0.00021 0.00008 0.00000 91 7 H 1S -0.00005 0.00000 0.00008 0.00003 -0.00025 92 2S -0.00064 0.00008 0.00110 0.00010 0.00009 93 8 H 1S 0.00001 -0.00005 -0.00004 0.00007 0.00024 94 2S 0.00019 -0.00062 -0.00076 0.00080 -0.00010 95 9 H 1S 0.00002 -0.00009 -0.00012 0.00009 -0.00002 96 2S 0.00018 -0.00079 -0.00106 0.00117 -0.00006 97 10 H 1S -0.00009 0.00001 0.00015 -0.00002 0.00002 98 2S -0.00081 0.00004 0.00157 0.00019 0.00006 99 11 O 1S -0.08497 0.98901 -0.00008 0.00000 -0.00008 100 2S -0.00202 0.02514 -0.00074 0.00086 -0.00036 101 2PX 0.00001 -0.00015 -0.00001 0.00003 0.00001 102 2PY -0.00010 0.00109 0.00003 -0.00005 -0.00004 103 2PZ -0.00001 0.00010 0.00002 -0.00001 0.00000 104 3S -0.00244 0.01675 0.00530 -0.00609 0.00236 105 3PX 0.00007 -0.00031 -0.00018 0.00019 -0.00012 106 3PY -0.00043 0.00231 0.00164 -0.00246 0.00060 107 3PZ -0.00001 0.00022 0.00008 -0.00019 0.00004 108 4XX 0.00081 -0.00837 -0.00050 0.00062 -0.00020 109 4YY 0.00073 -0.00779 -0.00012 -0.00006 -0.00020 110 4ZZ 0.00082 -0.00838 -0.00050 0.00062 -0.00024 111 4XY 0.00002 -0.00009 -0.00005 0.00008 -0.00003 112 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00001 113 4YZ 0.00000 0.00007 0.00003 -0.00008 0.00001 114 12 O 1S 0.98900 0.08504 0.00006 -0.00005 0.00009 115 2S 0.02512 0.00230 0.00112 0.00016 0.00041 116 2PX -0.00015 -0.00001 0.00003 0.00001 -0.00001 117 2PY -0.00109 -0.00009 0.00006 0.00002 -0.00004 118 2PZ 0.00010 0.00001 -0.00002 0.00000 -0.00001 119 3S 0.01692 0.00045 -0.00799 -0.00111 -0.00265 120 3PX -0.00032 0.00002 0.00026 0.00003 0.00013 121 3PY -0.00235 0.00003 0.00286 0.00078 0.00068 122 3PZ 0.00022 0.00002 -0.00018 -0.00010 -0.00005 123 4XX -0.00839 -0.00063 0.00079 0.00014 0.00024 124 4YY -0.00780 -0.00061 0.00005 -0.00013 0.00022 125 4ZZ -0.00840 -0.00063 0.00079 0.00014 0.00028 126 4XY 0.00010 0.00000 -0.00009 -0.00003 -0.00003 127 4XZ -0.00002 0.00001 -0.00005 -0.00003 0.00001 128 4YZ -0.00007 -0.00001 0.00008 0.00004 0.00001 129 13 C 1S 0.00000 0.00000 -0.00001 -0.00002 0.00096 130 2S 0.00002 0.00002 -0.00005 -0.00014 0.00003 131 2PX 0.00000 0.00000 0.00002 0.00006 0.00001 132 2PY -0.00003 0.00002 0.00008 -0.00003 0.00028 133 2PZ -0.00002 -0.00002 0.00001 0.00002 0.00000 134 3S -0.00029 -0.00035 0.00057 0.00151 0.00052 135 3PX -0.00016 -0.00019 0.00015 0.00040 0.00011 136 3PY 0.00002 -0.00001 0.00019 -0.00007 0.00296 137 3PZ -0.00008 -0.00009 0.00031 0.00084 0.00014 138 4XX 0.00000 0.00000 0.00001 0.00003 -0.00001 139 4YY 0.00001 0.00001 0.00001 0.00001 -0.00004 140 4ZZ -0.00001 -0.00001 0.00001 0.00003 -0.00002 141 4XY 0.00000 0.00000 0.00003 -0.00001 -0.00007 142 4XZ -0.00001 -0.00001 0.00001 0.00003 -0.00001 143 4YZ 0.00000 0.00000 0.00004 -0.00002 -0.00012 144 14 C 1S 0.00001 -0.00004 0.00004 -0.00001 -0.65241 145 2S 0.00005 -0.00019 -0.00005 0.00013 -0.03389 146 2PX -0.00002 -0.00002 0.00012 -0.00012 -0.00020 147 2PY -0.00001 -0.00001 0.00002 0.00008 -0.00050 148 2PZ -0.00001 -0.00001 0.00006 -0.00001 0.00017 149 3S -0.00033 0.00119 0.00125 -0.00183 0.01851 150 3PX -0.00013 0.00031 0.00021 0.00019 0.00180 151 3PY -0.00004 0.00046 0.00065 -0.00160 0.00586 152 3PZ -0.00015 0.00026 0.00055 -0.00064 0.00141 153 4XX -0.00001 -0.00003 0.00010 -0.00003 0.00564 154 4YY 0.00000 -0.00006 0.00006 -0.00006 0.00564 155 4ZZ 0.00000 -0.00006 0.00005 -0.00005 0.00554 156 4XY -0.00001 0.00001 0.00004 0.00000 0.00008 157 4XZ 0.00001 0.00000 0.00000 -0.00003 -0.00004 158 4YZ -0.00001 0.00000 0.00000 0.00003 -0.00008 159 15 C 1S -0.00001 0.00001 0.00014 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2S 0.32007 214 23 H 1S 0.52721 215 2S 0.30806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384238 0.353382 -0.005437 -0.016947 -0.013091 0.370910 2 C 0.353382 5.440551 0.298405 -0.005432 -0.001274 -0.112897 3 C -0.005437 0.298405 5.440496 0.353421 -0.112899 -0.001273 4 C -0.016947 -0.005432 0.353421 4.384201 0.370901 -0.013091 5 C -0.013091 -0.001274 -0.112899 0.370901 5.250516 0.418616 6 C 0.370910 -0.112897 -0.001273 -0.013091 0.418616 5.250506 7 H -0.027288 0.343351 -0.033387 0.002153 -0.000511 0.006578 8 H 0.002153 -0.033392 0.343348 -0.027287 0.006579 -0.000512 9 H 0.003231 -0.000725 0.007115 -0.031798 0.341332 -0.035024 10 H -0.031800 0.007114 -0.000725 0.003231 -0.035022 0.341333 11 O -0.000098 0.005149 -0.072883 0.521194 -0.067775 0.005855 12 O 0.521192 -0.072883 0.005149 -0.000098 0.005855 -0.067771 13 C 0.001508 -0.026552 -0.026539 0.001506 0.000121 0.000121 14 C -0.000585 -0.029994 0.104952 -0.003646 -0.001227 -0.001294 15 C -0.001260 -0.028238 -0.002843 -0.005186 0.004815 0.000803 16 C -0.005189 -0.002863 -0.028247 -0.001261 0.000804 0.004819 17 C -0.003654 0.104980 -0.030008 -0.000585 -0.001295 -0.001229 18 H 0.000334 -0.002932 -0.002932 0.000334 -0.000006 -0.000006 19 H -0.000029 0.003419 0.003418 -0.000029 -0.000002 -0.000002 20 H -0.000005 0.001991 -0.014854 -0.001177 0.000093 -0.000030 21 H -0.000054 -0.000308 -0.000038 0.000956 0.000541 0.000129 22 H 0.000957 -0.000039 -0.000308 -0.000054 0.000129 0.000541 23 H -0.001178 -0.014864 0.001993 -0.000005 -0.000030 0.000093 7 8 9 10 11 12 1 C -0.027288 0.002153 0.003231 -0.031800 -0.000098 0.521192 2 C 0.343351 -0.033392 -0.000725 0.007114 0.005149 -0.072883 3 C -0.033387 0.343348 0.007115 -0.000725 -0.072883 0.005149 4 C 0.002153 -0.027287 -0.031798 0.003231 0.521194 -0.000098 5 C -0.000511 0.006579 0.341332 -0.035022 -0.067775 0.005855 6 C 0.006578 -0.000512 -0.035024 0.341333 0.005855 -0.067771 7 H 0.557396 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557404 -0.000159 0.000017 0.002395 -0.000055 9 H 0.000017 -0.000159 0.561666 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561667 -0.000069 0.001997 11 O -0.000055 0.002395 0.001997 -0.000069 8.104028 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104013 13 C -0.003129 -0.003126 0.000000 0.000000 0.000126 0.000126 14 C 0.000560 -0.008515 -0.000037 0.000009 -0.003074 -0.000009 15 C 0.000592 0.000741 -0.000107 0.000056 -0.001458 0.000092 16 C 0.000742 0.000592 0.000056 -0.000107 0.000092 -0.001459 17 C -0.008526 0.000560 0.000009 -0.000037 -0.000009 -0.003075 18 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 19 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 20 H -0.000070 -0.000165 -0.000002 0.000000 0.002477 0.000000 21 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 22 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 23 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002480 13 14 15 16 17 18 1 C 0.001508 -0.000585 -0.001260 -0.005189 -0.003654 0.000334 2 C -0.026552 -0.029994 -0.028238 -0.002863 0.104980 -0.002932 3 C -0.026539 0.104952 -0.002843 -0.028247 -0.030008 -0.002932 4 C 0.001506 -0.003646 -0.005186 -0.001261 -0.000585 0.000334 5 C 0.000121 -0.001227 0.004815 0.000804 -0.001295 -0.000006 6 C 0.000121 -0.001294 0.000803 0.004819 -0.001229 -0.000006 7 H -0.003129 0.000560 0.000592 0.000742 -0.008526 0.001509 8 H -0.003126 -0.008515 0.000741 0.000592 0.000560 0.001509 9 H 0.000000 -0.000037 -0.000107 0.000056 0.000009 0.000000 10 H 0.000000 0.000009 0.000056 -0.000107 -0.000037 0.000000 11 O 0.000126 -0.003074 -0.001458 0.000092 -0.000009 0.000000 12 O 0.000126 -0.000009 0.000092 -0.001459 -0.003075 0.000000 13 C 5.117040 0.361804 -0.067749 -0.067755 0.361798 0.368122 14 C 0.361804 5.066728 0.518862 -0.052838 -0.072736 -0.034350 15 C -0.067749 0.518862 4.903725 0.528989 -0.052840 0.005413 16 C -0.067755 -0.052838 0.528989 4.903790 0.518837 0.005413 17 C 0.361798 -0.072736 -0.052840 0.518837 5.066799 -0.034351 18 H 0.368122 -0.034350 0.005413 0.005413 -0.034351 0.566586 19 H 0.344231 -0.026296 -0.002229 -0.002228 -0.026295 -0.031423 20 H -0.039365 0.366383 -0.039635 0.007082 0.004904 -0.001140 21 H 0.006374 -0.049443 0.370583 -0.046845 0.006253 -0.000115 22 H 0.006373 0.006253 -0.046842 0.370581 -0.049441 -0.000115 23 H -0.039360 0.004904 0.007082 -0.039635 0.366378 -0.001139 19 20 21 22 23 1 C -0.000029 -0.000005 -0.000054 0.000957 -0.001178 2 C 0.003419 0.001991 -0.000308 -0.000039 -0.014864 3 C 0.003418 -0.014854 -0.000038 -0.000308 0.001993 4 C -0.000029 -0.001177 0.000956 -0.000054 -0.000005 5 C -0.000002 0.000093 0.000541 0.000129 -0.000030 6 C -0.000002 -0.000030 0.000129 0.000541 0.000093 7 H 0.000053 -0.000070 0.000005 -0.000049 -0.000165 8 H 0.000053 -0.000165 -0.000049 0.000005 -0.000070 9 H 0.000000 -0.000002 0.000064 -0.000001 0.000000 10 H 0.000000 0.000000 -0.000001 0.000064 -0.000002 11 O -0.000001 0.002477 0.000040 0.000000 0.000000 12 O -0.000001 0.000000 0.000000 0.000040 0.002480 13 C 0.344231 -0.039365 0.006374 0.006373 -0.039360 14 C -0.026296 0.366383 -0.049443 0.006253 0.004904 15 C -0.002229 -0.039635 0.370583 -0.046842 0.007082 16 C -0.002228 0.007082 -0.046845 0.370581 -0.039635 17 C -0.026295 0.004904 0.006253 -0.049441 0.366378 18 H -0.031423 -0.001140 -0.000115 -0.000115 -0.001139 19 H 0.557164 0.000078 -0.000212 -0.000212 0.000077 20 H 0.000078 0.552382 -0.003435 -0.000109 -0.000131 21 H -0.000212 -0.003435 0.567625 -0.003208 -0.000109 22 H -0.000212 -0.000109 -0.003208 0.567618 -0.003435 23 H 0.000077 -0.000131 -0.000109 -0.003435 0.552385 Mulliken charges: 1 1 C 0.468711 2 C -0.225950 3 C -0.225925 4 C 0.468699 5 C -0.167169 6 C -0.167176 7 H 0.164726 8 H 0.164714 9 H 0.159388 10 H 0.159387 11 O -0.497932 12 O -0.497919 13 C -0.295674 14 C -0.146411 15 C -0.093367 16 C -0.093372 17 C -0.146437 18 H 0.159285 19 H 0.180468 20 H 0.164726 21 H 0.151247 22 H 0.151250 23 H 0.164731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.468711 2 C -0.061224 3 C -0.061211 4 C 0.468699 5 C -0.007781 6 C -0.007788 11 O -0.497932 12 O -0.497919 13 C 0.044079 14 C 0.018315 15 C 0.057879 16 C 0.057878 17 C 0.018293 Electronic spatial extent (au): = 1884.5249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0306 Y= 0.0001 Z= 1.0150 Tot= 3.1960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8580 YY= -90.9029 ZZ= -68.8683 XY= 0.0022 XZ= 5.1620 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0184 YY= -14.0265 ZZ= 8.0081 XY= 0.0022 XZ= 5.1620 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1622 YYY= -0.0030 ZZZ= -0.9519 XYY= -31.0547 XXY= 0.0038 XXZ= 1.2929 XZZ= 3.5511 YZZ= 0.0003 YYZ= 10.3254 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.8662 YYYY= -1090.8014 ZZZZ= -386.0691 XXXY= 0.0072 XXXZ= 34.3983 YYYX= 0.0124 YYYZ= 0.0007 ZZZX= 7.6275 ZZZY= -0.0008 XXYY= -360.7233 XXZZ= -246.9213 YYZZ= -210.5996 XXYZ= -0.0017 YYXZ= 16.1768 ZZXY= 0.0001 N-N= 7.762964094168D+02 E-N=-2.891348242470D+03 KE= 5.702170789633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132689 29.026006 2 O -19.132677 29.026302 3 O -10.274831 15.887738 4 O -10.274817 15.885720 5 O -10.226026 15.889387 6 O -10.226014 15.886187 7 O -10.214672 15.872835 8 O -10.213864 15.886965 9 O -10.213570 15.884225 10 O -10.209365 15.880419 11 O -10.208867 15.891829 12 O -10.207656 15.875955 13 O -10.207116 15.886299 14 O -1.031516 2.599180 15 O -1.029424 2.647071 16 O -0.889682 1.403039 17 O -0.833707 1.611698 18 O -0.769954 1.577952 19 O -0.728825 1.512716 20 O -0.727862 1.554119 21 O -0.685766 1.855270 22 O -0.623251 1.412359 23 O -0.584887 1.486047 24 O -0.579910 1.376932 25 O -0.549244 1.335761 26 O -0.537786 0.982738 27 O -0.492160 1.409424 28 O -0.482317 1.660260 29 O -0.467591 1.060907 30 O -0.467210 1.593669 31 O -0.446772 1.187507 32 O -0.417004 2.128850 33 O -0.407499 1.353656 34 O -0.406963 1.311301 35 O -0.400058 1.632984 36 O -0.395701 1.353918 37 O -0.393201 1.495890 38 O -0.390814 1.748723 39 O -0.378759 1.566592 40 O -0.372122 1.423931 41 O -0.328523 1.280555 42 O -0.286862 1.379619 43 O -0.258058 1.592683 44 O -0.253999 1.804335 45 O -0.251414 1.980253 46 O -0.241143 2.008731 47 V -0.090795 1.805105 48 V -0.037410 1.483818 49 V -0.021620 1.392545 50 V 0.040896 1.917997 51 V 0.068741 1.618394 52 V 0.080164 0.951111 53 V 0.108374 1.001848 54 V 0.120682 0.990386 55 V 0.135532 1.044264 56 V 0.135803 1.294299 57 V 0.150972 1.218453 58 V 0.151355 1.184702 59 V 0.159625 1.496366 60 V 0.173770 1.333347 61 V 0.174873 1.295522 62 V 0.196988 1.530975 63 V 0.198687 1.664897 64 V 0.206711 1.324286 65 V 0.219134 1.582696 66 V 0.252733 1.680447 67 V 0.269477 1.445165 68 V 0.295171 1.713912 69 V 0.318334 1.935676 70 V 0.335716 1.539224 71 V 0.345346 2.189915 72 V 0.361947 2.304354 73 V 0.379306 1.639543 74 V 0.430816 1.700080 75 V 0.448571 2.609993 76 V 0.484253 2.208690 77 V 0.485584 1.819349 78 V 0.503500 1.824282 79 V 0.519250 2.031960 80 V 0.528320 2.069173 81 V 0.544284 1.932945 82 V 0.547881 2.193261 83 V 0.561375 2.009016 84 V 0.566990 2.075145 85 V 0.584458 2.038035 86 V 0.602194 2.223650 87 V 0.617958 2.577719 88 V 0.624384 2.121024 89 V 0.649029 2.522644 90 V 0.656903 2.583212 91 V 0.664586 3.131440 92 V 0.675697 2.673658 93 V 0.692450 2.480242 94 V 0.724761 2.442917 95 V 0.728642 2.462261 96 V 0.745694 2.505261 97 V 0.750018 2.587562 98 V 0.768378 2.422682 99 V 0.792247 2.601213 100 V 0.804178 2.416610 101 V 0.815430 2.547686 102 V 0.821305 2.825187 103 V 0.826039 2.566996 104 V 0.826842 2.690013 105 V 0.839274 2.810806 106 V 0.842470 2.799269 107 V 0.865706 2.481212 108 V 0.872999 2.677278 109 V 0.882903 2.465176 110 V 0.893393 2.565409 111 V 0.915747 2.467300 112 V 0.923457 2.539234 113 V 0.928643 2.452372 114 V 0.949071 2.710535 115 V 0.958536 2.419650 116 V 0.968066 2.616401 117 V 0.992038 2.808120 118 V 1.015220 2.381623 119 V 1.046395 3.018600 120 V 1.057886 2.983860 121 V 1.069879 2.755648 122 V 1.092690 2.428701 123 V 1.124891 3.029839 124 V 1.147151 2.334702 125 V 1.181504 2.455708 126 V 1.209177 2.414995 127 V 1.223882 2.485976 128 V 1.233219 2.544858 129 V 1.274250 2.459930 130 V 1.283302 2.410939 131 V 1.341549 2.768500 132 V 1.357897 2.616544 133 V 1.400700 2.537982 134 V 1.407933 2.627906 135 V 1.417844 2.603403 136 V 1.421195 2.621867 137 V 1.437161 2.689833 138 V 1.453589 2.654229 139 V 1.486332 2.714489 140 V 1.522506 2.877058 141 V 1.539895 2.719028 142 V 1.545160 2.743151 143 V 1.629060 2.869638 144 V 1.640404 2.861991 145 V 1.652416 2.945732 146 V 1.701779 3.250575 147 V 1.771289 2.839871 148 V 1.775290 3.043568 149 V 1.794627 3.108353 150 V 1.832376 2.922183 151 V 1.845094 3.083799 152 V 1.847208 3.289744 153 V 1.859499 3.252231 154 V 1.890073 3.198277 155 V 1.902550 3.164884 156 V 1.910452 3.312430 157 V 1.919811 3.029836 158 V 1.925170 3.385599 159 V 1.942480 3.435243 160 V 1.983072 3.607376 161 V 1.985856 3.369939 162 V 2.024509 3.655244 163 V 2.042214 3.471568 164 V 2.052207 3.533118 165 V 2.082749 3.426935 166 V 2.098587 3.496925 167 V 2.105087 3.475044 168 V 2.114878 3.611833 169 V 2.136663 3.522626 170 V 2.202022 3.776104 171 V 2.204462 3.613803 172 V 2.217552 3.544478 173 V 2.242020 3.550171 174 V 2.277680 3.603554 175 V 2.282241 3.648806 176 V 2.307552 3.794292 177 V 2.320148 3.783191 178 V 2.344124 3.634182 179 V 2.368275 3.753907 180 V 2.403902 3.736092 181 V 2.452229 4.004621 182 V 2.471281 3.860377 183 V 2.507153 4.166222 184 V 2.572429 4.088841 185 V 2.579770 4.024815 186 V 2.597400 3.867422 187 V 2.628703 4.144854 188 V 2.628840 4.574837 189 V 2.634118 4.187953 190 V 2.655804 4.452765 191 V 2.668954 4.212055 192 V 2.681015 4.189134 193 V 2.711667 4.496312 194 V 2.763715 4.538863 195 V 2.832358 4.520312 196 V 2.911440 4.763419 197 V 2.955423 4.473354 198 V 2.969665 4.701120 199 V 2.979066 4.940051 200 V 3.016237 5.041213 201 V 3.182022 4.869534 202 V 3.254015 5.166856 203 V 3.993219 10.222287 204 V 4.031920 10.096414 205 V 4.088917 10.510181 206 V 4.186633 10.275304 207 V 4.256621 10.344882 208 V 4.306648 10.413361 209 V 4.354156 10.443063 210 V 4.365561 10.632161 211 V 4.524777 10.466155 212 V 4.544614 10.816439 213 V 4.638141 10.713760 214 V 4.662127 11.232324 215 V 4.945237 11.803446 Total kinetic energy from orbitals= 5.702170789633D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C11H10O2|CAB14|16-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1 105197096,-1.4600959582,-0.2662534819|C,-0.133053911,-0.7027508643,-1. 0801306627|C,-0.1328841878,0.7073297015,-1.077304509|C,-1.1100893581,1 .4616539143,-0.2603767497|C,-1.9135163612,0.6714038562,0.712068064|C,- 1.9137184597,-0.6735457979,0.7093613666|H,0.2310061366,-1.2422786927,- 1.949712556|H,0.2314120716,1.250278112,-1.944649342|H,-2.5385799406,1. 2508222559,1.3872690984|H,-2.5389529922,-1.25549663,1.3822221049|O,-1. 2713795051,2.6734997129,-0.3682913801|O,-1.2721288305,-2.67144777,-0.3 790625148|C,2.3894920696,0.0009838256,-0.646700347|C,1.7063501951,1.15 40814045,0.0535000918|C,1.3696123203,0.6967236323,1.3392758619|C,1.369 2874673,-0.7025207629,1.3363792958|C,1.7057750837,-1.1547000867,0.0486 781633|H,2.3401239466,0.0032655093,-1.736947498|H,3.4531286286,0.00011 83577,-0.3561625028|H,1.8745782284,2.1959592756,-0.1969304447|H,1.0376 480044,1.3247478369,2.1586498578|H,1.0370381449,-1.3337837688,2.153144 3555|H,1.8736009587,-2.1956120633,-0.2060182712||Version=EM64W-G09RevD .01|State=1-A|HF=-575.5291475|RMSD=6.100e-009|RMSF=2.980e-006|Dipole=1 .1902053,-0.0011283,0.4055827|Quadrupole=4.5149772,-10.4282766,5.91329 94,0.0062275,-3.8453733,-0.0320442|PG=C01 [X(C11H10O2)]||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 23 minutes 1.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 21:43:40 2016. 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=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 2\631G actual endo TS 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1105197096,-1.4600959582,-0.2662534819 C,0,-0.133053911,-0.7027508643,-1.0801306627 C,0,-0.1328841878,0.7073297015,-1.077304509 C,0,-1.1100893581,1.4616539143,-0.2603767497 C,0,-1.9135163612,0.6714038562,0.712068064 C,0,-1.9137184597,-0.6735457979,0.7093613666 H,0,0.2310061366,-1.2422786927,-1.949712556 H,0,0.2314120716,1.250278112,-1.944649342 H,0,-2.5385799406,1.2508222559,1.3872690984 H,0,-2.5389529922,-1.25549663,1.3822221049 O,0,-1.2713795051,2.6734997129,-0.3682913801 O,0,-1.2721288305,-2.67144777,-0.3790625148 C,0,2.3894920696,0.0009838256,-0.646700347 C,0,1.7063501951,1.1540814045,0.0535000918 C,0,1.3696123203,0.6967236323,1.3392758619 C,0,1.3692874673,-0.7025207629,1.3363792958 C,0,1.7057750837,-1.1547000867,0.0486781633 H,0,2.3401239466,0.0032655093,-1.736947498 H,0,3.4531286286,0.0001183577,-0.3561625028 H,0,1.8745782284,2.1959592756,-0.1969304447 H,0,1.0376480044,1.3247478369,2.1586498578 H,0,1.0370381449,-1.3337837688,2.1531443555 H,0,1.8736009587,-2.1956120633,-0.2060182712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4803 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4885 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2273 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2045 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4803 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.2048 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.2273 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.345 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.5121 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5122 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0914 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.1026 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4056 calculate D2E/DX2 analytically ! ! R20 R(14,20) 1.0847 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3992 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0844 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4057 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.0844 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.5074 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7773 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.714 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7024 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.0381 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 99.4606 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 119.8863 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 101.7643 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 91.6347 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7037 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.8881 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 101.7567 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 114.0393 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 99.4618 calculate D2E/DX2 analytically ! ! A15 A(8,3,14) 91.6321 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.5074 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 122.7785 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.7127 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.983 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.6614 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 122.2785 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9823 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 115.6617 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 122.279 calculate D2E/DX2 analytically ! ! A25 A(14,13,17) 99.5314 calculate D2E/DX2 analytically ! ! A26 A(14,13,18) 116.1386 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 108.3238 calculate D2E/DX2 analytically ! ! A28 A(17,13,18) 116.1378 calculate D2E/DX2 analytically ! ! A29 A(17,13,19) 108.3242 calculate D2E/DX2 analytically ! ! A30 A(18,13,19) 107.8707 calculate D2E/DX2 analytically ! ! A31 A(3,14,13) 89.1324 calculate D2E/DX2 analytically ! ! A32 A(3,14,15) 101.7347 calculate D2E/DX2 analytically ! ! A33 A(3,14,20) 101.8645 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 106.4798 calculate D2E/DX2 analytically ! ! A35 A(13,14,20) 123.7445 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 124.1171 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 108.877 calculate D2E/DX2 analytically ! ! A38 A(14,15,21) 125.1736 calculate D2E/DX2 analytically ! ! A39 A(16,15,21) 125.4942 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 108.8763 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 125.4946 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 125.1737 calculate D2E/DX2 analytically ! ! A43 A(2,17,13) 89.1402 calculate D2E/DX2 analytically ! ! A44 A(2,17,16) 101.7392 calculate D2E/DX2 analytically ! ! A45 A(2,17,23) 101.8626 calculate D2E/DX2 analytically ! ! A46 A(13,17,16) 106.4784 calculate D2E/DX2 analytically ! ! A47 A(13,17,23) 123.744 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 124.1147 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.0888 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -164.1676 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 99.7481 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 169.4916 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 15.4127 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,17) -80.6715 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 10.2266 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.8981 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -169.363 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 7.5123 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.003 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -152.591 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 108.5982 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 152.5864 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) -0.0075 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,14) -98.8184 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -108.5955 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,8) 98.8106 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -0.0003 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,13) -163.3307 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,16) -56.6746 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,23) 72.3005 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,13) -39.0375 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,16) 67.6186 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,23) -163.4063 calculate D2E/DX2 analytically ! ! D26 D(7,2,17,13) 81.9681 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,16) -171.3758 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,23) -42.4006 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 10.0845 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -169.494 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 164.1735 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) -15.405 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) -99.7444 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,11) 80.6772 calculate D2E/DX2 analytically ! ! D35 D(2,3,14,13) 39.0384 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,15) -67.6173 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,20) 163.406 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,13) 163.3309 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,15) 56.6752 calculate D2E/DX2 analytically ! ! D40 D(4,3,14,20) -72.3015 calculate D2E/DX2 analytically ! ! D41 D(8,3,14,13) -81.9672 calculate D2E/DX2 analytically ! ! D42 D(8,3,14,15) 171.3771 calculate D2E/DX2 analytically ! ! D43 D(8,3,14,20) 42.4004 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -10.2259 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 172.8993 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) 169.3619 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,9) -7.513 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 0.0004 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -176.668 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 176.6684 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D52 D(17,13,14,3) -72.673 calculate D2E/DX2 analytically ! ! D53 D(17,13,14,15) 29.3109 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,20) -176.3924 calculate D2E/DX2 analytically ! ! D55 D(18,13,14,3) 52.7763 calculate D2E/DX2 analytically ! ! D56 D(18,13,14,15) 154.7602 calculate D2E/DX2 analytically ! ! D57 D(18,13,14,20) -50.9431 calculate D2E/DX2 analytically ! ! D58 D(19,13,14,3) 174.2835 calculate D2E/DX2 analytically ! ! D59 D(19,13,14,15) -83.7326 calculate D2E/DX2 analytically ! ! D60 D(19,13,14,20) 70.5641 calculate D2E/DX2 analytically ! ! D61 D(14,13,17,2) 72.6792 calculate D2E/DX2 analytically ! ! D62 D(14,13,17,16) -29.3117 calculate D2E/DX2 analytically ! ! D63 D(14,13,17,23) 176.4015 calculate D2E/DX2 analytically ! ! D64 D(18,13,17,2) -52.7707 calculate D2E/DX2 analytically ! ! D65 D(18,13,17,16) -154.7616 calculate D2E/DX2 analytically ! ! D66 D(18,13,17,23) 50.9516 calculate D2E/DX2 analytically ! ! D67 D(19,13,17,2) -174.2776 calculate D2E/DX2 analytically ! ! D68 D(19,13,17,16) 83.7314 calculate D2E/DX2 analytically ! ! D69 D(19,13,17,23) -70.5554 calculate D2E/DX2 analytically ! ! D70 D(3,14,15,16) 73.0763 calculate D2E/DX2 analytically ! ! D71 D(3,14,15,21) -99.5189 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,16) -19.5214 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,21) 167.8834 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,16) -173.6971 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,21) 13.7077 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,17) -0.0021 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,22) -172.566 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,17) 172.5635 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,22) -0.0004 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,2) -73.0826 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,13) 19.5244 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,23) 173.6908 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,2) 99.5109 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,13) -167.882 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,23) -13.7156 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 -1.110520 -1.460096 -0.266253 2 6 0 -0.133054 -0.702751 -1.080131 3 6 0 -0.132884 0.707330 -1.077305 4 6 0 -1.110089 1.461654 -0.260377 5 6 0 -1.913516 0.671404 0.712068 6 6 0 -1.913718 -0.673546 0.709361 7 1 0 0.231006 -1.242279 -1.949713 8 1 0 0.231412 1.250278 -1.944649 9 1 0 -2.538580 1.250822 1.387269 10 1 0 -2.538953 -1.255497 1.382222 11 8 0 -1.271380 2.673500 -0.368291 12 8 0 -1.272129 -2.671448 -0.379063 13 6 0 2.389492 0.000984 -0.646700 14 6 0 1.706350 1.154081 0.053500 15 6 0 1.369612 0.696724 1.339276 16 6 0 1.369287 -0.702521 1.336379 17 6 0 1.705775 -1.154700 0.048678 18 1 0 2.340124 0.003266 -1.736947 19 1 0 3.453129 0.000118 -0.356163 20 1 0 1.874578 2.195959 -0.196930 21 1 0 1.037648 1.324748 2.158650 22 1 0 1.037038 -1.333784 2.153144 23 1 0 1.873601 -2.195612 -0.206018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480340 0.000000 3 C 2.512232 1.410083 0.000000 4 C 2.921756 2.512219 1.480306 0.000000 5 C 2.478953 2.875817 2.524638 1.488502 0.000000 6 C 1.488494 2.524659 2.875824 2.478969 1.344952 7 H 2.163601 1.086187 2.166676 3.458850 3.917427 8 H 3.458890 2.166691 1.086182 2.163580 3.463230 9 H 3.481748 3.961195 3.486672 2.190838 1.087348 10 H 2.190834 3.486697 3.961203 3.481765 2.133828 11 O 4.137983 3.633396 2.380062 1.227286 2.363875 12 O 1.227280 2.380075 3.633395 4.137979 3.574437 13 C 3.811768 2.654495 2.654567 3.811807 4.561973 14 C 3.856283 2.848921 2.204788 2.850518 3.710812 15 C 3.657957 3.173336 2.845605 3.048430 3.342598 16 C 3.048245 2.845444 3.173337 3.657949 3.613064 17 C 2.850257 2.204486 2.848800 3.856153 4.107799 18 H 4.026327 2.654520 2.654544 4.026305 4.953538 19 H 4.792410 3.725434 3.725544 4.792517 5.512950 20 H 4.720419 3.634990 2.649714 3.074324 4.183325 21 H 4.272018 3.996373 3.496105 3.237778 3.350944 22 H 3.237506 3.495910 3.996331 4.271968 3.847499 23 H 3.074018 2.649410 3.634858 4.720271 4.837863 6 7 8 9 10 6 C 0.000000 7 H 3.463232 0.000000 8 H 3.917455 2.492562 0.000000 9 H 2.133824 5.002160 4.332959 0.000000 10 H 1.087348 4.332971 5.002190 2.506324 0.000000 11 O 3.574444 4.482340 2.601701 2.590714 4.484200 12 O 2.363877 2.601707 4.482369 4.484198 2.590731 13 C 4.561964 2.811157 2.811177 5.475858 5.475842 14 C 4.107952 3.454279 2.485417 4.450588 5.059068 15 C 3.613128 3.984169 3.519387 3.947568 4.369198 16 C 3.342472 3.519293 3.984135 4.369161 3.947433 17 C 3.710626 2.485192 3.454131 5.058944 4.450417 18 H 4.953552 2.458664 2.458627 5.926118 5.926136 19 H 5.512913 3.803291 3.803373 6.364306 6.364243 20 H 4.838038 4.194646 2.578532 4.783193 5.821128 21 H 3.847620 4.911104 4.182419 3.659221 4.478010 22 H 3.350729 4.182284 4.911041 4.477923 3.658984 23 H 4.183108 2.578261 4.194494 5.820981 4.782986 11 12 13 14 15 11 O 0.000000 12 O 5.344958 0.000000 13 C 4.541127 4.541034 0.000000 14 C 3.369483 4.867558 1.512150 0.000000 15 C 3.714602 4.612598 2.338442 1.405627 0.000000 16 C 4.612650 3.714363 2.338448 2.281745 1.399247 17 C 4.867487 3.369183 1.512159 2.308787 2.281758 18 H 4.695352 4.695350 1.091367 2.220754 3.299383 19 H 5.428452 5.428245 1.102604 2.133234 2.775033 20 H 3.186606 5.798844 2.298988 1.084678 2.205137 21 H 3.679154 5.267317 3.383759 2.215388 1.084430 22 H 5.267329 3.678813 3.383765 3.323546 2.212679 23 H 5.798749 3.186217 2.298995 3.363892 3.317762 16 17 18 19 20 16 C 0.000000 17 C 1.405654 0.000000 18 H 3.299393 2.220753 0.000000 19 H 2.775030 2.133248 1.773515 0.000000 20 H 3.317762 3.363887 2.719612 2.709039 0.000000 21 H 2.212675 3.323558 4.314909 3.730077 2.647304 22 H 1.084430 2.215414 4.314922 3.730068 4.322431 23 H 2.205140 1.084681 2.719642 2.709000 4.391581 21 22 23 21 H 0.000000 22 H 2.658537 0.000000 23 H 4.322431 2.647307 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.111721 1.460927 -0.256622 2 6 0 0.138723 0.705018 -1.077159 3 6 0 0.138852 -0.705066 -1.077176 4 6 0 1.111911 -1.460829 -0.256637 5 6 0 1.910031 -0.672371 0.721616 6 6 0 1.909948 0.672581 0.721621 7 1 0 -0.220875 1.246221 -1.947556 8 1 0 -0.220752 -1.246341 -1.947519 9 1 0 2.531661 -1.253018 1.398929 10 1 0 2.531502 1.253306 1.398936 11 8 0 1.274037 -2.672420 -0.366143 12 8 0 1.273652 2.672538 -0.366136 13 6 0 -2.385913 -0.000125 -0.658435 14 6 0 -1.706210 -1.154487 0.043027 15 6 0 -1.376348 -0.699652 1.331477 16 6 0 -1.376320 0.699595 1.331403 17 6 0 -1.706124 1.154299 0.042862 18 1 0 -2.330806 -0.000197 -1.748410 19 1 0 -3.451065 -0.000071 -0.373500 20 1 0 -1.872886 -2.195894 -0.210386 21 1 0 -1.048562 -1.329257 2.151320 22 1 0 -1.048515 1.329280 2.151176 23 1 0 -1.872839 2.195687 -0.210616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448383 0.9890636 0.6659821 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.100849128445 2.760751968485 -0.484944446659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.100849128445 2.760751968485 -0.484944446659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.100849128445 2.760751968485 -0.484944446659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.100849128445 2.760751968485 -0.484944446659 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.262147750771 1.332290300528 -2.035535040366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.262147750771 1.332290300528 -2.035535040366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.262147750771 1.332290300528 -2.035535040366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.262147750771 1.332290300528 -2.035535040366 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.262392358372 -1.332381153978 -2.035567424428 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.262392358372 -1.332381153978 -2.035567424428 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.262392358372 -1.332381153978 -2.035567424428 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.262392358372 -1.332381153978 -2.035567424428 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.101207082620 -2.760566336023 -0.484972995630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.101207082620 -2.760566336023 -0.484972995630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.101207082620 -2.760566336023 -0.484972995630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.101207082620 -2.760566336023 -0.484972995630 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.609435998406 -1.270597537586 1.363655997875 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.609435998406 -1.270597537586 1.363655997875 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.609435998406 -1.270597537586 1.363655997875 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.609435998406 -1.270597537586 1.363655997875 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.609278793098 1.270994141811 1.363666344151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.609278793098 1.270994141811 1.363666344151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.609278793098 1.270994141811 1.363666344151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.609278793098 1.270994141811 1.363666344151 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.417392465018 2.355016409557 -3.680347563490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.417392465018 2.355016409557 -3.680347563490 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.417160908834 -2.355243096178 -3.680278293273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.417160908834 -2.355243096178 -3.680278293273 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.784145159295 -2.367860281607 2.643592644178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.784145159295 -2.367860281607 2.643592644178 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.783845510202 2.368405660080 2.643606120761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.783845510202 2.368405660080 2.643606120761 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.407580672147 -5.050142355158 -0.691910266842 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 2.407580672147 -5.050142355158 -0.691910266842 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 2.407580672147 -5.050142355158 -0.691910266842 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.407580672147 -5.050142355158 -0.691910266842 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.406854342777 5.050365164489 -0.691897053375 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 2.406854342777 5.050365164489 -0.691897053375 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 2.406854342777 5.050365164489 -0.691897053375 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.406854342777 5.050365164489 -0.691897053375 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -4.508722964122 -0.000235796762 -1.244261908214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -4.508722964122 -0.000235796762 -1.244261908214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -4.508722964122 -0.000235796762 -1.244261908214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -4.508722964122 -0.000235796762 -1.244261908214 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.224270522893 -2.181664852040 0.081308604499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.224270522893 -2.181664852040 0.081308604499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.224270522893 -2.181664852040 0.081308604499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.224270522893 -2.181664852040 0.081308604499 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.600921094957 -1.322151277305 2.516126563757 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.600921094957 -1.322151277305 2.516126563757 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.600921094957 -1.322151277305 2.516126563757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.600921094957 -1.322151277305 2.516126563757 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -2.600867292869 1.322043155149 2.515986156254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 -2.600867292869 1.322043155149 2.515986156254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 -2.600867292869 1.322043155149 2.515986156254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -2.600867292869 1.322043155149 2.515986156254 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 189 - 189 -3.224107442748 2.181309503683 0.080996938226 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 190 - 193 -3.224107442748 2.181309503683 0.080996938226 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 194 - 197 -3.224107442748 2.181309503683 0.080996938226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 198 - 203 -3.224107442748 2.181309503683 0.080996938226 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 204 - 204 -4.404584679446 -0.000372439890 -3.304015208210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 205 - 205 -4.404584679446 -0.000372439890 -3.304015208210 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 63 S 3 bf 206 - 206 -6.521567658759 -0.000133953123 -0.705812911317 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 64 S 1 bf 207 - 207 -6.521567658759 -0.000133953123 -0.705812911317 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 65 S 3 bf 208 - 208 -3.539241110540 -4.149637590149 -0.397571482271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 66 S 1 bf 209 - 209 -3.539241110540 -4.149637590149 -0.397571482271 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 67 S 3 bf 210 - 210 -1.981495439365 -2.511932461220 4.065404986631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 68 S 1 bf 211 - 211 -1.981495439365 -2.511932461220 4.065404986631 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -1.981407091752 2.511975085889 4.065134184484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 -1.981407091752 2.511975085889 4.065134184484 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -3.539152199904 4.149247496219 -0.398006652551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -3.539152199904 4.149247496219 -0.398006652551 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2964094168 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G actual endo TS 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147512 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.43D-08 1.90D-05. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.46D-11 5.24D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.05D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76995 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09079 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10837 0.12068 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15097 0.15135 0.15962 0.17377 0.17487 Alpha virt. eigenvalues -- 0.19699 0.19869 0.20671 0.21913 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37931 0.43082 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48558 0.50350 0.51925 0.52832 0.54428 Alpha virt. eigenvalues -- 0.54788 0.56137 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61796 0.62438 0.64903 0.65690 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72864 0.74569 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79225 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82684 0.83927 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88290 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92864 0.94907 0.95854 0.96807 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06988 Alpha virt. eigenvalues -- 1.09269 1.12489 1.14715 1.18150 1.20918 Alpha virt. eigenvalues -- 1.22388 1.23322 1.27425 1.28330 1.34155 Alpha virt. eigenvalues -- 1.35790 1.40070 1.40793 1.41784 1.42120 Alpha virt. eigenvalues -- 1.43716 1.45359 1.48633 1.52251 1.53989 Alpha virt. eigenvalues -- 1.54516 1.62906 1.64040 1.65242 1.70178 Alpha virt. eigenvalues -- 1.77129 1.77529 1.79463 1.83238 1.84509 Alpha virt. eigenvalues -- 1.84721 1.85950 1.89007 1.90255 1.91045 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94248 1.98307 1.98586 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08275 2.09859 Alpha virt. eigenvalues -- 2.10509 2.11488 2.13666 2.20202 2.20446 Alpha virt. eigenvalues -- 2.21755 2.24202 2.27768 2.28224 2.30755 Alpha virt. eigenvalues -- 2.32015 2.34412 2.36828 2.40390 2.45223 Alpha virt. eigenvalues -- 2.47128 2.50715 2.57243 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62884 2.63412 2.65580 2.66895 Alpha virt. eigenvalues -- 2.68101 2.71167 2.76372 2.83236 2.91144 Alpha virt. eigenvalues -- 2.95542 2.96967 2.97907 3.01624 3.18202 Alpha virt. eigenvalues -- 3.25401 3.99322 4.03192 4.08892 4.18663 Alpha virt. eigenvalues -- 4.25662 4.30665 4.35416 4.36556 4.52478 Alpha virt. eigenvalues -- 4.54461 4.63814 4.66213 4.94524 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S -0.00006 0.00003 0.90330 0.41257 0.00002 2 2S 0.00021 0.00016 0.04523 0.02021 -0.00001 3 2PX -0.00002 0.00001 0.00000 0.00000 0.00022 4 2PY 0.00005 -0.00002 0.00043 0.00029 0.00006 5 2PZ 0.00001 0.00000 0.00005 0.00002 0.00005 6 3S -0.00170 -0.00092 -0.01490 -0.00334 0.00036 7 3PX -0.00092 -0.00003 0.00170 0.00044 0.00035 8 3PY -0.00665 0.00076 0.01109 0.00115 0.00228 9 3PZ 0.00050 -0.00023 -0.00118 0.00004 -0.00032 10 4XX -0.00009 0.00002 -0.00827 -0.00391 -0.00015 11 4YY -0.00096 0.00000 -0.00723 -0.00352 -0.00004 12 4ZZ -0.00012 0.00003 -0.00824 -0.00391 -0.00004 13 4XY -0.00013 0.00000 0.00018 0.00008 -0.00003 14 4XZ 0.00005 -0.00003 0.00001 0.00009 0.00000 15 4YZ 0.00007 0.00001 -0.00011 -0.00006 0.00004 16 2 C 1S 0.00006 0.00000 0.00186 0.00087 -0.00029 17 2S 0.00032 0.00000 -0.00047 -0.00011 -0.00124 18 2PX -0.00006 0.00004 -0.00005 -0.00015 0.00001 19 2PY -0.00003 -0.00009 -0.00007 0.00014 -0.00010 20 2PZ 0.00005 0.00002 -0.00009 -0.00007 -0.00007 21 3S -0.00363 0.00183 0.01147 -0.00066 0.00880 22 3PX -0.00085 0.00007 0.00328 0.00040 -0.00178 23 3PY 0.00164 -0.00079 -0.00296 0.00080 -0.00244 24 3PZ -0.00170 0.00041 0.00401 0.00016 0.00235 25 4XX 0.00004 0.00001 -0.00028 -0.00013 -0.00007 26 4YY -0.00001 0.00004 -0.00026 -0.00012 -0.00029 27 4ZZ 0.00007 0.00003 -0.00027 -0.00013 -0.00021 28 4XY 0.00000 0.00003 -0.00019 -0.00007 0.00001 29 4XZ -0.00004 -0.00002 -0.00003 0.00000 -0.00016 30 4YZ -0.00001 -0.00002 -0.00012 -0.00003 -0.00004 31 3 C 1S 0.00000 0.00006 -0.00083 0.00188 0.00026 32 2S -0.00006 0.00032 0.00028 -0.00039 0.00117 33 2PX 0.00005 -0.00005 -0.00006 -0.00015 -0.00002 34 2PY 0.00009 0.00004 -0.00014 -0.00006 -0.00011 35 2PZ 0.00001 0.00005 0.00002 -0.00011 0.00006 36 3S 0.00239 -0.00329 -0.00910 0.00701 -0.00849 37 3PX 0.00021 -0.00083 -0.00222 0.00245 0.00173 38 3PY 0.00105 -0.00149 -0.00276 0.00134 -0.00245 39 3PZ 0.00068 -0.00162 -0.00292 0.00275 -0.00223 40 4XX 0.00001 0.00004 0.00013 -0.00028 0.00006 41 4YY 0.00004 0.00000 0.00012 -0.00026 0.00027 42 4ZZ 0.00001 0.00008 0.00011 -0.00028 0.00019 43 4XY -0.00003 0.00000 -0.00010 0.00018 0.00002 44 4XZ -0.00001 -0.00004 0.00002 -0.00002 0.00014 45 4YZ 0.00002 0.00001 -0.00007 0.00010 -0.00005 46 4 C 1S 0.00004 -0.00006 -0.41275 0.90322 -0.00002 47 2S 0.00012 0.00024 -0.02096 0.04489 0.00001 48 2PX 0.00001 -0.00002 0.00001 0.00000 -0.00021 49 2PY 0.00003 -0.00005 0.00014 -0.00050 0.00006 50 2PZ 0.00000 0.00001 -0.00002 0.00005 -0.00005 51 3S -0.00064 -0.00183 0.00908 -0.01228 -0.00033 52 3PX 0.00012 -0.00091 -0.00100 0.00145 -0.00029 53 3PY -0.00183 0.00644 0.00763 -0.00813 0.00213 54 3PZ -0.00031 0.00046 0.00092 -0.00075 0.00034 55 4XX 0.00003 -0.00009 0.00369 -0.00837 0.00014 56 4YY 0.00016 -0.00095 0.00316 -0.00740 0.00004 57 4ZZ 0.00005 -0.00011 0.00367 -0.00835 0.00004 58 4XY -0.00002 0.00013 0.00008 -0.00018 -0.00003 59 4XZ -0.00004 0.00005 0.00005 0.00008 0.00000 60 4YZ 0.00001 -0.00007 -0.00004 0.00011 0.00004 61 5 C 1S 0.00000 0.00002 -0.00086 0.00194 -0.00008 62 2S -0.00002 0.00019 0.00025 -0.00035 -0.00004 63 2PX -0.00002 0.00000 -0.00002 0.00012 0.00005 64 2PY 0.00009 0.00005 -0.00013 -0.00002 0.00002 65 2PZ -0.00002 0.00000 -0.00001 0.00020 0.00004 66 3S 0.00242 -0.00236 -0.00958 0.00652 -0.00095 67 3PX -0.00061 0.00126 0.00314 -0.00268 0.00009 68 3PY 0.00082 -0.00160 -0.00290 0.00157 -0.00063 69 3PZ -0.00055 0.00122 0.00308 -0.00279 0.00012 70 4XX 0.00003 -0.00001 0.00008 -0.00024 -0.00003 71 4YY 0.00005 -0.00008 0.00017 -0.00028 -0.00004 72 4ZZ 0.00001 -0.00001 0.00015 -0.00031 -0.00005 73 4XY 0.00001 -0.00001 0.00006 -0.00010 -0.00002 74 4XZ -0.00001 -0.00005 0.00003 -0.00002 0.00000 75 4YZ 0.00002 -0.00001 0.00010 -0.00020 0.00000 76 6 C 1S 0.00002 0.00001 0.00192 0.00091 0.00010 77 2S 0.00019 0.00001 -0.00042 -0.00010 0.00005 78 2PX 0.00001 -0.00002 0.00010 0.00007 -0.00006 79 2PY -0.00003 -0.00009 -0.00008 0.00010 0.00002 80 2PZ 0.00000 -0.00002 0.00013 0.00014 -0.00005 81 3S -0.00272 0.00201 0.01151 -0.00134 0.00092 82 3PX 0.00134 -0.00040 -0.00412 0.00003 -0.00008 83 3PY 0.00171 -0.00055 -0.00321 0.00071 -0.00067 84 3PZ 0.00129 -0.00035 -0.00415 -0.00009 -0.00012 85 4XX -0.00001 0.00002 -0.00022 -0.00013 0.00003 86 4YY -0.00009 0.00004 -0.00032 -0.00010 0.00004 87 4ZZ -0.00001 0.00001 -0.00032 -0.00014 0.00006 88 4XY 0.00001 -0.00001 0.00011 0.00004 -0.00002 89 4XZ -0.00005 -0.00001 -0.00004 0.00000 0.00000 90 4YZ 0.00002 -0.00002 0.00021 0.00008 0.00000 91 7 H 1S -0.00005 0.00000 0.00008 0.00003 -0.00025 92 2S -0.00064 0.00008 0.00110 0.00010 0.00009 93 8 H 1S 0.00001 -0.00005 -0.00004 0.00007 0.00024 94 2S 0.00018 -0.00062 -0.00076 0.00080 -0.00010 95 9 H 1S 0.00002 -0.00009 -0.00012 0.00009 -0.00002 96 2S 0.00018 -0.00079 -0.00107 0.00117 -0.00006 97 10 H 1S -0.00009 0.00001 0.00015 -0.00002 0.00002 98 2S -0.00081 0.00005 0.00157 0.00019 0.00006 99 11 O 1S -0.08059 0.98938 -0.00008 0.00000 -0.00008 100 2S -0.00191 0.02515 -0.00074 0.00086 -0.00037 101 2PX 0.00001 -0.00015 -0.00001 0.00003 0.00001 102 2PY -0.00009 0.00109 0.00003 -0.00005 -0.00004 103 2PZ -0.00001 0.00010 0.00002 -0.00001 0.00000 104 3S -0.00237 0.01676 0.00530 -0.00608 0.00240 105 3PX 0.00007 -0.00031 -0.00018 0.00019 -0.00012 106 3PY -0.00042 0.00231 0.00165 -0.00246 0.00061 107 3PZ -0.00001 0.00022 0.00008 -0.00019 0.00004 108 4XX 0.00077 -0.00838 -0.00050 0.00062 -0.00021 109 4YY 0.00069 -0.00780 -0.00012 -0.00006 -0.00020 110 4ZZ 0.00078 -0.00839 -0.00051 0.00062 -0.00025 111 4XY 0.00001 -0.00009 -0.00005 0.00008 -0.00003 112 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00001 113 4YZ 0.00000 0.00007 0.00003 -0.00008 0.00001 114 12 O 1S 0.98937 0.08065 0.00006 -0.00005 0.00009 115 2S 0.02513 0.00219 0.00112 0.00017 0.00041 116 2PX -0.00015 -0.00001 0.00003 0.00001 -0.00001 117 2PY -0.00109 -0.00009 0.00006 0.00002 -0.00004 118 2PZ 0.00010 0.00001 -0.00002 0.00000 -0.00001 119 3S 0.01693 0.00038 -0.00799 -0.00112 -0.00262 120 3PX -0.00032 0.00002 0.00026 0.00003 0.00013 121 3PY -0.00235 0.00004 0.00286 0.00078 0.00067 122 3PZ 0.00022 0.00002 -0.00018 -0.00010 -0.00005 123 4XX -0.00839 -0.00059 0.00079 0.00014 0.00023 124 4YY -0.00781 -0.00058 0.00005 -0.00013 0.00022 125 4ZZ -0.00840 -0.00059 0.00079 0.00014 0.00027 126 4XY 0.00010 0.00000 -0.00009 -0.00003 -0.00003 127 4XZ -0.00002 0.00001 -0.00005 -0.00004 0.00001 128 4YZ -0.00007 -0.00001 0.00008 0.00004 0.00001 129 13 C 1S 0.00000 0.00000 -0.00001 -0.00002 0.00071 130 2S 0.00002 0.00002 -0.00005 -0.00014 0.00002 131 2PX 0.00000 0.00000 0.00002 0.00006 0.00001 132 2PY -0.00003 0.00002 0.00008 -0.00003 0.00029 133 2PZ -0.00002 -0.00002 0.00001 0.00002 0.00000 134 3S -0.00029 -0.00034 0.00056 0.00151 0.00038 135 3PX -0.00016 -0.00018 0.00015 0.00040 0.00008 136 3PY 0.00002 -0.00001 0.00019 -0.00007 0.00296 137 3PZ -0.00008 -0.00009 0.00031 0.00084 0.00010 138 4XX 0.00000 0.00000 0.00001 0.00003 -0.00001 139 4YY 0.00001 0.00001 0.00001 0.00001 -0.00003 140 4ZZ -0.00001 -0.00001 0.00001 0.00003 -0.00002 141 4XY 0.00000 0.00000 0.00003 -0.00001 -0.00007 142 4XZ -0.00001 -0.00001 0.00001 0.00003 -0.00001 143 4YZ 0.00000 0.00000 0.00004 -0.00002 -0.00012 144 14 C 1S 0.00001 -0.00004 0.00004 -0.00001 -0.66581 145 2S 0.00005 -0.00019 -0.00005 0.00013 -0.03457 146 2PX -0.00002 -0.00002 0.00012 -0.00012 -0.00021 147 2PY -0.00001 -0.00001 0.00002 0.00008 -0.00051 148 2PZ -0.00001 -0.00001 0.00006 -0.00001 0.00017 149 3S -0.00033 0.00119 0.00125 -0.00183 0.01880 150 3PX -0.00013 0.00031 0.00021 0.00019 0.00181 151 3PY -0.00004 0.00046 0.00065 -0.00160 0.00592 152 3PZ -0.00015 0.00026 0.00055 -0.00064 0.00143 153 4XX -0.00001 -0.00003 0.00010 -0.00003 0.00576 154 4YY 0.00000 -0.00006 0.00006 -0.00006 0.00576 155 4ZZ 0.00000 -0.00006 0.00005 -0.00005 0.00566 156 4XY -0.00001 0.00001 0.00004 0.00000 0.00008 157 4XZ 0.00001 0.00000 0.00000 -0.00003 -0.00005 158 4YZ -0.00001 0.00000 0.00000 0.00003 -0.00008 159 15 C 1S -0.00001 0.00001 0.00014 -0.00014 -0.00907 160 2S -0.00004 0.00006 0.00035 -0.00031 -0.00014 161 2PX 0.00000 -0.00002 0.00007 -0.00013 -0.00010 162 2PY 0.00002 0.00002 -0.00004 0.00002 -0.00009 163 2PZ 0.00001 0.00003 -0.00007 0.00003 -0.00007 164 3S 0.00066 -0.00089 -0.00348 0.00256 -0.00955 165 3PX -0.00004 0.00010 -0.00011 0.00008 0.00111 166 3PY 0.00013 -0.00019 -0.00098 0.00030 -0.00139 167 3PZ -0.00024 0.00041 0.00143 -0.00114 0.00454 168 4XX -0.00002 0.00001 0.00017 -0.00015 0.00019 169 4YY 0.00000 -0.00002 0.00012 -0.00014 0.00025 170 4ZZ -0.00002 -0.00001 0.00008 -0.00004 0.00031 171 4XY 0.00000 0.00000 -0.00003 -0.00001 0.00006 172 4XZ 0.00000 0.00001 -0.00001 0.00002 0.00010 173 4YZ 0.00001 0.00000 0.00002 -0.00001 0.00005 174 16 C 1S 0.00001 -0.00001 -0.00020 -0.00002 0.01007 175 2S 0.00006 -0.00003 -0.00047 -0.00001 0.00015 176 2PX -0.00002 0.00000 -0.00014 -0.00005 0.00011 177 2PY -0.00002 -0.00002 -0.00005 0.00001 -0.00009 178 2PZ 0.00003 0.00001 0.00008 -0.00002 0.00008 179 3S -0.00098 0.00051 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0.004815 0.000803 16 C -0.005189 -0.002863 -0.028247 -0.001261 0.000804 0.004819 17 C -0.003654 0.104980 -0.030008 -0.000585 -0.001295 -0.001229 18 H 0.000334 -0.002932 -0.002932 0.000334 -0.000006 -0.000006 19 H -0.000029 0.003419 0.003418 -0.000029 -0.000002 -0.000002 20 H -0.000005 0.001991 -0.014854 -0.001177 0.000093 -0.000030 21 H -0.000054 -0.000308 -0.000038 0.000956 0.000541 0.000129 22 H 0.000957 -0.000039 -0.000308 -0.000054 0.000129 0.000541 23 H -0.001178 -0.014864 0.001993 -0.000005 -0.000030 0.000093 7 8 9 10 11 12 1 C -0.027288 0.002153 0.003231 -0.031800 -0.000098 0.521192 2 C 0.343351 -0.033392 -0.000725 0.007114 0.005149 -0.072883 3 C -0.033387 0.343348 0.007115 -0.000725 -0.072883 0.005149 4 C 0.002153 -0.027287 -0.031798 0.003231 0.521194 -0.000098 5 C -0.000511 0.006579 0.341332 -0.035022 -0.067775 0.005855 6 C 0.006578 -0.000512 -0.035024 0.341333 0.005855 -0.067771 7 H 0.557396 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557404 -0.000159 0.000017 0.002395 -0.000055 9 H 0.000017 -0.000159 0.561666 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561667 -0.000069 0.001997 11 O -0.000055 0.002395 0.001997 -0.000069 8.104027 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104014 13 C -0.003129 -0.003126 0.000000 0.000000 0.000126 0.000126 14 C 0.000560 -0.008515 -0.000037 0.000009 -0.003074 -0.000009 15 C 0.000592 0.000741 -0.000107 0.000056 -0.001458 0.000092 16 C 0.000742 0.000592 0.000056 -0.000107 0.000092 -0.001459 17 C -0.008525 0.000560 0.000009 -0.000037 -0.000009 -0.003075 18 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 19 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 20 H -0.000070 -0.000165 -0.000002 0.000000 0.002477 0.000000 21 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 22 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 23 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002480 13 14 15 16 17 18 1 C 0.001508 -0.000585 -0.001260 -0.005189 -0.003654 0.000334 2 C -0.026552 -0.029994 -0.028238 -0.002863 0.104980 -0.002932 3 C -0.026539 0.104952 -0.002843 -0.028247 -0.030008 -0.002932 4 C 0.001506 -0.003646 -0.005186 -0.001261 -0.000585 0.000334 5 C 0.000121 -0.001227 0.004815 0.000804 -0.001295 -0.000006 6 C 0.000121 -0.001294 0.000803 0.004819 -0.001229 -0.000006 7 H -0.003129 0.000560 0.000592 0.000742 -0.008525 0.001509 8 H -0.003126 -0.008515 0.000741 0.000592 0.000560 0.001509 9 H 0.000000 -0.000037 -0.000107 0.000056 0.000009 0.000000 10 H 0.000000 0.000009 0.000056 -0.000107 -0.000037 0.000000 11 O 0.000126 -0.003074 -0.001458 0.000092 -0.000009 0.000000 12 O 0.000126 -0.000009 0.000092 -0.001459 -0.003075 0.000000 13 C 5.117040 0.361804 -0.067749 -0.067755 0.361798 0.368122 14 C 0.361804 5.066729 0.518862 -0.052838 -0.072736 -0.034350 15 C -0.067749 0.518862 4.903726 0.528989 -0.052839 0.005413 16 C -0.067755 -0.052838 0.528989 4.903789 0.518837 0.005413 17 C 0.361798 -0.072736 -0.052839 0.518837 5.066798 -0.034351 18 H 0.368122 -0.034350 0.005413 0.005413 -0.034351 0.566586 19 H 0.344231 -0.026296 -0.002229 -0.002228 -0.026295 -0.031423 20 H -0.039365 0.366383 -0.039635 0.007082 0.004904 -0.001140 21 H 0.006374 -0.049443 0.370583 -0.046845 0.006253 -0.000115 22 H 0.006373 0.006253 -0.046842 0.370581 -0.049441 -0.000115 23 H -0.039360 0.004904 0.007082 -0.039635 0.366378 -0.001139 19 20 21 22 23 1 C -0.000029 -0.000005 -0.000054 0.000957 -0.001178 2 C 0.003419 0.001991 -0.000308 -0.000039 -0.014864 3 C 0.003418 -0.014854 -0.000038 -0.000308 0.001993 4 C -0.000029 -0.001177 0.000956 -0.000054 -0.000005 5 C -0.000002 0.000093 0.000541 0.000129 -0.000030 6 C -0.000002 -0.000030 0.000129 0.000541 0.000093 7 H 0.000053 -0.000070 0.000005 -0.000049 -0.000165 8 H 0.000053 -0.000165 -0.000049 0.000005 -0.000070 9 H 0.000000 -0.000002 0.000064 -0.000001 0.000000 10 H 0.000000 0.000000 -0.000001 0.000064 -0.000002 11 O -0.000001 0.002477 0.000040 0.000000 0.000000 12 O -0.000001 0.000000 0.000000 0.000040 0.002480 13 C 0.344231 -0.039365 0.006374 0.006373 -0.039360 14 C -0.026296 0.366383 -0.049443 0.006253 0.004904 15 C -0.002229 -0.039635 0.370583 -0.046842 0.007082 16 C -0.002228 0.007082 -0.046845 0.370581 -0.039635 17 C -0.026295 0.004904 0.006253 -0.049441 0.366378 18 H -0.031423 -0.001140 -0.000115 -0.000115 -0.001139 19 H 0.557164 0.000078 -0.000212 -0.000212 0.000077 20 H 0.000078 0.552382 -0.003435 -0.000109 -0.000131 21 H -0.000212 -0.003435 0.567625 -0.003208 -0.000109 22 H -0.000212 -0.000109 -0.003208 0.567618 -0.003435 23 H 0.000077 -0.000131 -0.000109 -0.003435 0.552385 Mulliken charges: 1 1 C 0.468711 2 C -0.225949 3 C -0.225926 4 C 0.468698 5 C -0.167170 6 C -0.167175 7 H 0.164726 8 H 0.164714 9 H 0.159388 10 H 0.159387 11 O -0.497931 12 O -0.497920 13 C -0.295674 14 C -0.146411 15 C -0.093367 16 C -0.093372 17 C -0.146436 18 H 0.159285 19 H 0.180468 20 H 0.164726 21 H 0.151247 22 H 0.151250 23 H 0.164731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.468711 2 C -0.061223 3 C -0.061212 4 C 0.468698 5 C -0.007781 6 C -0.007788 11 O -0.497931 12 O -0.497920 13 C 0.044079 14 C 0.018314 15 C 0.057879 16 C 0.057878 17 C 0.018294 APT charges: 1 1 C 0.793317 2 C -0.163408 3 C -0.163557 4 C 0.793334 5 C -0.074201 6 C -0.074248 7 H 0.013768 8 H 0.013778 9 H 0.027417 10 H 0.027416 11 O -0.689586 12 O -0.689555 13 C -0.011967 14 C 0.124193 15 C -0.101164 16 C -0.101172 17 C 0.124123 18 H 0.008604 19 H -0.005269 20 H 0.016037 21 H 0.058042 22 H 0.058050 23 H 0.016047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.793317 2 C -0.149640 3 C -0.149779 4 C 0.793334 5 C -0.046784 6 C -0.046832 11 O -0.689586 12 O -0.689555 13 C -0.008632 14 C 0.140231 15 C -0.043122 16 C -0.043122 17 C 0.140170 Electronic spatial extent (au): = 1884.5249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0306 Y= 0.0001 Z= 1.0150 Tot= 3.1960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8580 YY= -90.9029 ZZ= -68.8683 XY= 0.0022 XZ= 5.1620 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0184 YY= -14.0265 ZZ= 8.0081 XY= 0.0022 XZ= 5.1620 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1622 YYY= -0.0031 ZZZ= -0.9519 XYY= -31.0547 XXY= 0.0038 XXZ= 1.2929 XZZ= 3.5511 YZZ= 0.0003 YYZ= 10.3254 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.8662 YYYY= -1090.8014 ZZZZ= -386.0691 XXXY= 0.0071 XXXZ= 34.3983 YYYX= 0.0123 YYYZ= 0.0007 ZZZX= 7.6275 ZZZY= -0.0008 XXYY= -360.7233 XXZZ= -246.9213 YYZZ= -210.5996 XXYZ= -0.0017 YYXZ= 16.1768 ZZXY= 0.0001 N-N= 7.762964094168D+02 E-N=-2.891348243234D+03 KE= 5.702170790680D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132690 29.026013 2 O -19.132677 29.026294 3 O -10.274831 15.887741 4 O -10.274817 15.885718 5 O -10.226026 15.889394 6 O -10.226014 15.886181 7 O -10.214672 15.872835 8 O -10.213864 15.886965 9 O -10.213570 15.884225 10 O -10.209365 15.880419 11 O -10.208867 15.891829 12 O -10.207656 15.875955 13 O -10.207116 15.886299 14 O -1.031516 2.599180 15 O -1.029424 2.647071 16 O -0.889682 1.403039 17 O -0.833707 1.611698 18 O -0.769954 1.577952 19 O -0.728825 1.512716 20 O -0.727862 1.554119 21 O -0.685766 1.855270 22 O -0.623251 1.412359 23 O -0.584887 1.486047 24 O -0.579910 1.376932 25 O -0.549244 1.335761 26 O -0.537786 0.982738 27 O -0.492160 1.409424 28 O -0.482317 1.660260 29 O -0.467591 1.060907 30 O -0.467210 1.593669 31 O -0.446772 1.187507 32 O -0.417004 2.128850 33 O -0.407499 1.353656 34 O -0.406963 1.311301 35 O -0.400058 1.632985 36 O -0.395701 1.353918 37 O -0.393201 1.495890 38 O -0.390814 1.748722 39 O -0.378759 1.566592 40 O -0.372122 1.423931 41 O -0.328523 1.280555 42 O -0.286862 1.379618 43 O -0.258058 1.592684 44 O -0.253999 1.804334 45 O -0.251414 1.980253 46 O -0.241143 2.008731 47 V -0.090795 1.805105 48 V -0.037410 1.483818 49 V -0.021620 1.392545 50 V 0.040895 1.917997 51 V 0.068741 1.618394 52 V 0.080164 0.951111 53 V 0.108374 1.001848 54 V 0.120682 0.990386 55 V 0.135532 1.044264 56 V 0.135803 1.294299 57 V 0.150972 1.218453 58 V 0.151355 1.184703 59 V 0.159625 1.496366 60 V 0.173770 1.333347 61 V 0.174873 1.295522 62 V 0.196988 1.530975 63 V 0.198687 1.664897 64 V 0.206711 1.324286 65 V 0.219134 1.582696 66 V 0.252733 1.680447 67 V 0.269477 1.445165 68 V 0.295171 1.713912 69 V 0.318334 1.935676 70 V 0.335716 1.539224 71 V 0.345346 2.189915 72 V 0.361947 2.304354 73 V 0.379306 1.639543 74 V 0.430816 1.700080 75 V 0.448571 2.609993 76 V 0.484253 2.208690 77 V 0.485584 1.819349 78 V 0.503500 1.824282 79 V 0.519250 2.031960 80 V 0.528320 2.069173 81 V 0.544284 1.932945 82 V 0.547881 2.193261 83 V 0.561375 2.009016 84 V 0.566990 2.075145 85 V 0.584458 2.038035 86 V 0.602194 2.223650 87 V 0.617958 2.577719 88 V 0.624384 2.121024 89 V 0.649029 2.522644 90 V 0.656903 2.583212 91 V 0.664586 3.131440 92 V 0.675697 2.673658 93 V 0.692450 2.480242 94 V 0.724761 2.442917 95 V 0.728642 2.462261 96 V 0.745694 2.505261 97 V 0.750018 2.587562 98 V 0.768378 2.422682 99 V 0.792247 2.601213 100 V 0.804178 2.416610 101 V 0.815430 2.547686 102 V 0.821305 2.825187 103 V 0.826039 2.566996 104 V 0.826842 2.690013 105 V 0.839274 2.810806 106 V 0.842470 2.799269 107 V 0.865706 2.481212 108 V 0.872999 2.677278 109 V 0.882903 2.465176 110 V 0.893393 2.565409 111 V 0.915747 2.467300 112 V 0.923457 2.539234 113 V 0.928643 2.452372 114 V 0.949071 2.710535 115 V 0.958536 2.419650 116 V 0.968066 2.616401 117 V 0.992038 2.808120 118 V 1.015220 2.381623 119 V 1.046395 3.018600 120 V 1.057886 2.983860 121 V 1.069879 2.755648 122 V 1.092690 2.428701 123 V 1.124891 3.029839 124 V 1.147151 2.334702 125 V 1.181504 2.455708 126 V 1.209177 2.414995 127 V 1.223882 2.485976 128 V 1.233219 2.544858 129 V 1.274250 2.459930 130 V 1.283302 2.410939 131 V 1.341549 2.768500 132 V 1.357897 2.616544 133 V 1.400700 2.537982 134 V 1.407933 2.627906 135 V 1.417844 2.603403 136 V 1.421195 2.621867 137 V 1.437161 2.689833 138 V 1.453589 2.654229 139 V 1.486332 2.714489 140 V 1.522506 2.877058 141 V 1.539895 2.719028 142 V 1.545160 2.743151 143 V 1.629060 2.869638 144 V 1.640404 2.861991 145 V 1.652416 2.945732 146 V 1.701779 3.250575 147 V 1.771289 2.839871 148 V 1.775290 3.043568 149 V 1.794627 3.108353 150 V 1.832376 2.922183 151 V 1.845094 3.083799 152 V 1.847208 3.289744 153 V 1.859499 3.252231 154 V 1.890073 3.198277 155 V 1.902550 3.164884 156 V 1.910452 3.312430 157 V 1.919811 3.029836 158 V 1.925170 3.385599 159 V 1.942480 3.435243 160 V 1.983072 3.607376 161 V 1.985856 3.369939 162 V 2.024509 3.655244 163 V 2.042214 3.471568 164 V 2.052207 3.533118 165 V 2.082749 3.426935 166 V 2.098587 3.496925 167 V 2.105087 3.475044 168 V 2.114878 3.611833 169 V 2.136663 3.522626 170 V 2.202022 3.776104 171 V 2.204462 3.613802 172 V 2.217552 3.544478 173 V 2.242020 3.550171 174 V 2.277680 3.603554 175 V 2.282241 3.648806 176 V 2.307552 3.794292 177 V 2.320148 3.783191 178 V 2.344124 3.634182 179 V 2.368275 3.753907 180 V 2.403902 3.736092 181 V 2.452229 4.004621 182 V 2.471281 3.860377 183 V 2.507153 4.166222 184 V 2.572429 4.088841 185 V 2.579770 4.024815 186 V 2.597400 3.867422 187 V 2.628703 4.144853 188 V 2.628840 4.574837 189 V 2.634118 4.187953 190 V 2.655804 4.452765 191 V 2.668954 4.212055 192 V 2.681015 4.189134 193 V 2.711667 4.496312 194 V 2.763715 4.538863 195 V 2.832358 4.520312 196 V 2.911440 4.763419 197 V 2.955423 4.473354 198 V 2.969665 4.701120 199 V 2.979066 4.940052 200 V 3.016237 5.041213 201 V 3.182022 4.869534 202 V 3.254015 5.166856 203 V 3.993219 10.222287 204 V 4.031920 10.096414 205 V 4.088917 10.510181 206 V 4.186633 10.275304 207 V 4.256621 10.344882 208 V 4.306648 10.413361 209 V 4.354156 10.443063 210 V 4.365561 10.632160 211 V 4.524777 10.466155 212 V 4.544614 10.816439 213 V 4.638141 10.713760 214 V 4.662127 11.232324 215 V 4.945237 11.803446 Total kinetic energy from orbitals= 5.702170790680D+02 Exact polarizability: 119.751 -0.004 136.314 3.582 0.001 96.772 Approx polarizability: 188.510 -0.018 294.698 -10.919 0.006 172.801 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 --- -439.7475 -0.0002 0.0004 0.0006 3.3089 5.0557 Low frequencies --- 8.6305 83.5637 101.0942 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7473817 13.4212978 18.0009381 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 -- -439.7475 83.5631 101.0936 Red. masses -- 9.7704 4.8332 7.7687 Frc consts -- 1.1132 0.0199 0.0468 IR Inten -- 2.9442 0.6126 11.6676 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 0.04 0.05 -0.08 0.01 -0.03 -0.03 2 6 0.36 -0.10 -0.26 0.00 0.03 0.00 -0.04 0.00 0.01 3 6 0.36 0.10 -0.26 0.00 0.03 0.00 -0.04 0.00 0.01 4 6 0.05 0.02 -0.02 -0.04 0.05 0.08 0.01 0.03 -0.03 5 6 0.00 0.00 0.02 -0.02 0.08 0.04 -0.25 0.00 0.20 6 6 0.00 0.00 0.02 0.02 0.08 -0.04 -0.25 0.00 0.20 7 1 -0.10 0.05 0.03 -0.06 0.02 0.02 -0.03 -0.01 0.00 8 1 -0.10 -0.05 0.03 0.06 0.02 -0.02 -0.03 0.01 0.00 9 1 -0.04 -0.01 0.06 -0.04 0.10 0.07 -0.37 0.00 0.31 10 1 -0.04 0.01 0.06 0.04 0.10 -0.07 -0.37 0.00 0.31 11 8 -0.02 0.00 0.01 -0.10 0.03 0.18 0.26 0.08 -0.26 12 8 -0.02 0.00 0.01 0.10 0.03 -0.18 0.26 -0.08 -0.26 13 6 -0.01 0.00 0.04 0.00 0.10 0.00 -0.02 0.00 0.06 14 6 -0.35 -0.05 0.24 -0.03 -0.02 -0.18 -0.02 0.00 0.05 15 6 -0.02 -0.07 -0.02 -0.02 -0.22 -0.10 0.00 0.00 0.05 16 6 -0.02 0.07 -0.02 0.02 -0.22 0.10 0.00 0.00 0.05 17 6 -0.35 0.05 0.24 0.03 -0.02 0.18 -0.02 0.00 0.05 18 1 0.18 0.00 0.05 0.00 0.27 0.00 -0.04 0.00 0.06 19 1 -0.08 0.00 -0.21 0.00 0.08 0.00 -0.02 0.00 0.07 20 1 -0.13 -0.04 0.08 -0.07 0.02 -0.33 -0.04 0.00 0.06 21 1 0.11 -0.03 -0.04 -0.04 -0.36 -0.20 0.00 0.00 0.05 22 1 0.11 0.03 -0.04 0.04 -0.36 0.20 0.00 0.00 0.05 23 1 -0.13 0.04 0.08 0.07 0.02 0.33 -0.04 0.00 0.06 4 5 6 A A A Frequencies -- 126.9670 132.8009 185.4269 Red. masses -- 4.5344 5.3481 6.5370 Frc consts -- 0.0431 0.0556 0.1324 IR Inten -- 0.8163 0.2009 5.4279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.08 -0.01 0.02 0.05 0.09 0.06 2 6 -0.03 -0.09 0.01 -0.04 0.00 0.14 -0.11 0.13 0.12 3 6 0.03 -0.09 -0.01 -0.04 0.00 0.14 0.11 0.13 -0.12 4 6 0.06 -0.03 0.00 0.08 0.01 0.02 -0.05 0.09 -0.06 5 6 0.02 0.02 0.00 0.21 0.00 -0.08 -0.02 0.05 -0.04 6 6 -0.02 0.02 0.00 0.21 0.00 -0.08 0.02 0.05 0.04 7 1 -0.01 -0.11 -0.02 -0.05 -0.01 0.14 -0.02 0.17 0.10 8 1 0.01 -0.11 0.02 -0.05 0.01 0.14 0.02 0.17 -0.10 9 1 0.04 0.05 0.01 0.31 0.00 -0.18 -0.04 0.00 -0.06 10 1 -0.04 0.05 -0.01 0.31 0.00 -0.18 0.04 0.00 0.06 11 8 0.19 -0.01 -0.01 0.14 0.03 -0.07 -0.17 0.06 0.02 12 8 -0.19 -0.01 0.01 0.14 -0.03 -0.07 0.17 0.06 -0.02 13 6 0.00 0.17 0.00 -0.06 0.00 -0.06 0.00 -0.19 0.00 14 6 -0.25 0.04 0.02 -0.13 0.00 0.01 -0.22 -0.17 0.18 15 6 -0.14 -0.03 0.00 -0.26 0.00 0.04 -0.08 -0.06 0.08 16 6 0.14 -0.03 0.00 -0.26 0.00 0.04 0.08 -0.06 -0.08 17 6 0.25 0.04 -0.02 -0.13 0.00 0.01 0.22 -0.17 -0.18 18 1 0.00 0.13 0.00 0.05 0.00 -0.05 0.00 -0.38 0.00 19 1 0.00 0.40 0.00 -0.09 0.00 -0.16 0.00 0.10 0.00 20 1 -0.41 0.07 -0.02 -0.12 0.00 0.00 -0.14 -0.19 0.20 21 1 -0.26 -0.10 0.00 -0.35 0.00 0.08 -0.14 0.00 0.16 22 1 0.25 -0.10 0.00 -0.35 0.00 0.08 0.14 0.00 -0.16 23 1 0.41 0.07 0.02 -0.13 0.00 0.00 0.13 -0.19 -0.20 7 8 9 A A A Frequencies -- 273.0541 284.5248 403.1519 Red. masses -- 4.3692 3.6736 7.0990 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4767 1.8331 16.3331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.08 0.00 -0.02 0.05 -0.01 -0.05 0.11 2 6 -0.03 -0.01 0.00 -0.05 0.00 0.06 0.04 -0.04 0.17 3 6 0.03 -0.01 0.00 -0.05 0.00 0.06 0.04 0.04 0.17 4 6 0.13 -0.01 -0.08 0.00 0.02 0.05 -0.01 0.05 0.11 5 6 0.25 0.01 -0.21 0.05 0.00 0.03 0.12 -0.02 0.16 6 6 -0.25 0.01 0.21 0.05 0.00 0.03 0.12 0.02 0.16 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.06 0.01 0.20 8 1 0.01 -0.01 0.01 0.00 0.00 0.03 0.06 -0.01 0.20 9 1 0.45 0.03 -0.38 0.10 -0.01 -0.03 0.18 -0.02 0.10 10 1 -0.45 0.03 0.38 0.10 0.01 -0.03 0.18 0.02 0.10 11 8 -0.07 -0.05 0.08 0.08 0.03 0.05 -0.23 0.06 -0.26 12 8 0.07 -0.05 -0.08 0.08 -0.03 0.05 -0.23 -0.06 -0.26 13 6 0.00 0.04 0.00 -0.24 0.00 0.04 0.10 0.00 -0.10 14 6 0.00 0.03 -0.01 -0.14 0.00 -0.06 -0.04 -0.01 0.01 15 6 0.01 0.02 -0.01 0.15 0.00 -0.14 0.09 -0.01 -0.05 16 6 -0.01 0.02 0.01 0.15 0.00 -0.14 0.09 0.01 -0.05 17 6 0.00 0.03 0.01 -0.14 0.00 -0.06 -0.04 0.01 0.01 18 1 0.00 0.06 0.00 -0.41 0.00 0.03 0.33 0.00 -0.09 19 1 0.00 0.03 0.00 -0.20 0.00 0.22 0.03 0.00 -0.36 20 1 0.00 0.03 -0.02 -0.18 0.00 -0.04 0.00 0.00 -0.02 21 1 0.03 0.01 -0.03 0.39 0.00 -0.24 0.22 -0.01 -0.10 22 1 -0.03 0.01 0.03 0.39 0.00 -0.24 0.22 0.01 -0.10 23 1 0.00 0.03 0.02 -0.18 0.00 -0.04 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 436.0943 455.7255 472.8054 Red. masses -- 5.2222 9.5929 2.3254 Frc consts -- 0.5851 1.1738 0.3063 IR Inten -- 2.5270 1.3765 7.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.09 -0.07 -0.34 0.00 0.06 -0.03 -0.01 2 6 -0.22 0.05 0.24 -0.12 -0.04 -0.18 0.08 -0.01 -0.05 3 6 0.22 0.05 -0.24 -0.12 0.04 -0.18 0.08 0.01 -0.05 4 6 0.05 -0.05 -0.09 -0.07 0.34 0.00 0.06 0.03 -0.01 5 6 -0.09 -0.07 0.03 0.08 0.04 0.04 0.05 0.00 0.06 6 6 0.09 -0.07 -0.03 0.08 -0.04 0.04 0.05 0.00 0.06 7 1 -0.19 0.19 0.32 -0.04 0.18 -0.07 0.15 0.01 -0.07 8 1 0.19 0.19 -0.32 -0.04 -0.18 -0.07 0.15 -0.01 -0.07 9 1 -0.18 -0.13 0.06 0.11 -0.19 -0.20 -0.02 -0.02 0.12 10 1 0.18 -0.13 -0.06 0.11 0.19 -0.20 -0.02 0.02 0.12 11 8 0.08 -0.07 0.12 0.00 0.38 0.10 -0.06 0.02 -0.04 12 8 -0.08 -0.07 -0.12 0.00 -0.38 0.10 -0.06 -0.02 -0.04 13 6 0.00 0.06 0.00 0.10 0.00 -0.03 -0.15 0.00 0.13 14 6 0.01 0.06 -0.01 0.05 0.00 0.02 0.07 0.01 -0.05 15 6 0.11 0.05 -0.05 -0.01 0.00 0.02 -0.08 0.00 0.00 16 6 -0.11 0.05 0.05 -0.01 0.00 0.02 -0.08 0.00 0.00 17 6 -0.01 0.06 0.01 0.05 0.00 0.02 0.07 -0.01 -0.05 18 1 0.00 0.07 0.00 0.18 0.00 -0.02 -0.58 0.00 0.11 19 1 0.00 0.05 0.00 0.07 0.00 -0.11 -0.02 0.00 0.60 20 1 0.09 0.05 -0.04 0.06 0.00 0.01 0.08 0.00 -0.06 21 1 0.25 0.05 -0.10 -0.07 0.00 0.05 -0.18 0.01 0.05 22 1 -0.25 0.05 0.10 -0.07 0.00 0.05 -0.18 -0.01 0.05 23 1 -0.09 0.05 0.04 0.06 0.00 0.01 0.08 0.00 -0.06 13 14 15 A A A Frequencies -- 477.8547 569.7974 585.8078 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6878 0.5780 0.4555 IR Inten -- 0.5522 1.1611 0.3699 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.16 -0.04 0.00 0.01 0.16 -0.04 -0.14 2 6 0.22 -0.06 0.08 -0.04 0.06 0.02 -0.05 0.00 0.04 3 6 -0.22 -0.06 -0.08 0.04 0.06 -0.02 -0.05 0.00 0.04 4 6 -0.15 0.02 -0.16 0.04 0.00 -0.01 0.16 0.04 -0.14 5 6 -0.11 0.05 -0.18 0.00 -0.05 0.02 0.03 0.00 0.01 6 6 0.11 0.05 0.18 0.00 -0.05 -0.02 0.03 0.00 0.01 7 1 0.32 0.12 0.15 -0.09 0.11 0.07 -0.19 0.02 0.11 8 1 -0.32 0.12 -0.15 0.09 0.11 -0.07 -0.19 -0.02 0.11 9 1 -0.19 -0.19 -0.32 -0.01 -0.06 0.02 -0.45 -0.03 0.42 10 1 0.19 -0.19 0.32 0.01 -0.06 -0.02 -0.45 0.03 0.42 11 8 0.09 0.03 0.11 0.02 -0.01 0.04 -0.04 0.00 0.04 12 8 -0.09 0.03 -0.11 -0.02 -0.01 -0.04 -0.04 0.00 0.04 13 6 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.02 14 6 0.03 -0.01 0.00 0.13 0.02 -0.05 -0.02 0.00 0.01 15 6 -0.02 0.00 0.02 -0.23 0.01 0.07 0.01 0.00 0.00 16 6 0.02 0.00 -0.02 0.23 0.01 -0.07 0.01 0.00 0.00 17 6 -0.03 -0.01 0.00 -0.13 0.02 0.05 -0.02 0.00 0.01 18 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.08 0.00 -0.02 19 1 0.00 -0.05 0.00 0.00 -0.27 0.00 -0.04 0.00 -0.12 20 1 -0.02 -0.02 0.03 0.11 0.02 -0.05 -0.04 0.00 0.02 21 1 -0.05 0.01 0.04 -0.54 0.00 0.19 0.06 0.00 -0.02 22 1 0.05 0.01 -0.04 0.54 0.00 -0.19 0.06 0.00 -0.02 23 1 0.02 -0.02 -0.03 -0.11 0.02 0.05 -0.04 0.00 0.02 16 17 18 A A A Frequencies -- 630.0187 761.8270 776.1361 Red. masses -- 5.8631 3.7686 3.6843 Frc consts -- 1.3711 1.2887 1.3076 IR Inten -- 0.6643 5.9568 0.2082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.07 -0.01 -0.05 0.01 -0.04 -0.12 0.05 2 6 -0.05 -0.24 0.14 0.10 -0.06 0.16 0.07 0.18 -0.06 3 6 0.05 -0.24 -0.14 0.10 0.06 0.16 -0.07 0.18 0.06 4 6 0.03 -0.04 -0.07 -0.01 0.05 0.01 0.04 -0.12 -0.05 5 6 -0.07 0.29 0.01 -0.11 0.02 -0.14 -0.01 0.13 0.04 6 6 0.07 0.29 -0.01 -0.11 -0.02 -0.14 0.01 0.13 -0.04 7 1 -0.11 -0.21 0.18 -0.20 -0.08 0.28 0.31 0.33 -0.06 8 1 0.11 -0.21 -0.18 -0.20 0.08 0.28 -0.31 0.34 0.06 9 1 -0.09 0.38 0.11 -0.16 0.07 -0.06 0.01 0.30 0.16 10 1 0.09 0.38 -0.11 -0.16 -0.07 -0.06 -0.01 0.30 -0.16 11 8 -0.12 -0.06 -0.10 0.00 0.07 0.01 0.03 -0.16 0.00 12 8 0.12 -0.06 0.10 0.00 -0.07 0.01 -0.03 -0.16 0.00 13 6 0.00 0.01 0.00 0.16 0.00 0.11 0.00 0.02 0.00 14 6 0.07 0.02 -0.03 0.00 -0.12 -0.01 -0.02 0.02 0.04 15 6 -0.05 0.03 0.00 -0.03 -0.03 -0.11 0.01 -0.05 0.05 16 6 0.05 0.03 0.00 -0.03 0.03 -0.11 -0.01 -0.05 -0.05 17 6 -0.07 0.02 0.03 0.00 0.12 -0.01 0.02 0.02 -0.04 18 1 0.00 0.10 0.00 -0.22 0.00 0.10 0.00 -0.09 0.00 19 1 0.00 -0.14 0.00 0.24 0.00 0.46 0.00 0.12 0.00 20 1 -0.02 0.02 0.01 0.09 -0.09 -0.17 0.17 0.03 -0.12 21 1 -0.13 0.02 0.03 -0.04 0.08 -0.03 0.06 -0.03 0.04 22 1 0.13 0.02 -0.03 -0.04 -0.08 -0.03 -0.06 -0.03 -0.04 23 1 0.02 0.02 -0.01 0.09 0.09 -0.17 -0.17 0.03 0.12 19 20 21 A A A Frequencies -- 777.4006 792.6443 808.2539 Red. masses -- 1.9717 6.5835 1.5894 Frc consts -- 0.7021 2.4370 0.6117 IR Inten -- 14.3685 0.6108 25.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.32 -0.10 -0.26 0.00 -0.03 0.02 2 6 -0.07 0.02 -0.05 -0.10 0.05 0.11 0.05 0.00 0.05 3 6 -0.07 -0.02 -0.05 0.10 0.05 -0.11 0.05 0.00 0.05 4 6 0.00 -0.03 0.00 -0.32 -0.10 0.26 0.00 0.03 0.02 5 6 0.05 -0.01 0.06 0.11 0.07 -0.12 -0.03 0.01 -0.08 6 6 0.05 0.01 0.06 -0.11 0.07 0.12 -0.03 -0.01 -0.08 7 1 -0.07 0.05 -0.03 -0.12 0.06 0.13 0.38 -0.08 -0.14 8 1 -0.07 -0.05 -0.03 0.12 0.06 -0.13 0.38 0.09 -0.14 9 1 0.03 -0.04 0.07 0.26 0.13 -0.21 -0.17 0.04 0.07 10 1 0.03 0.04 0.07 -0.26 0.13 0.21 -0.17 -0.04 0.07 11 8 0.00 -0.03 0.00 0.08 -0.04 -0.06 -0.01 0.04 0.00 12 8 0.00 0.03 0.00 -0.08 -0.04 0.06 -0.01 -0.04 0.00 13 6 0.15 0.00 0.07 0.00 -0.02 0.00 -0.04 0.00 -0.04 14 6 -0.03 -0.08 -0.01 0.00 0.01 -0.01 -0.02 0.05 -0.01 15 6 0.04 0.00 -0.07 -0.03 0.02 -0.01 0.07 0.02 0.02 16 6 0.04 0.00 -0.07 0.03 0.02 0.01 0.07 -0.02 0.03 17 6 -0.03 0.08 -0.01 0.00 0.01 0.01 -0.02 -0.06 0.00 18 1 -0.06 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 -0.04 19 1 0.19 0.00 0.24 0.00 -0.02 0.00 -0.05 0.00 -0.05 20 1 -0.45 -0.04 0.10 0.27 0.00 -0.11 -0.31 0.06 0.17 21 1 -0.40 0.03 0.13 0.01 0.01 -0.03 -0.36 -0.08 0.12 22 1 -0.40 -0.03 0.13 -0.01 0.01 0.03 -0.35 0.08 0.12 23 1 -0.45 0.04 0.10 -0.27 0.00 0.11 -0.29 -0.06 0.15 22 23 24 A A A Frequencies -- 808.5805 849.3825 855.7021 Red. masses -- 2.8359 1.4358 1.5633 Frc consts -- 1.0924 0.6103 0.6744 IR Inten -- 1.5366 7.2240 1.9776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.05 0.01 0.04 0.02 -0.01 -0.02 2 6 -0.03 -0.06 0.01 -0.02 0.01 -0.01 0.02 0.02 0.03 3 6 0.04 -0.06 0.00 -0.02 -0.01 -0.01 -0.02 0.02 -0.03 4 6 0.00 0.03 0.00 -0.05 -0.01 0.04 -0.02 -0.01 0.02 5 6 -0.01 -0.02 -0.02 0.06 0.00 -0.04 0.03 0.00 0.01 6 6 0.01 -0.02 0.01 0.06 0.00 -0.04 -0.03 0.00 -0.01 7 1 0.01 -0.14 -0.06 0.37 -0.07 -0.24 -0.09 0.09 0.12 8 1 0.02 -0.13 0.05 0.37 0.07 -0.24 0.09 0.09 -0.12 9 1 -0.04 -0.07 -0.04 -0.28 -0.01 0.26 0.05 0.04 0.02 10 1 0.02 -0.08 0.05 -0.28 0.01 0.26 -0.05 0.04 -0.02 11 8 -0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.12 0.00 0.04 0.00 0.06 0.00 0.08 0.00 14 6 0.03 0.10 0.11 -0.01 -0.07 0.00 0.07 0.01 0.03 15 6 0.01 -0.14 0.17 -0.05 0.00 0.00 0.08 -0.06 0.06 16 6 0.00 -0.14 -0.17 -0.05 0.00 0.00 -0.08 -0.06 -0.06 17 6 -0.03 0.09 -0.11 -0.01 0.07 0.00 -0.07 0.01 -0.03 18 1 0.00 -0.13 0.00 0.14 0.00 0.07 0.00 0.08 0.00 19 1 0.00 0.18 0.00 0.00 0.00 -0.06 0.00 -0.13 0.00 20 1 0.39 0.15 -0.32 -0.02 -0.05 -0.05 -0.57 0.05 0.21 21 1 0.19 -0.04 0.17 0.32 0.11 -0.05 -0.13 0.00 0.20 22 1 -0.22 -0.03 -0.17 0.32 -0.11 -0.05 0.13 0.00 -0.20 23 1 -0.42 0.14 0.33 -0.02 0.05 -0.05 0.57 0.05 -0.21 25 26 27 A A A Frequencies -- 885.0141 917.3061 931.1936 Red. masses -- 1.6850 1.7410 2.0609 Frc consts -- 0.7776 0.8631 1.0529 IR Inten -- 50.6593 3.7058 3.0091 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 0.00 0.02 0.03 0.01 0.00 -0.01 0.13 -0.03 0.08 3 6 0.00 -0.02 0.03 0.01 0.00 -0.01 -0.13 -0.03 -0.08 4 6 0.09 0.02 -0.08 0.00 0.00 0.01 0.01 0.00 0.00 5 6 -0.08 0.00 0.04 0.00 0.00 -0.01 0.09 -0.03 0.09 6 6 -0.08 0.00 0.04 0.00 0.00 -0.01 -0.09 -0.03 -0.09 7 1 0.32 -0.09 -0.18 -0.05 0.04 0.04 -0.20 0.22 0.38 8 1 0.32 0.09 -0.18 -0.05 -0.04 0.04 0.20 0.22 -0.38 9 1 0.32 0.02 -0.31 -0.02 0.00 0.01 0.16 0.12 0.15 10 1 0.32 -0.02 -0.31 -0.02 0.00 0.01 -0.16 0.12 -0.15 11 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.01 12 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 13 6 0.02 0.00 0.05 0.14 0.00 -0.02 0.00 0.02 0.00 14 6 -0.01 -0.05 -0.01 -0.03 0.13 -0.03 -0.01 -0.04 -0.01 15 6 -0.03 0.01 0.01 -0.04 0.00 0.05 -0.05 0.01 0.03 16 6 -0.03 -0.01 0.01 -0.04 0.00 0.05 0.05 0.01 -0.03 17 6 -0.01 0.05 -0.01 -0.03 -0.13 -0.03 0.01 -0.04 0.01 18 1 0.14 0.00 0.06 -0.26 0.00 -0.03 0.00 0.07 0.00 19 1 -0.02 0.00 -0.09 0.24 0.00 0.38 0.00 0.28 0.00 20 1 -0.23 -0.03 0.04 -0.35 0.20 -0.06 0.13 -0.06 -0.04 21 1 0.21 0.10 -0.01 0.32 -0.12 -0.19 0.29 0.11 -0.03 22 1 0.21 -0.10 -0.01 0.32 0.12 -0.19 -0.29 0.11 0.03 23 1 -0.23 0.03 0.04 -0.35 -0.20 -0.06 -0.13 -0.06 0.04 28 29 30 A A A Frequencies -- 968.8380 980.3987 984.5587 Red. masses -- 1.3749 1.8589 1.6863 Frc consts -- 0.7604 1.0527 0.9631 IR Inten -- 13.2065 6.0793 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 2 6 0.03 -0.02 0.03 0.03 -0.01 0.04 -0.01 -0.01 0.01 3 6 -0.03 -0.02 -0.03 -0.03 -0.01 -0.04 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 5 6 0.03 -0.01 0.03 0.03 -0.01 0.04 0.00 0.00 0.01 6 6 -0.03 -0.01 -0.03 -0.03 -0.01 -0.04 0.00 0.00 0.01 7 1 0.08 0.02 0.03 0.06 0.04 0.06 0.04 -0.05 -0.05 8 1 -0.08 0.02 -0.03 -0.06 0.04 -0.06 0.04 0.05 -0.05 9 1 0.05 0.03 0.05 0.07 0.05 0.06 0.01 -0.01 -0.01 10 1 -0.05 0.03 -0.05 -0.07 0.05 -0.06 0.01 0.01 -0.01 11 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 -0.15 0.00 0.03 0.00 0.19 14 6 -0.03 0.00 0.02 -0.03 0.14 0.01 -0.04 0.09 -0.03 15 6 0.10 0.01 -0.03 -0.01 -0.02 -0.02 0.02 -0.03 -0.02 16 6 -0.10 0.01 0.03 0.01 -0.02 0.02 0.02 0.03 -0.02 17 6 0.03 0.00 -0.02 0.03 0.14 -0.01 -0.04 -0.09 -0.03 18 1 0.00 0.00 0.00 0.00 -0.67 0.00 0.44 0.00 0.22 19 1 0.00 0.14 0.00 0.00 -0.41 0.00 -0.08 0.00 -0.22 20 1 0.28 -0.02 -0.09 -0.14 0.19 -0.08 0.10 0.18 -0.46 21 1 -0.58 -0.05 0.19 -0.02 -0.20 -0.16 -0.20 -0.15 -0.03 22 1 0.58 -0.05 -0.19 0.02 -0.20 0.16 -0.20 0.15 -0.03 23 1 -0.28 -0.02 0.09 0.14 0.19 0.08 0.10 -0.18 -0.46 31 32 33 A A A Frequencies -- 1005.1497 1017.9043 1029.6370 Red. masses -- 1.4828 1.2998 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0628 1.0565 0.9183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 0.02 0.01 0.01 -0.01 0.00 0.00 2 6 -0.04 -0.02 0.02 -0.02 -0.01 0.07 0.00 0.00 -0.01 3 6 -0.04 0.02 0.02 0.02 -0.01 -0.07 0.00 0.00 0.01 4 6 -0.01 0.00 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.00 5 6 0.01 -0.01 0.03 0.03 -0.02 0.06 -0.09 0.01 0.06 6 6 0.01 0.01 0.03 -0.03 -0.02 -0.06 0.09 0.01 -0.06 7 1 0.20 -0.25 -0.23 0.58 -0.09 -0.23 -0.11 0.02 0.04 8 1 0.21 0.25 -0.23 -0.58 -0.09 0.23 0.11 0.02 -0.04 9 1 0.02 -0.09 -0.04 0.18 0.06 -0.01 0.49 0.00 -0.48 10 1 0.02 0.09 -0.04 -0.18 0.06 0.01 -0.49 0.00 0.48 11 8 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 12 8 0.00 0.01 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 0.07 0.00 -0.09 0.00 0.03 0.00 0.00 -0.01 0.00 14 6 -0.07 0.00 0.04 0.02 -0.01 0.01 0.00 0.00 0.00 15 6 0.03 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.33 0.00 -0.11 0.00 0.23 0.00 0.00 -0.04 0.00 19 1 0.17 0.00 0.31 0.00 -0.12 0.00 0.00 0.03 0.00 20 1 0.38 -0.02 -0.16 -0.02 -0.03 0.09 0.00 0.01 -0.02 21 1 -0.10 -0.10 0.00 0.09 -0.01 -0.05 -0.02 0.00 0.01 22 1 -0.10 0.10 0.00 -0.10 -0.01 0.05 0.02 0.00 -0.01 23 1 0.38 0.02 -0.16 0.02 -0.03 -0.09 0.00 0.01 0.02 34 35 36 A A A Frequencies -- 1082.3377 1099.0122 1109.1390 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0566 0.8504 0.8621 IR Inten -- 22.9892 0.4692 19.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 2 6 -0.04 0.06 -0.03 0.00 0.00 0.00 0.03 -0.01 0.01 3 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 0.03 0.01 0.01 4 6 0.07 0.01 0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 5 6 -0.04 0.03 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 6 6 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 7 1 0.17 0.44 0.11 -0.06 0.01 0.03 -0.10 -0.05 0.03 8 1 0.17 -0.44 0.11 0.06 0.01 -0.03 -0.10 0.05 0.03 9 1 0.11 0.35 0.10 -0.01 -0.01 -0.01 -0.05 -0.15 -0.05 10 1 0.11 -0.35 0.10 0.01 0.00 0.01 -0.05 0.15 -0.05 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.00 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.03 14 6 -0.05 -0.03 0.00 0.04 0.04 0.05 -0.02 -0.01 -0.03 15 6 0.02 -0.01 0.03 -0.02 -0.03 -0.03 0.03 0.03 0.05 16 6 0.02 0.01 0.03 0.02 -0.03 0.03 0.03 -0.03 0.05 17 6 -0.05 0.03 0.00 -0.04 0.04 -0.05 -0.02 0.01 -0.03 18 1 -0.10 0.00 -0.04 0.00 0.00 0.00 -0.05 0.00 -0.04 19 1 0.05 0.00 0.09 0.00 0.37 0.00 -0.01 0.00 -0.01 20 1 0.12 0.00 -0.23 0.15 -0.08 0.49 -0.12 0.08 -0.34 21 1 -0.02 0.04 0.09 -0.05 -0.31 -0.24 0.06 0.44 0.35 22 1 -0.02 -0.04 0.09 0.05 -0.31 0.24 0.06 -0.44 0.35 23 1 0.12 0.00 -0.24 -0.15 -0.08 -0.49 -0.11 -0.08 -0.34 37 38 39 A A A Frequencies -- 1129.6579 1145.7161 1164.9995 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0023 1.6970 13.9265 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 0.01 2 6 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.05 -0.02 3 6 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.01 0.05 -0.02 4 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 0.09 0.04 -0.03 -0.13 0.04 0.07 -0.18 -0.36 -0.14 8 1 0.09 -0.04 -0.03 0.13 0.04 -0.07 -0.18 0.36 -0.14 9 1 0.04 0.10 0.04 0.01 0.01 0.01 0.18 0.47 0.21 10 1 0.04 -0.10 0.04 -0.01 0.01 -0.01 0.18 -0.47 0.21 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.05 0.00 0.05 0.00 0.04 0.00 -0.01 0.00 -0.01 14 6 -0.02 0.13 0.06 -0.05 0.01 0.05 0.01 0.00 -0.01 15 6 -0.03 0.14 -0.12 0.01 0.00 0.00 0.00 -0.01 0.01 16 6 -0.03 -0.14 -0.12 -0.01 0.00 0.00 0.00 0.01 0.01 17 6 -0.02 -0.13 0.06 0.05 0.01 -0.05 0.01 0.00 -0.01 18 1 0.07 0.00 0.06 0.00 0.47 0.00 0.00 0.00 -0.01 19 1 0.07 0.00 0.10 0.00 -0.78 0.00 -0.02 0.00 -0.04 20 1 0.27 0.05 0.29 0.17 -0.03 0.09 -0.07 0.02 -0.04 21 1 -0.01 0.48 0.11 0.01 -0.11 -0.08 0.02 0.05 0.05 22 1 -0.01 -0.48 0.11 -0.01 -0.11 0.08 0.02 -0.05 0.05 23 1 0.27 -0.05 0.29 -0.17 -0.03 -0.09 -0.07 -0.02 -0.04 40 41 42 A A A Frequencies -- 1246.1200 1297.9187 1322.9769 Red. masses -- 1.9885 1.6908 1.5900 Frc consts -- 1.8192 1.6781 1.6397 IR Inten -- 0.0076 3.0838 1.5235 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.29 -0.37 -0.17 0.02 0.03 0.01 -0.01 0.02 0.02 8 1 0.29 -0.37 0.17 -0.02 0.03 -0.01 0.00 0.03 -0.02 9 1 0.18 0.35 0.21 -0.01 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.18 0.35 -0.21 0.01 -0.02 0.01 0.00 0.00 0.00 11 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.06 0.00 14 6 0.01 -0.01 -0.01 0.01 -0.06 0.00 0.06 -0.08 0.10 15 6 0.00 0.00 -0.01 -0.02 -0.01 -0.06 0.00 0.07 -0.01 16 6 0.00 0.00 0.01 0.02 -0.01 0.06 0.00 0.07 0.01 17 6 -0.01 -0.01 0.01 -0.01 -0.06 0.00 -0.06 -0.08 -0.10 18 1 0.00 -0.07 0.00 0.00 -0.82 0.00 0.00 -0.04 0.00 19 1 0.00 0.05 0.00 0.00 -0.37 0.00 0.00 0.03 0.00 20 1 -0.01 -0.01 0.01 0.11 -0.11 0.12 -0.18 0.09 -0.44 21 1 -0.01 0.02 0.01 0.01 0.15 0.05 -0.07 -0.37 -0.32 22 1 0.01 0.02 -0.01 -0.01 0.15 -0.05 0.07 -0.37 0.32 23 1 0.01 -0.01 -0.01 -0.11 -0.11 -0.12 0.18 0.09 0.44 43 44 45 A A A Frequencies -- 1323.1226 1391.4257 1392.5215 Red. masses -- 2.8087 1.5610 3.2581 Frc consts -- 2.8971 1.7806 3.7224 IR Inten -- 159.1887 0.9479 22.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.19 0.01 -0.01 0.01 0.01 0.00 0.00 2 6 -0.06 -0.02 -0.06 -0.07 -0.07 -0.07 -0.05 -0.10 0.00 3 6 -0.06 0.02 -0.06 0.07 -0.07 0.07 -0.05 0.10 0.00 4 6 0.17 0.01 0.19 -0.01 -0.01 -0.01 0.01 0.00 0.00 5 6 -0.05 -0.01 -0.06 -0.04 -0.05 -0.06 0.00 -0.01 0.00 6 6 -0.05 0.01 -0.06 0.04 -0.05 0.06 0.00 0.01 0.00 7 1 -0.21 -0.34 -0.20 0.17 0.47 0.15 0.24 0.16 0.05 8 1 -0.21 0.34 -0.20 -0.17 0.47 -0.15 0.24 -0.16 0.05 9 1 -0.19 -0.36 -0.23 0.14 0.40 0.16 0.00 -0.02 -0.01 10 1 -0.19 0.36 -0.23 -0.14 0.40 -0.16 0.00 0.02 -0.01 11 8 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.02 0.00 12 8 -0.02 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.03 0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.11 -0.12 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.12 -0.12 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 -0.03 0.19 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.11 19 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.07 20 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.32 0.25 -0.35 21 1 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.11 0.03 22 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.11 0.03 23 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.32 -0.25 -0.35 46 47 48 A A A Frequencies -- 1409.7113 1464.4791 1497.1353 Red. masses -- 2.3984 3.1478 1.5011 Frc consts -- 2.8082 3.9777 1.9823 IR Inten -- 0.7327 13.2078 4.7008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.09 -0.02 0.01 -0.01 0.00 0.01 0.00 2 6 0.08 0.06 0.10 0.05 0.24 0.01 0.01 0.09 0.01 3 6 -0.08 0.06 -0.10 0.05 -0.24 0.01 0.01 -0.09 0.01 4 6 0.09 0.00 0.09 -0.02 -0.01 -0.01 0.00 -0.01 0.00 5 6 -0.10 -0.07 -0.11 0.01 0.03 0.00 0.00 0.01 0.00 6 6 0.10 -0.07 0.11 0.01 -0.03 0.00 0.00 -0.01 0.00 7 1 -0.06 -0.37 -0.10 -0.20 -0.19 -0.16 -0.08 -0.08 -0.07 8 1 0.06 -0.37 0.10 -0.20 0.19 -0.16 -0.08 0.08 -0.07 9 1 0.12 0.50 0.16 0.00 0.02 0.00 0.00 0.00 0.00 10 1 -0.12 0.50 -0.16 0.00 -0.02 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.02 0.00 12 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.06 0.00 -0.05 14 6 -0.01 0.00 0.01 0.04 -0.03 0.13 -0.01 0.02 0.00 15 6 0.00 0.00 0.00 -0.01 0.12 -0.04 0.00 -0.10 -0.02 16 6 0.00 0.00 0.00 -0.01 -0.12 -0.04 0.00 0.10 -0.02 17 6 0.01 0.00 -0.01 0.04 0.03 0.13 -0.01 -0.02 0.00 18 1 0.00 -0.01 0.00 -0.20 0.00 -0.05 0.66 0.00 0.01 19 1 0.00 -0.05 0.00 -0.06 0.00 -0.14 0.15 0.00 0.64 20 1 0.02 0.00 -0.01 -0.12 0.12 -0.38 0.03 -0.01 0.09 21 1 0.00 -0.01 -0.01 -0.08 -0.15 -0.25 0.04 0.08 0.12 22 1 0.00 -0.01 0.01 -0.08 0.15 -0.25 0.04 -0.08 0.12 23 1 -0.02 0.00 0.01 -0.12 -0.12 -0.38 0.03 0.01 0.09 49 50 51 A A A Frequencies -- 1509.0862 1509.6004 1670.3004 Red. masses -- 3.2082 2.0387 7.8221 Frc consts -- 4.3047 2.7374 12.8577 IR Inten -- 15.2185 0.6990 22.8155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 2 6 0.01 0.00 0.00 -0.01 -0.10 -0.01 0.00 -0.03 0.00 3 6 -0.01 0.00 0.00 -0.01 0.10 -0.01 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.09 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.53 0.05 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.53 0.05 7 1 -0.04 0.00 0.02 0.04 0.06 0.07 0.03 0.02 0.02 8 1 0.04 0.00 -0.02 0.04 -0.06 0.07 0.03 -0.02 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.12 -0.33 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.12 -0.33 11 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.12 -0.02 12 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.12 -0.02 13 6 0.00 -0.04 0.00 -0.06 0.00 -0.05 0.00 0.00 0.00 14 6 0.06 0.04 0.18 0.00 -0.06 0.01 0.00 0.00 0.00 15 6 -0.06 -0.09 -0.22 0.01 0.17 0.03 0.00 0.00 0.00 16 6 0.06 -0.09 0.22 0.01 -0.17 0.03 0.00 0.00 0.00 17 6 -0.06 0.04 -0.18 0.00 0.05 0.01 0.00 0.00 0.00 18 1 0.01 0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.08 0.00 0.10 0.00 0.52 -0.01 0.00 -0.01 20 1 -0.09 0.17 -0.16 -0.06 -0.01 -0.19 -0.01 0.00 0.00 21 1 0.03 0.50 0.17 -0.05 -0.17 -0.22 0.00 0.00 0.00 22 1 -0.03 0.50 -0.17 -0.05 0.16 -0.22 0.00 0.00 0.00 23 1 0.09 0.17 0.16 -0.07 0.00 -0.19 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1748.6192 1750.6677 3018.9121 Red. masses -- 10.7581 9.9709 1.0716 Frc consts -- 19.3810 18.0050 5.7544 IR Inten -- 397.1901 82.1390 15.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.52 -0.04 0.07 0.50 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.06 -0.01 -0.02 -0.08 -0.01 0.00 0.00 0.00 3 6 0.01 -0.06 0.01 -0.02 0.08 -0.01 0.00 0.00 0.00 4 6 -0.07 0.53 0.04 0.07 -0.49 -0.04 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 0.16 0.02 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.01 -0.16 0.02 0.00 0.00 0.00 7 1 0.09 0.18 0.08 0.11 0.18 0.08 0.00 0.00 0.00 8 1 -0.10 0.19 -0.08 0.10 -0.18 0.07 0.00 0.00 0.00 9 1 0.08 0.18 0.10 -0.11 -0.19 -0.16 0.00 0.00 0.00 10 1 -0.08 0.18 -0.10 -0.11 0.19 -0.16 0.00 0.00 0.00 11 8 0.04 -0.34 -0.03 -0.04 0.30 0.03 0.00 0.00 0.00 12 8 -0.04 -0.33 0.03 -0.04 -0.30 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.01 14 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.16 19 1 0.00 0.02 0.00 0.00 0.00 -0.02 0.95 0.00 -0.26 20 1 -0.04 0.00 0.01 0.03 -0.01 0.00 0.00 -0.01 -0.01 21 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 0.03 0.00 -0.01 0.03 0.01 0.00 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3140.6612 3189.0992 3189.9349 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1123 3.7770 2.1506 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 0.03 -0.05 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.02 0.03 0.05 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.04 6 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.03 0.04 7 1 -0.01 0.02 -0.03 0.24 -0.34 0.55 -0.05 0.07 -0.11 8 1 -0.01 -0.02 -0.03 -0.24 -0.34 -0.55 0.05 0.07 0.11 9 1 0.00 0.00 0.00 0.08 -0.07 0.08 0.40 -0.37 0.43 10 1 0.00 0.00 0.00 -0.08 -0.07 -0.08 -0.40 -0.37 -0.43 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.01 0.00 58 59 60 A A A Frequencies -- 3202.8869 3208.8207 3220.9489 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6045 6.6604 6.6419 IR Inten -- 7.0850 8.2224 0.0188 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 -0.02 0.03 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.00 0.00 0.00 7 1 0.23 -0.34 0.54 -0.06 0.08 -0.13 -0.01 0.01 -0.02 8 1 0.23 0.34 0.55 -0.06 -0.08 -0.13 0.01 0.01 0.02 9 1 0.09 -0.09 0.10 0.39 -0.36 0.43 0.00 0.00 0.00 10 1 0.09 0.09 0.10 0.39 0.36 0.43 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 18 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.06 0.39 0.10 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 0.44 22 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 -0.33 -0.44 23 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.06 0.39 -0.10 61 62 63 A A A Frequencies -- 3228.7864 3237.0348 3247.0014 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7574 6.6437 3.2288 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 8 1 0.01 0.02 0.03 -0.01 -0.01 -0.02 0.00 0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 -0.03 -0.01 15 6 -0.01 0.02 -0.02 -0.01 0.02 -0.03 0.02 -0.03 0.04 16 6 -0.01 -0.02 -0.02 0.01 0.02 0.03 0.02 0.03 0.04 17 6 -0.01 0.05 -0.01 -0.01 0.05 -0.01 0.00 0.03 -0.01 18 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.09 0.58 0.14 -0.09 -0.55 -0.14 0.05 0.35 0.09 21 1 0.11 -0.21 0.27 0.12 -0.23 0.31 -0.18 0.35 -0.46 22 1 0.11 0.21 0.27 -0.12 -0.23 -0.31 -0.18 -0.35 -0.46 23 1 0.09 -0.58 0.14 0.08 -0.55 0.14 0.05 -0.34 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.292341824.696862709.89434 X 0.99941 0.00006 0.03447 Y -0.00006 1.00000 0.00000 Z -0.03447 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04747 0.03196 Rotational constants (GHZ): 1.04484 0.98906 0.66598 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67561 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.45 182.68 191.07 266.79 (Kelvin) 392.86 409.37 580.04 627.44 655.69 680.26 687.53 819.81 842.85 906.46 1096.10 1116.69 1118.50 1140.44 1162.90 1163.37 1222.07 1231.16 1273.34 1319.80 1339.78 1393.94 1410.57 1416.56 1446.18 1464.54 1481.42 1557.24 1581.23 1595.80 1625.32 1648.43 1676.17 1792.89 1867.41 1903.47 1903.68 2001.95 2003.53 2028.26 2107.06 2154.04 2171.24 2171.98 2403.19 2515.87 2518.82 4343.54 4518.71 4588.40 4589.60 4608.23 4616.77 4634.22 4645.50 4657.37 4671.71 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336831 Sum of electronic and thermal Free Energies= -575.383854 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.792 27.075 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.991 Vibration 4 0.613 1.921 2.905 Vibration 5 0.632 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147869D-66 -66.830123 -153.882045 Total V=0 0.312305D+17 16.494579 37.980172 Vib (Bot) 0.156582D-80 -80.805258 -186.060982 Vib (Bot) 1 0.246314D+01 0.391489 0.901436 Vib (Bot) 2 0.202965D+01 0.307420 0.707861 Vib (Bot) 3 0.160686D+01 0.205979 0.474284 Vib (Bot) 4 0.153403D+01 0.185834 0.427900 Vib (Bot) 5 0.108112D+01 0.033876 0.078002 Vib (Bot) 6 0.706671D+00 -0.150783 -0.347190 Vib (Bot) 7 0.674106D+00 -0.171272 -0.394367 Vib (Bot) 8 0.441085D+00 -0.355478 -0.818518 Vib (Bot) 9 0.397637D+00 -0.400513 -0.922216 Vib (Bot) 10 0.374541D+00 -0.426500 -0.982053 Vib (Bot) 11 0.355908D+00 -0.448663 -1.033084 Vib (Bot) 12 0.350638D+00 -0.455141 -1.048001 Vib (Bot) 13 0.270160D+00 -0.568380 -1.308743 Vib (Bot) 14 0.258609D+00 -0.587357 -1.352440 Vib (V=0) 0.330708D+03 2.519444 5.801235 Vib (V=0) 1 0.301337D+01 0.479053 1.103060 Vib (V=0) 2 0.259033D+01 0.413354 0.951784 Vib (V=0) 3 0.218286D+01 0.339025 0.780635 Vib (V=0) 4 0.211346D+01 0.324994 0.748327 Vib (V=0) 5 0.169115D+01 0.228181 0.525407 Vib (V=0) 6 0.136567D+01 0.135346 0.311645 Vib (V=0) 7 0.133930D+01 0.126877 0.292145 Vib (V=0) 8 0.116675D+01 0.066978 0.154222 Vib (V=0) 9 0.113884D+01 0.056462 0.130009 Vib (V=0) 10 0.112472D+01 0.051046 0.117538 Vib (V=0) 11 0.111373D+01 0.046782 0.107719 Vib (V=0) 12 0.111069D+01 0.045594 0.104985 Vib (V=0) 13 0.106832D+01 0.028701 0.066086 Vib (V=0) 14 0.106292D+01 0.026500 0.061019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104617D+07 6.019601 13.860643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001577 0.000002924 -0.000005408 2 6 0.000001973 0.000001978 0.000007448 3 6 0.000006811 -0.000004995 0.000005399 4 6 -0.000004882 0.000001040 0.000001556 5 6 0.000000007 -0.000000810 0.000000806 6 6 0.000000182 0.000001080 0.000001688 7 1 -0.000002697 0.000000114 0.000001180 8 1 -0.000001427 0.000000276 -0.000001018 9 1 0.000000871 0.000000027 0.000001669 10 1 0.000000854 0.000000179 0.000001768 11 8 0.000000303 -0.000001498 0.000001006 12 8 -0.000000158 0.000000525 0.000001165 13 6 0.000005841 -0.000000932 -0.000000030 14 6 -0.000006555 0.000000091 -0.000009049 15 6 -0.000001959 0.000003476 0.000001139 16 6 0.000003061 -0.000006042 -0.000008321 17 6 -0.000005805 0.000000483 0.000002473 18 1 -0.000001471 0.000000861 -0.000001298 19 1 -0.000000785 -0.000000721 -0.000001258 20 1 0.000002092 0.000000850 -0.000000232 21 1 0.000001018 0.000000069 -0.000000255 22 1 0.000001289 0.000000030 -0.000000440 23 1 0.000003011 0.000000996 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009049 RMS 0.000002994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007074 RMS 0.000001237 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01245 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03067 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07529 0.07940 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13572 Eigenvalues --- 0.15564 0.15939 0.17624 0.20708 0.21718 Eigenvalues --- 0.22922 0.25021 0.25724 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32533 0.33878 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36214 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43234 Eigenvalues --- 0.55728 0.81312 0.81377 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D53 1 -0.57025 -0.57019 -0.14773 0.14771 0.14537 D62 D5 D32 R4 D68 1 -0.14536 0.11657 -0.11653 0.10919 -0.10847 Angle between quadratic step and forces= 73.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79744 0.00000 0.00000 -0.00003 -0.00003 2.79741 R2 2.81285 0.00000 0.00000 0.00001 0.00001 2.81285 R3 2.31922 0.00000 0.00000 0.00000 0.00000 2.31923 R4 2.66467 0.00000 0.00000 -0.00004 -0.00004 2.66464 R5 2.05260 0.00000 0.00000 -0.00001 -0.00001 2.05259 R6 4.16588 0.00000 0.00000 0.00040 0.00040 4.16628 R7 2.79737 0.00000 0.00000 0.00003 0.00003 2.79741 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 4.16645 -0.00001 0.00000 -0.00016 -0.00016 4.16628 R10 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R11 2.31923 0.00000 0.00000 -0.00001 -0.00001 2.31923 R12 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R15 2.85755 0.00000 0.00000 0.00001 0.00001 2.85756 R16 2.85757 0.00000 0.00000 -0.00001 -0.00001 2.85756 R17 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R18 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R19 2.65625 0.00000 0.00000 0.00000 0.00000 2.65625 R20 2.04974 0.00000 0.00000 0.00000 0.00000 2.04975 R21 2.64419 0.00000 0.00000 0.00003 0.00003 2.64422 R22 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R23 2.65630 -0.00001 0.00000 -0.00005 -0.00005 2.65625 R24 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R25 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 A1 2.03344 0.00000 0.00000 0.00001 0.00001 2.03344 A2 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A3 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A4 2.10665 0.00000 0.00000 0.00001 0.00001 2.10666 A5 1.99034 0.00000 0.00000 0.00000 0.00000 1.99034 A6 1.73591 0.00000 0.00000 0.00005 0.00005 1.73596 A7 2.09241 0.00000 0.00000 0.00003 0.00003 2.09244 A8 1.77612 0.00000 0.00000 -0.00007 -0.00007 1.77606 A9 1.59933 0.00000 0.00000 -0.00006 -0.00006 1.59927 A10 2.10668 0.00000 0.00000 -0.00001 -0.00001 2.10666 A11 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A12 1.77599 0.00000 0.00000 0.00007 0.00007 1.77606 A13 1.99036 0.00000 0.00000 -0.00002 -0.00002 1.99034 A14 1.73594 0.00000 0.00000 0.00002 0.00002 1.73596 A15 1.59928 0.00000 0.00000 -0.00001 -0.00001 1.59927 A16 2.03344 0.00000 0.00000 0.00000 0.00000 2.03344 A17 2.14289 0.00000 0.00000 -0.00001 -0.00001 2.14287 A18 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A19 2.12901 0.00000 0.00000 -0.00002 -0.00002 2.12899 A20 2.01867 0.00000 0.00000 0.00001 0.00001 2.01868 A21 2.13416 0.00000 0.00000 0.00001 0.00001 2.13417 A22 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A23 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A24 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A25 1.73715 0.00000 0.00000 0.00001 0.00001 1.73716 A26 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A27 1.89061 0.00000 0.00000 0.00000 0.00000 1.89060 A28 2.02699 0.00000 0.00000 0.00001 0.00001 2.02699 A29 1.89061 0.00000 0.00000 -0.00001 -0.00001 1.89060 A30 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A31 1.55565 0.00000 0.00000 0.00007 0.00007 1.55572 A32 1.77560 0.00000 0.00000 -0.00001 -0.00001 1.77560 A33 1.77787 0.00000 0.00000 0.00002 0.00002 1.77789 A34 1.85842 0.00000 0.00000 0.00000 0.00000 1.85842 A35 2.15975 0.00000 0.00000 -0.00002 -0.00002 2.15973 A36 2.16625 0.00000 0.00000 -0.00001 -0.00001 2.16624 A37 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A38 2.18469 0.00000 0.00000 0.00000 0.00000 2.18470 A39 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A40 1.90025 0.00000 0.00000 0.00001 0.00001 1.90026 A41 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A42 2.18469 0.00000 0.00000 0.00000 0.00000 2.18470 A43 1.55579 0.00000 0.00000 -0.00007 -0.00007 1.55572 A44 1.77568 0.00000 0.00000 -0.00009 -0.00009 1.77560 A45 1.77784 0.00000 0.00000 0.00005 0.00005 1.77789 A46 1.85840 0.00000 0.00000 0.00002 0.00002 1.85842 A47 2.15974 0.00000 0.00000 -0.00001 -0.00001 2.15973 A48 2.16621 0.00000 0.00000 0.00003 0.00003 2.16624 D1 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D2 -2.86527 0.00000 0.00000 -0.00009 -0.00009 -2.86535 D3 1.74093 0.00000 0.00000 -0.00004 -0.00004 1.74089 D4 2.95819 0.00000 0.00000 -0.00001 -0.00001 2.95818 D5 0.26900 0.00000 0.00000 -0.00010 -0.00010 0.26890 D6 -1.40798 0.00000 0.00000 -0.00005 -0.00005 -1.40804 D7 0.17849 0.00000 0.00000 0.00003 0.00003 0.17851 D8 -3.01764 0.00000 0.00000 0.00002 0.00002 -3.01762 D9 -2.95594 0.00000 0.00000 0.00004 0.00004 -2.95590 D10 0.13111 0.00000 0.00000 0.00004 0.00004 0.13115 D11 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D12 -2.66322 0.00000 0.00000 0.00004 0.00004 -2.66317 D13 1.89540 0.00000 0.00000 0.00002 0.00002 1.89542 D14 2.66314 0.00000 0.00000 0.00004 0.00004 2.66317 D15 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D16 -1.72471 0.00000 0.00000 0.00011 0.00011 -1.72460 D17 -1.89535 0.00000 0.00000 -0.00007 -0.00007 -1.89542 D18 1.72457 0.00000 0.00000 0.00003 0.00003 1.72460 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.85066 0.00000 0.00000 -0.00001 -0.00001 -2.85067 D21 -0.98916 0.00000 0.00000 0.00000 0.00000 -0.98916 D22 1.26188 0.00000 0.00000 0.00001 0.00001 1.26190 D23 -0.68133 0.00000 0.00000 0.00000 0.00000 -0.68133 D24 1.18017 0.00000 0.00000 0.00000 0.00000 1.18017 D25 -2.85198 0.00000 0.00000 0.00002 0.00002 -2.85196 D26 1.43061 0.00000 0.00000 0.00000 0.00000 1.43061 D27 -2.99107 0.00000 0.00000 0.00000 0.00000 -2.99107 D28 -0.74003 0.00000 0.00000 0.00002 0.00002 -0.74001 D29 0.17601 0.00000 0.00000 0.00007 0.00007 0.17608 D30 -2.95823 0.00000 0.00000 0.00005 0.00005 -2.95818 D31 2.86537 0.00000 0.00000 -0.00001 -0.00001 2.86535 D32 -0.26887 0.00000 0.00000 -0.00004 -0.00004 -0.26890 D33 -1.74087 0.00000 0.00000 -0.00002 -0.00002 -1.74089 D34 1.40808 0.00000 0.00000 -0.00004 -0.00004 1.40804 D35 0.68135 0.00000 0.00000 -0.00001 -0.00001 0.68134 D36 -1.18014 0.00000 0.00000 -0.00002 -0.00002 -1.18017 D37 2.85197 0.00000 0.00000 -0.00001 -0.00001 2.85196 D38 2.85066 0.00000 0.00000 0.00000 0.00000 2.85067 D39 0.98917 0.00000 0.00000 0.00000 0.00000 0.98916 D40 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D41 -1.43060 0.00000 0.00000 -0.00002 -0.00002 -1.43061 D42 2.99109 0.00000 0.00000 -0.00002 -0.00002 2.99107 D43 0.74003 0.00000 0.00000 -0.00001 -0.00001 0.74001 D44 -0.17848 0.00000 0.00000 -0.00004 -0.00004 -0.17851 D45 3.01766 0.00000 0.00000 -0.00004 -0.00004 3.01762 D46 2.95592 0.00000 0.00000 -0.00002 -0.00002 2.95590 D47 -0.13113 0.00000 0.00000 -0.00002 -0.00002 -0.13115 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 -3.08344 0.00000 0.00000 -0.00001 -0.00001 -3.08344 D50 3.08345 0.00000 0.00000 0.00000 0.00000 3.08344 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -1.26838 0.00000 0.00000 -0.00005 -0.00005 -1.26844 D53 0.51157 0.00000 0.00000 -0.00004 -0.00004 0.51153 D54 -3.07863 0.00000 0.00000 -0.00012 -0.00012 -3.07874 D55 0.92112 0.00000 0.00000 -0.00004 -0.00004 0.92108 D56 2.70107 0.00000 0.00000 -0.00003 -0.00003 2.70105 D57 -0.88912 0.00000 0.00000 -0.00011 -0.00011 -0.88923 D58 3.04182 0.00000 0.00000 -0.00005 -0.00005 3.04178 D59 -1.46141 0.00000 0.00000 -0.00003 -0.00003 -1.46144 D60 1.23158 0.00000 0.00000 -0.00011 -0.00011 1.23147 D61 1.26849 0.00000 0.00000 -0.00006 -0.00006 1.26844 D62 -0.51159 0.00000 0.00000 0.00005 0.00005 -0.51153 D63 3.07879 0.00000 0.00000 -0.00004 -0.00004 3.07875 D64 -0.92102 0.00000 0.00000 -0.00006 -0.00006 -0.92108 D65 -2.70110 0.00000 0.00000 0.00005 0.00005 -2.70105 D66 0.88927 0.00000 0.00000 -0.00004 -0.00004 0.88923 D67 -3.04172 0.00000 0.00000 -0.00006 -0.00006 -3.04178 D68 1.46139 0.00000 0.00000 0.00005 0.00005 1.46144 D69 -1.23142 0.00000 0.00000 -0.00004 -0.00004 -1.23147 D70 1.27542 0.00000 0.00000 0.00007 0.00007 1.27550 D71 -1.73693 0.00000 0.00000 0.00007 0.00007 -1.73686 D72 -0.34071 0.00000 0.00000 0.00001 0.00001 -0.34071 D73 2.93012 0.00000 0.00000 0.00001 0.00001 2.93013 D74 -3.03159 0.00000 0.00000 0.00008 0.00008 -3.03150 D75 0.23924 0.00000 0.00000 0.00009 0.00009 0.23933 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 -3.01184 0.00000 0.00000 0.00001 0.00001 -3.01184 D78 3.01180 0.00000 0.00000 0.00004 0.00004 3.01184 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -1.27553 0.00000 0.00000 0.00004 0.00004 -1.27550 D81 0.34077 0.00000 0.00000 -0.00006 -0.00006 0.34071 D82 3.03148 0.00000 0.00000 0.00003 0.00003 3.03150 D83 1.73679 0.00000 0.00000 0.00006 0.00006 1.73686 D84 -2.93009 0.00000 0.00000 -0.00003 -0.00003 -2.93013 D85 -0.23938 0.00000 0.00000 0.00005 0.00005 -0.23933 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.441855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4803 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2273 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0862 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2045 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4803 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0862 -DE/DX = 0.0 ! ! R9 R(3,14) 2.2048 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R11 R(4,11) 1.2273 -DE/DX = 0.0 ! ! R12 R(5,6) 1.345 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(13,14) 1.5121 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5122 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0914 -DE/DX = 0.0 ! ! R18 R(13,19) 1.1026 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4056 -DE/DX = 0.0 ! ! R20 R(14,20) 1.0847 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3992 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0844 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4057 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0844 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5074 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7773 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.714 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7024 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.0381 -DE/DX = 0.0 ! ! A6 A(1,2,17) 99.4606 -DE/DX = 0.0 ! ! A7 A(3,2,7) 119.8863 -DE/DX = 0.0 ! ! A8 A(3,2,17) 101.7643 -DE/DX = 0.0 ! ! A9 A(7,2,17) 91.6347 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7037 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.8881 -DE/DX = 0.0 ! ! A12 A(2,3,14) 101.7567 -DE/DX = 0.0 ! ! A13 A(4,3,8) 114.0393 -DE/DX = 0.0 ! ! A14 A(4,3,14) 99.4618 -DE/DX = 0.0 ! ! A15 A(8,3,14) 91.6321 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.5074 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.7785 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.7127 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.983 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.6614 -DE/DX = 0.0 ! ! A21 A(6,5,9) 122.2785 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9823 -DE/DX = 0.0 ! ! A23 A(1,6,10) 115.6617 -DE/DX = 0.0 ! ! A24 A(5,6,10) 122.279 -DE/DX = 0.0 ! ! A25 A(14,13,17) 99.5314 -DE/DX = 0.0 ! ! A26 A(14,13,18) 116.1386 -DE/DX = 0.0 ! ! A27 A(14,13,19) 108.3238 -DE/DX = 0.0 ! ! A28 A(17,13,18) 116.1378 -DE/DX = 0.0 ! ! A29 A(17,13,19) 108.3242 -DE/DX = 0.0 ! ! A30 A(18,13,19) 107.8707 -DE/DX = 0.0 ! ! A31 A(3,14,13) 89.1324 -DE/DX = 0.0 ! ! A32 A(3,14,15) 101.7347 -DE/DX = 0.0 ! ! A33 A(3,14,20) 101.8645 -DE/DX = 0.0 ! ! A34 A(13,14,15) 106.4798 -DE/DX = 0.0 ! ! A35 A(13,14,20) 123.7445 -DE/DX = 0.0 ! ! A36 A(15,14,20) 124.1171 -DE/DX = 0.0 ! ! A37 A(14,15,16) 108.877 -DE/DX = 0.0 ! ! A38 A(14,15,21) 125.1736 -DE/DX = 0.0 ! ! A39 A(16,15,21) 125.4942 -DE/DX = 0.0 ! ! A40 A(15,16,17) 108.8763 -DE/DX = 0.0 ! ! A41 A(15,16,22) 125.4946 -DE/DX = 0.0 ! ! A42 A(17,16,22) 125.1737 -DE/DX = 0.0 ! ! A43 A(2,17,13) 89.1402 -DE/DX = 0.0 ! ! A44 A(2,17,16) 101.7392 -DE/DX = 0.0 ! ! A45 A(2,17,23) 101.8626 -DE/DX = 0.0 ! ! A46 A(13,17,16) 106.4784 -DE/DX = 0.0 ! ! A47 A(13,17,23) 123.744 -DE/DX = 0.0 ! ! A48 A(16,17,23) 124.1147 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.0888 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -164.1676 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 99.7481 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 169.4916 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 15.4127 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -80.6715 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 10.2266 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.8981 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -169.363 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 7.5123 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.003 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -152.591 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 108.5982 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 152.5864 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) -0.0075 -DE/DX = 0.0 ! ! D16 D(7,2,3,14) -98.8184 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -108.5955 -DE/DX = 0.0 ! ! D18 D(17,2,3,8) 98.8106 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -0.0003 -DE/DX = 0.0 ! ! D20 D(1,2,17,13) -163.3307 -DE/DX = 0.0 ! ! D21 D(1,2,17,16) -56.6746 -DE/DX = 0.0 ! ! D22 D(1,2,17,23) 72.3005 -DE/DX = 0.0 ! ! D23 D(3,2,17,13) -39.0375 -DE/DX = 0.0 ! ! D24 D(3,2,17,16) 67.6186 -DE/DX = 0.0 ! ! D25 D(3,2,17,23) -163.4063 -DE/DX = 0.0 ! ! D26 D(7,2,17,13) 81.9681 -DE/DX = 0.0 ! ! D27 D(7,2,17,16) -171.3758 -DE/DX = 0.0 ! ! D28 D(7,2,17,23) -42.4006 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 10.0845 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -169.494 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 164.1735 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) -15.405 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) -99.7444 -DE/DX = 0.0 ! ! D34 D(14,3,4,11) 80.6772 -DE/DX = 0.0 ! ! D35 D(2,3,14,13) 39.0384 -DE/DX = 0.0 ! ! D36 D(2,3,14,15) -67.6173 -DE/DX = 0.0 ! ! D37 D(2,3,14,20) 163.406 -DE/DX = 0.0 ! ! D38 D(4,3,14,13) 163.3309 -DE/DX = 0.0 ! ! D39 D(4,3,14,15) 56.6752 -DE/DX = 0.0 ! ! D40 D(4,3,14,20) -72.3015 -DE/DX = 0.0 ! ! D41 D(8,3,14,13) -81.9672 -DE/DX = 0.0 ! ! D42 D(8,3,14,15) 171.3771 -DE/DX = 0.0 ! ! D43 D(8,3,14,20) 42.4004 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -10.2259 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 172.8993 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) 169.3619 -DE/DX = 0.0 ! ! D47 D(11,4,5,9) -7.513 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 0.0004 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -176.668 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 176.6684 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D52 D(17,13,14,3) -72.673 -DE/DX = 0.0 ! ! D53 D(17,13,14,15) 29.3109 -DE/DX = 0.0 ! ! D54 D(17,13,14,20) -176.3924 -DE/DX = 0.0 ! ! D55 D(18,13,14,3) 52.7763 -DE/DX = 0.0 ! ! D56 D(18,13,14,15) 154.7602 -DE/DX = 0.0 ! ! D57 D(18,13,14,20) -50.9431 -DE/DX = 0.0 ! ! D58 D(19,13,14,3) 174.2835 -DE/DX = 0.0 ! ! D59 D(19,13,14,15) -83.7326 -DE/DX = 0.0 ! ! D60 D(19,13,14,20) 70.5641 -DE/DX = 0.0 ! ! D61 D(14,13,17,2) 72.6792 -DE/DX = 0.0 ! ! D62 D(14,13,17,16) -29.3117 -DE/DX = 0.0 ! ! D63 D(14,13,17,23) 176.4015 -DE/DX = 0.0 ! ! D64 D(18,13,17,2) -52.7707 -DE/DX = 0.0 ! ! D65 D(18,13,17,16) -154.7616 -DE/DX = 0.0 ! ! D66 D(18,13,17,23) 50.9516 -DE/DX = 0.0 ! ! D67 D(19,13,17,2) -174.2776 -DE/DX = 0.0 ! ! D68 D(19,13,17,16) 83.7314 -DE/DX = 0.0 ! ! D69 D(19,13,17,23) -70.5554 -DE/DX = 0.0 ! ! D70 D(3,14,15,16) 73.0763 -DE/DX = 0.0 ! ! D71 D(3,14,15,21) -99.5189 -DE/DX = 0.0 ! ! D72 D(13,14,15,16) -19.5214 -DE/DX = 0.0 ! ! D73 D(13,14,15,21) 167.8834 -DE/DX = 0.0 ! ! D74 D(20,14,15,16) -173.6971 -DE/DX = 0.0 ! ! D75 D(20,14,15,21) 13.7077 -DE/DX = 0.0 ! ! D76 D(14,15,16,17) -0.0021 -DE/DX = 0.0 ! ! D77 D(14,15,16,22) -172.566 -DE/DX = 0.0 ! ! D78 D(21,15,16,17) 172.5635 -DE/DX = 0.0 ! ! D79 D(21,15,16,22) -0.0004 -DE/DX = 0.0 ! ! D80 D(15,16,17,2) -73.0826 -DE/DX = 0.0 ! ! D81 D(15,16,17,13) 19.5244 -DE/DX = 0.0 ! ! D82 D(15,16,17,23) 173.6908 -DE/DX = 0.0 ! ! D83 D(22,16,17,2) 99.5109 -DE/DX = 0.0 ! ! D84 D(22,16,17,13) -167.882 -DE/DX = 0.0 ! ! 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is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 15 minutes 40.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 21:59:20 2016.