Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044650/Gau-26134.inp" -scrdir="/home/scan-user-1/run/10044650/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26135. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1444028.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -0.99071 0.20124 0. C -0.99033 1.61268 -0.00046 C -0.70126 2.2729 -1.18054 C 0.27819 1.68488 -2.17503 C 0.27852 0.12722 -2.17391 C -0.70165 -0.45987 -1.17958 H -1.43409 -0.33801 0.83329 H -1.43336 2.15268 0.83252 H -0.83993 3.35186 -1.22945 H 0.07753 2.07707 -3.18113 H 0.07918 -0.26648 -3.17967 H -0.84072 -1.5388 -1.22787 H 1.28352 -0.23342 -1.91483 H 1.28332 2.04634 -1.91764 C -2.56022 1.59821 -2.35678 C -2.56018 0.21481 -2.35688 C -4.39197 0.90636 -1.25949 H -2.25516 2.25278 -3.1617 H -2.25483 -0.43971 -3.16173 H -5.29902 0.90656 -1.88976 H -4.6604 0.90627 -0.19938 O -3.60147 2.05047 -1.54976 O -3.60178 -0.23761 -1.55029 Add virtual bond connecting atoms C15 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.35D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.42D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3012 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3394 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.3405 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4206 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4204 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.54 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7628 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1325 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.542 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7615 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1292 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6745 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.9996 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.317 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9467 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.1839 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.4797 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8241 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1627 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0619 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9637 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1848 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3219 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8263 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9629 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1837 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1673 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0536 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.325 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6626 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0025 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3208 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9501 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1951 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4778 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 101.6177 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 101.5669 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.0519 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.5732 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 102.2728 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.246 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.9518 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.4622 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.0482 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.5829 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.2667 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.2519 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.9495 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4581 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.5848 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8901 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.887 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.556 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.5695 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.2914 calculate D2E/DX2 analytically ! ! A51 A(10,18,15) 104.0049 calculate D2E/DX2 analytically ! ! A52 A(11,19,16) 104.0335 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8346 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8406 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0164 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7654 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7446 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0043 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2905 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1592 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.0272 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0026 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4524 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6797 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2855 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1505 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.0194 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0195 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4554 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -99.6757 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.4989 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1129 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.3156 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2274 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6134 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9581 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -69.5627 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.0513 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 169.6228 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.1233 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 174.1486 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 57.3566 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.5528 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -64.1753 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 179.0327 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -178.254 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 53.0179 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) -63.7741 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0574 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.2397 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1047 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1176 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0646 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.7203 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2293 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.5885 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0672 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -35.4711 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 90.205 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -151.7703 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -31.5837 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.156 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 69.4871 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -156.2018 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.5379 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -55.1311 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 89.2252 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -67.0352 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -169.7041 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -90.1295 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 35.5523 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) 151.8458 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 57.0667 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -174.1961 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -57.4067 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -64.6 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 64.1372 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -179.0734 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) 178.201 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -53.0618 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 63.7276 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,15) -19.6276 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,16) 19.5098 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,6) 0.0323 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -101.5457 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,23) 109.9242 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,6) 101.5976 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) 0.0197 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.5104 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,6) -109.8695 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5526 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) 0.0225 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,10) 37.1333 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,10) -73.3263 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,10) 140.1432 calculate D2E/DX2 analytically ! ! D82 D(3,15,22,17) -123.8222 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.7434 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.5998 calculate D2E/DX2 analytically ! ! D85 D(6,16,19,11) -37.0759 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,11) 73.3882 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,11) -140.0834 calculate D2E/DX2 analytically ! ! D88 D(6,16,23,17) 123.7805 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.7097 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6345 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.1571 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.1542 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.2819 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.1721 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.1325 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.2689 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990712 0.201238 0.000000 2 6 0 -0.990333 1.612675 -0.000461 3 6 0 -0.701260 2.272904 -1.180542 4 6 0 0.278187 1.684877 -2.175025 5 6 0 0.278525 0.127216 -2.173911 6 6 0 -0.701652 -0.459871 -1.179582 7 1 0 -1.434089 -0.338008 0.833289 8 1 0 -1.433362 2.152680 0.832518 9 1 0 -0.839927 3.351859 -1.229450 10 1 0 0.077535 2.077069 -3.181128 11 1 0 0.079178 -0.266484 -3.179674 12 1 0 -0.840721 -1.538799 -1.227869 13 1 0 1.283520 -0.233419 -1.914829 14 1 0 1.283319 2.046338 -1.917640 15 6 0 -2.560219 1.598205 -2.356777 16 6 0 -2.560178 0.214808 -2.356882 17 6 0 -4.391972 0.906355 -1.259489 18 1 0 -2.255159 2.252783 -3.161701 19 1 0 -2.254828 -0.439715 -3.161734 20 1 0 -5.299019 0.906559 -1.889763 21 1 0 -4.660404 0.906265 -0.199376 22 8 0 -3.601473 2.050473 -1.549756 23 8 0 -3.601782 -0.237613 -1.550291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401929 1.382771 0.000000 4 C 2.922674 2.518548 1.514625 0.000000 5 C 2.518398 2.922409 2.559441 1.557661 0.000000 6 C 1.382763 2.401897 2.732775 2.559479 1.514631 7 H 1.087079 2.167308 3.377783 4.009228 3.491809 8 H 2.167291 1.087076 2.145423 3.491927 4.008950 9 H 3.385365 2.134900 1.088928 2.218810 3.541365 10 H 3.844407 3.387130 2.155741 1.098326 2.203817 11 H 3.387293 3.844800 3.324771 2.203800 1.098316 12 H 2.134921 3.385366 3.814547 3.541348 2.218854 13 H 3.004601 3.499039 3.280272 2.181343 1.098725 14 H 3.500422 3.005517 2.129131 1.098723 2.181356 15 C 3.157415 2.831427 2.300973 2.845539 3.202455 16 C 2.831660 3.157715 3.012493 3.201639 2.845942 17 C 3.694871 3.695293 3.936374 4.822311 4.822527 18 H 3.975427 3.464529 2.517935 2.777389 3.451568 19 H 3.464877 3.975538 3.700945 3.450167 2.777604 20 H 4.757120 4.757398 4.848637 5.638473 5.638893 21 H 3.742119 3.742727 4.301768 5.375789 5.375753 22 O 3.554924 3.067578 2.932069 3.946693 4.375257 23 O 3.068172 3.556010 3.853886 4.374977 3.946997 6 7 8 9 10 6 C 0.000000 7 H 2.145452 0.000000 8 H 3.377776 2.490688 0.000000 9 H 3.814563 4.268845 2.458029 0.000000 10 H 3.324061 4.922718 4.289275 2.505169 0.000000 11 H 2.155797 4.289401 4.923192 4.211951 2.343554 12 H 1.088925 2.458121 4.268892 4.890658 4.211047 13 H 2.129032 3.866328 4.541237 4.222912 2.897631 14 H 3.281147 4.542799 3.867174 2.585762 1.746786 15 C 3.012596 3.897898 3.427660 2.702882 2.804748 16 C 2.301162 3.427955 3.898376 3.751194 3.332406 17 C 3.935914 3.831087 3.831865 4.312588 5.003974 18 H 3.701442 4.831801 4.079112 2.635231 2.339383 19 H 2.518271 4.079726 4.832118 4.484607 3.431398 20 H 4.848430 4.888931 4.889472 5.128256 5.651995 21 H 4.301029 3.608839 3.610008 4.651669 5.719239 22 O 3.853287 4.010149 3.222791 3.069583 4.024572 23 O 2.932163 3.223418 4.011649 4.540384 4.642710 11 12 13 14 15 11 H 0.000000 12 H 2.504904 0.000000 13 H 1.746816 2.586181 0.000000 14 H 2.896866 4.223806 2.279759 0.000000 15 C 3.334763 3.751253 4.280712 3.894413 0.000000 16 C 2.806213 2.703024 3.894911 4.280176 1.383397 17 C 5.005382 4.311747 5.825784 5.825946 2.244553 18 H 3.434554 4.485135 4.500904 3.756479 1.081405 19 H 2.340495 2.635815 3.757291 4.499635 2.212315 20 H 5.653751 5.127797 6.680569 6.680348 2.863128 21 H 5.720241 4.650389 6.290619 6.291267 3.089326 22 O 4.644579 4.539630 5.404868 4.898627 1.392853 23 O 4.025567 3.069283 4.898886 5.405145 2.259536 16 17 18 19 20 16 C 0.000000 17 C 2.244544 0.000000 18 H 2.212264 3.161843 0.000000 19 H 1.081400 3.161934 2.692498 0.000000 20 H 2.863210 1.104527 3.563036 3.563350 0.000000 21 H 3.089319 1.093570 4.046441 4.046483 1.806997 22 O 2.259516 1.420616 2.109943 3.257754 2.075044 23 O 1.392915 1.420433 3.257623 2.109948 2.074846 21 22 23 21 H 0.000000 22 O 2.062540 0.000000 23 O 2.062549 2.288086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813650 -0.705231 1.466997 2 6 0 0.814029 0.706206 1.466536 3 6 0 1.103102 1.366435 0.286455 4 6 0 2.082549 0.778408 -0.708028 5 6 0 2.082887 -0.779253 -0.706914 6 6 0 1.102710 -1.366340 0.287415 7 1 0 0.370273 -1.244477 2.300286 8 1 0 0.371000 1.246211 2.299515 9 1 0 0.964435 2.445390 0.237547 10 1 0 1.881897 1.170600 -1.714131 11 1 0 1.883540 -1.172953 -1.712677 12 1 0 0.963641 -2.445268 0.239128 13 1 0 3.087882 -1.139888 -0.447832 14 1 0 3.087681 1.139869 -0.450643 15 6 0 -0.755857 0.691736 -0.889780 16 6 0 -0.755816 -0.691661 -0.889885 17 6 0 -2.587610 -0.000114 0.207508 18 1 0 -0.450797 1.346314 -1.694704 19 1 0 -0.450466 -1.346184 -1.694737 20 1 0 -3.494657 0.000090 -0.422766 21 1 0 -2.856042 -0.000204 1.267621 22 8 0 -1.797111 1.144004 -0.082759 23 8 0 -1.797420 -1.144082 -0.083294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534218 0.9990009 0.9273870 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537575533705 -1.332693341260 2.772222406447 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 1.537575533705 -1.332693341260 2.772222406447 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 1.537575533705 -1.332693341260 2.772222406447 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537575533705 -1.332693341260 2.772222406447 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.538291870362 1.334536042527 2.771351242699 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 1.538291870362 1.334536042527 2.771351242699 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 1.538291870362 1.334536042527 2.771351242699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.538291870362 1.334536042527 2.771351242699 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084560733796 2.582188010798 0.541321338078 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 2.084560733796 2.582188010798 0.541321338078 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 2.084560733796 2.582188010798 0.541321338078 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084560733796 2.582188010798 0.541321338078 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935447271124 1.470977931529 -1.337979175733 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 3.935447271124 1.470977931529 -1.337979175733 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 3.935447271124 1.470977931529 -1.337979175733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935447271124 1.470977931529 -1.337979175733 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.936085854588 -1.472574766379 -1.335874020821 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 3.936085854588 -1.472574766379 -1.335874020821 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 3.936085854588 -1.472574766379 -1.335874020821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.936085854588 -1.472574766379 -1.335874020821 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.083819708573 -2.582008321962 0.543135475165 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 2.083819708573 -2.582008321962 0.543135475165 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 2.083819708573 -2.582008321962 0.543135475165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.083819708573 -2.582008321962 0.543135475165 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.699714380244 -2.351720558534 4.346910405993 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 0.699714380244 -2.351720558534 4.346910405993 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.701088441346 2.354997643863 4.345453427144 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 0.701088441346 2.354997643863 4.345453427144 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.822518179850 4.621117483322 0.448898612371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.822518179850 4.621117483322 0.448898612371 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.556269979356 2.212113421584 -3.239238307207 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 3.556269979356 2.212113421584 -3.239238307207 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.559374582788 -2.216559926471 -3.236490645410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.559374582788 -2.216559926471 -3.236490645410 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821017285278 -4.620886746211 0.451886269387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.821017285278 -4.620886746211 0.451886269387 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835251136176 -2.154076243199 -0.846279994861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835251136176 -2.154076243199 -0.846279994861 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.834871511931 2.154040136348 -0.851592015020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.834871511931 2.154040136348 -0.851592015020 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428362730827 1.307191850482 -1.681440679837 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428362730827 1.307191850482 -1.681440679837 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428362730827 1.307191850482 -1.681440679837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428362730827 1.307191850482 -1.681440679837 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428285379917 -1.307049612577 -1.681639101081 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428285379917 -1.307049612577 -1.681639101081 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428285379917 -1.307049612577 -1.681639101081 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428285379917 -1.307049612577 -1.681639101081 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889874307863 -0.000215005254 0.392133129065 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.889874307863 -0.000215005254 0.392133129065 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.889874307863 -0.000215005254 0.392133129065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889874307863 -0.000215005254 0.392133129065 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.851882816229 2.544164974899 -3.202526597624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.851882816229 2.544164974899 -3.202526597624 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851257565735 -2.543918858474 -3.202588958586 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851257565735 -2.543918858474 -3.202588958586 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.603944727500 0.000170582712 -0.798912119614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.603944727500 0.000170582712 -0.798912119614 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.397137273174 -0.000385055796 2.395456368977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.397137273174 -0.000385055796 2.395456368977 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396047583797 2.161854605389 -0.156392006350 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396047583797 2.161854605389 -0.156392006350 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396047583797 2.161854605389 -0.156392006350 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396047583797 2.161854605389 -0.156392006350 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396631720650 -2.162001303073 -0.157403009831 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396631720650 -2.162001303073 -0.157403009831 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396631720650 -2.162001303073 -0.157403009831 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396631720650 -2.162001303073 -0.157403009831 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1388784559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586516 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.99D-10 2.38D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.15D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.98D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00639 -0.83059 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19649 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05341 1.07612 1.12040 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19959 1.20299 1.25152 1.28993 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39992 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56386 1.58417 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87088 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02322 2.05927 2.07781 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18120 2.18370 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27961 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44860 2.45988 2.46406 Alpha virt. eigenvalues -- 2.48230 2.51087 2.55040 2.59075 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76757 2.80343 2.88867 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01185 4.12428 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00001 -0.00003 -0.00022 0.00032 3 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00095 0.00016 0.00056 0.00021 -0.00041 7 3PX 0.00010 0.00000 -0.00004 -0.00016 0.00041 8 3PY -0.00028 0.00005 -0.00012 0.00019 -0.00110 9 3PZ 0.00033 0.00000 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00015 -0.00014 17 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00033 18 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00015 21 3S 0.00090 -0.00035 0.00056 0.00021 0.00042 22 3PX -0.00009 0.00005 -0.00004 -0.00015 -0.00041 23 3PY -0.00027 0.00010 0.00012 -0.00017 -0.00110 24 3PZ -0.00029 0.00017 -0.00013 -0.00011 0.00054 25 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 26 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 27 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 29 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 0.00000 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00007 -0.00011 0.00008 -0.00039 -0.00094 33 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00070 0.00077 -0.00054 0.00139 0.00419 37 3PX 0.00000 0.00015 0.00018 -0.00076 -0.00117 38 3PY 0.00030 -0.00030 0.00037 -0.00026 -0.00133 39 3PZ 0.00007 -0.00031 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00029 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 47 2S -0.00009 0.00010 -0.00005 -0.00009 -0.00007 48 2PX 0.00002 0.00000 0.00004 0.00012 0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 51 3S 0.00067 -0.00069 0.00003 0.00022 -0.00052 52 3PX -0.00036 0.00030 -0.00022 -0.00031 -0.00031 53 3PY -0.00017 -0.00003 -0.00017 0.00003 0.00019 54 3PZ 0.00009 -0.00015 0.00006 -0.00028 -0.00052 55 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 56 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 58 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 62 2S 0.00013 0.00004 -0.00005 -0.00009 0.00007 63 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 66 3S -0.00093 -0.00025 0.00003 0.00020 0.00052 67 3PX 0.00046 0.00008 -0.00022 -0.00031 0.00031 68 3PY -0.00013 0.00011 0.00017 -0.00004 0.00019 69 3PZ -0.00015 -0.00008 0.00006 -0.00029 0.00051 70 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00005 71 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 72 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 73 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 74 4XZ 0.00002 0.00001 -0.00002 0.00002 -0.00001 75 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 76 6 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00024 77 2S -0.00012 -0.00006 0.00008 -0.00040 0.00093 78 2PX -0.00004 -0.00003 -0.00004 0.00007 -0.00005 79 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 80 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 81 3S 0.00099 0.00031 -0.00054 0.00146 -0.00417 82 3PX 0.00008 0.00013 0.00018 -0.00078 0.00116 83 3PY 0.00041 0.00010 -0.00038 0.00029 -0.00133 84 3PZ -0.00022 -0.00023 -0.00029 -0.00005 -0.00027 85 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 86 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 88 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 89 4XZ -0.00001 0.00000 0.00002 0.00009 -0.00009 90 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 91 7 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 92 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 93 8 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 94 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00009 96 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 97 10 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 98 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 99 11 H 1S 0.00007 0.00001 -0.00002 -0.00003 0.00004 100 2S -0.00003 0.00000 0.00007 -0.00037 0.00026 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00006 0.00002 -0.00012 -0.00011 0.00006 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 104 2S -0.00010 0.00001 0.00011 0.00032 -0.00036 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 106 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 107 15 C 1S -0.00001 0.00000 -0.00012 0.69670 0.70766 108 2S -0.00009 0.00028 -0.00037 0.03433 0.03588 109 2PX 0.00017 -0.00019 -0.00006 -0.00042 -0.00033 110 2PY -0.00005 0.00014 0.00013 0.00028 -0.00006 111 2PZ -0.00013 0.00018 0.00003 0.00052 0.00062 112 3S 0.00122 -0.00170 0.00099 -0.00713 -0.01896 113 3PX -0.00093 0.00064 -0.00084 -0.00005 -0.00002 114 3PY 0.00032 -0.00060 -0.00051 -0.00059 0.00446 115 3PZ 0.00084 -0.00061 0.00071 -0.00058 -0.00249 116 4XX -0.00007 0.00007 0.00012 -0.00633 -0.00616 117 4YY -0.00014 0.00003 -0.00003 -0.00638 -0.00595 118 4ZZ -0.00006 0.00001 -0.00006 -0.00630 -0.00612 119 4XY 0.00002 -0.00007 0.00004 -0.00009 0.00004 120 4XZ 0.00005 -0.00005 -0.00017 -0.00019 -0.00021 121 4YZ -0.00001 0.00007 0.00001 -0.00008 -0.00001 122 16 C 1S 0.00001 0.00000 -0.00012 0.70732 -0.69705 123 2S 0.00022 0.00020 -0.00037 0.03487 -0.03536 124 2PX -0.00024 -0.00008 -0.00006 -0.00042 0.00032 125 2PY -0.00012 -0.00010 -0.00013 -0.00028 -0.00007 126 2PZ 0.00021 0.00009 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0.00014 -0.00874 0.00018 0.00000 147 4YY 0.00010 0.00036 -0.00875 0.00004 0.00000 148 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 149 4XY -0.00018 0.00005 0.00000 0.00000 0.00004 150 4XZ -0.00001 -0.00005 -0.00006 -0.00017 0.00000 151 4YZ 0.00006 -0.00002 0.00000 0.00000 -0.00006 152 18 H 1S 0.00002 0.00011 0.00006 -0.00027 -0.00008 153 2S 0.00008 0.00005 0.00031 0.00162 0.00090 154 19 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 155 2S -0.00004 0.00009 0.00031 0.00163 -0.00087 156 20 H 1S 0.00003 0.00012 -0.00010 -0.00021 0.00000 157 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 158 21 H 1S 0.00004 0.00016 -0.00017 -0.00001 0.00000 159 2S 0.00004 0.00013 0.00248 0.00023 0.00000 160 22 O 1S -0.49138 0.86256 -0.00006 -0.00003 -0.00013 161 2S -0.01268 0.02241 0.00005 0.00011 -0.00031 162 2PX -0.00007 0.00010 0.00010 -0.00010 -0.00007 163 2PY 0.00045 -0.00075 0.00000 -0.00004 0.00003 164 2PZ 0.00016 -0.00027 -0.00005 0.00003 0.00003 165 3S -0.00674 0.01130 0.00094 -0.00011 0.00324 166 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0.60228 79 2PY 0.72575 80 2PZ 0.69714 81 3S 0.58679 82 3PX 0.33966 83 3PY 0.24543 84 3PZ 0.24621 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00555 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53342 98 2S 0.33925 99 11 H 1S 0.53342 100 2S 0.33923 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32171 105 14 H 1S 0.52925 106 2S 0.32173 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75458 111 2PZ 0.64391 112 3S 0.48907 113 3PX 0.27375 114 3PY 0.17609 115 3PZ 0.24776 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00146 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60643 125 2PY 0.75456 126 2PZ 0.64391 127 3S 0.48907 128 3PX 0.27370 129 3PY 0.17606 130 3PZ 0.24785 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00148 134 4XY 0.01212 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67631 140 2PY 0.53364 141 2PZ 0.77483 142 3S 0.44898 143 3PX 0.18879 144 3PY 0.10122 145 3PZ 0.28846 146 4XX 0.00761 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 H 1S 0.52886 153 2S 0.31107 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.54065 157 2S 0.33334 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96624 164 2PZ 1.04400 165 3S 1.01134 166 3PX 0.48634 167 3PY 0.56113 168 3PZ 0.60065 169 4XX 0.00298 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90458 178 2PY 0.96624 179 2PZ 1.04408 180 3S 1.01128 181 3PX 0.48629 182 3PY 0.56107 183 3PZ 0.60071 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863787 0.513832 -0.040446 -0.030128 -0.024799 0.567548 2 C 0.513832 4.863686 0.567583 -0.024794 -0.030108 -0.040459 3 C -0.040446 0.567583 4.996731 0.371251 -0.035101 -0.023077 4 C -0.030128 -0.024794 0.371251 5.075108 0.329144 -0.035082 5 C -0.024799 -0.030108 -0.035101 0.329144 5.075072 0.371223 6 C 0.567548 -0.040459 -0.023077 -0.035082 0.371223 4.996760 7 H 0.366956 -0.050068 0.005862 -0.000116 0.005621 -0.049080 8 H -0.050070 0.366953 -0.049073 0.005622 -0.000116 0.005864 9 H 0.007059 -0.038388 0.361726 -0.053195 0.005215 0.000197 10 H 0.000900 0.003487 -0.037727 0.356894 -0.028741 0.001624 11 H 0.003492 0.000898 0.001634 -0.028746 0.356925 -0.037690 12 H -0.038392 0.007059 0.000197 0.005215 -0.053189 0.361731 13 H -0.005815 0.001831 0.002200 -0.035158 0.368650 -0.034301 14 H 0.001823 -0.005798 -0.034278 0.368638 -0.035149 0.002210 15 C -0.027138 -0.014287 0.108683 -0.016330 -0.008676 -0.005088 16 C -0.014261 -0.027132 -0.005102 -0.008676 -0.016329 0.108655 17 C 0.002093 0.002092 0.001062 0.000003 0.000003 0.001061 18 H 0.001156 -0.000242 -0.025398 -0.002076 0.000178 0.001566 19 H -0.000241 0.001155 0.001567 0.000176 -0.002056 -0.025376 20 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 21 H -0.000026 -0.000027 0.000222 -0.000003 -0.000003 0.000223 22 O 0.002498 0.001630 -0.020440 0.000366 0.000172 -0.000065 23 O 0.001622 0.002488 -0.000061 0.000171 0.000367 -0.020430 7 8 9 10 11 12 1 C 0.366956 -0.050070 0.007059 0.000900 0.003492 -0.038392 2 C -0.050068 0.366953 -0.038388 0.003487 0.000898 0.007059 3 C 0.005862 -0.049073 0.361726 -0.037727 0.001634 0.000197 4 C -0.000116 0.005622 -0.053195 0.356894 -0.028746 0.005215 5 C 0.005621 -0.000116 0.005215 -0.028741 0.356925 -0.053189 6 C -0.049080 0.005864 0.000197 0.001624 -0.037690 0.361731 7 H 0.612033 -0.007056 -0.000146 0.000016 -0.000185 -0.007910 8 H -0.007056 0.612030 -0.007912 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007912 0.610161 -0.001206 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001206 0.625287 -0.011486 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011486 0.625200 -0.001217 12 H -0.007910 -0.000146 -0.000003 -0.000165 -0.001217 0.610147 13 H -0.000064 -0.000002 -0.000109 0.004715 -0.043442 -0.000538 14 H -0.000002 -0.000064 -0.000546 -0.043456 0.004707 -0.000109 15 C 0.000247 0.000046 -0.008927 -0.005297 0.000463 0.000944 16 C 0.000047 0.000247 0.000945 0.000464 -0.005280 -0.008925 17 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 18 H 0.000012 -0.000105 0.000007 0.007926 -0.000509 -0.000045 19 H -0.000105 0.000012 -0.000045 -0.000512 0.007901 0.000007 20 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 21 H 0.000088 0.000087 0.000003 -0.000001 -0.000001 0.000003 22 O -0.000013 0.000455 0.000693 0.000142 -0.000004 -0.000014 23 O 0.000454 -0.000013 -0.000014 -0.000004 0.000142 0.000695 13 14 15 16 17 18 1 C -0.005815 0.001823 -0.027138 -0.014261 0.002093 0.001156 2 C 0.001831 -0.005798 -0.014287 -0.027132 0.002092 -0.000242 3 C 0.002200 -0.034278 0.108683 -0.005102 0.001062 -0.025398 4 C -0.035158 0.368638 -0.016330 -0.008676 0.000003 -0.002076 5 C 0.368650 -0.035149 -0.008676 -0.016329 0.000003 0.000178 6 C -0.034301 0.002210 -0.005088 0.108655 0.001061 0.001566 7 H -0.000064 -0.000002 0.000247 0.000047 0.000109 0.000012 8 H -0.000002 -0.000064 0.000046 0.000247 0.000109 -0.000105 9 H -0.000109 -0.000546 -0.008927 0.000945 -0.000074 0.000007 10 H 0.004715 -0.043456 -0.005297 0.000464 -0.000011 0.007926 11 H -0.043442 0.004707 0.000463 -0.005280 -0.000011 -0.000509 12 H -0.000538 -0.000109 0.000944 -0.008925 -0.000074 -0.000045 13 H 0.601462 -0.010679 0.000388 0.002105 0.000000 0.000014 14 H -0.010679 0.601472 0.002107 0.000388 0.000000 -0.000275 15 C 0.000388 0.002107 4.925842 0.511387 -0.062506 0.363410 16 C 0.002105 0.000388 0.511387 4.925787 -0.062516 -0.045558 17 C 0.000000 0.000000 -0.062506 -0.062516 4.653394 0.005510 18 H 0.000014 -0.000275 0.363410 -0.045558 0.005510 0.566961 19 H -0.000275 0.000014 -0.045541 0.363410 0.005511 -0.000242 20 H 0.000000 0.000000 0.005050 0.005057 0.344926 0.000722 21 H 0.000000 0.000000 0.005089 0.005082 0.370046 -0.000316 22 O -0.000001 -0.000024 0.232634 -0.040894 0.265642 -0.034863 23 O -0.000024 -0.000001 -0.040901 0.232677 0.265697 0.002094 19 20 21 22 23 1 C -0.000241 0.000173 -0.000026 0.002498 0.001622 2 C 0.001155 0.000173 -0.000027 0.001630 0.002488 3 C 0.001567 -0.000104 0.000222 -0.020440 -0.000061 4 C 0.000176 0.000003 -0.000003 0.000366 0.000171 5 C -0.002056 0.000003 -0.000003 0.000172 0.000367 6 C -0.025376 -0.000104 0.000223 -0.000065 -0.020430 7 H -0.000105 0.000002 0.000088 -0.000013 0.000454 8 H 0.000012 0.000002 0.000087 0.000455 -0.000013 9 H -0.000045 0.000000 0.000003 0.000693 -0.000014 10 H -0.000512 0.000001 -0.000001 0.000142 -0.000004 11 H 0.007901 0.000001 -0.000001 -0.000004 0.000142 12 H 0.000007 0.000000 0.000003 -0.000014 0.000695 13 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 14 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 15 C -0.045541 0.005050 0.005089 0.232634 -0.040901 16 C 0.363410 0.005057 0.005082 -0.040894 0.232677 17 C 0.005511 0.344926 0.370046 0.265642 0.265697 18 H -0.000242 0.000722 -0.000316 -0.034863 0.002094 19 H 0.566938 0.000721 -0.000316 0.002096 -0.034870 20 H 0.000721 0.685963 -0.067644 -0.050459 -0.050494 21 H -0.000316 -0.067644 0.603062 -0.034076 -0.034077 22 O 0.002096 -0.050459 -0.034076 8.198913 -0.046019 23 O -0.034870 -0.050494 -0.034077 -0.046019 8.198830 Mulliken charges: 1 1 C -0.101622 2 C -0.101563 3 C -0.147910 4 C -0.278289 5 C -0.278307 6 C -0.147909 7 H 0.123299 8 H 0.123301 9 H 0.124723 10 H 0.127335 11 H 0.127358 12 H 0.124730 13 H 0.149042 14 H 0.149019 15 C 0.078402 16 C 0.078423 17 C 0.207929 18 H 0.160074 19 H 0.160071 20 H 0.126011 21 H 0.152583 22 O -0.478371 23 O -0.478329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021677 2 C 0.021739 3 C -0.023187 4 C -0.001934 5 C -0.001907 6 C -0.023179 15 C 0.238476 16 C 0.238494 17 C 0.486523 22 O -0.478371 23 O -0.478329 APT charges: 1 1 C -0.457326 2 C -0.457244 3 C -0.547953 4 C -0.928837 5 C -0.929098 6 C -0.547884 7 H 0.484405 8 H 0.484454 9 H 0.474804 10 H 0.388495 11 H 0.388850 12 H 0.474764 13 H 0.582061 14 H 0.582199 15 C -0.367744 16 C -0.367665 17 C -0.634936 18 H 0.471990 19 H 0.471966 20 H 0.553514 21 H 0.467268 22 O -0.293091 23 O -0.292993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027079 2 C 0.027209 3 C -0.073150 4 C 0.041858 5 C 0.041813 6 C -0.073120 15 C 0.104246 16 C 0.104301 17 C 0.385847 22 O -0.293091 23 O -0.292993 Electronic spatial extent (au): = 1485.2166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= -0.0002 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1437 XY= -0.0006 XZ= -2.8240 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3017 ZZ= 1.8577 XY= -0.0006 XZ= -2.8240 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7726 YYY= 0.0012 ZZZ= -0.9009 XYY= 4.0800 XXY= 0.0001 XXZ= 0.4495 XZZ= -11.0202 YZZ= -0.0007 YYZ= -2.8065 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9531 YYYY= -453.5175 ZZZZ= -374.8211 XXXY= 0.0004 XXXZ= -18.8671 YYYX= 0.0026 YYYZ= 0.0015 ZZZX= -10.3938 ZZZY= 0.0108 XXYY= -281.2340 XXZZ= -255.2369 YYZZ= -134.5007 XXYZ= -0.0102 YYXZ= -1.1859 ZZXY= -0.0019 N-N= 6.491388784559D+02 E-N=-2.463385458325D+03 KE= 4.958691821503D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168147 29.026217 2 O -19.168142 29.026404 3 O -10.286019 15.888300 4 O -10.237379 15.880867 5 O -10.236771 15.892190 6 O -10.185787 15.881677 7 O -10.185617 15.887770 8 O -10.185001 15.891216 9 O -10.184985 15.885198 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102102 2.290463 13 O -1.006395 2.783782 14 O -0.830586 1.393773 15 O -0.761098 1.732916 16 O -0.735994 1.473518 17 O -0.729962 1.511908 18 O -0.641459 1.871417 19 O -0.607848 1.695604 20 O -0.606735 1.506249 21 O -0.585296 1.405907 22 O -0.528805 1.344178 23 O -0.500666 1.235650 24 O -0.494696 0.988536 25 O -0.470846 1.372451 26 O -0.453096 1.129666 27 O -0.451441 1.558078 28 O -0.439879 1.455863 29 O -0.408476 1.373778 30 O -0.397521 1.222871 31 O -0.388485 1.335122 32 O -0.379530 1.738192 33 O -0.362680 1.577105 34 O -0.351206 2.030437 35 O -0.345827 1.372093 36 O -0.328494 2.080033 37 O -0.322523 1.474930 38 O -0.317250 1.376135 39 O -0.274653 1.485701 40 O -0.196486 1.364412 41 O -0.190517 1.731282 42 V -0.004622 1.485926 43 V 0.015429 1.609534 44 V 0.081000 0.915253 45 V 0.109302 1.687691 46 V 0.112669 1.183939 47 V 0.119657 0.934101 48 V 0.130573 1.027745 49 V 0.133831 1.168472 50 V 0.145665 1.769780 51 V 0.154500 1.476423 52 V 0.169646 1.340483 53 V 0.171650 1.166183 54 V 0.175192 1.480335 55 V 0.180021 1.673861 56 V 0.197234 1.279993 57 V 0.202998 1.210221 58 V 0.212509 2.247441 59 V 0.242893 1.377540 60 V 0.243185 1.426197 61 V 0.247892 1.298394 62 V 0.305769 1.659872 63 V 0.317430 1.461571 64 V 0.328665 1.784610 65 V 0.375841 2.420373 66 V 0.435522 1.974806 67 V 0.470781 1.836052 68 V 0.482678 1.849519 69 V 0.487325 1.723751 70 V 0.505732 1.943714 71 V 0.530409 2.089035 72 V 0.534100 2.108720 73 V 0.546820 2.682750 74 V 0.570175 2.010550 75 V 0.573647 2.105239 76 V 0.582490 1.893270 77 V 0.582916 2.332727 78 V 0.605969 2.037482 79 V 0.626449 1.941497 80 V 0.646688 2.544734 81 V 0.651716 2.585714 82 V 0.680277 2.396409 83 V 0.691777 2.207373 84 V 0.725480 2.420002 85 V 0.738153 2.502916 86 V 0.747075 2.102251 87 V 0.763052 2.595445 88 V 0.804862 2.689978 89 V 0.813008 2.493092 90 V 0.824737 2.636334 91 V 0.835674 2.550305 92 V 0.847818 2.544058 93 V 0.849117 2.717396 94 V 0.859125 2.467586 95 V 0.866604 2.758904 96 V 0.882308 2.477210 97 V 0.888050 2.763371 98 V 0.891083 2.716591 99 V 0.897253 2.420964 100 V 0.904023 2.640321 101 V 0.919493 2.645909 102 V 0.950557 2.581746 103 V 0.962271 2.723131 104 V 0.973370 2.502504 105 V 0.985609 2.702252 106 V 1.011347 2.626638 107 V 1.053410 2.444150 108 V 1.076119 2.863430 109 V 1.120400 2.670229 110 V 1.129674 2.448721 111 V 1.140311 2.491409 112 V 1.148110 2.912547 113 V 1.199590 2.731310 114 V 1.202991 2.410277 115 V 1.251520 2.442985 116 V 1.289932 2.614233 117 V 1.314316 3.088409 118 V 1.329314 2.513653 119 V 1.399921 2.550958 120 V 1.415038 2.593782 121 V 1.441394 2.613825 122 V 1.462962 2.614728 123 V 1.486721 2.665707 124 V 1.533131 2.751247 125 V 1.563864 2.815436 126 V 1.584173 2.784738 127 V 1.628989 2.826460 128 V 1.644026 2.794676 129 V 1.679838 2.875065 130 V 1.732445 2.883911 131 V 1.746852 2.873369 132 V 1.759798 3.108710 133 V 1.792163 3.008133 134 V 1.857988 3.081149 135 V 1.870876 3.167641 136 V 1.893822 3.375140 137 V 1.898627 3.265984 138 V 1.944155 3.272821 139 V 1.961292 3.454059 140 V 1.963133 3.439963 141 V 1.988863 3.731300 142 V 2.013160 3.677605 143 V 2.015458 3.676341 144 V 2.023221 3.500437 145 V 2.059268 3.569009 146 V 2.077812 3.498388 147 V 2.098768 3.469618 148 V 2.113555 3.535479 149 V 2.181205 3.674542 150 V 2.183701 3.631524 151 V 2.237841 3.551341 152 V 2.261889 3.625840 153 V 2.278225 3.580943 154 V 2.279612 3.533963 155 V 2.316267 3.724386 156 V 2.318617 3.591543 157 V 2.372389 3.754096 158 V 2.414584 3.847202 159 V 2.448605 3.809380 160 V 2.459876 3.794930 161 V 2.464064 3.874376 162 V 2.482304 3.840116 163 V 2.510873 4.035235 164 V 2.550404 3.953467 165 V 2.590751 4.382787 166 V 2.633652 4.414825 167 V 2.648733 4.252942 168 V 2.674128 4.230526 169 V 2.691908 4.389553 170 V 2.701520 4.314803 171 V 2.754766 4.306869 172 V 2.767574 4.287549 173 V 2.803430 4.638497 174 V 2.888665 4.501835 175 V 2.896746 4.660067 176 V 2.943392 4.756906 177 V 3.132743 4.935563 178 V 3.137580 4.878356 179 V 4.011852 10.923760 180 V 4.124283 10.774098 181 V 4.127723 10.127408 182 V 4.223110 10.317915 183 V 4.288367 10.231828 184 V 4.360760 10.435594 185 V 4.379885 10.329504 186 V 4.448621 10.394613 187 V 4.509001 10.502739 188 V 4.603245 10.567454 189 V 4.870927 11.529539 Total kinetic energy from orbitals= 4.958691821503D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.480 0.012 176.000 16.893 -0.001 166.124 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 -0.000002709 0.000001263 -0.000000954 2 6 -0.000002582 -0.000000490 0.000001408 3 6 0.000001126 0.000005506 0.000002193 4 6 0.000001198 -0.000001646 -0.000002116 5 6 -0.000002826 -0.000001297 -0.000002036 6 6 -0.000000809 -0.000002561 -0.000002236 7 1 0.000000220 0.000001108 -0.000000244 8 1 0.000001630 0.000000621 0.000000714 9 1 0.000001186 0.000000358 0.000000740 10 1 -0.000000171 0.000000010 -0.000001588 11 1 -0.000002632 0.000001525 -0.000001080 12 1 0.000000556 -0.000000269 0.000000826 13 1 0.000000314 -0.000000570 -0.000003108 14 1 -0.000000645 -0.000001234 0.000000285 15 6 -0.000000070 0.000002971 -0.000001886 16 6 -0.000031592 -0.000000588 0.000013499 17 6 0.000009274 0.000062022 -0.000014157 18 1 0.000003803 0.000000562 0.000001656 19 1 -0.000004385 0.000003140 -0.000002035 20 1 -0.000003939 0.000008974 0.000006018 21 1 0.000003724 -0.000006966 0.000001227 22 8 -0.000025675 -0.000036985 0.000000531 23 8 0.000055004 -0.000035453 0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062022 RMS 0.000013194 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042203 RMS 0.000005372 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01456 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03231 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04418 0.04941 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10319 0.11072 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14698 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26720 0.28151 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32653 Eigenvalues --- 0.32770 0.33124 0.34547 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40527 Eigenvalues --- 0.42061 0.42958 0.43983 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D77 D84 1 -0.54419 -0.54418 0.16003 -0.15991 -0.14217 D90 D11 D5 D17 D47 1 0.14205 -0.12527 0.12525 0.11899 -0.11897 RFO step: Lambda0=2.603892969D-11 Lambda=-5.59104371D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042959 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34821 0.00000 0.00000 0.00011 0.00011 4.34832 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34857 -0.00001 0.00000 -0.00024 -0.00024 4.34833 R17 4.42079 0.00000 0.00000 0.00120 0.00120 4.42199 R18 4.42289 0.00000 0.00000 -0.00091 -0.00091 4.42198 R19 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63211 -0.00001 0.00000 0.00001 0.00001 2.63212 R22 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R23 2.63223 -0.00003 0.00000 -0.00011 -0.00011 2.63212 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.68458 -0.00004 0.00000 -0.00018 -0.00018 2.68440 R27 2.68423 0.00003 0.00000 0.00017 0.00017 2.68440 A1 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A2 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09024 A3 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09668 A4 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A6 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A7 2.10617 0.00000 0.00000 -0.00010 -0.00010 2.10607 A8 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A9 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A10 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A11 1.64382 0.00000 0.00000 0.00012 0.00012 1.64394 A12 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A13 1.96915 0.00000 0.00000 0.00002 0.00002 1.96918 A14 1.92270 0.00000 0.00000 0.00004 0.00004 1.92274 A15 1.88604 0.00000 0.00000 -0.00007 -0.00007 1.88597 A16 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A17 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A18 1.83821 0.00000 0.00000 0.00003 0.00003 1.83825 A19 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A23 1.88589 0.00000 0.00000 0.00008 0.00008 1.88597 A24 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A25 2.10596 0.00000 0.00000 0.00011 0.00011 2.10607 A26 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A27 1.69857 0.00000 0.00000 -0.00008 -0.00008 1.69849 A28 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A29 1.64401 0.00000 0.00000 -0.00008 -0.00008 1.64393 A30 1.73622 0.00000 0.00000 0.00005 0.00005 1.73626 A31 1.77356 0.00000 0.00000 -0.00045 -0.00045 1.77312 A32 1.77268 0.00000 0.00000 0.00045 0.00045 1.77312 A33 1.86841 0.00000 0.00000 -0.00003 -0.00003 1.86838 A34 1.54589 0.00000 0.00000 0.00016 0.00016 1.54605 A35 1.78500 0.00000 0.00000 -0.00016 -0.00016 1.78483 A36 2.22086 0.00000 0.00000 0.00002 0.00002 2.22089 A37 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A38 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A39 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A40 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A41 1.78489 -0.00001 0.00000 -0.00006 -0.00006 1.78483 A42 2.22096 0.00000 0.00000 -0.00008 -0.00008 2.22089 A43 1.90153 0.00001 0.00000 0.00003 0.00003 1.90156 A44 2.03258 0.00000 0.00000 0.00006 0.00006 2.03264 A45 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A46 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91789 0.00001 0.00000 0.00006 0.00006 1.91795 A48 1.91211 0.00000 0.00000 0.00009 0.00009 1.91220 A49 1.91235 -0.00001 0.00000 -0.00015 -0.00015 1.91220 A50 1.87259 0.00001 0.00000 0.00002 0.00002 1.87260 A51 1.81523 0.00000 0.00000 0.00018 0.00018 1.81541 A52 1.81573 0.00000 0.00000 -0.00032 -0.00032 1.81541 A53 1.84716 0.00000 0.00000 0.00005 0.00005 1.84721 A54 1.84727 -0.00001 0.00000 -0.00006 -0.00006 1.84721 D1 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D2 2.89315 0.00000 0.00000 -0.00017 -0.00017 2.89298 D3 -2.89279 0.00000 0.00000 -0.00020 -0.00020 -2.89299 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D6 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D7 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D8 -2.81003 0.00000 0.00000 -0.00016 -0.00016 -2.81018 D9 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D10 1.73974 0.00000 0.00000 -0.00004 -0.00004 1.73970 D11 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D12 2.98714 0.00000 0.00000 0.00010 0.00010 2.98724 D13 1.15226 0.00000 0.00000 0.00009 0.00009 1.15235 D14 2.81032 0.00000 0.00000 -0.00014 -0.00014 2.81018 D15 0.09522 0.00000 0.00000 -0.00001 -0.00001 0.09520 D16 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73969 D17 0.54976 0.00000 0.00000 0.00072 0.00072 0.55048 D18 2.72468 0.00000 0.00000 0.00075 0.00075 2.72543 D19 -1.55885 0.00000 0.00000 0.00077 0.00077 -1.55808 D20 -3.00594 0.00000 0.00000 0.00060 0.00060 -3.00534 D21 -0.83101 0.00000 0.00000 0.00062 0.00062 -0.83039 D22 1.16864 0.00000 0.00000 0.00064 0.00064 1.16928 D23 -1.21410 0.00000 0.00000 0.00068 0.00068 -1.21342 D24 0.96083 0.00000 0.00000 0.00070 0.00070 0.96153 D25 2.96048 0.00000 0.00000 0.00073 0.00073 2.96120 D26 -0.99699 0.00000 0.00000 0.00048 0.00048 -0.99651 D27 3.03947 0.00000 0.00000 0.00040 0.00040 3.03987 D28 1.00106 0.00000 0.00000 0.00039 0.00039 1.00145 D29 1.12666 0.00000 0.00000 0.00040 0.00040 1.12706 D30 -1.12007 0.00000 0.00000 0.00032 0.00032 -1.11975 D31 3.12471 0.00000 0.00000 0.00031 0.00031 3.12502 D32 -3.11112 0.00000 0.00000 0.00047 0.00047 -3.11065 D33 0.92534 0.00000 0.00000 0.00039 0.00039 0.92572 D34 -1.11307 0.00000 0.00000 0.00037 0.00037 -1.11270 D35 0.00100 0.00000 0.00000 -0.00101 -0.00101 -0.00001 D36 2.16839 0.00000 0.00000 -0.00108 -0.00108 2.16731 D37 -2.09622 0.00000 0.00000 -0.00110 -0.00110 -2.09733 D38 -2.16626 0.00000 0.00000 -0.00106 -0.00106 -2.16732 D39 0.00113 0.00000 0.00000 -0.00113 -0.00113 -0.00001 D40 2.01970 0.00000 0.00000 -0.00116 -0.00116 2.01854 D41 2.09840 0.00000 0.00000 -0.00109 -0.00109 2.09731 D42 -2.01740 0.00000 0.00000 -0.00116 -0.00116 -2.01856 D43 0.00117 0.00000 0.00000 -0.00118 -0.00118 -0.00001 D44 -0.61909 0.00000 0.00000 -0.00071 -0.00071 -0.61980 D45 1.57437 0.00000 0.00000 -0.00067 -0.00067 1.57371 D46 -2.64889 0.00000 0.00000 -0.00067 -0.00067 -2.64956 D47 -0.55124 0.00000 0.00000 0.00077 0.00077 -0.55047 D48 3.00469 0.00000 0.00000 0.00065 0.00065 3.00534 D49 1.21278 0.00000 0.00000 0.00065 0.00065 1.21343 D50 -2.72624 0.00000 0.00000 0.00082 0.00082 -2.72542 D51 0.82969 0.00000 0.00000 0.00070 0.00070 0.83039 D52 -0.96222 0.00000 0.00000 0.00070 0.00070 -0.96152 D53 1.55727 0.00000 0.00000 0.00082 0.00082 1.55809 D54 -1.16998 0.00000 0.00000 0.00071 0.00071 -1.16928 D55 -2.96190 0.00000 0.00000 0.00070 0.00070 -2.96120 D56 -1.57306 0.00000 0.00000 -0.00065 -0.00065 -1.57371 D57 0.62050 0.00000 0.00000 -0.00071 -0.00071 0.61979 D58 2.65021 0.00000 0.00000 -0.00065 -0.00065 2.64956 D59 0.99600 0.00000 0.00000 0.00051 0.00051 0.99651 D60 -3.04030 0.00000 0.00000 0.00043 0.00043 -3.03986 D61 -1.00194 0.00000 0.00000 0.00049 0.00049 -1.00144 D62 -1.12748 0.00000 0.00000 0.00043 0.00043 -1.12706 D63 1.11940 0.00000 0.00000 0.00035 0.00035 1.11975 D64 -3.12542 0.00000 0.00000 0.00041 0.00041 -3.12501 D65 3.11019 0.00000 0.00000 0.00046 0.00046 3.11066 D66 -0.92610 0.00000 0.00000 0.00039 0.00039 -0.92572 D67 1.11226 0.00000 0.00000 0.00044 0.00044 1.11270 D68 -0.34257 0.00000 0.00000 0.00108 0.00108 -0.34149 D69 0.34051 0.00000 0.00000 0.00099 0.00099 0.34150 D70 0.00056 0.00000 0.00000 -0.00057 -0.00057 0.00000 D71 -1.77231 0.00000 0.00000 -0.00054 -0.00054 -1.77285 D72 1.91854 -0.00001 0.00000 -0.00060 -0.00060 1.91794 D73 1.77321 0.00000 0.00000 -0.00036 -0.00036 1.77285 D74 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D75 -2.59200 -0.00001 0.00000 -0.00040 -0.00040 -2.59240 D76 -1.91758 0.00000 0.00000 -0.00036 -0.00036 -1.91794 D77 2.59273 0.00000 0.00000 -0.00034 -0.00034 2.59239 D78 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D79 0.64810 0.00000 0.00000 -0.00053 -0.00053 0.64757 D80 -1.27979 0.00000 0.00000 -0.00063 -0.00063 -1.28041 D81 2.44596 0.00000 0.00000 -0.00063 -0.00063 2.44533 D82 -2.16110 0.00000 0.00000 0.00045 0.00045 -2.16065 D83 -0.18751 0.00000 0.00000 0.00034 0.00034 -0.18717 D84 2.47138 0.00000 0.00000 0.00036 0.00036 2.47174 D85 -0.64710 0.00000 0.00000 -0.00048 -0.00048 -0.64757 D86 1.28087 0.00000 0.00000 -0.00046 -0.00046 1.28040 D87 -2.44492 0.00001 0.00000 -0.00041 -0.00041 -2.44533 D88 2.16038 0.00000 0.00000 0.00028 0.00028 2.16066 D89 0.18692 0.00000 0.00000 0.00025 0.00025 0.18717 D90 -2.47199 0.00000 0.00000 0.00025 0.00025 -2.47174 D91 -1.78298 -0.00001 0.00000 -0.00027 -0.00027 -1.78325 D92 2.37634 -0.00001 0.00000 -0.00030 -0.00030 2.37604 D93 0.30163 0.00000 0.00000 -0.00019 -0.00019 0.30144 D94 1.78324 0.00000 0.00000 0.00001 0.00001 1.78324 D95 -2.37596 0.00000 0.00000 -0.00008 -0.00008 -2.37604 D96 -0.30140 0.00000 0.00000 -0.00004 -0.00004 -0.30144 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-2.794220D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990697 0.201208 -0.000062 2 6 0 -0.990660 1.612642 -0.000514 3 6 0 -0.701474 2.272932 -1.180534 4 6 0 0.278386 1.685025 -2.174689 5 6 0 0.278342 0.127364 -2.174194 6 6 0 -0.701546 -0.459853 -1.179658 7 1 0 -1.433974 -0.338138 0.833214 8 1 0 -1.433910 2.152545 0.832416 9 1 0 -0.840290 3.351865 -1.229468 10 1 0 0.078455 2.077648 -3.180762 11 1 0 0.078380 -0.265888 -3.180015 12 1 0 -0.840420 -1.538810 -1.227901 13 1 0 1.283383 -0.233629 -1.915795 14 1 0 1.283447 2.046124 -1.916512 15 6 0 -2.560159 1.597915 -2.357134 16 6 0 -2.560200 0.214515 -2.356690 17 6 0 -4.391808 0.906621 -1.259380 18 1 0 -2.254972 2.252175 -3.162266 19 1 0 -2.255051 -0.440282 -3.161400 20 1 0 -5.298998 0.906444 -1.889449 21 1 0 -4.660024 0.906971 -0.199212 22 8 0 -3.601486 2.050552 -1.550403 23 8 0 -3.601552 -0.237542 -1.549665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401916 1.382772 0.000000 4 C 2.922548 2.518483 1.514630 0.000000 5 C 2.518484 2.922551 2.559465 1.557661 0.000000 6 C 1.382772 2.401917 2.732785 2.559464 1.514630 7 H 1.087078 2.167297 3.377784 4.009096 3.491879 8 H 2.167297 1.087078 2.145442 3.491878 4.009098 9 H 3.385366 2.134909 1.088927 2.218836 3.541363 10 H 3.844602 3.387214 2.155768 1.098321 2.203802 11 H 3.387212 3.844601 3.324410 2.203802 1.098321 12 H 2.134909 3.385366 3.814567 3.541363 2.218836 13 H 3.005089 3.499756 3.280718 2.181348 1.098724 14 H 3.499747 3.005082 2.129088 1.098724 2.181348 15 C 3.157497 2.831466 2.301031 2.845736 3.202042 16 C 2.831468 3.157496 3.012521 3.202046 2.845737 17 C 3.694732 3.694728 3.935935 4.822284 4.822284 18 H 3.975474 3.464702 2.518143 2.777566 3.450911 19 H 3.464701 3.975473 3.701210 3.450918 2.777566 20 H 4.756953 4.756949 4.848409 5.638685 5.638684 21 H 3.741887 3.741882 4.301041 5.375479 5.375481 22 O 3.555257 3.067627 2.931949 3.946740 4.375024 23 O 3.067627 3.555251 3.853464 4.375025 3.946741 6 7 8 9 10 6 C 0.000000 7 H 2.145442 0.000000 8 H 3.377784 2.490684 0.000000 9 H 3.814568 4.268869 2.458072 0.000000 10 H 3.324414 4.922953 4.289342 2.505048 0.000000 11 H 2.155768 4.289341 4.922951 4.211499 2.343536 12 H 1.088927 2.458071 4.268869 4.890675 4.211505 13 H 2.129089 3.866782 4.542045 4.223363 2.897239 14 H 3.280712 4.542034 3.866776 2.585971 1.746805 15 C 3.012524 3.898066 3.427722 2.702947 2.805493 16 C 2.301037 3.427725 3.898062 3.751225 3.333596 17 C 3.935942 3.831078 3.831070 4.312005 5.004624 18 H 3.701211 4.831938 4.079406 2.635593 2.340018 19 H 2.518146 4.079404 4.831934 4.484896 3.433016 20 H 4.848416 4.888792 4.888785 5.127936 5.652982 21 H 4.301050 3.608822 3.608812 4.650731 5.719555 22 O 3.853471 4.010684 3.222827 3.069303 4.025018 23 O 2.931955 3.222829 4.010673 4.539927 4.643602 11 12 13 14 15 11 H 0.000000 12 H 2.505050 0.000000 13 H 1.746805 2.585970 0.000000 14 H 2.897245 4.223358 2.279753 0.000000 15 C 3.333584 3.751228 4.280438 3.894656 0.000000 16 C 2.805487 2.702953 3.894657 4.280441 1.383400 17 C 5.004618 4.312016 5.825706 5.825702 2.244524 18 H 3.433000 4.484896 4.500319 3.756962 1.081403 19 H 2.340013 2.635595 3.756961 4.500325 2.212280 20 H 5.652974 5.127946 6.680434 6.680433 2.863232 21 H 5.719550 4.650743 6.290605 6.290599 3.089250 22 O 4.643592 4.539936 5.404900 4.898635 1.392860 23 O 4.025015 3.069312 4.898638 5.404898 2.259515 16 17 18 19 20 16 C 0.000000 17 C 2.244524 0.000000 18 H 2.212279 3.161892 0.000000 19 H 1.081403 3.161892 2.692458 0.000000 20 H 2.863231 1.104528 3.563306 3.563305 0.000000 21 H 3.089250 1.093570 4.046423 4.046423 1.806984 22 O 2.259515 1.420521 2.109942 3.257676 2.074965 23 O 1.392859 1.420521 3.257676 2.109942 2.074965 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062522 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813624 -0.705721 1.466751 2 6 0 0.813620 0.705714 1.466755 3 6 0 1.102831 1.366392 0.286958 4 6 0 2.082746 0.778835 -0.707349 5 6 0 2.082747 -0.778826 -0.707357 6 6 0 1.102839 -1.366393 0.286953 7 1 0 0.370332 -1.245349 2.299836 8 1 0 0.370323 1.245335 2.299842 9 1 0 0.963985 2.445337 0.238367 10 1 0 1.882841 1.171777 -1.713303 11 1 0 1.882835 -1.171760 -1.713313 12 1 0 0.963998 -2.445338 0.238357 13 1 0 3.087789 -1.139873 -0.449036 14 1 0 3.087786 1.139880 -0.449018 15 6 0 -0.755790 0.691700 -0.889929 16 6 0 -0.755791 -0.691700 -0.889931 17 6 0 -2.587460 -0.000001 0.207533 18 1 0 -0.450592 1.346229 -1.694839 19 1 0 -0.450592 -1.346228 -1.694841 20 1 0 -3.494626 -0.000001 -0.422571 21 1 0 -2.855716 -0.000001 1.267690 22 8 0 -1.797161 1.144047 -0.083092 23 8 0 -1.797159 -1.144048 -0.083092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534242 0.9990704 0.9274444 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1477627416 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000022 -0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 0.000000848 -0.000000042 -0.000000219 2 6 0.000000877 -0.000000047 -0.000000500 3 6 0.000000247 -0.000000008 -0.000000371 4 6 -0.000000333 0.000000011 -0.000001048 5 6 -0.000000377 0.000000087 -0.000001014 6 6 0.000000184 -0.000000032 -0.000000507 7 1 0.000001331 0.000000018 -0.000000086 8 1 0.000001361 0.000000017 -0.000000061 9 1 0.000000156 0.000000008 -0.000000409 10 1 -0.000000939 -0.000000031 -0.000000956 11 1 -0.000000934 0.000000010 -0.000000936 12 1 0.000000180 0.000000006 -0.000000406 13 1 -0.000000221 0.000000007 -0.000001599 14 1 -0.000000229 -0.000000017 -0.000001619 15 6 -0.000000519 -0.000000025 0.000000527 16 6 -0.000000416 0.000000001 0.000000611 17 6 0.000000119 -0.000000018 0.000001638 18 1 -0.000000931 0.000000026 0.000000371 19 1 -0.000000921 -0.000000024 0.000000404 20 1 -0.000000205 0.000000006 0.000002115 21 1 0.000000765 0.000000021 0.000001755 22 8 -0.000000027 0.000000022 0.000001210 23 8 -0.000000015 0.000000006 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000015 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 --- -0.02814 0.00048 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01456 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03231 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04418 0.04941 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10319 0.11072 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14698 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26720 0.28151 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32653 Eigenvalues --- 0.32770 0.33124 0.34547 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40527 Eigenvalues --- 0.42061 0.42958 0.43983 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D77 D84 1 -0.54419 -0.54418 0.16002 -0.15990 -0.14217 D90 D5 D11 D47 D17 1 0.14207 0.12526 -0.12526 -0.11899 0.11897 RFO step: Lambda0=2.031708135D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000322 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 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34832 0.00000 0.00000 0.00001 0.00001 4.34832 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R17 4.42199 0.00000 0.00000 -0.00001 -0.00001 4.42199 R18 4.42198 0.00000 0.00000 0.00001 0.00001 4.42199 R19 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R27 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A12 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A15 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A28 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A30 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A31 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A32 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A33 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A34 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A35 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A36 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A37 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A38 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A41 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A51 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A52 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D3 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D6 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D7 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D8 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D9 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D10 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D11 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D14 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D15 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D16 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D17 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55047 D18 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72542 D19 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D20 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D21 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D22 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D23 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D24 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D25 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D26 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D27 3.03987 0.00000 0.00000 0.00000 0.00000 3.03987 D28 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D29 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D30 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D31 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D32 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D33 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D34 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D37 -2.09733 0.00000 0.00000 0.00001 0.00001 -2.09732 D38 -2.16732 0.00000 0.00000 0.00001 0.00001 -2.16732 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D41 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D42 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D45 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D46 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D47 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D48 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D49 1.21343 0.00000 0.00000 0.00000 0.00000 1.21342 D50 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D51 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D52 -0.96152 0.00000 0.00000 0.00000 0.00000 -0.96153 D53 1.55809 0.00000 0.00000 -0.00001 -0.00001 1.55809 D54 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D55 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D56 -1.57371 0.00000 0.00000 0.00000 0.00000 -1.57371 D57 0.61979 0.00000 0.00000 0.00000 0.00000 0.61980 D58 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 D59 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D60 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03987 D61 -1.00144 0.00000 0.00000 0.00000 0.00000 -1.00145 D62 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D63 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D64 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12502 D65 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D66 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D67 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D68 -0.34149 0.00000 0.00000 -0.00001 -0.00001 -0.34149 D69 0.34150 0.00000 0.00000 -0.00001 -0.00001 0.34149 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D72 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D73 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D76 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D77 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.64757 0.00000 0.00000 0.00000 0.00000 0.64757 D80 -1.28041 0.00000 0.00000 0.00001 0.00001 -1.28041 D81 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D82 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D83 -0.18717 0.00000 0.00000 0.00000 0.00000 -0.18717 D84 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D85 -0.64757 0.00000 0.00000 0.00000 0.00000 -0.64757 D86 1.28040 0.00000 0.00000 0.00001 0.00001 1.28041 D87 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D88 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D89 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D90 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D91 -1.78325 0.00000 0.00000 0.00000 0.00000 -1.78325 D92 2.37604 0.00000 0.00000 0.00000 0.00000 2.37604 D93 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D94 1.78324 0.00000 0.00000 0.00000 0.00000 1.78325 D95 -2.37604 0.00000 0.00000 0.00000 0.00000 -2.37604 D96 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.087089D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,15) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(10,18) 2.34 -DE/DX = 0.0 ! ! R18 R(11,19) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7621 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6689 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0005 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3164 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9486 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1906 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4804 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1648 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0581 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9628 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1841 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3238 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9628 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1841 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1648 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0582 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3238 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.669 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0005 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3163 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9486 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1905 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4805 -DE/DX = 0.0 ! ! A31 A(4,10,18) 101.5921 -DE/DX = 0.0 ! ! A32 A(5,11,19) 101.5924 -DE/DX = 0.0 ! ! A33 A(3,15,16) 107.0505 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.5823 -DE/DX = 0.0 ! ! A35 A(3,15,22) 102.2633 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2474 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9511 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.4617 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.0503 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.5821 -DE/DX = 0.0 ! ! A41 A(6,16,23) 102.2634 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2475 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9511 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4618 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5835 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.8904 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.5611 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2923 -DE/DX = 0.0 ! ! A51 A(10,18,15) 104.0152 -DE/DX = 0.0 ! ! A52 A(11,19,16) 104.0152 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8375 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8375 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7558 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2865 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1563 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0244 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0117 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4545 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6774 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2867 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1564 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0245 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0116 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4547 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6772 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5403 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1557 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2716 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1931 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5777 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9951 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.5238 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0916 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.6644 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.0957 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 174.1716 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 57.3789 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.5759 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -64.1568 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 179.0504 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2273 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 53.04 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) -63.7528 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1777 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1679 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1785 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0004 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6539 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1671 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6548 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0004 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) -35.5119 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) 90.1668 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -151.8088 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -31.5396 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.1935 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 69.5242 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -156.155 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.5781 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) -55.0913 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 89.2722 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.9947 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.664 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) -90.167 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) 35.5116 -DE/DX = 0.0 ! ! D58 D(13,5,11,19) 151.8085 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 57.096 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -174.1714 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -57.3786 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.5756 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 64.157 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -179.0502 -DE/DX = 0.0 ! ! D65 D(12,6,16,15) 178.2276 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -53.0397 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 63.7531 -DE/DX = 0.0 ! ! D68 D(4,10,18,15) -19.5657 -DE/DX = 0.0 ! ! D69 D(5,11,19,16) 19.5664 -DE/DX = 0.0 ! ! D70 D(3,15,16,6) -0.0002 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.5768 -DE/DX = 0.0 ! ! D72 D(3,15,16,23) 109.8897 -DE/DX = 0.0 ! ! D73 D(18,15,16,6) 101.5768 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5333 -DE/DX = 0.0 ! ! D76 D(22,15,16,6) -109.8901 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5333 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) -0.0002 -DE/DX = 0.0 ! ! D79 D(3,15,18,10) 37.103 -DE/DX = 0.0 ! ! D80 D(16,15,18,10) -73.3624 -DE/DX = 0.0 ! ! D81 D(22,15,18,10) 140.1068 -DE/DX = 0.0 ! ! D82 D(3,15,22,17) -123.7963 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.7238 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.6203 -DE/DX = 0.0 ! ! D85 D(6,16,19,11) -37.1033 -DE/DX = 0.0 ! ! D86 D(15,16,19,11) 73.3618 -DE/DX = 0.0 ! ! D87 D(23,16,19,11) -140.1071 -DE/DX = 0.0 ! ! D88 D(6,16,23,17) 123.7964 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.7241 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6203 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.1725 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.1369 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.2713 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.1724 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.137 -DE/DX = 0.0 ! ! D96 D(22,17,23,16) -17.2714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990697 0.201208 -0.000062 2 6 0 -0.990660 1.612642 -0.000514 3 6 0 -0.701474 2.272932 -1.180534 4 6 0 0.278386 1.685025 -2.174689 5 6 0 0.278342 0.127364 -2.174194 6 6 0 -0.701546 -0.459853 -1.179658 7 1 0 -1.433974 -0.338138 0.833214 8 1 0 -1.433910 2.152545 0.832416 9 1 0 -0.840290 3.351865 -1.229468 10 1 0 0.078455 2.077648 -3.180762 11 1 0 0.078380 -0.265888 -3.180015 12 1 0 -0.840420 -1.538810 -1.227901 13 1 0 1.283383 -0.233629 -1.915795 14 1 0 1.283447 2.046124 -1.916512 15 6 0 -2.560159 1.597915 -2.357134 16 6 0 -2.560200 0.214515 -2.356690 17 6 0 -4.391808 0.906621 -1.259380 18 1 0 -2.254972 2.252175 -3.162266 19 1 0 -2.255051 -0.440282 -3.161400 20 1 0 -5.298998 0.906444 -1.889449 21 1 0 -4.660024 0.906971 -0.199212 22 8 0 -3.601486 2.050552 -1.550403 23 8 0 -3.601552 -0.237542 -1.549665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401916 1.382772 0.000000 4 C 2.922548 2.518483 1.514630 0.000000 5 C 2.518484 2.922551 2.559465 1.557661 0.000000 6 C 1.382772 2.401917 2.732785 2.559464 1.514630 7 H 1.087078 2.167297 3.377784 4.009096 3.491879 8 H 2.167297 1.087078 2.145442 3.491878 4.009098 9 H 3.385366 2.134909 1.088927 2.218836 3.541363 10 H 3.844602 3.387214 2.155768 1.098321 2.203802 11 H 3.387212 3.844601 3.324410 2.203802 1.098321 12 H 2.134909 3.385366 3.814567 3.541363 2.218836 13 H 3.005089 3.499756 3.280718 2.181348 1.098724 14 H 3.499747 3.005082 2.129088 1.098724 2.181348 15 C 3.157497 2.831466 2.301031 2.845736 3.202042 16 C 2.831468 3.157496 3.012521 3.202046 2.845737 17 C 3.694732 3.694728 3.935935 4.822284 4.822284 18 H 3.975474 3.464702 2.518143 2.777566 3.450911 19 H 3.464701 3.975473 3.701210 3.450918 2.777566 20 H 4.756953 4.756949 4.848409 5.638685 5.638684 21 H 3.741887 3.741882 4.301041 5.375479 5.375481 22 O 3.555257 3.067627 2.931949 3.946740 4.375024 23 O 3.067627 3.555251 3.853464 4.375025 3.946741 6 7 8 9 10 6 C 0.000000 7 H 2.145442 0.000000 8 H 3.377784 2.490684 0.000000 9 H 3.814568 4.268869 2.458072 0.000000 10 H 3.324414 4.922953 4.289342 2.505048 0.000000 11 H 2.155768 4.289341 4.922951 4.211499 2.343536 12 H 1.088927 2.458071 4.268869 4.890675 4.211505 13 H 2.129089 3.866782 4.542045 4.223363 2.897239 14 H 3.280712 4.542034 3.866776 2.585971 1.746805 15 C 3.012524 3.898066 3.427722 2.702947 2.805493 16 C 2.301037 3.427725 3.898062 3.751225 3.333596 17 C 3.935942 3.831078 3.831070 4.312005 5.004624 18 H 3.701211 4.831938 4.079406 2.635593 2.340018 19 H 2.518146 4.079404 4.831934 4.484896 3.433016 20 H 4.848416 4.888792 4.888785 5.127936 5.652982 21 H 4.301050 3.608822 3.608812 4.650731 5.719555 22 O 3.853471 4.010684 3.222827 3.069303 4.025018 23 O 2.931955 3.222829 4.010673 4.539927 4.643602 11 12 13 14 15 11 H 0.000000 12 H 2.505050 0.000000 13 H 1.746805 2.585970 0.000000 14 H 2.897245 4.223358 2.279753 0.000000 15 C 3.333584 3.751228 4.280438 3.894656 0.000000 16 C 2.805487 2.702953 3.894657 4.280441 1.383400 17 C 5.004618 4.312016 5.825706 5.825702 2.244524 18 H 3.433000 4.484896 4.500319 3.756962 1.081403 19 H 2.340013 2.635595 3.756961 4.500325 2.212280 20 H 5.652974 5.127946 6.680434 6.680433 2.863232 21 H 5.719550 4.650743 6.290605 6.290599 3.089250 22 O 4.643592 4.539936 5.404900 4.898635 1.392860 23 O 4.025015 3.069312 4.898638 5.404898 2.259515 16 17 18 19 20 16 C 0.000000 17 C 2.244524 0.000000 18 H 2.212279 3.161892 0.000000 19 H 1.081403 3.161892 2.692458 0.000000 20 H 2.863231 1.104528 3.563306 3.563305 0.000000 21 H 3.089250 1.093570 4.046423 4.046423 1.806984 22 O 2.259515 1.420521 2.109942 3.257676 2.074965 23 O 1.392859 1.420521 3.257676 2.109942 2.074965 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062522 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813624 -0.705721 1.466751 2 6 0 0.813620 0.705714 1.466755 3 6 0 1.102831 1.366392 0.286958 4 6 0 2.082746 0.778835 -0.707349 5 6 0 2.082747 -0.778826 -0.707357 6 6 0 1.102839 -1.366393 0.286953 7 1 0 0.370332 -1.245349 2.299836 8 1 0 0.370323 1.245335 2.299842 9 1 0 0.963985 2.445337 0.238367 10 1 0 1.882841 1.171777 -1.713303 11 1 0 1.882835 -1.171760 -1.713313 12 1 0 0.963998 -2.445338 0.238357 13 1 0 3.087789 -1.139873 -0.449036 14 1 0 3.087786 1.139880 -0.449018 15 6 0 -0.755790 0.691700 -0.889929 16 6 0 -0.755791 -0.691700 -0.889931 17 6 0 -2.587460 -0.000001 0.207533 18 1 0 -0.450592 1.346229 -1.694839 19 1 0 -0.450592 -1.346228 -1.694841 20 1 0 -3.494626 -0.000001 -0.422571 21 1 0 -2.855716 -0.000001 1.267690 22 8 0 -1.797161 1.144047 -0.083092 23 8 0 -1.797159 -1.144048 -0.083092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534242 0.9990704 0.9274444 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 3 2PX -0.00005 -0.00004 0.00004 0.00009 -0.00005 4 2PY -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S -0.00097 -0.00009 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3PX 0.23556 167 3PY 0.00000 0.27449 168 3PZ 0.00000 0.00000 0.33562 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61893 178 2PY 0.00000 0.00000 0.66749 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45391 0.00000 0.00000 0.00000 0.76069 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24767 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58678 37 3PX 0.33970 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60226 79 2PY 0.72574 80 2PZ 0.69717 81 3S 0.58678 82 3PX 0.33970 83 3PY 0.24543 84 3PZ 0.24618 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64391 112 3S 0.48907 113 3PX 0.27373 114 3PY 0.17607 115 3PZ 0.24779 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64391 127 3S 0.48907 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67632 140 2PY 0.53364 141 2PZ 0.77482 142 3S 0.44897 143 3PX 0.18880 144 3PY 0.10122 145 3PZ 0.28845 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01050 149 4XY 0.02513 150 4XZ 0.01633 151 4YZ 0.01270 152 18 H 1S 0.52886 153 2S 0.31107 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.54065 157 2S 0.33334 158 21 H 1S 0.54105 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90462 163 2PY 0.96624 164 2PZ 1.04402 165 3S 1.01131 166 3PX 0.48633 167 3PY 0.56109 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90462 178 2PY 0.96624 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863739 0.513840 -0.040452 -0.030117 -0.024796 0.567560 2 C 0.513840 4.863741 0.567559 -0.024796 -0.030117 -0.040452 3 C -0.040452 0.567559 4.996746 0.371239 -0.035091 -0.023076 4 C -0.030117 -0.024796 0.371239 5.075081 0.329148 -0.035091 5 C -0.024796 -0.030117 -0.035091 0.329148 5.075081 0.371239 6 C 0.567560 -0.040452 -0.023076 -0.035091 0.371239 4.996745 7 H 0.366954 -0.050070 0.005863 -0.000116 0.005622 -0.049076 8 H -0.050070 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361728 -0.053191 0.005215 0.000197 10 H 0.000899 0.003489 -0.037709 0.356911 -0.028744 0.001629 11 H 0.003489 0.000899 0.001629 -0.028744 0.356911 -0.037709 12 H -0.038391 0.007059 0.000197 0.005215 -0.053191 0.361728 13 H -0.005806 0.001827 0.002205 -0.035154 0.368641 -0.034290 14 H 0.001827 -0.005806 -0.034290 0.368641 -0.035154 0.002205 15 C -0.027138 -0.014278 0.108681 -0.016331 -0.008677 -0.005098 16 C -0.014278 -0.027139 -0.005098 -0.008677 -0.016331 0.108681 17 C 0.002094 0.002094 0.001062 0.000003 0.000003 0.001062 18 H 0.001155 -0.000241 -0.025385 -0.002066 0.000177 0.001566 19 H -0.000242 0.001155 0.001566 0.000177 -0.002066 -0.025385 20 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.002495 0.001624 -0.020446 0.000367 0.000172 -0.000063 23 O 0.001624 0.002495 -0.000063 0.000172 0.000367 -0.020445 7 8 9 10 11 12 1 C 0.366954 -0.050070 0.007059 0.000899 0.003489 -0.038391 2 C -0.050070 0.366954 -0.038391 0.003489 0.000899 0.007059 3 C 0.005863 -0.049076 0.361728 -0.037709 0.001629 0.000197 4 C -0.000116 0.005622 -0.053191 0.356911 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.356911 -0.053191 6 C -0.049076 0.005863 0.000197 0.001629 -0.037709 0.361728 7 H 0.612034 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612034 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610156 -0.001211 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001211 0.625247 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625247 -0.001211 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001211 0.610156 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043450 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043450 0.004711 -0.000109 15 C 0.000247 0.000046 -0.008925 -0.005288 0.000464 0.000944 16 C 0.000046 0.000247 0.000944 0.000464 -0.005288 -0.008925 17 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 18 H 0.000012 -0.000105 0.000007 0.007912 -0.000511 -0.000045 19 H -0.000105 0.000012 -0.000045 -0.000511 0.007912 0.000007 20 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000694 13 14 15 16 17 18 1 C -0.005806 0.001827 -0.027138 -0.014278 0.002094 0.001155 2 C 0.001827 -0.005806 -0.014278 -0.027139 0.002094 -0.000241 3 C 0.002205 -0.034290 0.108681 -0.005098 0.001062 -0.025385 4 C -0.035154 0.368641 -0.016331 -0.008677 0.000003 -0.002066 5 C 0.368641 -0.035154 -0.008677 -0.016331 0.000003 0.000177 6 C -0.034290 0.002205 -0.005098 0.108681 0.001062 0.001566 7 H -0.000064 -0.000002 0.000247 0.000046 0.000109 0.000012 8 H -0.000002 -0.000064 0.000046 0.000247 0.000109 -0.000105 9 H -0.000109 -0.000542 -0.008925 0.000944 -0.000074 0.000007 10 H 0.004711 -0.043450 -0.005288 0.000464 -0.000011 0.007912 11 H -0.043450 0.004711 0.000464 -0.005288 -0.000011 -0.000511 12 H -0.000542 -0.000109 0.000944 -0.008925 -0.000074 -0.000045 13 H 0.601474 -0.010679 0.000388 0.002106 0.000000 0.000014 14 H -0.010679 0.601474 0.002106 0.000388 0.000000 -0.000275 15 C 0.000388 0.002106 4.925827 0.511383 -0.062514 0.363412 16 C 0.002106 0.000388 0.511383 4.925827 -0.062514 -0.045551 17 C 0.000000 0.000000 -0.062514 -0.062514 4.653401 0.005511 18 H 0.000014 -0.000275 0.363412 -0.045551 0.005511 0.566951 19 H -0.000275 0.000014 -0.045551 0.363412 0.005511 -0.000242 20 H 0.000000 0.000000 0.005053 0.005053 0.344924 0.000721 21 H 0.000000 0.000000 0.005086 0.005086 0.370048 -0.000316 22 O -0.000001 -0.000024 0.232650 -0.040897 0.265670 -0.034866 23 O -0.000024 -0.000001 -0.040897 0.232650 0.265670 0.002095 19 20 21 22 23 1 C -0.000242 0.000173 -0.000027 0.002495 0.001624 2 C 0.001155 0.000173 -0.000027 0.001624 0.002495 3 C 0.001566 -0.000104 0.000223 -0.020446 -0.000063 4 C 0.000177 0.000003 -0.000003 0.000367 0.000172 5 C -0.002066 0.000003 -0.000003 0.000172 0.000367 6 C -0.025385 -0.000104 0.000223 -0.000063 -0.020445 7 H -0.000105 0.000002 0.000088 -0.000013 0.000455 8 H 0.000012 0.000002 0.000088 0.000455 -0.000013 9 H -0.000045 0.000000 0.000003 0.000694 -0.000014 10 H -0.000511 0.000001 -0.000001 0.000142 -0.000004 11 H 0.007912 0.000001 -0.000001 -0.000004 0.000142 12 H 0.000007 0.000000 0.000003 -0.000014 0.000694 13 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 14 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 15 C -0.045551 0.005053 0.005086 0.232650 -0.040897 16 C 0.363412 0.005053 0.005086 -0.040897 0.232650 17 C 0.005511 0.344924 0.370048 0.265670 0.265670 18 H -0.000242 0.000721 -0.000316 -0.034866 0.002095 19 H 0.566950 0.000721 -0.000316 0.002095 -0.034866 20 H 0.000721 0.685954 -0.067646 -0.050471 -0.050471 21 H -0.000316 -0.067646 0.603074 -0.034081 -0.034081 22 O 0.002095 -0.050471 -0.034081 8.198870 -0.046016 23 O -0.034866 -0.050471 -0.034081 -0.046016 8.198869 Mulliken charges: 1 1 C -0.101593 2 C -0.101593 3 C -0.147908 4 C -0.278294 5 C -0.278294 6 C -0.147908 7 H 0.123298 8 H 0.123298 9 H 0.124724 10 H 0.127345 11 H 0.127345 12 H 0.124724 13 H 0.149026 14 H 0.149027 15 C 0.078410 16 C 0.078410 17 C 0.207925 18 H 0.160069 19 H 0.160069 20 H 0.126014 21 H 0.152578 22 O -0.478337 23 O -0.478337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C 0.021705 3 C -0.023184 4 C -0.001922 5 C -0.001923 6 C -0.023184 15 C 0.238479 16 C 0.238479 17 C 0.486518 22 O -0.478337 23 O -0.478337 Electronic spatial extent (au): = 1485.1503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= -2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= -2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7692 YYY= 0.0000 ZZZ= -0.9040 XYY= 4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= -11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8808 YYYY= -453.5189 ZZZZ= -374.8199 XXXY= 0.0001 XXXZ= -18.8574 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.3961 ZZZY= 0.0000 XXYY= -281.2182 XXZZ= -255.2239 YYZZ= -134.5004 XXYZ= 0.0000 YYXZ= -1.1865 ZZXY= 0.0000 N-N= 6.491477627416D+02 E-N=-2.463403291470D+03 KE= 4.958692905977D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168145 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891302 9 O -10.184983 15.885113 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696604 20 O -0.606735 1.505285 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235647 24 O -0.494693 0.988537 25 O -0.470843 1.372461 26 O -0.453094 1.129713 27 O -0.451443 1.558046 28 O -0.439882 1.455839 29 O -0.408474 1.373781 30 O -0.397518 1.222881 31 O -0.388483 1.335190 32 O -0.379531 1.738073 33 O -0.362682 1.577299 34 O -0.351210 2.030368 35 O -0.345827 1.372141 36 O -0.328501 2.080125 37 O -0.322521 1.474670 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364459 41 O -0.190516 1.731263 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183766 47 V 0.119650 0.934082 48 V 0.130578 1.027787 49 V 0.133834 1.168538 50 V 0.145665 1.769717 51 V 0.154505 1.476264 52 V 0.169648 1.340511 53 V 0.171651 1.165970 54 V 0.175192 1.480693 55 V 0.180017 1.673969 56 V 0.197235 1.280014 57 V 0.202998 1.210213 58 V 0.212508 2.247441 59 V 0.242898 1.377322 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784396 65 V 0.375845 2.420546 66 V 0.435524 1.974860 67 V 0.470780 1.836070 68 V 0.482678 1.849505 69 V 0.487318 1.723753 70 V 0.505736 1.943597 71 V 0.530409 2.089089 72 V 0.534098 2.108782 73 V 0.546822 2.682769 74 V 0.570172 2.010600 75 V 0.573647 2.105148 76 V 0.582500 1.892900 77 V 0.582920 2.333191 78 V 0.605967 2.037509 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396478 83 V 0.691771 2.207453 84 V 0.725479 2.419981 85 V 0.738150 2.502927 86 V 0.747105 2.102212 87 V 0.763058 2.595420 88 V 0.804860 2.689971 89 V 0.813028 2.493354 90 V 0.824739 2.636234 91 V 0.835676 2.550320 92 V 0.847816 2.543839 93 V 0.849114 2.717498 94 V 0.859116 2.467532 95 V 0.866605 2.758926 96 V 0.882300 2.477143 97 V 0.888054 2.763389 98 V 0.891083 2.716573 99 V 0.897251 2.421030 100 V 0.904017 2.640411 101 V 0.919499 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723179 104 V 0.973370 2.502658 105 V 0.985603 2.701803 106 V 1.011355 2.626856 107 V 1.053438 2.444080 108 V 1.076119 2.863416 109 V 1.120432 2.670326 110 V 1.129674 2.448764 111 V 1.140317 2.491334 112 V 1.148109 2.912329 113 V 1.199615 2.731649 114 V 1.202988 2.409996 115 V 1.251520 2.443008 116 V 1.289973 2.614703 117 V 1.314327 3.088205 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415035 2.593790 121 V 1.441400 2.613819 122 V 1.462978 2.614752 123 V 1.486728 2.665686 124 V 1.533139 2.751279 125 V 1.563869 2.815550 126 V 1.584149 2.784679 127 V 1.629001 2.826461 128 V 1.644026 2.794675 129 V 1.679851 2.875083 130 V 1.732425 2.883883 131 V 1.746844 2.873350 132 V 1.759801 3.108724 133 V 1.792162 3.008150 134 V 1.857996 3.081152 135 V 1.870893 3.167637 136 V 1.893815 3.375206 137 V 1.898637 3.266026 138 V 1.944174 3.272836 139 V 1.961285 3.454028 140 V 1.963134 3.439940 141 V 1.988868 3.731240 142 V 2.013164 3.677569 143 V 2.015462 3.676388 144 V 2.023242 3.500488 145 V 2.059259 3.569057 146 V 2.077818 3.498403 147 V 2.098817 3.469748 148 V 2.113565 3.535466 149 V 2.181230 3.674442 150 V 2.183724 3.631553 151 V 2.237845 3.551369 152 V 2.261895 3.625858 153 V 2.278226 3.580940 154 V 2.279628 3.533981 155 V 2.316285 3.724501 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809398 160 V 2.459893 3.794914 161 V 2.464063 3.874412 162 V 2.482329 3.840160 163 V 2.510893 4.035287 164 V 2.550408 3.953409 165 V 2.590777 4.382845 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691907 4.389540 170 V 2.701511 4.314824 171 V 2.754759 4.306827 172 V 2.767590 4.287604 173 V 2.803460 4.638542 174 V 2.888684 4.501862 175 V 2.896748 4.660083 176 V 2.943394 4.756897 177 V 3.132757 4.935423 178 V 3.137585 4.878525 179 V 4.011880 10.923885 180 V 4.124322 10.774096 181 V 4.127734 10.127352 182 V 4.223121 10.317900 183 V 4.288361 10.231836 184 V 4.360765 10.435641 185 V 4.379914 10.329780 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567487 189 V 4.870961 11.529689 Total kinetic energy from orbitals= 4.958692905977D+02 1\1\GINC-CX1-132-1-11\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Mar-2 018\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-0.99069 70494,0.201208027,-0.0000619855\C,-0.9906603611,1.6126423334,-0.000513 7311\C,-0.7014742713,2.2729315278,-1.1805340815\C,0.278386461,1.685025 0258,-2.1746887717\C,0.278341655,0.1273639685,-2.1741937373\C,-0.70154 60254,-0.4598530954,-1.1796583682\H,-1.4339738918,-0.3381384714,0.8332 138943\H,-1.4339102914,2.1525452488,0.8324159802\H,-0.8402900537,3.351 8650071,-1.2294681254\H,0.0784551002,2.0776484967,-3.1807617718\H,0.07 83800737,-0.2658876521,-3.1800154299\H,-0.8404202301,-1.5388102141,-1. 2279007631\H,1.2833833357,-0.2336288049,-1.9157950321\H,1.283446901,2. 0461241456,-1.9165116778\C,-2.5601588131,1.5979148298,-2.3571340836\C, -2.5602001148,0.2145146742,-2.3566896981\C,-4.3918078985,0.9066213556, -1.2593797601\H,-2.2549716845,2.2521753053,-3.1622659278\H,-2.25505077 08,-0.4402822679,-3.1613995691\H,-5.2989976805,0.9064441656,-1.8894494 728\H,-4.6600237647,0.9069705358,-0.1992123049\O,-3.6014863384,2.05055 23024,-1.5504031991\O,-3.6015518971,-0.2375424734,-1.5496653837\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=8.372e-09\RMSF=7.03 8e-07\Dipole=0.0502252,-0.0001391,-0.4264843\Quadrupole=0.3298907,-1.7 111754,1.3812847,-0.0007308,-2.0997123,0.0010585\PG=C01 [X(C9H12O2)]\\ @ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 58 minutes 50.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 15:25:50 2018. 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9906970494,0.201208027,-0.0000619855 C,0,-0.9906603611,1.6126423334,-0.0005137311 C,0,-0.7014742713,2.2729315278,-1.1805340815 C,0,0.278386461,1.6850250258,-2.1746887717 C,0,0.278341655,0.1273639685,-2.1741937373 C,0,-0.7015460254,-0.4598530954,-1.1796583682 H,0,-1.4339738918,-0.3381384714,0.8332138943 H,0,-1.4339102914,2.1525452488,0.8324159802 H,0,-0.8402900537,3.3518650071,-1.2294681254 H,0,0.0784551002,2.0776484967,-3.1807617718 H,0,0.0783800737,-0.2658876521,-3.1800154299 H,0,-0.8404202301,-1.5388102141,-1.2279007631 H,0,1.2833833357,-0.2336288049,-1.9157950321 H,0,1.283446901,2.0461241456,-1.9165116778 C,0,-2.5601588131,1.5979148298,-2.3571340836 C,0,-2.5602001148,0.2145146742,-2.3566896981 C,0,-4.3918078985,0.9066213556,-1.2593797601 H,0,-2.2549716845,2.2521753053,-3.1622659278 H,0,-2.2550507708,-0.4402822679,-3.1613995691 H,0,-5.2989976805,0.9064441656,-1.8894494728 H,0,-4.6600237647,0.9069705358,-0.1992123049 O,0,-3.6014863384,2.0505523024,-1.5504031991 O,0,-3.6015518971,-0.2375424734,-1.5496653837 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.301 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.34 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.34 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5412 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7621 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1309 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5411 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7621 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.131 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6689 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0005 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.3164 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9486 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.1906 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.4804 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8254 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1648 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0581 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9628 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1841 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3238 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9628 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1841 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1648 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0582 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3238 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.669 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0005 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3163 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9486 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1905 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4805 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 101.5921 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 101.5924 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.0505 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.5823 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 102.2633 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.2474 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.9511 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.4617 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.0503 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.5821 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.2634 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.2475 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.9511 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4618 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.5835 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8904 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.8904 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.5611 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.5611 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.2923 calculate D2E/DX2 analytically ! ! A51 A(10,18,15) 104.0152 calculate D2E/DX2 analytically ! ! A52 A(11,19,16) 104.0152 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8375 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8375 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7558 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2865 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1563 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.0244 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0117 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4545 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6774 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2867 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1564 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.0245 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0116 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4547 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -99.6772 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5403 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1557 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.2716 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.1931 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5777 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9951 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -69.5238 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.0916 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 169.6644 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.0957 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 174.1716 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 57.3789 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.5759 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -64.1568 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 179.0504 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -178.2273 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 53.04 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) -63.7528 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.1777 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1679 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1785 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0004 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6539 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1671 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6548 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0004 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -35.5119 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 90.1668 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -151.8088 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -31.5396 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.1935 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 69.5242 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -156.155 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.5781 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -55.0913 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 89.2722 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.9947 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -169.664 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -90.167 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 35.5116 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) 151.8085 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 57.096 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -174.1714 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -57.3786 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -64.5756 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 64.157 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -179.0502 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) 178.2276 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -53.0397 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 63.7531 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,15) -19.5657 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,16) 19.5664 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,6) -0.0002 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -101.5768 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,23) 109.8897 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,6) 101.5768 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.5333 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,6) -109.8901 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5333 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) -0.0002 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,10) 37.103 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,10) -73.3624 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,10) 140.1068 calculate D2E/DX2 analytically ! ! D82 D(3,15,22,17) -123.7963 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.7238 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.6203 calculate D2E/DX2 analytically ! ! D85 D(6,16,19,11) -37.1033 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,11) 73.3618 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,11) -140.1071 calculate D2E/DX2 analytically ! ! D88 D(6,16,23,17) 123.7964 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.7241 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6203 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.1725 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.1369 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.2713 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.1724 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.137 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.2714 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990697 0.201208 -0.000062 2 6 0 -0.990660 1.612642 -0.000514 3 6 0 -0.701474 2.272932 -1.180534 4 6 0 0.278386 1.685025 -2.174689 5 6 0 0.278342 0.127364 -2.174194 6 6 0 -0.701546 -0.459853 -1.179658 7 1 0 -1.433974 -0.338138 0.833214 8 1 0 -1.433910 2.152545 0.832416 9 1 0 -0.840290 3.351865 -1.229468 10 1 0 0.078455 2.077648 -3.180762 11 1 0 0.078380 -0.265888 -3.180015 12 1 0 -0.840420 -1.538810 -1.227901 13 1 0 1.283383 -0.233629 -1.915795 14 1 0 1.283447 2.046124 -1.916512 15 6 0 -2.560159 1.597915 -2.357134 16 6 0 -2.560200 0.214515 -2.356690 17 6 0 -4.391808 0.906621 -1.259380 18 1 0 -2.254972 2.252175 -3.162266 19 1 0 -2.255051 -0.440282 -3.161400 20 1 0 -5.298998 0.906444 -1.889449 21 1 0 -4.660024 0.906971 -0.199212 22 8 0 -3.601486 2.050552 -1.550403 23 8 0 -3.601552 -0.237542 -1.549665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401916 1.382772 0.000000 4 C 2.922548 2.518483 1.514630 0.000000 5 C 2.518484 2.922551 2.559465 1.557661 0.000000 6 C 1.382772 2.401917 2.732785 2.559464 1.514630 7 H 1.087078 2.167297 3.377784 4.009096 3.491879 8 H 2.167297 1.087078 2.145442 3.491878 4.009098 9 H 3.385366 2.134909 1.088927 2.218836 3.541363 10 H 3.844602 3.387214 2.155768 1.098321 2.203802 11 H 3.387212 3.844601 3.324410 2.203802 1.098321 12 H 2.134909 3.385366 3.814567 3.541363 2.218836 13 H 3.005089 3.499756 3.280718 2.181348 1.098724 14 H 3.499747 3.005082 2.129088 1.098724 2.181348 15 C 3.157497 2.831466 2.301031 2.845736 3.202042 16 C 2.831468 3.157496 3.012521 3.202046 2.845737 17 C 3.694732 3.694728 3.935935 4.822284 4.822284 18 H 3.975474 3.464702 2.518143 2.777566 3.450911 19 H 3.464701 3.975473 3.701210 3.450918 2.777566 20 H 4.756953 4.756949 4.848409 5.638685 5.638684 21 H 3.741887 3.741882 4.301041 5.375479 5.375481 22 O 3.555257 3.067627 2.931949 3.946740 4.375024 23 O 3.067627 3.555251 3.853464 4.375025 3.946741 6 7 8 9 10 6 C 0.000000 7 H 2.145442 0.000000 8 H 3.377784 2.490684 0.000000 9 H 3.814568 4.268869 2.458072 0.000000 10 H 3.324414 4.922953 4.289342 2.505048 0.000000 11 H 2.155768 4.289341 4.922951 4.211499 2.343536 12 H 1.088927 2.458071 4.268869 4.890675 4.211505 13 H 2.129089 3.866782 4.542045 4.223363 2.897239 14 H 3.280712 4.542034 3.866776 2.585971 1.746805 15 C 3.012524 3.898066 3.427722 2.702947 2.805493 16 C 2.301037 3.427725 3.898062 3.751225 3.333596 17 C 3.935942 3.831078 3.831070 4.312005 5.004624 18 H 3.701211 4.831938 4.079406 2.635593 2.340018 19 H 2.518146 4.079404 4.831934 4.484896 3.433016 20 H 4.848416 4.888792 4.888785 5.127936 5.652982 21 H 4.301050 3.608822 3.608812 4.650731 5.719555 22 O 3.853471 4.010684 3.222827 3.069303 4.025018 23 O 2.931955 3.222829 4.010673 4.539927 4.643602 11 12 13 14 15 11 H 0.000000 12 H 2.505050 0.000000 13 H 1.746805 2.585970 0.000000 14 H 2.897245 4.223358 2.279753 0.000000 15 C 3.333584 3.751228 4.280438 3.894656 0.000000 16 C 2.805487 2.702953 3.894657 4.280441 1.383400 17 C 5.004618 4.312016 5.825706 5.825702 2.244524 18 H 3.433000 4.484896 4.500319 3.756962 1.081403 19 H 2.340013 2.635595 3.756961 4.500325 2.212280 20 H 5.652974 5.127946 6.680434 6.680433 2.863232 21 H 5.719550 4.650743 6.290605 6.290599 3.089250 22 O 4.643592 4.539936 5.404900 4.898635 1.392860 23 O 4.025015 3.069312 4.898638 5.404898 2.259515 16 17 18 19 20 16 C 0.000000 17 C 2.244524 0.000000 18 H 2.212279 3.161892 0.000000 19 H 1.081403 3.161892 2.692458 0.000000 20 H 2.863231 1.104528 3.563306 3.563305 0.000000 21 H 3.089250 1.093570 4.046423 4.046423 1.806984 22 O 2.259515 1.420521 2.109942 3.257676 2.074965 23 O 1.392859 1.420521 3.257676 2.109942 2.074965 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062522 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813624 -0.705721 1.466751 2 6 0 0.813620 0.705714 1.466755 3 6 0 1.102831 1.366392 0.286958 4 6 0 2.082746 0.778835 -0.707349 5 6 0 2.082747 -0.778826 -0.707357 6 6 0 1.102839 -1.366393 0.286953 7 1 0 0.370332 -1.245349 2.299836 8 1 0 0.370323 1.245335 2.299842 9 1 0 0.963985 2.445337 0.238367 10 1 0 1.882841 1.171777 -1.713303 11 1 0 1.882835 -1.171760 -1.713313 12 1 0 0.963998 -2.445338 0.238357 13 1 0 3.087789 -1.139873 -0.449036 14 1 0 3.087786 1.139880 -0.449018 15 6 0 -0.755790 0.691700 -0.889929 16 6 0 -0.755791 -0.691700 -0.889931 17 6 0 -2.587460 -0.000001 0.207533 18 1 0 -0.450592 1.346229 -1.694839 19 1 0 -0.450592 -1.346228 -1.694841 20 1 0 -3.494626 -0.000001 -0.422571 21 1 0 -2.855716 -0.000001 1.267690 22 8 0 -1.797161 1.144047 -0.083092 23 8 0 -1.797159 -1.144048 -0.083092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534242 0.9990704 0.9274444 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537527012973 -1.333618717754 2.771758013058 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 1.537527012973 -1.333618717754 2.771758013058 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 1.537527012973 -1.333618717754 2.771758013058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537527012973 -1.333618717754 2.771758013058 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537518291156 1.333605713332 2.771764427473 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 1.537518291156 1.333605713332 2.771764427473 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 1.537518291156 1.333605713332 2.771764427473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537518291156 1.333605713332 2.771764427473 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084048129672 2.582106458538 0.542272168648 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 2.084048129672 2.582106458538 0.542272168648 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 2.084048129672 2.582106458538 0.542272168648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084048129672 2.582106458538 0.542272168648 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935819733727 1.471784233782 -1.336696433246 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 3.935819733727 1.471784233782 -1.336696433246 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 3.935819733727 1.471784233782 -1.336696433246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935819733727 1.471784233782 -1.336696433246 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935821201796 -1.471768722179 -1.336710150644 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 3.935821201796 -1.471768722179 -1.336710150644 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 3.935821201796 -1.471768722179 -1.336710150644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935821201796 -1.471768722179 -1.336710150644 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.084063657700 -2.582108326398 0.542261741808 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 2.084063657700 -2.582108326398 0.542261741808 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 2.084063657700 -2.582108326398 0.542261741808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.084063657700 -2.582108326398 0.542261741808 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.699825802793 -2.353368126234 4.346060964800 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 0.699825802793 -2.353368126234 4.346060964800 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.699808254743 2.353342231496 4.346070880910 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 0.699808254743 2.353342231496 4.346070880910 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821668105971 4.621017285704 0.450447835499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821668105971 4.621017285704 0.450447835499 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.558053991543 2.214337045902 -3.237673731084 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 3.558053991543 2.214337045902 -3.237673731084 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.558041810363 -2.214304684572 -3.237691437891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.558041810363 -2.214304684572 -3.237691437891 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821692563605 -4.621019965135 0.450429475662 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.821692563605 -4.621019965135 0.450429475662 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835076336597 -2.154048046331 -0.848555928469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835076336597 -2.154048046331 -0.848555928469 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835070385829 2.154060895043 -0.848520972454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.835070385829 2.154060895043 -0.848520972454 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428235659497 1.307124034150 -1.681722940927 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428235659497 1.307124034150 -1.681722940927 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428235659497 1.307124034150 -1.681722940927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428235659497 1.307124034150 -1.681722940927 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428237206165 -1.307123528218 -1.681726181152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.428237206165 -1.307123528218 -1.681726181152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.428237206165 -1.307123528218 -1.681726181152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428237206165 -1.307123528218 -1.681726181152 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889590565354 -0.000001473411 0.392180530490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.889590565354 -0.000001473411 0.392180530490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.889590565354 -0.000001473411 0.392180530490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889590565354 -0.000001473411 0.392180530490 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.851494547346 2.544004590159 -3.202781166452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.851494547346 2.544004590159 -3.202781166452 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851495105621 -2.544003113243 -3.202784697340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851495105621 -2.544003113243 -3.202784697340 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.603886016586 -0.000002534157 -0.798543201197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.603886016586 -0.000002534157 -0.798543201197 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.396520455570 -0.000002488376 2.395587717719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.396520455570 -0.000002488376 2.395587717719 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396141865844 2.161935664397 -0.157020782293 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.396141865844 2.161935664397 -0.157020782293 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.396141865844 2.161935664397 -0.157020782293 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396141865844 2.161935664397 -0.157020782293 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396139221951 -2.161937054560 -0.157020816800 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.396139221951 -2.161937054560 -0.157020816800 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.396139221951 -2.161937054560 -0.157020816800 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396139221951 -2.161937054560 -0.157020816800 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1477627416 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.72D-13 9.26D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S 0.00008 0.00001 -0.00003 -0.00021 -0.00032 3 2PX -0.00006 -0.00004 0.00004 0.00009 0.00005 4 2PY -0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 6 3S -0.00097 -0.00006 0.00056 0.00021 0.00042 7 3PX 0.00010 0.00002 -0.00004 -0.00015 -0.00041 8 3PY -0.00029 -0.00002 -0.00012 0.00018 0.00110 9 3PZ 0.00032 0.00008 -0.00013 -0.00010 0.00054 10 4XX 0.00008 0.00004 -0.00003 -0.00015 -0.00015 11 4YY 0.00004 0.00003 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00003 0.00002 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S -0.00003 0.00001 -0.00001 -0.00016 0.00014 17 2S -0.00008 0.00002 -0.00003 -0.00021 0.00032 18 2PX 0.00005 -0.00005 0.00004 0.00009 -0.00005 19 2PY -0.00001 0.00001 0.00001 0.00005 0.00002 20 2PZ 0.00002 -0.00002 -0.00004 0.00014 -0.00014 21 3S 0.00096 -0.00013 0.00056 0.00021 -0.00042 22 3PX -0.00010 0.00003 -0.00004 -0.00015 0.00041 23 3PY -0.00029 0.00004 0.00012 -0.00018 0.00110 24 3PZ -0.00032 0.00010 -0.00013 -0.00010 -0.00054 25 4XX -0.00007 0.00005 -0.00003 -0.00015 0.00015 26 4YY -0.00004 0.00004 -0.00001 -0.00013 0.00013 27 4ZZ -0.00003 0.00002 0.00000 -0.00014 0.00013 28 4XY 0.00002 0.00001 -0.00001 0.00004 -0.00008 29 4XZ -0.00001 0.00001 -0.00002 0.00003 -0.00002 30 4YZ 0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S 0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S 0.00010 -0.00009 0.00008 -0.00040 0.00093 33 2PX 0.00003 -0.00004 -0.00004 0.00006 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ -0.00002 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00085 0.00059 -0.00054 0.00143 -0.00418 37 3PX -0.00003 0.00014 0.00018 -0.00077 0.00116 38 3PY 0.00036 -0.00022 0.00038 -0.00028 0.00133 39 3PZ 0.00014 -0.00029 -0.00029 -0.00005 -0.00027 40 4XX -0.00003 0.00002 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ 0.00001 0.00000 0.00002 0.00008 -0.00009 45 4YZ -0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00001 -0.00002 -0.00007 0.00005 47 2S -0.00011 0.00008 -0.00005 -0.00009 0.00007 48 2PX 0.00002 0.00001 0.00004 0.00013 -0.00014 49 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 50 2PZ 0.00002 -0.00002 0.00000 0.00005 0.00002 51 3S 0.00081 -0.00052 0.00003 0.00021 0.00052 52 3PX -0.00042 0.00021 -0.00022 -0.00031 0.00031 53 3PY -0.00016 -0.00006 -0.00017 0.00004 -0.00019 54 3PZ 0.00012 -0.00012 0.00006 -0.00029 0.00052 55 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY -0.00002 0.00002 -0.00003 -0.00005 0.00005 57 4ZZ -0.00001 0.00001 -0.00002 -0.00003 0.00003 58 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 59 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 62 2S 0.00011 0.00007 -0.00005 -0.00009 -0.00007 63 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 64 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 66 3S -0.00085 -0.00045 0.00003 0.00021 -0.00052 67 3PX 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0.368641 -0.034290 14 H 0.001827 -0.005806 -0.034290 0.368641 -0.035154 0.002205 15 C -0.027138 -0.014278 0.108681 -0.016331 -0.008677 -0.005098 16 C -0.014278 -0.027139 -0.005098 -0.008677 -0.016331 0.108681 17 C 0.002094 0.002094 0.001062 0.000003 0.000003 0.001062 18 H 0.001155 -0.000241 -0.025385 -0.002066 0.000177 0.001566 19 H -0.000242 0.001155 0.001566 0.000177 -0.002066 -0.025385 20 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.002495 0.001624 -0.020446 0.000367 0.000172 -0.000063 23 O 0.001624 0.002495 -0.000063 0.000172 0.000367 -0.020445 7 8 9 10 11 12 1 C 0.366954 -0.050070 0.007059 0.000899 0.003489 -0.038391 2 C -0.050070 0.366954 -0.038391 0.003489 0.000899 0.007059 3 C 0.005863 -0.049076 0.361728 -0.037709 0.001629 0.000197 4 C -0.000116 0.005622 -0.053191 0.356911 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.356911 -0.053191 6 C -0.049076 0.005863 0.000197 0.001629 -0.037709 0.361728 7 H 0.612034 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612034 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610155 -0.001211 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001211 0.625246 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625247 -0.001211 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001211 0.610156 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043450 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043450 0.004711 -0.000109 15 C 0.000247 0.000046 -0.008925 -0.005288 0.000464 0.000944 16 C 0.000046 0.000247 0.000944 0.000464 -0.005288 -0.008925 17 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 18 H 0.000012 -0.000105 0.000007 0.007912 -0.000511 -0.000045 19 H -0.000105 0.000012 -0.000045 -0.000511 0.007912 0.000007 20 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 21 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 22 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000694 13 14 15 16 17 18 1 C -0.005806 0.001827 -0.027138 -0.014278 0.002094 0.001155 2 C 0.001827 -0.005806 -0.014278 -0.027139 0.002094 -0.000241 3 C 0.002205 -0.034290 0.108681 -0.005098 0.001062 -0.025385 4 C -0.035154 0.368641 -0.016331 -0.008677 0.000003 -0.002066 5 C 0.368641 -0.035154 -0.008677 -0.016331 0.000003 0.000177 6 C -0.034290 0.002205 -0.005098 0.108681 0.001062 0.001566 7 H -0.000064 -0.000002 0.000247 0.000046 0.000109 0.000012 8 H -0.000002 -0.000064 0.000046 0.000247 0.000109 -0.000105 9 H -0.000109 -0.000542 -0.008925 0.000944 -0.000074 0.000007 10 H 0.004711 -0.043450 -0.005288 0.000464 -0.000011 0.007912 11 H -0.043450 0.004711 0.000464 -0.005288 -0.000011 -0.000511 12 H -0.000542 -0.000109 0.000944 -0.008925 -0.000074 -0.000045 13 H 0.601474 -0.010679 0.000388 0.002106 0.000000 0.000014 14 H -0.010679 0.601474 0.002106 0.000388 0.000000 -0.000275 15 C 0.000388 0.002106 4.925827 0.511383 -0.062514 0.363412 16 C 0.002106 0.000388 0.511383 4.925826 -0.062514 -0.045551 17 C 0.000000 0.000000 -0.062514 -0.062514 4.653401 0.005511 18 H 0.000014 -0.000275 0.363412 -0.045551 0.005511 0.566951 19 H -0.000275 0.000014 -0.045551 0.363412 0.005511 -0.000242 20 H 0.000000 0.000000 0.005053 0.005053 0.344924 0.000721 21 H 0.000000 0.000000 0.005086 0.005086 0.370048 -0.000316 22 O -0.000001 -0.000024 0.232651 -0.040897 0.265670 -0.034866 23 O -0.000024 -0.000001 -0.040897 0.232651 0.265670 0.002095 19 20 21 22 23 1 C -0.000242 0.000173 -0.000027 0.002495 0.001624 2 C 0.001155 0.000173 -0.000027 0.001624 0.002495 3 C 0.001566 -0.000104 0.000223 -0.020446 -0.000063 4 C 0.000177 0.000003 -0.000003 0.000367 0.000172 5 C -0.002066 0.000003 -0.000003 0.000172 0.000367 6 C -0.025385 -0.000104 0.000223 -0.000063 -0.020445 7 H -0.000105 0.000002 0.000088 -0.000013 0.000455 8 H 0.000012 0.000002 0.000088 0.000455 -0.000013 9 H -0.000045 0.000000 0.000003 0.000694 -0.000014 10 H -0.000511 0.000001 -0.000001 0.000142 -0.000004 11 H 0.007912 0.000001 -0.000001 -0.000004 0.000142 12 H 0.000007 0.000000 0.000003 -0.000014 0.000694 13 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 14 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 15 C -0.045551 0.005053 0.005086 0.232651 -0.040897 16 C 0.363412 0.005053 0.005086 -0.040897 0.232651 17 C 0.005511 0.344924 0.370048 0.265670 0.265670 18 H -0.000242 0.000721 -0.000316 -0.034866 0.002095 19 H 0.566950 0.000721 -0.000316 0.002095 -0.034866 20 H 0.000721 0.685954 -0.067646 -0.050471 -0.050471 21 H -0.000316 -0.067646 0.603074 -0.034081 -0.034081 22 O 0.002095 -0.050471 -0.034081 8.198869 -0.046016 23 O -0.034866 -0.050471 -0.034081 -0.046016 8.198869 Mulliken charges: 1 1 C -0.101593 2 C -0.101593 3 C -0.147909 4 C -0.278294 5 C -0.278294 6 C -0.147908 7 H 0.123298 8 H 0.123298 9 H 0.124724 10 H 0.127345 11 H 0.127345 12 H 0.124724 13 H 0.149026 14 H 0.149027 15 C 0.078410 16 C 0.078411 17 C 0.207925 18 H 0.160069 19 H 0.160069 20 H 0.126014 21 H 0.152578 22 O -0.478337 23 O -0.478337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C 0.021705 3 C -0.023184 4 C -0.001922 5 C -0.001922 6 C -0.023184 15 C 0.238479 16 C 0.238480 17 C 0.486518 22 O -0.478337 23 O -0.478337 APT charges: 1 1 C -0.068050 2 C -0.068052 3 C 0.096363 4 C 0.094287 5 C 0.094287 6 C 0.096362 7 H 0.007986 8 H 0.007986 9 H -0.023347 10 H -0.045913 11 H -0.045913 12 H -0.023347 13 H -0.051917 14 H -0.051917 15 C 0.311544 16 C 0.311545 17 C 0.812941 18 H 0.010279 19 H 0.010278 20 H -0.128396 21 H -0.052743 22 O -0.647131 23 O -0.647132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060064 2 C -0.060066 3 C 0.073016 4 C -0.003543 5 C -0.003542 6 C 0.073015 15 C 0.321823 16 C 0.321823 17 C 0.631801 22 O -0.647131 23 O -0.647132 Electronic spatial extent (au): = 1485.1503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= -2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7692 YYY= 0.0000 ZZZ= -0.9040 XYY= 4.0792 XXY= 0.0000 XXZ= 0.4501 XZZ= -11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8808 YYYY= -453.5189 ZZZZ= -374.8199 XXXY= 0.0001 XXXZ= -18.8574 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.3961 ZZZY= 0.0000 XXYY= -281.2182 XXZZ= -255.2238 YYZZ= -134.5004 XXYZ= 0.0000 YYXZ= -1.1865 ZZXY= 0.0000 N-N= 6.491477627416D+02 E-N=-2.463403291388D+03 KE= 4.958692892576D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026201 2 O -19.168145 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871425 19 O -0.607850 1.696588 20 O -0.606735 1.505301 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235647 24 O -0.494693 0.988538 25 O -0.470843 1.372461 26 O -0.453094 1.129711 27 O -0.451443 1.558046 28 O -0.439882 1.455841 29 O -0.408474 1.373781 30 O -0.397518 1.222881 31 O -0.388483 1.335187 32 O -0.379531 1.738076 33 O -0.362682 1.577293 34 O -0.351210 2.030373 35 O -0.345827 1.372141 36 O -0.328501 2.080122 37 O -0.322521 1.474674 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364459 41 O -0.190516 1.731263 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183765 47 V 0.119650 0.934082 48 V 0.130578 1.027787 49 V 0.133834 1.168538 50 V 0.145665 1.769716 51 V 0.154505 1.476264 52 V 0.169648 1.340512 53 V 0.171651 1.165972 54 V 0.175192 1.480691 55 V 0.180017 1.673970 56 V 0.197235 1.280014 57 V 0.202998 1.210213 58 V 0.212508 2.247442 59 V 0.242898 1.377323 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461581 64 V 0.328670 1.784395 65 V 0.375845 2.420546 66 V 0.435524 1.974860 67 V 0.470780 1.836070 68 V 0.482678 1.849505 69 V 0.487318 1.723752 70 V 0.505736 1.943598 71 V 0.530409 2.089083 72 V 0.534098 2.108787 73 V 0.546822 2.682769 74 V 0.570172 2.010600 75 V 0.573647 2.105148 76 V 0.582500 1.892900 77 V 0.582920 2.333192 78 V 0.605967 2.037509 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396478 83 V 0.691771 2.207453 84 V 0.725478 2.419981 85 V 0.738150 2.502927 86 V 0.747105 2.102212 87 V 0.763058 2.595420 88 V 0.804860 2.689971 89 V 0.813028 2.493354 90 V 0.824739 2.636234 91 V 0.835676 2.550320 92 V 0.847816 2.543839 93 V 0.849114 2.717498 94 V 0.859116 2.467531 95 V 0.866605 2.758926 96 V 0.882300 2.477143 97 V 0.888054 2.763389 98 V 0.891083 2.716573 99 V 0.897251 2.421030 100 V 0.904017 2.640410 101 V 0.919499 2.645897 102 V 0.950552 2.581710 103 V 0.962275 2.723179 104 V 0.973370 2.502658 105 V 0.985603 2.701803 106 V 1.011355 2.626857 107 V 1.053438 2.444080 108 V 1.076119 2.863417 109 V 1.120432 2.670325 110 V 1.129674 2.448764 111 V 1.140317 2.491334 112 V 1.148109 2.912330 113 V 1.199615 2.731649 114 V 1.202987 2.409996 115 V 1.251519 2.443008 116 V 1.289973 2.614703 117 V 1.314327 3.088206 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415034 2.593790 121 V 1.441400 2.613819 122 V 1.462977 2.614752 123 V 1.486728 2.665686 124 V 1.533139 2.751279 125 V 1.563869 2.815550 126 V 1.584149 2.784679 127 V 1.629001 2.826461 128 V 1.644026 2.794675 129 V 1.679851 2.875083 130 V 1.732425 2.883883 131 V 1.746844 2.873350 132 V 1.759801 3.108724 133 V 1.792162 3.008150 134 V 1.857996 3.081152 135 V 1.870893 3.167637 136 V 1.893815 3.375206 137 V 1.898637 3.266026 138 V 1.944174 3.272836 139 V 1.961285 3.454028 140 V 1.963134 3.439940 141 V 1.988868 3.731240 142 V 2.013164 3.677569 143 V 2.015462 3.676389 144 V 2.023242 3.500488 145 V 2.059259 3.569057 146 V 2.077818 3.498403 147 V 2.098817 3.469748 148 V 2.113565 3.535466 149 V 2.181230 3.674442 150 V 2.183724 3.631553 151 V 2.237845 3.551369 152 V 2.261895 3.625858 153 V 2.278227 3.580940 154 V 2.279628 3.533981 155 V 2.316285 3.724501 156 V 2.318615 3.591504 157 V 2.372399 3.754121 158 V 2.414593 3.847201 159 V 2.448604 3.809399 160 V 2.459893 3.794914 161 V 2.464063 3.874412 162 V 2.482329 3.840161 163 V 2.510893 4.035287 164 V 2.550408 3.953409 165 V 2.590777 4.382845 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691906 4.389540 170 V 2.701511 4.314824 171 V 2.754759 4.306828 172 V 2.767590 4.287604 173 V 2.803460 4.638542 174 V 2.888684 4.501862 175 V 2.896748 4.660083 176 V 2.943394 4.756896 177 V 3.132757 4.935421 178 V 3.137585 4.878527 179 V 4.011880 10.923885 180 V 4.124322 10.774096 181 V 4.127734 10.127352 182 V 4.223121 10.317900 183 V 4.288361 10.231836 184 V 4.360765 10.435641 185 V 4.379914 10.329780 186 V 4.448625 10.394577 187 V 4.509003 10.502704 188 V 4.603261 10.567487 189 V 4.870961 11.529690 Total kinetic energy from orbitals= 4.958692892576D+02 Exact polarizability: 113.355 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.474 0.000 176.000 16.889 0.000 166.126 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 --- -520.9321 -6.3972 -4.6852 -4.6036 0.0007 0.0009 Low frequencies --- 0.0009 65.8842 111.1201 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840661 6.7624984 5.4540960 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 -- -520.9321 65.8737 111.1194 Red. masses -- 7.0574 3.4204 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 6 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 18 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 21 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8467 162.6231 167.6384 Red. masses -- 4.4020 2.6032 4.6581 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 5 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 6 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 7 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 15 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 19 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 22 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5603 264.5683 391.1464 Red. masses -- 4.1727 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 6 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 7 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 8 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5279 549.2873 582.5755 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.02 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 4 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 5 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 6 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 7 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 8 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 10 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 11 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 14 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 15 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 18 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 19 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 20 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 23 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3790 700.9938 744.6215 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8460 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 4 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 6 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 7 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 8 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 9 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 10 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 11 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 12 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 13 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 15 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 21 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 22 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1984 817.5860 818.3785 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4360 0.9434 26.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 2 6 0.04 0.00 0.02 0.07 0.04 0.08 0.01 0.00 -0.03 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 4 6 0.02 0.02 0.03 0.06 0.02 0.00 -0.04 0.00 0.01 5 6 0.02 -0.02 0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 6 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 7 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 -0.13 0.05 0.00 8 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 0.13 0.05 0.00 9 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 10 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 0.06 0.02 0.00 11 1 -0.19 0.10 0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 12 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 0.02 0.00 0.02 13 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 14 1 0.05 0.10 -0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 15 6 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.38 -0.18 -0.33 0.01 -0.02 0.04 0.40 0.20 0.48 19 1 -0.38 0.18 -0.33 -0.01 -0.02 -0.04 -0.40 0.20 -0.48 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 22 8 0.00 0.01 0.00 -0.03 0.04 0.02 0.01 0.03 -0.01 23 8 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 837.5992 849.3885 866.8323 Red. masses -- 1.9909 1.6201 3.8475 Frc consts -- 0.8229 0.6886 1.7033 IR Inten -- 0.6362 1.7941 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 5 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 6 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 7 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 9 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 10 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 12 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8625 961.4579 961.7343 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1785 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 0.12 -0.04 -0.03 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 4 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 5 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 6 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 7 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 8 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.05 0.11 0.11 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1230 1008.1358 1016.8907 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0249 6.3567 2.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 5 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 6 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 7 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 8 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 10 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 13 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 15 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 18 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 20 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 21 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 22 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9486 1051.8554 1072.3421 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6112 5.3944 82.5902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 2 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 3 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 4 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 5 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 6 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 0.04 -0.01 0.01 7 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 8 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 9 1 0.19 0.16 -0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 10 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 11 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 12 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 13 1 0.04 0.18 -0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 14 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 15 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 16 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 17 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 18 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 19 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 20 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.11 21 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 23 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2124 1111.3748 1163.9656 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4123 4.7889 9.4446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 10 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 11 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 12 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 13 1 -0.01 0.03 0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 14 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 15 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 16 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 19 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 20 1 0.00 -0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 21 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 22 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6599 1191.3272 1198.8551 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2565 0.0072 235.7043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 9 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 10 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 11 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 12 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 13 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 14 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 15 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 18 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 19 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 20 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 21 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5755 1233.9263 1290.5954 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8121 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 8 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 14 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 15 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 19 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0120 1324.0192 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8581 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 5 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 6 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 7 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 8 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 9 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 10 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 12 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.02 -0.06 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 15 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1412 1459.6410 1461.2542 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7882 5.4394 58.7515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 4 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 7 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 8 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 9 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 10 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 11 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 12 1 -0.15 0.05 0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 13 1 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 14 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 20 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5662 1518.1597 1539.0055 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7020 0.8049 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 4 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 5 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 6 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 7 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 8 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 9 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 12 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 15 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 19 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 20 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9747 1573.4686 1613.1453 Red. masses -- 2.6950 1.2344 3.8025 Frc consts -- 3.9088 1.8006 5.8299 IR Inten -- 18.6356 1.2008 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 2 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 5 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 6 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 7 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 8 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 10 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 11 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 13 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 14 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 15 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 16 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 17 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 18 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 19 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 20 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 21 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7185 3016.5007 3032.3284 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6991 36.2150 76.5054 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 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 11 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 14 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 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 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4182 3058.2842 3111.4749 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7202 54.7739 40.9693 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 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 0.01 0.05 -0.04 0.00 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.36 0.13 0.08 0.42 0.15 0.10 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 -0.01 0.00 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3533 3163.3308 3182.8051 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0055 2.4062 29.6851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 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 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 7 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 8 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 9 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6374 3240.2304 3259.6126 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2844 0.3587 8.2291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.20 0.44 -0.51 19 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.20 -0.44 -0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.885991806.420521945.92927 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38774 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.88 189.70 233.98 241.19 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.88 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133063D-72 -72.875944 -167.803062 Total V=0 0.126410D+17 16.101782 37.075723 Vib (Bot) 0.279800D-86 -86.553152 -199.295997 Vib (Bot) 1 0.313258D+01 0.495902 1.141858 Vib (Bot) 2 0.184273D+01 0.265461 0.611247 Vib (Bot) 3 0.154551D+01 0.189072 0.435354 Vib (Bot) 4 0.124214D+01 0.094172 0.216839 Vib (Bot) 5 0.120307D+01 0.080290 0.184875 Vib (Bot) 6 0.845960D+00 -0.072650 -0.167283 Vib (Bot) 7 0.732485D+00 -0.135201 -0.311313 Vib (Bot) 8 0.458610D+00 -0.338556 -0.779555 Vib (Bot) 9 0.303864D+00 -0.517320 -1.191174 Vib (Bot) 10 0.285898D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260891D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265812D+03 2.424574 5.582788 Vib (V=0) 1 0.367223D+01 0.564930 1.300800 Vib (V=0) 2 0.240936D+01 0.381901 0.879360 Vib (V=0) 3 0.212438D+01 0.327232 0.753478 Vib (V=0) 4 0.183900D+01 0.264582 0.609222 Vib (V=0) 5 0.180283D+01 0.255955 0.589359 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645102D+06 5.809629 13.377164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000849 -0.000000117 -0.000000209 2 6 0.000000849 -0.000000041 -0.000000349 3 6 0.000000231 0.000000082 -0.000000489 4 6 -0.000000291 -0.000000031 -0.000001132 5 6 -0.000000403 0.000000051 -0.000001015 6 6 0.000000211 -0.000000034 -0.000000577 7 1 0.000001323 0.000000016 -0.000000062 8 1 0.000001354 0.000000032 -0.000000057 9 1 0.000000154 0.000000015 -0.000000407 10 1 -0.000000941 -0.000000027 -0.000000931 11 1 -0.000000933 0.000000025 -0.000000921 12 1 0.000000179 0.000000011 -0.000000399 13 1 -0.000000217 0.000000015 -0.000001593 14 1 -0.000000213 -0.000000005 -0.000001601 15 6 -0.000000604 -0.000000009 0.000000543 16 6 -0.000000436 -0.000000039 0.000000622 17 6 0.000000155 0.000000016 0.000001588 18 1 -0.000000917 0.000000012 0.000000387 19 1 -0.000000921 -0.000000003 0.000000426 20 1 -0.000000203 -0.000000002 0.000002139 21 1 0.000000759 0.000000015 0.000001772 22 8 0.000000003 0.000000004 0.000001194 23 8 0.000000014 0.000000012 0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000063 RMS 0.000000017 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D75 D84 1 -0.54416 -0.54416 -0.15998 0.15998 -0.14212 D90 D11 D5 D17 D47 1 0.14212 -0.12527 0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 79.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000298 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 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34832 0.00000 0.00000 0.00001 0.00001 4.34832 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R17 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R18 4.42198 0.00000 0.00000 0.00001 0.00001 4.42199 R19 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R27 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A12 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A15 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A28 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A30 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A31 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A32 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A33 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A34 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A35 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A36 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A37 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A38 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A41 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A51 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A52 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D3 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D6 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D7 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D8 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D9 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D10 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D11 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D14 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D15 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D16 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D17 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D18 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72543 D19 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D20 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D21 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D22 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D23 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D24 0.96153 0.00000 0.00000 0.00000 0.00000 0.96153 D25 2.96120 0.00000 0.00000 0.00000 0.00000 2.96120 D26 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D27 3.03987 0.00000 0.00000 0.00000 0.00000 3.03987 D28 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D29 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D30 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D31 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D32 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D33 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D34 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D37 -2.09733 0.00000 0.00000 0.00001 0.00001 -2.09732 D38 -2.16732 0.00000 0.00000 0.00001 0.00001 -2.16732 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D41 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D42 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 -0.61980 0.00000 0.00000 0.00000 0.00000 -0.61980 D45 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D46 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D47 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D48 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D49 1.21343 0.00000 0.00000 0.00000 0.00000 1.21342 D50 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D51 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D52 -0.96152 0.00000 0.00000 0.00000 0.00000 -0.96153 D53 1.55809 0.00000 0.00000 -0.00001 -0.00001 1.55809 D54 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D55 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D56 -1.57371 0.00000 0.00000 0.00000 0.00000 -1.57371 D57 0.61979 0.00000 0.00000 0.00000 0.00000 0.61980 D58 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 D59 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D60 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03987 D61 -1.00144 0.00000 0.00000 0.00000 0.00000 -1.00145 D62 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D63 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D64 -3.12501 0.00000 0.00000 0.00000 0.00000 -3.12502 D65 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D66 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D67 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D68 -0.34149 0.00000 0.00000 -0.00001 -0.00001 -0.34149 D69 0.34150 0.00000 0.00000 -0.00001 -0.00001 0.34149 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D72 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D73 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D76 -1.91794 0.00000 0.00000 0.00000 0.00000 -1.91794 D77 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.64757 0.00000 0.00000 0.00000 0.00000 0.64757 D80 -1.28041 0.00000 0.00000 0.00001 0.00001 -1.28041 D81 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D82 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D83 -0.18717 0.00000 0.00000 0.00000 0.00000 -0.18717 D84 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D85 -0.64757 0.00000 0.00000 0.00000 0.00000 -0.64757 D86 1.28040 0.00000 0.00000 0.00001 0.00001 1.28041 D87 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D88 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D89 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D90 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D91 -1.78325 0.00000 0.00000 0.00000 0.00000 -1.78325 D92 2.37604 0.00000 0.00000 0.00000 0.00000 2.37603 D93 0.30144 0.00000 0.00000 0.00000 0.00000 0.30144 D94 1.78324 0.00000 0.00000 0.00000 0.00000 1.78325 D95 -2.37604 0.00000 0.00000 0.00000 0.00000 -2.37603 D96 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.075185D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,15) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(10,18) 2.34 -DE/DX = 0.0 ! ! R18 R(11,19) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7621 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5411 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6689 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0005 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3164 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9486 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.1906 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.4804 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1648 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0581 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9628 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1841 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3238 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9628 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1841 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1648 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0582 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3238 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.669 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0005 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3163 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9486 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1905 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4805 -DE/DX = 0.0 ! ! A31 A(4,10,18) 101.5921 -DE/DX = 0.0 ! ! A32 A(5,11,19) 101.5924 -DE/DX = 0.0 ! ! A33 A(3,15,16) 107.0505 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.5823 -DE/DX = 0.0 ! ! A35 A(3,15,22) 102.2633 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2474 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9511 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.4617 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.0503 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.5821 -DE/DX = 0.0 ! ! A41 A(6,16,23) 102.2634 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2475 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9511 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4618 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5835 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8904 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.8904 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.5611 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2923 -DE/DX = 0.0 ! ! A51 A(10,18,15) 104.0152 -DE/DX = 0.0 ! ! A52 A(11,19,16) 104.0152 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8375 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8375 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7558 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2865 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1563 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0244 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0117 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4545 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6774 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2867 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1564 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.0245 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0116 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4547 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.6772 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5403 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1557 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2716 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1931 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5777 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9951 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.5238 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.0916 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.6644 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.0957 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 174.1716 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 57.3789 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.5759 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -64.1568 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 179.0504 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2273 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 53.04 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) -63.7528 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1777 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1679 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1785 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0004 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6539 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1671 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6548 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0004 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) -35.5119 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) 90.1668 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -151.8088 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -31.5396 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.1935 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 69.5242 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -156.155 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.5781 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) -55.0913 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 89.2722 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.9947 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.664 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) -90.167 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) 35.5116 -DE/DX = 0.0 ! ! D58 D(13,5,11,19) 151.8085 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 57.096 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -174.1714 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -57.3786 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.5756 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 64.157 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -179.0502 -DE/DX = 0.0 ! ! D65 D(12,6,16,15) 178.2276 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -53.0397 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 63.7531 -DE/DX = 0.0 ! ! D68 D(4,10,18,15) -19.5657 -DE/DX = 0.0 ! ! D69 D(5,11,19,16) 19.5664 -DE/DX = 0.0 ! ! D70 D(3,15,16,6) -0.0002 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.5768 -DE/DX = 0.0 ! ! D72 D(3,15,16,23) 109.8897 -DE/DX = 0.0 ! ! D73 D(18,15,16,6) 101.5768 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0001 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5333 -DE/DX = 0.0 ! ! D76 D(22,15,16,6) -109.8901 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5333 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) -0.0002 -DE/DX = 0.0 ! ! D79 D(3,15,18,10) 37.103 -DE/DX = 0.0 ! ! D80 D(16,15,18,10) -73.3624 -DE/DX = 0.0 ! ! D81 D(22,15,18,10) 140.1068 -DE/DX = 0.0 ! ! D82 D(3,15,22,17) -123.7963 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.7238 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.6203 -DE/DX = 0.0 ! ! D85 D(6,16,19,11) -37.1033 -DE/DX = 0.0 ! ! D86 D(15,16,19,11) 73.3618 -DE/DX = 0.0 ! ! D87 D(23,16,19,11) -140.1071 -DE/DX = 0.0 ! ! D88 D(6,16,23,17) 123.7964 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.7241 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6203 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.1725 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.1369 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.2713 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.1724 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.137 -DE/DX = 0.0 ! ! 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RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 56 minutes 2.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 15:32:51 2018.