Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10021514/Gau-28246.inp" -scrdir="/home/scan-user-1/run/10021514/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28247. 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 18-Oct-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.2894796.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65015 0.85132 -0.01114 C 0.35323 1.61605 -0.80007 C 0.35567 3.01233 -0.80048 C -0.64444 3.78113 -0.01153 C -1.59275 2.98497 0.83532 C -1.59525 1.65135 0.83561 H 0.78598 1.06594 -1.64052 H 0.79076 3.56055 -1.6409 H -2.27912 3.58353 1.43915 H -2.2838 1.05562 1.43974 O -0.71125 4.99317 -0.04842 O -0.72195 -0.36042 -0.0482 C 2.82919 2.30951 -0.25213 H 3.88577 2.30712 0.09275 H 2.87265 2.30934 -1.34998 C 2.06586 1.15351 0.37797 H 2.2265 0.12697 0.09365 C 1.56957 1.60701 1.61649 H 1.16811 0.98315 2.39744 C 2.07112 3.46901 0.37776 H 2.2356 4.49472 0.0927 C 1.57266 3.0181 1.61627 H 1.17396 3.64396 2.39704 Add virtual bond connecting atoms C16 and C2 Dist= 4.02D+00. Add virtual bond connecting atoms C20 and C3 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5001 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2144 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3963 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1295 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(3,20) 2.1306 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5001 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.2144 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3336 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0927 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1114 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5219 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5218 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0772 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4092 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0772 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4111 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0772 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4091 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0772 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.7462 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.4456 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.8053 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0162 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.5656 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.8967 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 120.1359 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 102.472 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 89.8645 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0233 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.1444 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 102.45 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 114.5735 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 97.8864 calculate D2E/DX2 analytically ! ! A15 A(8,3,20) 89.8397 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.7458 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 122.4502 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.8011 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.1433 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 114.7283 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 123.1267 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.1425 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 114.7287 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 123.127 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 105.8108 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 110.286 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 110.2892 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 115.6854 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 115.6841 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.0633 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 90.536 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 100.4221 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 97.6461 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 122.6689 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 107.2224 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.2385 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.596 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.7177 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4577 calculate D2E/DX2 analytically ! ! A40 A(3,20,13) 90.5081 calculate D2E/DX2 analytically ! ! A41 A(3,20,21) 100.4104 calculate D2E/DX2 analytically ! ! A42 A(3,20,22) 97.6229 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 122.6767 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 107.229 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 126.2481 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.7171 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4581 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.597 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -3.4308 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -160.2036 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 106.312 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 175.9434 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 19.1706 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,16) -74.3137 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.4628 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -177.0124 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -175.9224 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 3.6024 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0333 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -155.5295 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 107.2957 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 155.5305 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) -0.0324 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,20) -97.2071 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -107.2542 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,8) 97.183 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,20) 0.0082 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -162.936 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 73.657 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) -55.478 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) -38.6402 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -162.0472 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,18) 68.8178 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,13) 82.2681 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,17) -41.139 calculate D2E/DX2 analytically ! ! D28 D(7,2,16,18) -170.2739 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 3.3755 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -176.0074 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 160.2107 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) -19.1722 calculate D2E/DX2 analytically ! ! D33 D(20,3,4,5) -106.3359 calculate D2E/DX2 analytically ! ! D34 D(20,3,4,11) 74.2812 calculate D2E/DX2 analytically ! ! D35 D(2,3,20,13) 38.6253 calculate D2E/DX2 analytically ! ! D36 D(2,3,20,21) 162.0324 calculate D2E/DX2 analytically ! ! D37 D(2,3,20,22) -68.8342 calculate D2E/DX2 analytically ! ! D38 D(4,3,20,13) 162.9179 calculate D2E/DX2 analytically ! ! D39 D(4,3,20,21) -73.6749 calculate D2E/DX2 analytically ! ! D40 D(4,3,20,22) 55.4585 calculate D2E/DX2 analytically ! ! D41 D(8,3,20,13) -82.2825 calculate D2E/DX2 analytically ! ! D42 D(8,3,20,21) 41.1246 calculate D2E/DX2 analytically ! ! D43 D(8,3,20,22) 170.258 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -3.4261 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 177.04 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) 175.9676 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,9) -3.5662 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -0.0146 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -179.4992 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 179.4798 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) -0.0048 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,2) -174.3758 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -71.6137 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 87.4487 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,2) -54.3688 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 48.3933 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -152.5443 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,2) 69.9454 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) 172.7075 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) -28.2301 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,3) 174.4073 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 71.6764 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -87.4499 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,3) 54.3987 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -48.3321 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 152.5415 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,3) -69.9164 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) -172.6473 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) 28.2264 calculate D2E/DX2 analytically ! ! D70 D(2,16,18,19) 100.7046 calculate D2E/DX2 analytically ! ! D71 D(2,16,18,22) -74.0329 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) -166.3436 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) 18.9189 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) -8.2421 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) 177.0204 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) -0.009 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) 174.7469 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) -174.7556 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0003 calculate D2E/DX2 analytically ! ! D80 D(3,20,22,18) 74.01 calculate D2E/DX2 analytically ! ! D81 D(3,20,22,23) -100.7368 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) -18.9059 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) 166.3473 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) -177.0737 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) 8.1795 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 -0.650155 0.851320 -0.011144 2 6 0 0.353233 1.616051 -0.800070 3 6 0 0.355671 3.012325 -0.800481 4 6 0 -0.644441 3.781127 -0.011533 5 6 0 -1.592750 2.984966 0.835323 6 6 0 -1.595248 1.651353 0.835606 7 1 0 0.785984 1.065935 -1.640518 8 1 0 0.790761 3.560550 -1.640904 9 1 0 -2.279117 3.583530 1.439146 10 1 0 -2.283798 1.055616 1.439738 11 8 0 -0.711249 4.993170 -0.048424 12 8 0 -0.721955 -0.360421 -0.048203 13 6 0 2.829194 2.309513 -0.252131 14 1 0 3.885773 2.307118 0.092753 15 1 0 2.872647 2.309339 -1.349978 16 6 0 2.065863 1.153511 0.377972 17 1 0 2.226496 0.126966 0.093650 18 6 0 1.569566 1.607012 1.616487 19 1 0 1.168114 0.983152 2.397440 20 6 0 2.071116 3.469012 0.377759 21 1 0 2.235603 4.494723 0.092700 22 6 0 1.572662 3.018102 1.616275 23 1 0 1.173957 3.643960 2.397041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487953 0.000000 3 C 2.510912 1.396276 0.000000 4 C 2.929813 2.510916 1.487857 0.000000 5 C 2.481418 2.887090 2.544199 1.500109 0.000000 6 C 1.500080 2.544260 2.887059 2.481454 1.333615 7 H 2.182525 1.093734 2.163161 3.474475 3.933299 8 H 3.474519 2.163217 1.093693 2.182501 3.484842 9 H 3.495973 3.976723 3.504898 2.194466 1.092694 10 H 2.194444 3.504962 3.976693 3.496010 2.136646 11 O 4.142468 3.619810 2.372268 1.214443 2.364516 12 O 1.214432 2.372293 3.619754 4.142436 3.567985 13 C 3.780247 2.628975 2.629249 3.780169 4.603518 14 H 4.764954 3.708577 3.709017 4.765125 5.570018 15 H 4.040845 2.670298 2.670450 4.040730 5.017149 16 C 2.760341 2.129513 2.787238 3.794974 4.116898 17 H 2.968298 2.554452 3.553133 4.648251 4.827513 18 C 2.854368 2.705420 3.047980 3.504148 3.536837 19 H 3.020722 3.359860 3.873539 4.113049 3.750978 20 C 3.795902 2.787807 2.130625 2.761017 3.723920 21 H 4.648953 3.553464 2.555273 2.968962 4.181763 22 C 3.504904 3.048192 2.705884 2.854385 3.260493 23 H 4.114071 3.873954 3.360462 3.021029 3.244673 6 7 8 9 10 6 C 0.000000 7 H 3.484849 0.000000 8 H 3.933341 2.494620 0.000000 9 H 2.136643 5.021699 4.348722 0.000000 10 H 1.092694 4.348752 5.021749 2.527918 0.000000 11 O 3.568011 4.494401 2.616186 2.580341 4.493536 12 O 2.364528 2.616073 4.494332 4.493519 2.580404 13 C 4.603481 2.765649 2.765681 5.529772 5.529680 14 H 5.569870 3.762108 3.762414 6.438002 6.437719 15 H 5.017151 2.446350 2.446307 5.995285 5.995270 16 C 3.723038 2.391665 3.390514 5.090180 4.478446 17 H 4.180907 2.442146 4.106034 5.835987 4.797614 18 C 3.260029 3.393353 3.877299 4.330177 3.896626 19 H 3.243761 4.056844 4.805580 4.423087 3.583035 20 C 4.117734 3.391133 2.392214 4.479306 5.090929 21 H 4.828259 4.106340 2.442464 4.798530 5.836690 22 C 3.537386 3.877695 3.393351 3.897087 4.330681 23 H 3.751941 4.806102 4.056944 3.583983 4.424028 11 12 13 14 15 11 O 0.000000 12 O 5.353602 0.000000 13 C 4.447274 4.447560 0.000000 14 H 5.326107 5.326048 1.111445 0.000000 15 H 4.662757 4.662982 1.098707 1.762924 0.000000 16 C 4.757851 3.200866 1.521856 2.173530 2.229944 17 H 5.685989 2.991827 2.290485 2.739756 2.695241 18 C 4.409094 3.448631 2.360488 2.859498 3.315298 19 H 5.059101 3.370270 3.396858 3.801334 4.325199 20 C 3.200976 4.758912 1.521802 2.173524 2.229881 21 H 2.992040 5.686776 2.290502 2.740196 2.695004 22 C 3.447951 4.410235 2.360490 2.859563 3.315262 23 H 3.369669 5.060511 3.396862 3.801425 4.325149 16 17 18 19 20 16 C 0.000000 17 H 1.077236 0.000000 18 C 1.409217 2.222864 0.000000 19 H 2.216580 2.675944 1.077150 0.000000 20 C 2.315507 3.357697 2.291952 3.327766 0.000000 21 H 3.357661 4.367767 3.332328 4.333877 1.077218 22 C 2.292017 3.332349 1.411093 2.216957 1.409148 23 H 3.327833 4.333901 2.216964 2.660814 2.216529 21 22 23 21 H 0.000000 22 C 2.222877 0.000000 23 H 2.675982 1.077153 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053621 -1.463014 -0.285627 2 6 0 -0.050234 -0.698282 -1.074553 3 6 0 -0.047798 0.697992 -1.074964 4 6 0 -1.047911 1.466793 -0.286016 5 6 0 -1.996219 0.670631 0.560840 6 6 0 -1.998715 -0.662982 0.561123 7 1 0 0.382518 -1.248398 -1.915001 8 1 0 0.387292 1.246218 -1.915387 9 1 0 -2.682587 1.269194 1.164663 10 1 0 -2.687264 -1.258720 1.165255 11 8 0 -1.114720 2.678836 -0.322907 12 8 0 -1.125420 -2.674755 -0.322686 13 6 0 2.425726 -0.004817 -0.526614 14 1 0 3.482305 -0.007211 -0.181730 15 1 0 2.469179 -0.004991 -1.624461 16 6 0 1.662396 -1.160820 0.103489 17 1 0 1.823031 -2.187365 -0.180833 18 6 0 1.166099 -0.707320 1.342004 19 1 0 0.764648 -1.331180 2.122957 20 6 0 1.667647 1.154681 0.103276 21 1 0 1.832132 2.180392 -0.181783 22 6 0 1.169193 0.703770 1.341792 23 1 0 0.770487 1.329628 2.122558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0623347 1.0473586 0.6826836 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.991055532378 -2.764696245379 -0.539756682915 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 -1.991055532378 -2.764696245379 -0.539756682915 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 -1.991055532378 -2.764696245379 -0.539756682915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.991055532378 -2.764696245379 -0.539756682915 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.094928755218 -1.319561796718 -2.030610762028 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.094928755218 -1.319561796718 -2.030610762028 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.094928755218 -1.319561796718 -2.030610762028 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.094928755218 -1.319561796718 -2.030610762028 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.090324794217 1.319013675321 -2.031387439468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.090324794217 1.319013675321 -2.031387439468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.090324794217 1.319013675321 -2.031387439468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.090324794217 1.319013675321 -2.031387439468 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.980264333594 2.771836619888 -0.540491786380 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 -1.980264333594 2.771836619888 -0.540491786380 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 -1.980264333594 2.771836619888 -0.540491786380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.980264333594 2.771836619888 -0.540491786380 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.772306813246 1.267308204759 1.059834127611 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 -3.772306813246 1.267308204759 1.059834127611 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 -3.772306813246 1.267308204759 1.059834127611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.772306813246 1.267308204759 1.059834127611 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.777024301032 -1.252855138205 1.060368920106 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -3.777024301032 -1.252855138205 1.060368920106 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -3.777024301032 -1.252855138205 1.060368920106 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.777024301032 -1.252855138205 1.060368920106 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.722853375854 -2.359129388944 -3.618827310959 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 0.722853375854 -2.359129388944 -3.618827310959 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.731874895922 2.355009778959 -3.619556745246 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 0.731874895922 2.355009778959 -3.619556745246 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.069353837967 2.398428669008 2.200894230348 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 -5.069353837967 2.398428669008 2.200894230348 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.078193868219 -2.378636489174 2.202012948219 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 -5.078193868219 -2.378636489174 2.202012948219 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.106515927314 5.062265798472 -0.610205673149 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.106515927314 5.062265798472 -0.610205673149 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.106515927314 5.062265798472 -0.610205673149 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.106515927314 5.062265798472 -0.610205673149 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.126735099175 -5.054555043472 -0.609788043673 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.126735099175 -5.054555043472 -0.609788043673 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.126735099175 -5.054555043472 -0.609788043673 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.126735099175 -5.054555043472 -0.609788043673 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 4.583957865514 -0.009102874122 -0.995156114500 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 4.583957865514 -0.009102874122 -0.995156114500 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 4.583957865514 -0.009102874122 -0.995156114500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 4.583957865514 -0.009102874122 -0.995156114500 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 6.580602818745 -0.013626353303 -0.343419806886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 6.580602818745 -0.013626353303 -0.343419806886 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 4.666072135564 -0.009431587153 -3.069786280311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 4.666072135564 -0.009431587153 -3.069786280311 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.141473968921 -2.193631807851 0.195565991009 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 50 SP 3 bf 149 - 152 3.141473968921 -2.193631807851 0.195565991009 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 51 SP 1 bf 153 - 156 3.141473968921 -2.193631807851 0.195565991009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.141473968921 -2.193631807851 0.195565991009 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 3.445028693086 -4.133520353791 -0.341724722545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 3.445028693086 -4.133520353791 -0.341724722545 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 2.203607521831 -1.336640251194 2.536020152480 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 C18 Shell 56 SP 3 bf 166 - 169 2.203607521831 -1.336640251194 2.536020152480 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 C18 Shell 57 SP 1 bf 170 - 173 2.203607521831 -1.336640251194 2.536020152480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 2.203607521831 -1.336640251194 2.536020152480 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.444974612221 -2.515565714010 4.011807445136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.444974612221 -2.515565714010 4.011807445136 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 3.151395408009 2.182030954575 0.195163479343 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 C20 Shell 62 SP 3 bf 183 - 186 3.151395408009 2.182030954575 0.195163479343 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 C20 Shell 63 SP 1 bf 187 - 190 3.151395408009 2.182030954575 0.195163479343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 3.151395408009 2.182030954575 0.195163479343 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 3.462228446074 4.120344212012 -0.343519962371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 3.462228446074 4.120344212012 -0.343519962371 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 2.209454888765 1.329933404734 2.535619530540 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 C22 Shell 68 SP 3 bf 200 - 203 2.209454888765 1.329933404734 2.535619530540 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 C22 Shell 69 SP 1 bf 204 - 207 2.209454888765 1.329933404734 2.535619530540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 2.209454888765 1.329933404734 2.535619530540 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 1.456010200498 2.512632711533 4.011053444408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 1.456010200498 2.512632711533 4.011053444408 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 784.5744458958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.523291607 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643699. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.38D-01 1.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.21D-01 1.02D-01. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 3.23D-03 1.00D-02. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 3.07D-05 7.60D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 7.06D-08 2.59D-05. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 7.83D-11 9.37D-07. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 6.98D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-16 Solved reduced A of dimension 404 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13277 -19.13271 -10.27514 -10.27510 -10.22606 Alpha occ. eigenvalues -- -10.22605 -10.21497 -10.21471 -10.21383 -10.20536 Alpha occ. eigenvalues -- -10.20481 -10.20423 -10.20374 -1.03889 -1.03701 Alpha occ. eigenvalues -- -0.88744 -0.83111 -0.77013 -0.72951 -0.72642 Alpha occ. eigenvalues -- -0.67976 -0.62083 -0.58477 -0.57881 -0.55119 Alpha occ. eigenvalues -- -0.53743 -0.49332 -0.48101 -0.46584 -0.46526 Alpha occ. eigenvalues -- -0.44854 -0.41758 -0.40912 -0.40888 -0.40017 Alpha occ. eigenvalues -- -0.39688 -0.39477 -0.39051 -0.38055 -0.36906 Alpha occ. eigenvalues -- -0.32908 -0.28958 -0.25763 -0.25423 -0.24483 Alpha occ. eigenvalues -- -0.24005 Alpha virt. eigenvalues -- -0.08535 -0.03703 -0.01379 0.04613 0.06771 Alpha virt. eigenvalues -- 0.07886 0.11062 0.12118 0.13358 0.13492 Alpha virt. eigenvalues -- 0.15414 0.15501 0.16405 0.17536 0.17763 Alpha virt. eigenvalues -- 0.19255 0.19306 0.21078 0.21741 0.25603 Alpha virt. eigenvalues -- 0.27250 0.29693 0.31689 0.33513 0.35179 Alpha virt. eigenvalues -- 0.36371 0.38193 0.44502 0.45075 0.48126 Alpha virt. eigenvalues -- 0.48246 0.50956 0.51846 0.52336 0.54321 Alpha virt. eigenvalues -- 0.55734 0.56203 0.57237 0.58358 0.60968 Alpha virt. eigenvalues -- 0.62045 0.62885 0.66000 0.66353 0.66859 Alpha virt. eigenvalues -- 0.67893 0.68823 0.73082 0.73822 0.74799 Alpha virt. eigenvalues -- 0.75816 0.77395 0.80065 0.80770 0.81784 Alpha virt. eigenvalues -- 0.82184 0.82712 0.83029 0.83926 0.84699 Alpha virt. eigenvalues -- 0.86285 0.87251 0.88613 0.89269 0.91802 Alpha virt. eigenvalues -- 0.92104 0.93449 0.95927 0.96487 0.98270 Alpha virt. eigenvalues -- 0.99102 1.02985 1.03842 1.05777 1.09557 Alpha virt. eigenvalues -- 1.10286 1.12280 1.15098 1.19440 1.22274 Alpha virt. eigenvalues -- 1.23260 1.25579 1.27153 1.28566 1.36292 Alpha virt. eigenvalues -- 1.39296 1.40492 1.42487 1.42716 1.44266 Alpha virt. eigenvalues -- 1.45123 1.46788 1.49265 1.52285 1.55803 Alpha virt. eigenvalues -- 1.56152 1.65327 1.66106 1.69040 1.69476 Alpha virt. eigenvalues -- 1.76976 1.78445 1.79593 1.83317 1.83928 Alpha virt. eigenvalues -- 1.85455 1.85884 1.89820 1.91564 1.91962 Alpha virt. eigenvalues -- 1.92652 1.93465 1.94703 1.98267 2.00370 Alpha virt. eigenvalues -- 2.02565 2.05831 2.06630 2.08717 2.08823 Alpha virt. eigenvalues -- 2.11757 2.12598 2.15277 2.20553 2.21500 Alpha virt. eigenvalues -- 2.23465 2.23926 2.26824 2.27329 2.31523 Alpha virt. eigenvalues -- 2.32070 2.34317 2.36876 2.41415 2.45152 Alpha virt. eigenvalues -- 2.47333 2.52449 2.57650 2.58263 2.60726 Alpha virt. eigenvalues -- 2.63071 2.63953 2.64375 2.65397 2.67880 Alpha virt. eigenvalues -- 2.68531 2.71601 2.79356 2.84769 2.90595 Alpha virt. eigenvalues -- 2.96413 2.97557 2.98910 3.04774 3.18898 Alpha virt. eigenvalues -- 3.26606 4.02199 4.07225 4.10366 4.20503 Alpha virt. eigenvalues -- 4.26776 4.31537 4.36276 4.41416 4.52832 Alpha virt. eigenvalues -- 4.59363 4.63106 4.69386 4.94658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13277 -19.13271 -10.27514 -10.27510 -10.22606 1 1 C 1S -0.00006 0.00003 0.98248 0.14471 0.00001 2 2S 0.00020 0.00012 0.04926 0.00683 -0.00007 3 2PX 0.00003 -0.00001 0.00008 -0.00001 -0.00022 4 2PY 0.00002 0.00002 -0.00054 -0.00017 -0.00006 5 2PZ 0.00002 0.00000 0.00014 0.00001 0.00005 6 3S -0.00213 -0.00063 -0.01588 0.00103 0.00081 7 3PX 0.00052 0.00006 -0.00139 -0.00007 0.00021 8 3PY 0.00677 -0.00106 -0.01102 0.00178 -0.00207 9 3PZ 0.00008 -0.00017 -0.00064 0.00029 -0.00058 10 4XX -0.00007 0.00002 -0.00903 -0.00144 -0.00013 11 4YY -0.00105 0.00006 -0.00786 -0.00135 -0.00005 12 4ZZ -0.00010 0.00004 -0.00900 -0.00147 -0.00006 13 4XY -0.00006 0.00000 0.00010 0.00001 -0.00002 14 4XZ -0.00004 0.00003 -0.00002 -0.00008 0.00000 15 4YZ -0.00002 0.00000 0.00005 0.00002 -0.00005 16 2 C 1S 0.00006 0.00001 0.00179 0.00028 -0.00016 17 2S 0.00033 0.00000 -0.00051 -0.00001 -0.00117 18 2PX 0.00005 -0.00004 0.00009 0.00013 0.00002 19 2PY 0.00004 0.00010 0.00002 -0.00015 0.00009 20 2PZ 0.00005 0.00002 -0.00006 -0.00005 0.00000 21 3S -0.00352 0.00196 0.01103 -0.00364 0.00835 22 3PX 0.00098 -0.00013 -0.00366 0.00065 0.00235 23 3PY -0.00158 0.00085 0.00235 -0.00149 0.00232 24 3PZ -0.00152 0.00038 0.00364 -0.00078 0.00199 25 4XX 0.00003 0.00002 -0.00027 -0.00005 -0.00003 26 4YY -0.00001 0.00004 -0.00028 -0.00004 -0.00029 27 4ZZ 0.00009 0.00003 -0.00029 -0.00005 -0.00016 28 4XY 0.00000 0.00002 -0.00020 -0.00001 -0.00002 29 4XZ 0.00004 0.00001 0.00002 -0.00001 0.00019 30 4YZ 0.00001 0.00001 0.00011 0.00000 0.00004 31 3 C 1S 0.00000 0.00006 -0.00025 0.00180 0.00014 32 2S -0.00002 0.00033 0.00014 -0.00050 0.00106 33 2PX -0.00004 0.00004 0.00010 0.00012 0.00000 34 2PY -0.00010 -0.00004 0.00015 0.00003 0.00011 35 2PZ 0.00002 0.00005 -0.00003 -0.00008 0.00000 36 3S 0.00209 -0.00344 -0.00666 0.00952 -0.00787 37 3PX -0.00017 0.00098 0.00169 -0.00333 -0.00228 38 3PY -0.00091 0.00154 0.00210 -0.00181 0.00235 39 3PZ 0.00044 -0.00150 -0.00180 0.00326 -0.00181 40 4XX 0.00002 0.00003 0.00003 -0.00028 0.00003 41 4YY 0.00004 -0.00001 0.00004 -0.00028 0.00026 42 4ZZ 0.00002 0.00009 0.00003 -0.00029 0.00014 43 4XY -0.00002 0.00000 -0.00005 0.00019 -0.00001 44 4XZ 0.00001 0.00004 -0.00001 0.00002 -0.00016 45 4YZ -0.00001 -0.00001 0.00003 -0.00011 0.00004 46 4 C 1S 0.00003 -0.00006 -0.14491 0.98245 -0.00001 47 2S 0.00012 0.00021 -0.00767 0.04914 0.00007 48 2PX -0.00001 0.00003 -0.00004 0.00008 0.00021 49 2PY -0.00002 -0.00002 0.00001 0.00057 -0.00006 50 2PZ 0.00000 0.00002 -0.00003 0.00014 -0.00004 51 3S -0.00055 -0.00215 0.00557 -0.01491 -0.00081 52 3PX 0.00005 0.00050 0.00031 -0.00131 -0.00029 53 3PY 0.00131 -0.00672 -0.00488 0.01004 -0.00183 54 3PZ -0.00018 0.00007 0.00046 -0.00053 0.00059 55 4XX 0.00002 -0.00006 0.00122 -0.00907 0.00013 56 4YY 0.00010 -0.00104 0.00097 -0.00791 0.00005 57 4ZZ 0.00004 -0.00010 0.00119 -0.00905 0.00006 58 4XY -0.00001 0.00006 0.00002 -0.00010 -0.00002 59 4XZ 0.00003 -0.00003 -0.00007 -0.00005 0.00000 60 4YZ 0.00000 0.00002 0.00000 -0.00005 -0.00005 61 5 C 1S 0.00001 0.00002 -0.00025 0.00192 -0.00006 62 2S 0.00000 0.00020 0.00017 -0.00044 0.00000 63 2PX 0.00002 0.00000 -0.00003 -0.00013 -0.00005 64 2PY -0.00010 -0.00005 0.00013 0.00000 -0.00002 65 2PZ -0.00002 0.00000 0.00004 0.00017 0.00003 66 3S 0.00228 -0.00250 -0.00771 0.00914 -0.00108 67 3PX 0.00049 -0.00136 -0.00252 0.00390 -0.00019 68 3PY -0.00075 0.00177 0.00249 -0.00252 0.00042 69 3PZ -0.00038 0.00111 0.00198 -0.00318 0.00022 70 4XX 0.00002 -0.00001 0.00002 -0.00026 -0.00002 71 4YY 0.00005 -0.00008 0.00008 -0.00031 -0.00004 72 4ZZ 0.00002 0.00001 0.00005 -0.00033 -0.00004 73 4XY 0.00001 -0.00001 0.00004 -0.00016 -0.00003 74 4XZ 0.00001 0.00005 -0.00003 0.00003 0.00001 75 4YZ -0.00002 0.00001 -0.00005 0.00019 0.00000 76 6 C 1S 0.00002 0.00001 0.00191 0.00031 0.00007 77 2S 0.00020 0.00001 -0.00047 0.00004 0.00001 78 2PX 0.00000 0.00002 -0.00011 -0.00006 0.00006 79 2PY 0.00005 0.00010 0.00004 -0.00013 -0.00002 80 2PZ 0.00000 -0.00002 0.00015 0.00008 -0.00003 81 3S -0.00259 0.00218 0.01097 -0.00475 0.00106 82 3PX -0.00138 0.00044 0.00448 -0.00129 0.00020 83 3PY -0.00180 0.00068 0.00311 -0.00165 0.00046 84 3PZ 0.00113 -0.00034 -0.00362 0.00098 -0.00024 85 4XX -0.00001 0.00002 -0.00025 -0.00005 0.00003 86 4YY -0.00009 0.00005 -0.00032 -0.00001 0.00004 87 4ZZ 0.00001 0.00002 -0.00033 -0.00005 0.00005 88 4XY 0.00001 -0.00001 0.00016 0.00001 -0.00002 89 4XZ 0.00005 0.00002 0.00004 -0.00002 -0.00001 90 4YZ -0.00001 0.00002 -0.00020 -0.00001 0.00000 91 7 H 1S -0.00005 -0.00001 0.00006 0.00000 -0.00031 92 2S -0.00058 0.00008 0.00100 -0.00015 -0.00009 93 8 H 1S -0.00001 -0.00005 -0.00002 0.00006 0.00030 94 2S 0.00010 -0.00058 -0.00043 0.00092 0.00008 95 9 H 1S 0.00001 -0.00009 -0.00009 0.00012 -0.00001 96 2S 0.00010 -0.00081 -0.00071 0.00148 -0.00007 97 10 H 1S -0.00009 0.00001 0.00014 -0.00005 0.00002 98 2S -0.00081 0.00007 0.00162 -0.00026 0.00007 99 11 O 1S -0.01899 0.99245 -0.00006 -0.00001 -0.00007 100 2S -0.00035 0.02520 -0.00040 0.00097 -0.00034 101 2PX 0.00000 0.00007 0.00001 -0.00003 0.00000 102 2PY 0.00003 -0.00115 -0.00003 0.00007 0.00003 103 2PZ 0.00000 0.00003 0.00002 -0.00003 0.00002 104 3S -0.00128 0.01730 0.00302 -0.00706 0.00222 105 3PX -0.00003 0.00013 0.00000 0.00008 0.00011 106 3PY 0.00027 -0.00247 -0.00078 0.00275 -0.00058 107 3PZ 0.00002 0.00009 -0.00008 0.00003 -0.00010 108 4XX 0.00025 -0.00847 -0.00027 0.00068 -0.00019 109 4YY 0.00020 -0.00781 -0.00010 -0.00005 -0.00017 110 4ZZ 0.00025 -0.00847 -0.00027 0.00070 -0.00021 111 4XY 0.00001 -0.00004 0.00000 -0.00001 -0.00004 112 4XZ -0.00001 0.00001 0.00000 0.00007 0.00000 113 4YZ 0.00000 -0.00003 0.00001 0.00001 0.00002 114 12 O 1S 0.99245 0.01905 0.00001 -0.00006 0.00008 115 2S 0.02520 0.00061 0.00104 -0.00011 0.00039 116 2PX 0.00007 0.00000 -0.00004 0.00000 0.00000 117 2PY 0.00115 0.00002 -0.00007 0.00001 0.00004 118 2PZ 0.00003 0.00000 -0.00003 0.00001 -0.00003 119 3S 0.01733 -0.00062 -0.00763 0.00085 -0.00253 120 3PX 0.00014 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0.29978 136 3PY 0.26011 137 3PZ 0.32146 138 4XX 0.00527 139 4YY -0.00773 140 4ZZ 0.00962 141 4XY 0.00834 142 4XZ 0.00541 143 4YZ 0.00701 144 14 H 1S 0.51495 145 2S 0.30868 146 15 H 1S 0.52739 147 2S 0.31608 148 16 C 1S 1.99277 149 2S 0.70979 150 2PX 0.56294 151 2PY 0.74864 152 2PZ 0.69482 153 3S 0.61595 154 3PX 0.30784 155 3PY 0.23630 156 3PZ 0.26488 157 4XX -0.01614 158 4YY 0.01397 159 4ZZ -0.00699 160 4XY 0.00557 161 4XZ 0.00648 162 4YZ 0.00852 163 17 H 1S 0.52932 164 2S 0.30142 165 18 C 1S 1.99210 166 2S 0.70944 167 2PX 0.61037 168 2PY 0.74764 169 2PZ 0.71086 170 3S 0.52746 171 3PX 0.38760 172 3PY 0.20206 173 3PZ 0.20274 174 4XX -0.01904 175 4YY 0.00243 176 4ZZ 0.00235 177 4XY 0.00651 178 4XZ 0.00555 179 4YZ 0.01173 180 19 H 1S 0.53046 181 2S 0.31670 182 20 C 1S 1.99277 183 2S 0.70983 184 2PX 0.56283 185 2PY 0.74869 186 2PZ 0.69485 187 3S 0.61586 188 3PX 0.30822 189 3PY 0.23589 190 3PZ 0.26488 191 4XX -0.01616 192 4YY 0.01395 193 4ZZ -0.00699 194 4XY 0.00559 195 4XZ 0.00648 196 4YZ 0.00853 197 21 H 1S 0.52932 198 2S 0.30141 199 22 C 1S 1.99210 200 2S 0.70944 201 2PX 0.61035 202 2PY 0.74767 203 2PZ 0.71087 204 3S 0.52745 205 3PX 0.38763 206 3PY 0.20199 207 3PZ 0.20277 208 4XX -0.01907 209 4YY 0.00247 210 4ZZ 0.00235 211 4XY 0.00650 212 4XZ 0.00554 213 4YZ 0.01175 214 23 H 1S 0.53046 215 2S 0.31669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.386667 0.347440 -0.005052 -0.016978 -0.017057 0.378439 2 C 0.347440 5.486130 0.283232 -0.005021 0.002615 -0.114243 3 C -0.005052 0.283232 5.486033 0.347567 -0.114250 0.002615 4 C -0.016978 -0.005021 0.347567 4.386539 0.378443 -0.017058 5 C -0.017057 0.002615 -0.114250 0.378443 5.239813 0.423822 6 C 0.378439 -0.114243 0.002615 -0.017058 0.423822 5.239842 7 H -0.026457 0.344452 -0.031469 0.001963 -0.000445 0.005804 8 H 0.001964 -0.031488 0.344452 -0.026450 0.005806 -0.000445 9 H 0.003263 -0.000820 0.007166 -0.032088 0.338787 -0.034159 10 H -0.032096 0.007165 -0.000820 0.003262 -0.034147 0.338788 11 O -0.000038 0.005679 -0.075134 0.522539 -0.066539 0.005952 12 O 0.522568 -0.075121 0.005676 -0.000038 0.005948 -0.066531 13 C 0.001841 -0.030424 -0.030386 0.001831 0.000122 0.000121 14 H -0.000035 0.003635 0.003633 -0.000035 -0.000001 -0.000001 15 H 0.000350 -0.003200 -0.003202 0.000350 -0.000005 -0.000005 16 C -0.008180 0.114141 -0.035001 -0.000437 -0.001312 -0.000786 17 H -0.001988 -0.018493 0.002742 -0.000011 -0.000040 0.000175 18 C -0.007556 -0.007307 -0.039422 -0.002353 0.001204 0.003918 19 H 0.001667 -0.000142 -0.000324 -0.000072 0.000138 0.000231 20 C -0.000436 -0.034940 0.114033 -0.008159 -0.000776 -0.001308 21 H -0.000011 0.002734 -0.018458 -0.001984 0.000174 -0.000040 22 C -0.002347 -0.039353 -0.007188 -0.007544 0.003892 0.001196 23 H -0.000072 -0.000324 -0.000137 0.001663 0.000229 0.000137 7 8 9 10 11 12 1 C -0.026457 0.001964 0.003263 -0.032096 -0.000038 0.522568 2 C 0.344452 -0.031488 -0.000820 0.007165 0.005679 -0.075121 3 C -0.031469 0.344452 0.007166 -0.000820 -0.075134 0.005676 4 C 0.001963 -0.026450 -0.032088 0.003262 0.522539 -0.000038 5 C -0.000445 0.005806 0.338787 -0.034147 -0.066539 0.005948 6 C 0.005804 -0.000445 -0.034159 0.338788 0.005952 -0.066531 7 H 0.555940 -0.006739 0.000016 -0.000148 -0.000060 0.001790 8 H -0.006739 0.555934 -0.000148 0.000016 0.001785 -0.000060 9 H 0.000016 -0.000148 0.563856 -0.006955 0.002506 -0.000070 10 H -0.000148 0.000016 -0.006955 0.563859 -0.000070 0.002505 11 O -0.000060 0.001785 0.002506 -0.000070 8.100002 0.000000 12 O 0.001790 -0.000060 -0.000070 0.002505 0.000000 8.099868 13 C -0.003411 -0.003401 0.000001 0.000001 0.000214 0.000214 14 H 0.000064 0.000064 0.000000 0.000000 -0.000002 -0.000002 15 H 0.001588 0.001588 0.000000 0.000000 0.000002 0.000002 16 C -0.010299 0.000504 0.000013 -0.000062 -0.000016 -0.004259 17 H -0.000206 -0.000096 0.000000 -0.000004 0.000000 0.004568 18 C 0.000508 0.001056 0.000054 -0.000114 0.000204 -0.002877 19 H -0.000086 0.000008 -0.000007 0.000132 0.000000 0.000178 20 C 0.000507 -0.010250 -0.000062 0.000013 -0.004264 -0.000016 21 H -0.000096 -0.000200 -0.000004 0.000000 0.004565 0.000000 22 C 0.001055 0.000500 -0.000113 0.000053 -0.002879 0.000203 23 H 0.000008 -0.000085 0.000132 -0.000007 0.000179 0.000000 13 14 15 16 17 18 1 C 0.001841 -0.000035 0.000350 -0.008180 -0.001988 -0.007556 2 C -0.030424 0.003635 -0.003200 0.114141 -0.018493 -0.007307 3 C -0.030386 0.003633 -0.003202 -0.035001 0.002742 -0.039422 4 C 0.001831 -0.000035 0.000350 -0.000437 -0.000011 -0.002353 5 C 0.000122 -0.000001 -0.000005 -0.001312 -0.000040 0.001204 6 C 0.000121 -0.000001 -0.000005 -0.000786 0.000175 0.003918 7 H -0.003411 0.000064 0.001588 -0.010299 -0.000206 0.000508 8 H -0.003401 0.000064 0.001588 0.000504 -0.000096 0.001056 9 H 0.000001 0.000000 0.000000 0.000013 0.000000 0.000054 10 H 0.000001 0.000000 0.000000 -0.000062 -0.000004 -0.000114 11 O 0.000214 -0.000002 0.000002 -0.000016 0.000000 0.000204 12 O 0.000214 -0.000002 0.000002 -0.004259 0.004568 -0.002877 13 C 5.124789 0.343002 0.365922 0.358634 -0.039427 -0.066174 14 H 0.343002 0.558898 -0.034069 -0.024370 -0.000013 -0.001191 15 H 0.365922 -0.034069 0.574115 -0.033834 -0.001062 0.005022 16 C 0.358634 -0.024370 -0.033834 5.071361 0.366170 0.512306 17 H -0.039427 -0.000013 -0.001062 0.366170 0.547559 -0.037446 18 C -0.066174 -0.001191 0.005022 0.512306 -0.037446 4.924956 19 H 0.006258 -0.000185 -0.000107 -0.050615 -0.003322 0.373628 20 C 0.358660 -0.024374 -0.033830 -0.069664 0.004907 -0.049955 21 H -0.039440 -0.000011 -0.001064 0.004906 -0.000133 0.006971 22 C -0.066163 -0.001194 0.005021 -0.049938 0.006970 0.531285 23 H 0.006259 -0.000185 -0.000107 0.006084 -0.000104 -0.046915 19 20 21 22 23 1 C 0.001667 -0.000436 -0.000011 -0.002347 -0.000072 2 C -0.000142 -0.034940 0.002734 -0.039353 -0.000324 3 C -0.000324 0.114033 -0.018458 -0.007188 -0.000137 4 C -0.000072 -0.008159 -0.001984 -0.007544 0.001663 5 C 0.000138 -0.000776 0.000174 0.003892 0.000229 6 C 0.000231 -0.001308 -0.000040 0.001196 0.000137 7 H -0.000086 0.000507 -0.000096 0.001055 0.000008 8 H 0.000008 -0.010250 -0.000200 0.000500 -0.000085 9 H -0.000007 -0.000062 -0.000004 -0.000113 0.000132 10 H 0.000132 0.000013 0.000000 0.000053 -0.000007 11 O 0.000000 -0.004264 0.004565 -0.002879 0.000179 12 O 0.000178 -0.000016 0.000000 0.000203 0.000000 13 C 0.006258 0.358660 -0.039440 -0.066163 0.006259 14 H -0.000185 -0.024374 -0.000011 -0.001194 -0.000185 15 H -0.000107 -0.033830 -0.001064 0.005021 -0.000107 16 C -0.050615 -0.069664 0.004906 -0.049938 0.006084 17 H -0.003322 0.004907 -0.000133 0.006970 -0.000104 18 C 0.373628 -0.049955 0.006971 0.531285 -0.046915 19 H 0.563882 0.006085 -0.000104 -0.046904 -0.003179 20 C 0.006085 5.071087 0.366178 0.512400 -0.050616 21 H -0.000104 0.366178 0.547516 -0.037443 -0.003322 22 C -0.046904 0.512400 -0.037443 4.924672 0.373634 23 H -0.003179 -0.050616 -0.003322 0.373634 0.563880 Mulliken charges: 1 1 C 0.474104 2 C -0.236349 3 C -0.236307 4 C 0.474073 5 C -0.166421 6 C -0.166462 7 H 0.165719 8 H 0.165685 9 H 0.158632 10 H 0.158628 11 O -0.494626 12 O -0.494549 13 C -0.289042 14 H 0.176371 15 H 0.156527 16 C -0.145348 17 H 0.169254 18 C -0.099803 19 H 0.152838 20 C -0.145218 21 H 0.169264 22 C -0.099817 23 H 0.152848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.474104 2 C -0.070630 3 C -0.070622 4 C 0.474073 5 C -0.007789 6 C -0.007834 11 O -0.494626 12 O -0.494549 13 C 0.043856 16 C 0.023906 18 C 0.053035 20 C 0.024046 22 C 0.053031 APT charges: 1 1 C -0.443310 2 C -0.520200 3 C -0.520187 4 C -0.443153 5 C -0.502263 6 C -0.502191 7 H 0.511729 8 H 0.511680 9 H 0.622958 10 H 0.622946 11 O 0.254618 12 O 0.254907 13 C -1.016274 14 H 0.635251 15 H 0.434223 16 C -0.476860 17 H 0.536690 18 C -0.502940 19 H 0.492540 20 C -0.476539 21 H 0.536697 22 C -0.502985 23 H 0.492665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.443310 2 C -0.008471 3 C -0.008507 4 C -0.443153 5 C 0.120695 6 C 0.120756 11 O 0.254618 12 O 0.254907 13 C 0.053199 16 C 0.059830 18 C -0.010400 20 C 0.060158 22 C -0.010320 Electronic spatial extent (au): = 1833.1259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5031 Y= -0.0055 Z= 0.7039 Tot= 2.6002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1826 YY= -90.7760 ZZ= -69.9182 XY= -0.0421 XZ= -5.2262 YZ= 0.0114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4430 YY= -14.1504 ZZ= 6.7074 XY= -0.0421 XZ= -5.2262 YZ= 0.0114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7795 YYY= -0.1511 ZZZ= -1.5840 XYY= 26.5801 XXY= 0.1211 XXZ= -0.1200 XZZ= -3.4613 YZZ= 0.0071 YYZ= 8.2696 XYZ= 0.0162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.0313 YYYY= -1094.5396 ZZZZ= -367.2376 XXXY= -0.0963 XXXZ= -34.4000 YYYX= -0.1955 YYYZ= 0.0890 ZZZX= -10.4580 ZZZY= 0.0223 XXYY= -343.0199 XXZZ= -239.9446 YYZZ= -206.0111 XXYZ= 0.0085 YYXZ= -14.0053 ZZXY= 0.0523 N-N= 7.845744458958D+02 E-N=-2.907995718819D+03 KE= 5.703060244448D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132765 29.025265 2 O -19.132713 29.025327 3 O -10.275139 15.887206 4 O -10.275101 15.886411 5 O -10.226065 15.889775 6 O -10.226053 15.886591 7 O -10.214967 15.884929 8 O -10.214711 15.872220 9 O -10.213834 15.887399 10 O -10.205356 15.880014 11 O -10.204807 15.892311 12 O -10.204233 15.876885 13 O -10.203735 15.887043 14 O -1.038891 2.617978 15 O -1.037007 2.662020 16 O -0.887441 1.389559 17 O -0.831109 1.608553 18 O -0.770133 1.591909 19 O -0.729507 1.544254 20 O -0.726420 1.494551 21 O -0.679757 1.840996 22 O -0.620826 1.408106 23 O -0.584769 1.467631 24 O -0.578812 1.403871 25 O -0.551188 1.335070 26 O -0.537431 0.982538 27 O -0.493317 1.453830 28 O -0.481015 1.660359 29 O -0.465844 1.648799 30 O -0.465256 1.037763 31 O -0.448539 1.179204 32 O -0.417580 2.059960 33 O -0.409119 1.382107 34 O -0.408880 1.417347 35 O -0.400171 1.654209 36 O -0.396877 1.517272 37 O -0.394768 1.416494 38 O -0.390510 1.558824 39 O -0.380548 1.559872 40 O -0.369055 1.423119 41 O -0.329077 1.318288 42 O -0.289581 1.397747 43 O -0.257625 1.599845 44 O -0.254232 2.315860 45 O -0.244835 1.409206 46 O -0.240049 2.014495 47 V -0.085346 1.767286 48 V -0.037026 1.481143 49 V -0.013793 1.414713 50 V 0.046129 1.937230 51 V 0.067711 1.612010 52 V 0.078857 0.953259 53 V 0.110625 1.001196 54 V 0.121176 1.002510 55 V 0.133583 1.224549 56 V 0.134924 1.071461 57 V 0.154141 1.213218 58 V 0.155006 1.154355 59 V 0.164047 1.387564 60 V 0.175364 1.307752 61 V 0.177627 1.514325 62 V 0.192551 1.566292 63 V 0.193064 1.763876 64 V 0.210778 1.413230 65 V 0.217413 1.509502 66 V 0.256029 1.616471 67 V 0.272497 1.480518 68 V 0.296933 1.711964 69 V 0.316891 1.915959 70 V 0.335127 1.573468 71 V 0.351792 2.232945 72 V 0.363714 2.292160 73 V 0.381931 1.696247 74 V 0.445025 1.710167 75 V 0.450753 2.583306 76 V 0.481263 1.845214 77 V 0.482459 2.175656 78 V 0.509560 1.870015 79 V 0.518463 2.061273 80 V 0.523362 2.070900 81 V 0.543207 1.905690 82 V 0.557342 2.066888 83 V 0.562034 2.319517 84 V 0.572375 2.119009 85 V 0.583582 1.989205 86 V 0.609679 2.088874 87 V 0.620454 2.471001 88 V 0.628849 2.235350 89 V 0.660004 2.607641 90 V 0.663526 2.515091 91 V 0.668591 2.750066 92 V 0.678934 2.653468 93 V 0.688231 2.767549 94 V 0.730818 2.452121 95 V 0.738223 2.548371 96 V 0.747991 2.561014 97 V 0.758164 2.634879 98 V 0.773946 2.465879 99 V 0.800650 2.598166 100 V 0.807703 2.404437 101 V 0.817842 2.781310 102 V 0.821841 2.598749 103 V 0.827124 2.482881 104 V 0.830287 2.724793 105 V 0.839258 2.825854 106 V 0.846989 2.797751 107 V 0.862852 2.482693 108 V 0.872509 2.641392 109 V 0.886129 2.490632 110 V 0.892693 2.534779 111 V 0.918022 2.564644 112 V 0.921044 2.334737 113 V 0.934492 2.641330 114 V 0.959266 2.588136 115 V 0.964870 2.366575 116 V 0.982703 2.643942 117 V 0.991016 2.774187 118 V 1.029847 2.654722 119 V 1.038420 3.082291 120 V 1.057771 2.792960 121 V 1.095566 2.561544 122 V 1.102856 2.676754 123 V 1.122795 3.089518 124 V 1.150982 2.367263 125 V 1.194399 2.436414 126 V 1.222737 2.368300 127 V 1.232602 2.484916 128 V 1.255792 2.483318 129 V 1.271534 2.511500 130 V 1.285661 2.536456 131 V 1.362925 2.603477 132 V 1.392960 2.749232 133 V 1.404920 2.578515 134 V 1.424869 2.650654 135 V 1.427162 2.623085 136 V 1.442659 2.666729 137 V 1.451235 2.627546 138 V 1.467875 2.709446 139 V 1.492655 2.716380 140 V 1.522853 2.825973 141 V 1.558031 2.772682 142 V 1.561519 2.820433 143 V 1.653269 2.907970 144 V 1.661058 2.875829 145 V 1.690399 2.982089 146 V 1.694757 3.223166 147 V 1.769763 2.864545 148 V 1.784446 3.049101 149 V 1.795935 3.085545 150 V 1.833168 2.914909 151 V 1.839280 3.109157 152 V 1.854551 3.440360 153 V 1.858840 3.297139 154 V 1.898197 3.298657 155 V 1.915644 3.223233 156 V 1.919624 3.249270 157 V 1.926516 3.153055 158 V 1.934650 3.158530 159 V 1.947029 3.380798 160 V 1.982672 3.385104 161 V 2.003702 3.791221 162 V 2.025648 3.577032 163 V 2.058309 3.577427 164 V 2.066300 3.459338 165 V 2.087173 3.481459 166 V 2.088234 3.430637 167 V 2.117571 3.460238 168 V 2.125980 3.634247 169 V 2.152772 3.579173 170 V 2.205528 3.764574 171 V 2.214996 3.658383 172 V 2.234651 3.587953 173 V 2.239257 3.588888 174 V 2.268245 3.585632 175 V 2.273294 3.619717 176 V 2.315226 3.753074 177 V 2.320699 3.746561 178 V 2.343168 3.731474 179 V 2.368755 3.775159 180 V 2.414149 3.767321 181 V 2.451522 3.991728 182 V 2.473329 3.839443 183 V 2.524487 4.173467 184 V 2.576496 3.989565 185 V 2.582626 4.083701 186 V 2.607264 3.895925 187 V 2.630711 4.563223 188 V 2.639530 4.192276 189 V 2.643750 4.178433 190 V 2.653967 4.431214 191 V 2.678801 4.145709 192 V 2.685305 4.223708 193 V 2.716012 4.567240 194 V 2.793558 4.567657 195 V 2.847694 4.552765 196 V 2.905950 4.729305 197 V 2.964127 4.490293 198 V 2.975567 4.581481 199 V 2.989098 5.093963 200 V 3.047736 5.076631 201 V 3.188983 4.881520 202 V 3.266064 5.178323 203 V 4.021987 10.165943 204 V 4.072245 10.104333 205 V 4.103662 10.576166 206 V 4.205029 10.302848 207 V 4.267760 10.367080 208 V 4.315368 10.428922 209 V 4.362764 10.353030 210 V 4.414160 10.996344 211 V 4.528323 10.483900 212 V 4.593631 10.965159 213 V 4.631062 10.662691 214 V 4.693859 11.394591 215 V 4.946582 11.803368 Total kinetic energy from orbitals= 5.703060244448D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 184.662 0.170 279.538 4.519 -0.033 167.108 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 -0.002782476 0.018822391 -0.004740475 2 6 0.002411854 -0.017743857 -0.003434691 3 6 0.002483814 0.017734292 -0.003426555 4 6 -0.002858301 -0.018815524 -0.004722515 5 6 0.002729842 0.015757774 -0.000107336 6 6 0.002665303 -0.015769817 -0.000090189 7 1 -0.005715724 0.002328577 0.002265052 8 1 -0.005718869 -0.002298375 0.002247306 9 1 0.001463770 -0.002598435 -0.001847706 10 1 0.001467333 0.002591568 -0.001854333 11 8 -0.002483190 0.018368014 0.000178683 12 8 -0.002547073 -0.018345022 0.000191257 13 6 0.001589945 -0.000002593 0.001537353 14 1 -0.006718613 0.000015940 0.002619698 15 1 -0.002306000 0.000004462 0.003835386 16 6 -0.003505403 0.011372360 -0.004391428 17 1 0.001722231 -0.005693226 0.003035004 18 6 0.013362560 0.016744764 0.002627550 19 1 -0.003361910 -0.002856956 0.002415424 20 6 -0.003572267 -0.011368964 -0.004406706 21 1 0.001754460 0.005695693 0.003034209 22 6 0.013273617 -0.016814564 0.002625447 23 1 -0.003354903 0.002871500 0.002409566 ------------------------------------------------------------------- Cartesian Forces: Max 0.018822391 RMS 0.007814703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018462844 RMS 0.003768646 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 --- -0.02672 0.00324 0.00540 0.00598 0.00832 Eigenvalues --- 0.01179 0.01227 0.01447 0.01492 0.01854 Eigenvalues --- 0.01991 0.02173 0.02217 0.02791 0.03103 Eigenvalues --- 0.03355 0.03522 0.03711 0.03981 0.04159 Eigenvalues --- 0.04468 0.04576 0.05139 0.05309 0.05537 Eigenvalues --- 0.06309 0.07492 0.07654 0.09417 0.09925 Eigenvalues --- 0.10240 0.10824 0.10944 0.11866 0.13885 Eigenvalues --- 0.15896 0.15939 0.17584 0.20364 0.21296 Eigenvalues --- 0.22517 0.24195 0.24800 0.28121 0.29734 Eigenvalues --- 0.30826 0.31392 0.31429 0.33370 0.33441 Eigenvalues --- 0.34368 0.34477 0.35017 0.35102 0.38287 Eigenvalues --- 0.38371 0.38416 0.38590 0.40318 0.41702 Eigenvalues --- 0.59143 0.87991 0.88033 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D69 1 0.54660 0.54632 0.15972 -0.15970 -0.15284 D60 D5 D32 D2 D31 1 0.15282 -0.12822 0.12811 -0.11551 0.11543 RFO step: Lambda0=1.901049689D-04 Lambda=-9.62228590D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04516055 RMS(Int)= 0.00065656 Iteration 2 RMS(Cart)= 0.00059183 RMS(Int)= 0.00035767 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00035767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81182 -0.00173 0.00000 -0.01413 -0.01429 2.79753 R2 2.83474 -0.00493 0.00000 -0.02238 -0.02221 2.81253 R3 2.29494 0.01845 0.00000 0.02358 0.02358 2.31852 R4 2.63858 0.01391 0.00000 0.02168 0.02191 2.66049 R5 2.06686 -0.00517 0.00000 -0.01460 -0.01460 2.05226 R6 4.02420 0.00711 0.00000 0.12765 0.12776 4.15196 R7 2.81164 -0.00173 0.00000 -0.01406 -0.01422 2.79742 R8 2.06678 -0.00515 0.00000 -0.01453 -0.01453 2.05225 R9 4.02630 0.00710 0.00000 0.12718 0.12729 4.15359 R10 2.83480 -0.00493 0.00000 -0.02241 -0.02224 2.81256 R11 2.29497 0.01846 0.00000 0.02358 0.02358 2.31855 R12 2.52017 0.01091 0.00000 0.02021 0.02052 2.54069 R13 2.06489 -0.00336 0.00000 -0.00997 -0.00997 2.05493 R14 2.06489 -0.00336 0.00000 -0.00996 -0.00996 2.05493 R15 2.10033 -0.00557 0.00000 -0.01631 -0.01631 2.08401 R16 2.07625 -0.00392 0.00000 -0.01331 -0.01331 2.06295 R17 2.87589 -0.00669 0.00000 -0.02064 -0.02065 2.85524 R18 2.87579 -0.00670 0.00000 -0.02061 -0.02062 2.85517 R19 2.03568 0.00488 0.00000 0.01293 0.01293 2.04861 R20 2.66303 0.00150 0.00000 -0.00828 -0.00845 2.65458 R21 2.03552 0.00466 0.00000 0.01302 0.01302 2.04854 R22 2.66658 -0.01209 0.00000 -0.02194 -0.02248 2.64410 R23 2.03565 0.00489 0.00000 0.01295 0.01295 2.04860 R24 2.66290 0.00150 0.00000 -0.00823 -0.00840 2.65450 R25 2.03552 0.00466 0.00000 0.01301 0.01301 2.04854 A1 2.03760 -0.00139 0.00000 -0.00272 -0.00338 2.03423 A2 2.13708 0.00253 0.00000 0.00598 0.00629 2.14337 A3 2.10845 -0.00114 0.00000 -0.00319 -0.00287 2.10558 A4 2.11213 0.00000 0.00000 -0.00106 -0.00124 2.11089 A5 1.99955 -0.00202 0.00000 -0.00737 -0.00729 1.99225 A6 1.70862 0.00379 0.00000 0.01298 0.01306 1.72168 A7 2.09677 0.00115 0.00000 0.00039 0.00023 2.09700 A8 1.78847 -0.00297 0.00000 -0.01155 -0.01136 1.77711 A9 1.56843 0.00145 0.00000 0.01928 0.01920 1.58763 A10 2.11226 0.00000 0.00000 -0.00109 -0.00127 2.11099 A11 2.09691 0.00115 0.00000 0.00035 0.00020 2.09711 A12 1.78809 -0.00298 0.00000 -0.01152 -0.01133 1.77676 A13 1.99968 -0.00203 0.00000 -0.00740 -0.00733 1.99236 A14 1.70844 0.00379 0.00000 0.01306 0.01313 1.72157 A15 1.56800 0.00145 0.00000 0.01946 0.01938 1.58738 A16 2.03760 -0.00139 0.00000 -0.00272 -0.00338 2.03422 A17 2.13716 0.00253 0.00000 0.00595 0.00627 2.14343 A18 2.10838 -0.00114 0.00000 -0.00316 -0.00284 2.10554 A19 2.13180 0.00135 0.00000 0.00118 0.00092 2.13272 A20 2.00239 0.00026 0.00000 0.01289 0.01286 2.01525 A21 2.14897 -0.00161 0.00000 -0.01426 -0.01428 2.13469 A22 2.13179 0.00134 0.00000 0.00116 0.00090 2.13269 A23 2.00239 0.00026 0.00000 0.01290 0.01287 2.01527 A24 2.14897 -0.00161 0.00000 -0.01425 -0.01427 2.13471 A25 1.84675 0.00234 0.00000 0.03028 0.03044 1.87719 A26 1.92485 -0.00218 0.00000 -0.03015 -0.03033 1.89452 A27 1.92491 -0.00217 0.00000 -0.03015 -0.03034 1.89457 A28 2.01909 -0.00023 0.00000 0.00693 0.00705 2.02614 A29 2.01907 -0.00023 0.00000 0.00692 0.00704 2.02611 A30 1.72898 0.00202 0.00000 0.00931 0.00877 1.73775 A31 1.58015 -0.00057 0.00000 -0.01828 -0.01845 1.56171 A32 1.75270 -0.00260 0.00000 0.00987 0.01063 1.76333 A33 1.70425 0.00792 0.00000 0.05227 0.05238 1.75663 A34 2.14098 0.00219 0.00000 0.02153 0.02125 2.16223 A35 1.87138 -0.00289 0.00000 -0.01014 -0.00984 1.86154 A36 2.20328 -0.00102 0.00000 -0.02848 -0.02948 2.17380 A37 2.19206 -0.00086 0.00000 -0.00679 -0.00687 2.18519 A38 1.89748 0.00093 0.00000 0.00262 0.00252 1.90000 A39 2.18965 -0.00012 0.00000 0.00198 0.00178 2.19143 A40 1.57966 -0.00056 0.00000 -0.01815 -0.01832 1.56135 A41 1.75249 -0.00260 0.00000 0.00996 0.01072 1.76321 A42 1.70384 0.00792 0.00000 0.05236 0.05247 1.75631 A43 2.14111 0.00219 0.00000 0.02150 0.02122 2.16233 A44 1.87150 -0.00289 0.00000 -0.01017 -0.00988 1.86162 A45 2.20344 -0.00102 0.00000 -0.02849 -0.02950 2.17395 A46 1.89747 0.00094 0.00000 0.00263 0.00253 1.90000 A47 2.18966 -0.00012 0.00000 0.00198 0.00178 2.19144 A48 2.19208 -0.00086 0.00000 -0.00680 -0.00688 2.18520 D1 -0.05988 -0.00082 0.00000 -0.04872 -0.04877 -0.10865 D2 -2.79608 0.00119 0.00000 -0.02802 -0.02801 -2.82410 D3 1.85549 -0.00184 0.00000 -0.05428 -0.05413 1.80137 D4 3.07079 -0.00046 0.00000 -0.04124 -0.04130 3.02950 D5 0.33459 0.00155 0.00000 -0.02054 -0.02054 0.31405 D6 -1.29702 -0.00148 0.00000 -0.04680 -0.04665 -1.34367 D7 0.06044 0.00088 0.00000 0.04943 0.04955 0.10998 D8 -3.08945 0.00019 0.00000 0.02382 0.02370 -3.06575 D9 -3.07043 0.00050 0.00000 0.04202 0.04219 -3.02824 D10 0.06287 -0.00019 0.00000 0.01641 0.01634 0.07921 D11 0.00058 0.00000 0.00000 -0.00016 -0.00016 0.00043 D12 -2.71450 0.00286 0.00000 0.02380 0.02389 -2.69061 D13 1.87266 0.00262 0.00000 0.00753 0.00768 1.88034 D14 2.71452 -0.00286 0.00000 -0.02378 -0.02388 2.69064 D15 -0.00056 0.00000 0.00000 0.00017 0.00017 -0.00039 D16 -1.69658 -0.00024 0.00000 -0.01609 -0.01604 -1.71263 D17 -1.87194 -0.00262 0.00000 -0.00773 -0.00788 -1.87982 D18 1.69616 0.00025 0.00000 0.01622 0.01617 1.71233 D19 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D20 -2.84377 -0.00042 0.00000 -0.00489 -0.00436 -2.84813 D21 1.28556 -0.00219 0.00000 -0.02414 -0.02330 1.26225 D22 -0.96827 -0.00301 0.00000 -0.01504 -0.01484 -0.98312 D23 -0.67440 0.00000 0.00000 -0.00501 -0.00466 -0.67906 D24 -2.82826 -0.00177 0.00000 -0.02425 -0.02361 -2.85186 D25 1.20110 -0.00258 0.00000 -0.01516 -0.01515 1.18595 D26 1.43585 0.00118 0.00000 -0.00116 -0.00108 1.43477 D27 -0.71801 -0.00060 0.00000 -0.02041 -0.02003 -0.73804 D28 -2.97184 -0.00141 0.00000 -0.01131 -0.01157 -2.98341 D29 0.05891 0.00082 0.00000 0.04899 0.04904 0.10795 D30 -3.07191 0.00047 0.00000 0.04165 0.04171 -3.03020 D31 2.79620 -0.00119 0.00000 0.02797 0.02796 2.82417 D32 -0.33462 -0.00155 0.00000 0.02063 0.02063 -0.31398 D33 -1.85591 0.00185 0.00000 0.05447 0.05431 -1.80160 D34 1.29645 0.00150 0.00000 0.04713 0.04698 1.34343 D35 0.67414 0.00000 0.00000 0.00510 0.00476 0.67889 D36 2.82800 0.00177 0.00000 0.02436 0.02371 2.85171 D37 -1.20138 0.00259 0.00000 0.01529 0.01527 -1.18611 D38 2.84345 0.00042 0.00000 0.00499 0.00446 2.84791 D39 -1.28587 0.00220 0.00000 0.02425 0.02341 -1.26246 D40 0.96793 0.00301 0.00000 0.01518 0.01497 0.98291 D41 -1.43610 -0.00118 0.00000 0.00125 0.00117 -1.43493 D42 0.71776 0.00060 0.00000 0.02050 0.02012 0.73788 D43 2.97156 0.00142 0.00000 0.01143 0.01168 2.98325 D44 -0.05980 -0.00088 0.00000 -0.04963 -0.04975 -0.10954 D45 3.08993 -0.00019 0.00000 -0.02399 -0.02388 3.06605 D46 3.07121 -0.00051 0.00000 -0.04236 -0.04253 3.02869 D47 -0.06224 0.00018 0.00000 -0.01673 -0.01666 -0.07890 D48 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00017 D49 -3.13285 0.00074 0.00000 0.02773 0.02756 -3.10529 D50 3.13251 -0.00074 0.00000 -0.02758 -0.02741 3.10510 D51 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D52 -3.04343 0.00279 0.00000 -0.00088 -0.00093 -3.04436 D53 -1.24989 -0.00035 0.00000 0.00222 0.00266 -1.24723 D54 1.52627 -0.00518 0.00000 -0.04939 -0.04955 1.47672 D55 -0.94891 0.00404 0.00000 0.02062 0.02049 -0.92843 D56 0.84462 0.00089 0.00000 0.02372 0.02408 0.86870 D57 -2.66240 -0.00393 0.00000 -0.02789 -0.02813 -2.69053 D58 1.22078 0.00502 0.00000 0.03916 0.03916 1.25994 D59 3.01431 0.00188 0.00000 0.04226 0.04275 3.05706 D60 -0.49271 -0.00295 0.00000 -0.00935 -0.00946 -0.50217 D61 3.04398 -0.00280 0.00000 0.00074 0.00079 3.04477 D62 1.25099 0.00035 0.00000 -0.00253 -0.00297 1.24802 D63 -1.52629 0.00518 0.00000 0.04939 0.04955 -1.47674 D64 0.94944 -0.00404 0.00000 -0.02075 -0.02062 0.92881 D65 -0.84356 -0.00089 0.00000 -0.02402 -0.02438 -0.86794 D66 2.66235 0.00393 0.00000 0.02789 0.02814 2.69049 D67 -1.22027 -0.00503 0.00000 -0.03929 -0.03930 -1.25957 D68 -3.01326 -0.00188 0.00000 -0.04257 -0.04306 -3.05632 D69 0.49264 0.00294 0.00000 0.00935 0.00946 0.50210 D70 1.75763 -0.00042 0.00000 -0.01635 -0.01613 1.74149 D71 -1.29212 0.00010 0.00000 0.00866 0.00942 -1.28270 D72 -2.90324 0.00106 0.00000 -0.02062 -0.02104 -2.92428 D73 0.33020 0.00158 0.00000 0.00439 0.00452 0.33472 D74 -0.14385 -0.00314 0.00000 -0.06090 -0.05998 -0.20384 D75 3.08959 -0.00262 0.00000 -0.03589 -0.03443 3.05516 D76 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D77 3.04991 -0.00057 0.00000 -0.02555 -0.02624 3.02366 D78 -3.05006 0.00057 0.00000 0.02556 0.02626 -3.02381 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.29172 -0.00009 0.00000 -0.00851 -0.00928 1.28244 D81 -1.75819 0.00043 0.00000 0.01652 0.01630 -1.74189 D82 -0.32997 -0.00158 0.00000 -0.00441 -0.00454 -0.33451 D83 2.90331 -0.00106 0.00000 0.02062 0.02104 2.92435 D84 -3.09052 0.00263 0.00000 0.03623 0.03477 -3.05575 D85 0.14276 0.00314 0.00000 0.06127 0.06034 0.20310 Item Value Threshold Converged? Maximum Force 0.018463 0.000450 NO RMS Force 0.003769 0.000300 NO Maximum Displacement 0.175498 0.001800 NO RMS Displacement 0.045198 0.001200 NO Predicted change in Energy=-5.261315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688676 0.851122 -0.056830 2 6 0 0.321953 1.610343 -0.827392 3 6 0 0.324468 3.018212 -0.827790 4 6 0 -0.683017 3.781563 -0.057303 5 6 0 -1.591701 2.990452 0.816536 6 6 0 -1.594236 1.645980 0.816828 7 1 0 0.744170 1.063899 -1.665571 8 1 0 0.748931 3.562772 -1.666055 9 1 0 -2.275315 3.573082 1.429479 10 1 0 -2.280021 1.066185 1.430034 11 8 0 -0.784659 5.002524 -0.122584 12 8 0 -0.795165 -0.369419 -0.121987 13 6 0 2.816224 2.309541 -0.244609 14 1 0 3.859897 2.307259 0.111668 15 1 0 2.840857 2.309400 -1.335995 16 6 0 2.084552 1.157448 0.403654 17 1 0 2.251891 0.116510 0.151328 18 6 0 1.648327 1.612705 1.658944 19 1 0 1.260984 0.983218 2.451947 20 6 0 2.089609 3.464917 0.403412 21 1 0 2.260938 4.505054 0.150493 22 6 0 1.651293 3.011901 1.658737 23 1 0 1.266626 3.643269 2.451548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480390 0.000000 3 C 2.513389 1.407872 0.000000 4 C 2.930446 2.513404 1.480331 0.000000 5 C 2.480918 2.875635 2.525131 1.488341 0.000000 6 C 1.488327 2.525175 2.875624 2.480956 1.344474 7 H 2.164802 1.086007 2.167341 3.465413 3.915196 8 H 3.465453 2.167405 1.086002 2.164815 3.459678 9 H 3.483619 3.961264 3.487408 2.188469 1.087421 10 H 2.188468 3.487456 3.961255 3.483657 2.133768 11 O 4.153032 3.637064 2.380119 1.226922 2.362562 12 O 1.226908 2.380127 3.637002 4.153000 3.578271 13 C 3.800864 2.655164 2.655403 3.800870 4.584700 14 H 4.778938 3.726201 3.726567 4.779141 5.539271 15 H 4.027461 2.663125 2.663251 4.027407 4.974414 16 C 2.827840 2.197121 2.841970 3.841601 4.128585 17 H 3.038078 2.629466 3.618496 4.699981 4.845126 18 C 2.997578 2.818003 3.148318 3.617266 3.620168 19 H 3.180029 3.468303 3.971768 4.231572 3.852449 20 C 3.842215 2.842346 2.197983 2.828423 3.734680 21 H 4.700471 3.618739 2.630143 3.038665 4.192906 22 C 3.617678 3.148388 2.818390 2.997695 3.350638 23 H 4.232169 3.971982 3.468778 3.180341 3.357003 6 7 8 9 10 6 C 0.000000 7 H 3.459663 0.000000 8 H 3.915256 2.498878 0.000000 9 H 2.133760 4.999262 4.327644 0.000000 10 H 1.087421 4.327644 4.999326 2.506901 0.000000 11 O 3.578309 4.497876 2.609039 2.583459 4.487927 12 O 2.362566 2.608946 4.497833 4.487895 2.583510 13 C 4.584661 2.804311 2.804424 5.506620 5.506548 14 H 5.539144 3.796351 3.796673 6.401544 6.401324 15 H 4.974417 2.460892 2.460901 5.951467 5.951461 16 C 3.734014 2.467198 3.442842 5.088815 4.484560 17 H 4.192238 2.543991 4.175942 5.837564 4.803665 18 C 3.350296 3.488708 3.958193 4.392118 3.972782 19 H 3.356359 4.150609 4.886127 4.500915 3.686448 20 C 4.129184 3.443223 2.467729 4.485206 5.089354 21 H 4.845686 4.176150 2.544387 4.804369 5.838095 22 C 3.620499 3.958359 3.488833 3.973126 4.392419 23 H 3.853052 4.886387 4.150800 3.687126 4.501506 11 12 13 14 15 11 O 0.000000 12 O 5.371953 0.000000 13 C 4.498155 4.498220 0.000000 14 H 5.375056 5.374830 1.102812 0.000000 15 H 4.676499 4.676595 1.091665 1.770361 0.000000 16 C 4.826376 3.301574 1.510928 2.135221 2.219318 17 H 5.759235 3.097640 2.298831 2.717837 2.714365 18 C 4.536974 3.615409 2.339461 2.787026 3.298056 19 H 5.193042 3.561251 3.383684 3.739564 4.313151 20 C 3.301866 4.827017 1.510892 2.135230 2.219264 21 H 3.098016 5.759731 2.298854 2.718177 2.714195 22 C 3.615183 4.537561 2.339465 2.787091 3.298029 23 H 3.561109 5.193816 3.383688 3.739654 4.313107 16 17 18 19 20 16 C 0.000000 17 H 1.084077 0.000000 18 C 1.404743 2.208120 0.000000 19 H 2.214526 2.650647 1.084040 0.000000 20 C 2.307474 3.361802 2.280741 3.322942 0.000000 21 H 3.361795 4.388554 3.319097 4.324341 1.084070 22 C 2.280776 3.319079 1.399199 2.212934 1.404701 23 H 3.322977 4.324325 2.212941 2.660057 2.214491 21 22 23 21 H 0.000000 22 C 2.208161 0.000000 23 H 2.650695 1.084040 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095811 -1.464495 -0.265098 2 6 0 -0.124760 -0.703959 -1.083756 3 6 0 -0.123952 0.703913 -1.084014 4 6 0 -1.093686 1.465951 -0.265300 5 6 0 -1.957852 0.673635 0.651549 6 6 0 -1.958762 -0.670839 0.651713 7 1 0 0.256848 -1.249787 -1.941578 8 1 0 0.258591 1.249090 -1.941827 9 1 0 -2.611544 1.255363 1.297121 10 1 0 -2.613220 -1.251537 1.297436 11 8 0 -1.199843 2.686797 -0.325333 12 8 0 -1.203883 -2.685154 -0.325227 13 6 0 2.394063 -0.001834 -0.622834 14 1 0 3.453830 -0.002906 -0.317735 15 1 0 2.365591 -0.001806 -1.714127 16 6 0 1.696162 -1.154889 0.060030 17 1 0 1.852276 -2.195593 -0.200329 18 6 0 1.320956 -0.700319 1.335134 19 1 0 0.973390 -1.330373 2.145919 20 6 0 1.698441 1.152584 0.059973 21 1 0 1.856023 2.192959 -0.200785 22 6 0 1.322235 0.698880 1.335044 23 1 0 0.975825 1.329683 2.145742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0476300 1.0072284 0.6684814 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 778.2222951037 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.000065 -0.022247 -0.000601 Ang= -2.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.528726198 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.000644662 0.000859387 -0.000684616 2 6 0.000222645 -0.000992215 -0.000482839 3 6 0.000243283 0.000997121 -0.000474829 4 6 -0.000649422 -0.000856086 -0.000682301 5 6 0.000310829 0.000613089 0.000416368 6 6 0.000304285 -0.000614065 0.000414766 7 1 -0.000437477 0.000166184 -0.000358490 8 1 -0.000438924 -0.000166341 -0.000358820 9 1 0.000003108 -0.000129844 0.000070530 10 1 0.000000899 0.000130068 0.000067336 11 8 -0.000616712 0.000865400 -0.000637480 12 8 -0.000615405 -0.000863242 -0.000631660 13 6 0.000545114 0.000000049 -0.000679264 14 1 -0.000232881 0.000001816 0.000569520 15 1 -0.000272047 -0.000000971 0.000022327 16 6 -0.001312500 0.000135287 -0.000506571 17 1 0.000685577 -0.000322494 0.000775815 18 6 0.002351149 0.000220038 0.001549154 19 1 -0.000577745 -0.000084557 -0.000099148 20 6 -0.001332342 -0.000135173 -0.000515956 21 1 0.000693111 0.000320767 0.000780551 22 6 0.002350560 -0.000230594 0.001546057 23 1 -0.000580444 0.000086375 -0.000100451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351149 RMS 0.000713863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859170 RMS 0.000443850 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 --- -0.02695 0.00324 0.00540 0.00688 0.00832 Eigenvalues --- 0.01183 0.01227 0.01447 0.01536 0.01854 Eigenvalues --- 0.02000 0.02173 0.02216 0.02771 0.03102 Eigenvalues --- 0.03351 0.03521 0.03711 0.03980 0.04182 Eigenvalues --- 0.04464 0.04585 0.05159 0.05308 0.05536 Eigenvalues --- 0.06308 0.07489 0.07639 0.09412 0.09700 Eigenvalues --- 0.10235 0.10513 0.10935 0.11862 0.13850 Eigenvalues --- 0.15762 0.15933 0.17573 0.20362 0.21259 Eigenvalues --- 0.22516 0.24183 0.24795 0.28130 0.29748 Eigenvalues --- 0.30814 0.31307 0.31424 0.33365 0.33441 Eigenvalues --- 0.34368 0.34482 0.35022 0.35102 0.38293 Eigenvalues --- 0.38369 0.38416 0.38590 0.40311 0.41663 Eigenvalues --- 0.59127 0.87912 0.88031 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D69 1 0.55148 0.55117 0.15676 -0.15674 -0.15134 D60 D5 D32 D54 D63 1 0.15133 -0.12603 0.12592 0.11399 -0.11398 RFO step: Lambda0=5.137521114D-06 Lambda=-7.23466426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394949 RMS(Int)= 0.00039656 Iteration 2 RMS(Cart)= 0.00050059 RMS(Int)= 0.00013067 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79753 0.00028 0.00000 -0.00029 -0.00036 2.79717 R2 2.81253 0.00003 0.00000 0.00033 0.00040 2.81293 R3 2.31852 0.00095 0.00000 0.00126 0.00126 2.31978 R4 2.66049 0.00089 0.00000 0.00276 0.00263 2.66313 R5 2.05226 0.00002 0.00000 0.00051 0.00051 2.05277 R6 4.15196 0.00186 0.00000 0.01673 0.01673 4.16869 R7 2.79742 0.00028 0.00000 -0.00019 -0.00026 2.79716 R8 2.05225 0.00002 0.00000 0.00052 0.00052 2.05277 R9 4.15359 0.00185 0.00000 0.01549 0.01549 4.16907 R10 2.81256 0.00003 0.00000 0.00030 0.00036 2.81292 R11 2.31855 0.00095 0.00000 0.00124 0.00124 2.31978 R12 2.54069 0.00037 0.00000 0.00116 0.00129 2.54198 R13 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R14 2.05493 -0.00003 0.00000 -0.00007 -0.00007 2.05485 R15 2.08401 -0.00004 0.00000 -0.00013 -0.00013 2.08388 R16 2.06295 -0.00003 0.00000 -0.00041 -0.00041 2.06253 R17 2.85524 0.00007 0.00000 0.00268 0.00276 2.85800 R18 2.85517 0.00007 0.00000 0.00274 0.00282 2.85800 R19 2.04861 0.00023 0.00000 0.00111 0.00111 2.04972 R20 2.65458 0.00081 0.00000 0.00108 0.00104 2.65562 R21 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 R22 2.64410 0.00006 0.00000 0.00108 0.00096 2.64507 R23 2.04860 0.00023 0.00000 0.00112 0.00112 2.04972 R24 2.65450 0.00081 0.00000 0.00116 0.00112 2.65562 R25 2.04854 0.00018 0.00000 0.00081 0.00081 2.04935 A1 2.03423 0.00012 0.00000 -0.00037 -0.00096 2.03327 A2 2.14337 -0.00003 0.00000 -0.00066 -0.00037 2.14300 A3 2.10558 -0.00009 0.00000 0.00103 0.00132 2.10690 A4 2.11089 -0.00017 0.00000 -0.00256 -0.00291 2.10799 A5 1.99225 -0.00011 0.00000 -0.00175 -0.00169 1.99057 A6 1.72168 0.00058 0.00000 0.01060 0.01076 1.73243 A7 2.09700 0.00003 0.00000 -0.00384 -0.00380 2.09320 A8 1.77711 -0.00015 0.00000 -0.00089 -0.00088 1.77624 A9 1.58763 0.00016 0.00000 0.00976 0.00972 1.59735 A10 2.11099 -0.00017 0.00000 -0.00264 -0.00298 2.10800 A11 2.09711 0.00003 0.00000 -0.00393 -0.00390 2.09321 A12 1.77676 -0.00015 0.00000 -0.00061 -0.00060 1.77616 A13 1.99236 -0.00011 0.00000 -0.00183 -0.00177 1.99058 A14 1.72157 0.00058 0.00000 0.01068 0.01084 1.73241 A15 1.58738 0.00016 0.00000 0.01000 0.00997 1.59735 A16 2.03422 0.00012 0.00000 -0.00036 -0.00095 2.03327 A17 2.14343 -0.00003 0.00000 -0.00071 -0.00042 2.14301 A18 2.10554 -0.00009 0.00000 0.00107 0.00136 2.10690 A19 2.13272 -0.00001 0.00000 -0.00242 -0.00285 2.12987 A20 2.01525 0.00014 0.00000 0.00249 0.00264 2.01789 A21 2.13469 -0.00015 0.00000 -0.00060 -0.00045 2.13425 A22 2.13269 -0.00001 0.00000 -0.00240 -0.00283 2.12986 A23 2.01527 0.00014 0.00000 0.00249 0.00263 2.01790 A24 2.13471 -0.00015 0.00000 -0.00061 -0.00046 2.13424 A25 1.87719 0.00030 0.00000 0.00491 0.00490 1.88209 A26 1.89452 -0.00028 0.00000 -0.00370 -0.00370 1.89082 A27 1.89457 -0.00028 0.00000 -0.00374 -0.00374 1.89083 A28 2.02614 0.00001 0.00000 0.00094 0.00097 2.02711 A29 2.02611 0.00001 0.00000 0.00096 0.00100 2.02710 A30 1.73775 0.00018 0.00000 -0.00049 -0.00057 1.73718 A31 1.56171 -0.00046 0.00000 -0.00600 -0.00603 1.55567 A32 1.76333 -0.00010 0.00000 0.01200 0.01204 1.77538 A33 1.75663 0.00142 0.00000 0.01748 0.01750 1.77412 A34 2.16223 0.00021 0.00000 -0.00147 -0.00148 2.16074 A35 1.86154 -0.00024 0.00000 -0.00268 -0.00269 1.85885 A36 2.17380 -0.00032 0.00000 -0.00665 -0.00696 2.16683 A37 2.18519 -0.00003 0.00000 -0.00032 -0.00035 2.18484 A38 1.90000 -0.00003 0.00000 0.00029 0.00031 1.90031 A39 2.19143 0.00002 0.00000 -0.00112 -0.00117 2.19026 A40 1.56135 -0.00046 0.00000 -0.00572 -0.00576 1.55559 A41 1.76321 -0.00010 0.00000 0.01216 0.01221 1.77542 A42 1.75631 0.00142 0.00000 0.01773 0.01774 1.77406 A43 2.16233 0.00021 0.00000 -0.00155 -0.00157 2.16077 A44 1.86162 -0.00024 0.00000 -0.00275 -0.00277 1.85885 A45 2.17395 -0.00032 0.00000 -0.00677 -0.00710 2.16685 A46 1.90000 -0.00003 0.00000 0.00028 0.00031 1.90031 A47 2.19144 0.00002 0.00000 -0.00113 -0.00118 2.19026 A48 2.18520 -0.00003 0.00000 -0.00032 -0.00035 2.18484 D1 -0.10865 -0.00050 0.00000 -0.05440 -0.05438 -0.16303 D2 -2.82410 0.00008 0.00000 -0.03370 -0.03364 -2.85774 D3 1.80137 -0.00034 0.00000 -0.04913 -0.04913 1.75224 D4 3.02950 -0.00052 0.00000 -0.05670 -0.05671 2.97279 D5 0.31405 0.00007 0.00000 -0.03600 -0.03598 0.27807 D6 -1.34367 -0.00036 0.00000 -0.05144 -0.05146 -1.39513 D7 0.10998 0.00052 0.00000 0.05522 0.05520 0.16518 D8 -3.06575 0.00021 0.00000 0.03829 0.03826 -3.02748 D9 -3.02824 0.00053 0.00000 0.05748 0.05748 -2.97076 D10 0.07921 0.00022 0.00000 0.04055 0.04055 0.11976 D11 0.00043 0.00000 0.00000 -0.00032 -0.00032 0.00011 D12 -2.69061 0.00066 0.00000 0.02178 0.02179 -2.66881 D13 1.88034 0.00055 0.00000 0.01138 0.01143 1.89177 D14 2.69064 -0.00066 0.00000 -0.02172 -0.02173 2.66891 D15 -0.00039 0.00000 0.00000 0.00038 0.00038 -0.00001 D16 -1.71263 -0.00011 0.00000 -0.01002 -0.00999 -1.72261 D17 -1.87982 -0.00055 0.00000 -0.01175 -0.01180 -1.89162 D18 1.71233 0.00011 0.00000 0.01035 0.01031 1.72264 D19 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D20 -2.84813 -0.00007 0.00000 -0.00302 -0.00275 -2.85088 D21 1.26225 -0.00016 0.00000 -0.00160 -0.00129 1.26096 D22 -0.98312 -0.00034 0.00000 -0.00609 -0.00590 -0.98902 D23 -0.67906 -0.00009 0.00000 -0.00228 -0.00229 -0.68135 D24 -2.85186 -0.00018 0.00000 -0.00086 -0.00083 -2.85270 D25 1.18595 -0.00036 0.00000 -0.00534 -0.00544 1.18051 D26 1.43477 -0.00003 0.00000 -0.00389 -0.00386 1.43091 D27 -0.73804 -0.00013 0.00000 -0.00247 -0.00239 -0.74043 D28 -2.98341 -0.00030 0.00000 -0.00695 -0.00700 -2.99041 D29 0.10795 0.00050 0.00000 0.05494 0.05492 0.16287 D30 -3.03020 0.00052 0.00000 0.05725 0.05726 -2.97294 D31 2.82417 -0.00008 0.00000 0.03358 0.03353 2.85770 D32 -0.31398 -0.00007 0.00000 0.03589 0.03587 -0.27812 D33 -1.80160 0.00035 0.00000 0.04931 0.04930 -1.75229 D34 1.34343 0.00036 0.00000 0.05162 0.05164 1.39508 D35 0.67889 0.00009 0.00000 0.00238 0.00239 0.68128 D36 2.85171 0.00018 0.00000 0.00096 0.00093 2.85264 D37 -1.18611 0.00036 0.00000 0.00545 0.00555 -1.18056 D38 2.84791 0.00007 0.00000 0.00315 0.00289 2.85080 D39 -1.26246 0.00016 0.00000 0.00174 0.00142 -1.26103 D40 0.98291 0.00034 0.00000 0.00623 0.00605 0.98895 D41 -1.43493 0.00003 0.00000 0.00398 0.00395 -1.43098 D42 0.73788 0.00013 0.00000 0.00256 0.00249 0.74037 D43 2.98325 0.00030 0.00000 0.00706 0.00711 2.99036 D44 -0.10954 -0.00052 0.00000 -0.05562 -0.05559 -0.16514 D45 3.06605 -0.00021 0.00000 -0.03856 -0.03853 3.02753 D46 3.02869 -0.00054 0.00000 -0.05788 -0.05789 2.97080 D47 -0.07890 -0.00023 0.00000 -0.04082 -0.04082 -0.11972 D48 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00001 D49 -3.10529 0.00033 0.00000 0.01820 0.01818 -3.08711 D50 3.10510 -0.00032 0.00000 -0.01800 -0.01798 3.08712 D51 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D52 -3.04436 0.00045 0.00000 0.00286 0.00285 -3.04152 D53 -1.24723 0.00004 0.00000 0.01307 0.01310 -1.23414 D54 1.47672 -0.00088 0.00000 -0.01346 -0.01348 1.46324 D55 -0.92843 0.00063 0.00000 0.00706 0.00706 -0.92137 D56 0.86870 0.00022 0.00000 0.01728 0.01731 0.88601 D57 -2.69053 -0.00071 0.00000 -0.00926 -0.00927 -2.69980 D58 1.25994 0.00077 0.00000 0.00842 0.00843 1.26837 D59 3.05706 0.00036 0.00000 0.01864 0.01868 3.07574 D60 -0.50217 -0.00056 0.00000 -0.00790 -0.00790 -0.51007 D61 3.04477 -0.00046 0.00000 -0.00316 -0.00315 3.04162 D62 1.24802 -0.00004 0.00000 -0.01375 -0.01378 1.23424 D63 -1.47674 0.00088 0.00000 0.01350 0.01352 -1.46322 D64 0.92881 -0.00063 0.00000 -0.00735 -0.00735 0.92147 D65 -0.86794 -0.00022 0.00000 -0.01794 -0.01798 -0.88591 D66 2.69049 0.00071 0.00000 0.00931 0.00932 2.69981 D67 -1.25957 -0.00078 0.00000 -0.00869 -0.00870 -1.26827 D68 -3.05632 -0.00036 0.00000 -0.01929 -0.01933 -3.07565 D69 0.50210 0.00056 0.00000 0.00797 0.00797 0.51007 D70 1.74149 0.00011 0.00000 -0.00373 -0.00370 1.73779 D71 -1.28270 0.00042 0.00000 0.00658 0.00668 -1.27601 D72 -2.92428 0.00001 0.00000 -0.00527 -0.00532 -2.92960 D73 0.33472 0.00031 0.00000 0.00505 0.00507 0.33978 D74 -0.20384 -0.00076 0.00000 -0.03045 -0.03035 -0.23419 D75 3.05516 -0.00045 0.00000 -0.02013 -0.01996 3.03520 D76 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D77 3.02366 -0.00031 0.00000 -0.01029 -0.01036 3.01331 D78 -3.02381 0.00031 0.00000 0.01044 0.01050 -3.01330 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.28244 -0.00041 0.00000 -0.00644 -0.00654 1.27590 D81 -1.74189 -0.00011 0.00000 0.00401 0.00398 -1.73790 D82 -0.33451 -0.00031 0.00000 -0.00527 -0.00528 -0.33979 D83 2.92435 -0.00001 0.00000 0.00519 0.00525 2.92960 D84 -3.05575 0.00046 0.00000 0.02063 0.02045 -3.03530 D85 0.20310 0.00076 0.00000 0.03108 0.03098 0.23409 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.131122 0.001800 NO RMS Displacement 0.023976 0.001200 NO Predicted change in Energy=-3.798734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705120 0.854324 -0.081533 2 6 0 0.321167 1.609668 -0.834649 3 6 0 0.323858 3.018931 -0.834931 4 6 0 -0.699441 3.778507 -0.082018 5 6 0 -1.574873 2.990840 0.828439 6 6 0 -1.577492 1.645684 0.828664 7 1 0 0.741736 1.066682 -1.676248 8 1 0 0.746503 3.559983 -1.676734 9 1 0 -2.245538 3.573029 1.455866 10 1 0 -2.250421 1.066322 1.456284 11 8 0 -0.840360 4.993002 -0.191971 12 8 0 -0.850783 -0.359640 -0.191128 13 6 0 2.812627 2.309550 -0.238394 14 1 0 3.855289 2.307504 0.120623 15 1 0 2.834796 2.309327 -1.329615 16 6 0 2.082682 1.156536 0.413573 17 1 0 2.262128 0.114564 0.171509 18 6 0 1.661791 1.612329 1.674508 19 1 0 1.275603 0.983598 2.469255 20 6 0 2.087327 3.465706 0.413184 21 1 0 2.270883 4.506869 0.170730 22 6 0 1.664609 3.012037 1.674272 23 1 0 1.280959 3.642585 2.468810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480201 0.000000 3 C 2.512355 1.409266 0.000000 4 C 2.924189 2.512361 1.480194 0.000000 5 C 2.479762 2.875494 2.524434 1.488534 0.000000 6 C 1.488537 2.524443 2.875498 2.479769 1.345159 7 H 2.163702 1.086278 2.166497 3.460138 3.916953 8 H 3.460126 2.166506 1.086277 2.163707 3.462456 9 H 3.482505 3.960962 3.486627 2.190371 1.087382 10 H 2.190383 3.486640 3.960967 3.482508 2.134086 11 O 4.142360 3.634437 2.380286 1.227577 2.364191 12 O 1.227573 2.380286 3.634420 4.142351 3.576247 13 C 3.810097 2.655698 2.655758 3.810106 4.566448 14 H 4.790609 3.726867 3.726959 4.790666 5.518570 15 H 4.025637 2.655720 2.655760 4.025645 4.956494 16 C 2.847508 2.205974 2.849691 3.854938 4.112723 17 H 3.068523 2.648588 3.633890 4.718012 4.840154 18 C 3.043110 2.844846 3.172677 3.654192 3.618303 19 H 3.232104 3.495525 3.995754 4.268643 3.853117 20 C 3.855103 2.849787 2.206178 2.847655 3.716132 21 H 4.718190 3.634000 2.648815 3.068748 4.185781 22 C 3.654339 3.172721 2.844954 3.043150 3.348152 23 H 4.268859 3.995847 3.495667 3.232209 3.357285 6 7 8 9 10 6 C 0.000000 7 H 3.462463 0.000000 8 H 3.916952 2.493305 0.000000 9 H 2.134087 5.001572 4.331935 0.000000 10 H 1.087382 4.331947 5.001570 2.506711 0.000000 11 O 3.576255 4.485766 2.603114 2.589636 4.485959 12 O 2.364192 2.603094 4.485732 4.485957 2.589656 13 C 4.566451 2.810825 2.810921 5.481964 5.481971 14 H 5.518554 3.802972 3.803124 6.372167 6.372144 15 H 4.956499 2.458703 2.458780 5.930062 5.930070 16 C 3.715970 2.484665 3.454174 5.065500 4.457708 17 H 4.185554 2.575330 4.193332 5.824912 4.787440 18 C 3.348062 3.517357 3.982704 4.377141 3.956153 19 H 3.357089 4.180564 4.909882 4.486707 3.669577 20 C 4.112907 3.454223 2.484845 4.457849 5.065684 21 H 4.840377 4.193388 2.575549 4.787660 5.825135 22 C 3.618451 3.982723 3.517443 3.956218 4.377303 23 H 3.853367 4.909943 4.180670 3.669751 4.486979 11 12 13 14 15 11 O 0.000000 12 O 5.352653 0.000000 13 C 4.532923 4.532922 0.000000 14 H 5.418371 5.418298 1.102743 0.000000 15 H 4.690749 4.690739 1.091446 1.773302 0.000000 16 C 4.861001 3.357032 1.512390 2.133702 2.221105 17 H 5.792815 3.169635 2.299790 2.711040 2.719983 18 C 4.601462 3.698957 2.338746 2.776555 3.299470 19 H 5.256876 3.661071 3.384074 3.731432 4.315097 20 C 3.357111 4.861168 1.512386 2.133710 2.221097 21 H 3.169813 5.792983 2.299800 2.711099 2.719967 22 C 3.698913 4.601643 2.338744 2.776558 3.299466 23 H 3.661062 5.257128 3.384072 3.731434 4.315092 16 17 18 19 20 16 C 0.000000 17 H 1.084666 0.000000 18 C 1.405295 2.205156 0.000000 19 H 2.215201 2.647280 1.084467 0.000000 20 C 2.309175 3.364389 2.281890 3.323731 0.000000 21 H 3.364391 4.392314 3.318238 4.322874 1.084664 22 C 2.281892 3.318234 1.399710 2.213117 1.405294 23 H 3.323733 4.322872 2.213117 2.658993 2.215200 21 22 23 21 H 0.000000 22 C 2.205160 0.000000 23 H 2.647283 1.084467 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110028 -1.461909 -0.257884 2 6 0 -0.138978 -0.704641 -1.079224 3 6 0 -0.138767 0.704625 -1.079292 4 6 0 -1.109488 1.462280 -0.257931 5 6 0 -1.919218 0.672929 0.710053 6 6 0 -1.919473 -0.672230 0.710077 7 1 0 0.223983 -1.246750 -1.947773 8 1 0 0.224364 1.246555 -1.947880 9 1 0 -2.546407 1.253836 1.382051 10 1 0 -2.546885 -1.252875 1.382094 11 8 0 -1.259714 2.676544 -0.357644 12 8 0 -1.260732 -2.676109 -0.357600 13 6 0 2.386210 -0.000479 -0.654590 14 1 0 3.450990 -0.000752 -0.367736 15 1 0 2.333685 -0.000486 -1.744772 16 6 0 1.704580 -1.154880 0.045454 17 1 0 1.868862 -2.196496 -0.208612 18 6 0 1.370134 -0.700031 1.332354 19 1 0 1.040309 -1.329570 2.151479 20 6 0 1.705166 1.154295 0.045400 21 1 0 1.869895 2.195818 -0.208748 22 6 0 1.370491 0.699679 1.332321 23 1 0 1.040992 1.329423 2.151419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0444419 0.9915910 0.6659541 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3969643060 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000026 -0.008185 -0.000273 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.529136443 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000085908 -0.000219076 0.000042943 2 6 -0.000059630 -0.000216033 -0.000226655 3 6 -0.000058527 0.000218947 -0.000225963 4 6 -0.000079590 0.000220709 0.000040235 5 6 0.000019311 -0.000086462 0.000020301 6 6 0.000022162 0.000087154 0.000018638 7 1 -0.000015856 0.000057313 0.000057164 8 1 -0.000013100 -0.000056601 0.000058990 9 1 0.000020879 -0.000051072 0.000032011 10 1 0.000021499 0.000050316 0.000031531 11 8 -0.000122382 -0.000408306 -0.000104401 12 8 -0.000118780 0.000406733 -0.000104045 13 6 -0.000074632 0.000001442 0.000061946 14 1 -0.000097115 0.000000866 0.000035848 15 1 -0.000044218 -0.000000412 0.000049385 16 6 0.000122548 0.000114794 0.000049310 17 1 0.000089556 0.000028255 0.000047782 18 6 0.000184381 0.000103531 0.000069547 19 1 -0.000049452 0.000017413 -0.000058953 20 6 0.000120551 -0.000120854 0.000054603 21 1 0.000089205 -0.000028358 0.000046348 22 6 0.000179800 -0.000103184 0.000062800 23 1 -0.000050703 -0.000017117 -0.000059362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408306 RMS 0.000117808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380506 RMS 0.000075618 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02707 0.00324 0.00540 0.00648 0.00832 Eigenvalues --- 0.01181 0.01227 0.01446 0.01526 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02750 0.03102 Eigenvalues --- 0.03330 0.03521 0.03709 0.03979 0.04175 Eigenvalues --- 0.04460 0.04587 0.05156 0.05308 0.05533 Eigenvalues --- 0.06307 0.07484 0.07631 0.09404 0.09690 Eigenvalues --- 0.10228 0.10499 0.10925 0.11856 0.13835 Eigenvalues --- 0.15730 0.15923 0.17544 0.20359 0.21246 Eigenvalues --- 0.22510 0.24144 0.24790 0.28126 0.29746 Eigenvalues --- 0.30812 0.31282 0.31403 0.33360 0.33441 Eigenvalues --- 0.34368 0.34480 0.35022 0.35100 0.38293 Eigenvalues --- 0.38369 0.38415 0.38590 0.40299 0.41655 Eigenvalues --- 0.59111 0.87877 0.88025 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D69 1 -0.55344 -0.55299 -0.15426 0.15424 0.15088 D60 D5 D32 D2 D31 1 -0.15088 0.13023 -0.13012 0.11631 -0.11624 RFO step: Lambda0=1.947230805D-06 Lambda=-2.19864503D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498842 RMS(Int)= 0.00002079 Iteration 2 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79717 0.00005 0.00000 0.00024 0.00023 2.79741 R2 2.81293 -0.00004 0.00000 -0.00015 -0.00014 2.81278 R3 2.31978 -0.00038 0.00000 -0.00048 -0.00048 2.31929 R4 2.66313 0.00003 0.00000 0.00137 0.00136 2.66449 R5 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05258 R6 4.16869 0.00029 0.00000 -0.00227 -0.00227 4.16642 R7 2.79716 0.00005 0.00000 0.00023 0.00023 2.79739 R8 2.05277 -0.00008 0.00000 -0.00019 -0.00019 2.05257 R9 4.16907 0.00028 0.00000 -0.00243 -0.00243 4.16664 R10 2.81292 -0.00004 0.00000 -0.00014 -0.00013 2.81279 R11 2.31978 -0.00038 0.00000 -0.00049 -0.00049 2.31930 R12 2.54198 -0.00023 0.00000 -0.00035 -0.00034 2.54164 R13 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R14 2.05485 -0.00002 0.00000 -0.00007 -0.00007 2.05479 R15 2.08388 -0.00008 0.00000 -0.00028 -0.00028 2.08360 R16 2.06253 -0.00005 0.00000 -0.00016 -0.00016 2.06238 R17 2.85800 -0.00015 0.00000 -0.00041 -0.00041 2.85759 R18 2.85800 -0.00015 0.00000 -0.00041 -0.00041 2.85759 R19 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R20 2.65562 -0.00004 0.00000 0.00074 0.00073 2.65636 R21 2.04935 -0.00003 0.00000 -0.00007 -0.00007 2.04928 R22 2.64507 -0.00015 0.00000 -0.00097 -0.00097 2.64410 R23 2.04972 -0.00002 0.00000 0.00003 0.00003 2.04975 R24 2.65562 -0.00004 0.00000 0.00072 0.00072 2.65634 R25 2.04935 -0.00003 0.00000 -0.00006 -0.00006 2.04928 A1 2.03327 0.00008 0.00000 0.00019 0.00016 2.03343 A2 2.14300 0.00000 0.00000 -0.00019 -0.00018 2.14282 A3 2.10690 -0.00008 0.00000 0.00000 0.00001 2.10691 A4 2.10799 -0.00008 0.00000 -0.00120 -0.00122 2.10677 A5 1.99057 0.00005 0.00000 -0.00030 -0.00030 1.99027 A6 1.73243 0.00012 0.00000 0.00326 0.00327 1.73570 A7 2.09320 0.00000 0.00000 -0.00075 -0.00075 2.09245 A8 1.77624 -0.00004 0.00000 -0.00014 -0.00014 1.77610 A9 1.59735 0.00000 0.00000 0.00204 0.00204 1.59939 A10 2.10800 -0.00008 0.00000 -0.00120 -0.00122 2.10678 A11 2.09321 0.00000 0.00000 -0.00075 -0.00075 2.09247 A12 1.77616 -0.00004 0.00000 -0.00012 -0.00012 1.77605 A13 1.99058 0.00005 0.00000 -0.00030 -0.00030 1.99028 A14 1.73241 0.00012 0.00000 0.00327 0.00327 1.73569 A15 1.59735 0.00000 0.00000 0.00202 0.00201 1.59936 A16 2.03327 0.00008 0.00000 0.00019 0.00016 2.03343 A17 2.14301 0.00000 0.00000 -0.00019 -0.00018 2.14283 A18 2.10690 -0.00008 0.00000 -0.00001 0.00001 2.10690 A19 2.12987 -0.00001 0.00000 -0.00078 -0.00080 2.12907 A20 2.01789 0.00005 0.00000 0.00071 0.00072 2.01861 A21 2.13425 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A22 2.12986 -0.00001 0.00000 -0.00077 -0.00079 2.12907 A23 2.01790 0.00005 0.00000 0.00070 0.00071 2.01861 A24 2.13424 -0.00005 0.00000 -0.00008 -0.00007 2.13417 A25 1.88209 0.00004 0.00000 0.00057 0.00057 1.88266 A26 1.89082 -0.00004 0.00000 -0.00020 -0.00020 1.89062 A27 1.89083 -0.00004 0.00000 -0.00021 -0.00021 1.89062 A28 2.02711 0.00000 0.00000 -0.00012 -0.00012 2.02699 A29 2.02710 0.00000 0.00000 -0.00011 -0.00011 2.02700 A30 1.73718 0.00004 0.00000 -0.00001 -0.00001 1.73717 A31 1.55567 -0.00001 0.00000 -0.00007 -0.00008 1.55560 A32 1.77538 -0.00001 0.00000 0.00230 0.00230 1.77768 A33 1.77412 0.00008 0.00000 0.00204 0.00204 1.77617 A34 2.16074 0.00002 0.00000 -0.00098 -0.00099 2.15976 A35 1.85885 -0.00003 0.00000 -0.00058 -0.00059 1.85826 A36 2.16683 -0.00002 0.00000 -0.00056 -0.00057 2.16627 A37 2.18484 -0.00002 0.00000 -0.00015 -0.00015 2.18469 A38 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A39 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A40 1.55559 -0.00001 0.00000 -0.00004 -0.00005 1.55554 A41 1.77542 -0.00001 0.00000 0.00225 0.00225 1.77768 A42 1.77406 0.00008 0.00000 0.00208 0.00208 1.77613 A43 2.16077 0.00001 0.00000 -0.00100 -0.00100 2.15977 A44 1.85885 -0.00002 0.00000 -0.00058 -0.00058 1.85827 A45 2.16685 -0.00002 0.00000 -0.00055 -0.00056 2.16629 A46 1.90031 0.00000 0.00000 -0.00003 -0.00003 1.90028 A47 2.19026 0.00001 0.00000 0.00003 0.00003 2.19029 A48 2.18484 -0.00002 0.00000 -0.00015 -0.00015 2.18469 D1 -0.16303 -0.00007 0.00000 -0.01199 -0.01199 -0.17501 D2 -2.85774 0.00000 0.00000 -0.00665 -0.00664 -2.86438 D3 1.75224 -0.00006 0.00000 -0.01037 -0.01037 1.74187 D4 2.97279 -0.00010 0.00000 -0.01341 -0.01341 2.95938 D5 0.27807 -0.00004 0.00000 -0.00807 -0.00807 0.27001 D6 -1.39513 -0.00010 0.00000 -0.01180 -0.01180 -1.40693 D7 0.16518 0.00008 0.00000 0.01223 0.01223 0.17741 D8 -3.02748 0.00004 0.00000 0.00905 0.00904 -3.01844 D9 -2.97076 0.00011 0.00000 0.01362 0.01362 -2.95714 D10 0.11976 0.00007 0.00000 0.01043 0.01044 0.13020 D11 0.00011 0.00000 0.00000 -0.00007 -0.00006 0.00004 D12 -2.66881 0.00006 0.00000 0.00550 0.00550 -2.66332 D13 1.89177 0.00009 0.00000 0.00339 0.00339 1.89516 D14 2.66891 -0.00006 0.00000 -0.00562 -0.00562 2.66330 D15 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D16 -1.72261 0.00002 0.00000 -0.00216 -0.00216 -1.72477 D17 -1.89162 -0.00009 0.00000 -0.00350 -0.00350 -1.89512 D18 1.72264 -0.00003 0.00000 0.00207 0.00207 1.72470 D19 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D20 -2.85088 0.00006 0.00000 0.00014 0.00016 -2.85073 D21 1.26096 0.00005 0.00000 0.00089 0.00090 1.26186 D22 -0.98902 0.00004 0.00000 -0.00037 -0.00036 -0.98939 D23 -0.68135 0.00001 0.00000 -0.00001 -0.00001 -0.68137 D24 -2.85270 0.00000 0.00000 0.00073 0.00073 -2.85196 D25 1.18051 -0.00002 0.00000 -0.00053 -0.00053 1.17997 D26 1.43091 0.00000 0.00000 -0.00028 -0.00028 1.43063 D27 -0.74043 -0.00001 0.00000 0.00047 0.00047 -0.73996 D28 -2.99041 -0.00002 0.00000 -0.00080 -0.00080 -2.99121 D29 0.16287 0.00007 0.00000 0.01208 0.01208 0.17495 D30 -2.97294 0.00010 0.00000 0.01351 0.01351 -2.95943 D31 2.85770 0.00000 0.00000 0.00673 0.00672 2.86442 D32 -0.27812 0.00004 0.00000 0.00816 0.00815 -0.26996 D33 -1.75229 0.00006 0.00000 0.01043 0.01043 -1.74186 D34 1.39508 0.00010 0.00000 0.01186 0.01186 1.40694 D35 0.68128 -0.00001 0.00000 0.00010 0.00010 0.68138 D36 2.85264 0.00000 0.00000 -0.00067 -0.00066 2.85197 D37 -1.18056 0.00002 0.00000 0.00060 0.00060 -1.17996 D38 2.85080 -0.00006 0.00000 -0.00005 -0.00007 2.85073 D39 -1.26103 -0.00005 0.00000 -0.00081 -0.00083 -1.26186 D40 0.98895 -0.00004 0.00000 0.00045 0.00044 0.98939 D41 -1.43098 0.00000 0.00000 0.00036 0.00036 -1.43062 D42 0.74037 0.00001 0.00000 -0.00040 -0.00040 0.73997 D43 2.99036 0.00002 0.00000 0.00087 0.00087 2.99123 D44 -0.16514 -0.00008 0.00000 -0.01225 -0.01225 -0.17739 D45 3.02753 -0.00004 0.00000 -0.00907 -0.00907 3.01846 D46 2.97080 -0.00011 0.00000 -0.01365 -0.01365 2.95715 D47 -0.11972 -0.00007 0.00000 -0.01047 -0.01047 -0.13019 D48 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D49 -3.08711 0.00004 0.00000 0.00337 0.00337 -3.08375 D50 3.08712 -0.00004 0.00000 -0.00338 -0.00338 3.08375 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -3.04152 0.00002 0.00000 -0.00005 -0.00005 -3.04156 D53 -1.23414 0.00000 0.00000 0.00255 0.00255 -1.23159 D54 1.46324 -0.00006 0.00000 -0.00213 -0.00213 1.46111 D55 -0.92137 0.00004 0.00000 0.00046 0.00046 -0.92091 D56 0.88601 0.00002 0.00000 0.00306 0.00306 0.88907 D57 -2.69980 -0.00004 0.00000 -0.00162 -0.00162 -2.70142 D58 1.26837 0.00006 0.00000 0.00025 0.00025 1.26862 D59 3.07574 0.00005 0.00000 0.00285 0.00285 3.07859 D60 -0.51007 -0.00002 0.00000 -0.00183 -0.00183 -0.51190 D61 3.04162 -0.00002 0.00000 -0.00002 -0.00002 3.04160 D62 1.23424 0.00000 0.00000 -0.00257 -0.00257 1.23167 D63 -1.46322 0.00006 0.00000 0.00211 0.00211 -1.46111 D64 0.92147 -0.00004 0.00000 -0.00052 -0.00052 0.92094 D65 -0.88591 -0.00002 0.00000 -0.00308 -0.00308 -0.88899 D66 2.69981 0.00004 0.00000 0.00160 0.00160 2.70141 D67 -1.26827 -0.00006 0.00000 -0.00031 -0.00031 -1.26858 D68 -3.07565 -0.00004 0.00000 -0.00286 -0.00286 -3.07851 D69 0.51007 0.00002 0.00000 0.00182 0.00182 0.51189 D70 1.73779 -0.00002 0.00000 -0.00051 -0.00051 1.73728 D71 -1.27601 -0.00001 0.00000 0.00075 0.00075 -1.27526 D72 -2.92960 -0.00001 0.00000 -0.00010 -0.00010 -2.92970 D73 0.33978 0.00000 0.00000 0.00117 0.00117 0.34095 D74 -0.23419 -0.00006 0.00000 -0.00493 -0.00493 -0.23912 D75 3.03520 -0.00005 0.00000 -0.00367 -0.00367 3.03153 D76 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D77 3.01331 -0.00002 0.00000 -0.00129 -0.00129 3.01202 D78 -3.01330 0.00002 0.00000 0.00126 0.00126 -3.01204 D79 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 1.27590 0.00001 0.00000 -0.00067 -0.00067 1.27522 D81 -1.73790 0.00002 0.00000 0.00058 0.00057 -1.73733 D82 -0.33979 0.00000 0.00000 -0.00113 -0.00113 -0.34092 D83 2.92960 0.00001 0.00000 0.00011 0.00012 2.92971 D84 -3.03530 0.00005 0.00000 0.00371 0.00371 -3.03159 D85 0.23409 0.00006 0.00000 0.00496 0.00496 0.23905 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.027285 0.001800 NO RMS Displacement 0.004989 0.001200 NO Predicted change in Energy=-1.004937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707905 0.855474 -0.085664 2 6 0 0.322559 1.609305 -0.834826 3 6 0 0.325280 3.019288 -0.835103 4 6 0 -0.702219 3.777396 -0.086204 5 6 0 -1.570600 2.990777 0.831765 6 6 0 -1.573217 1.645801 0.832015 7 1 0 0.742324 1.067068 -1.677178 8 1 0 0.747182 3.559583 -1.677633 9 1 0 -2.238274 3.572883 1.462386 10 1 0 -2.243151 1.066530 1.462851 11 8 0 -0.852713 4.989508 -0.206410 12 8 0 -0.863114 -0.356084 -0.205439 13 6 0 2.812204 2.309565 -0.236790 14 1 0 3.854326 2.307563 0.123332 15 1 0 2.834963 2.309347 -1.327917 16 6 0 2.081903 1.156690 0.414522 17 1 0 2.264112 0.114892 0.173699 18 6 0 1.662382 1.612540 1.676325 19 1 0 1.276173 0.983782 2.470994 20 6 0 2.086463 3.465516 0.414157 21 1 0 2.272727 4.506510 0.172964 22 6 0 1.665131 3.011734 1.676094 23 1 0 1.281395 3.642267 2.470555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480324 0.000000 3 C 2.512214 1.409987 0.000000 4 C 2.921927 2.512215 1.480314 0.000000 5 C 2.478999 2.875768 2.524603 1.488463 0.000000 6 C 1.488461 2.524610 2.875768 2.479004 1.344978 7 H 2.163528 1.086177 2.166606 3.458870 3.917278 8 H 3.458879 2.166614 1.086175 2.163528 3.463053 9 H 3.481781 3.961148 3.486650 2.190759 1.087345 10 H 2.190759 3.486659 3.961148 3.481787 2.133851 11 O 4.138331 3.633449 2.380060 1.227320 2.363915 12 O 1.227318 2.380063 3.633441 4.138328 3.574605 13 C 3.811612 2.654496 2.654521 3.811610 4.562327 14 H 4.792305 3.725455 3.725496 4.792329 5.513481 15 H 4.026022 2.654312 2.654316 4.025999 4.953539 16 C 2.850253 2.204773 2.848958 3.856185 4.108375 17 H 3.073860 2.649532 3.634869 4.720233 4.838262 18 C 3.048936 2.846229 3.173965 3.658476 3.614552 19 H 3.238754 3.497014 3.997220 4.272889 3.849573 20 C 3.856246 2.849007 2.204889 2.850329 3.711318 21 H 4.720287 3.634913 2.649637 3.073935 4.183614 22 C 3.658489 3.173961 2.846290 3.048980 3.344142 23 H 4.272912 3.997230 3.497090 3.238827 3.353199 6 7 8 9 10 6 C 0.000000 7 H 3.463049 0.000000 8 H 3.917288 2.492519 0.000000 9 H 2.133850 5.001993 4.332765 0.000000 10 H 1.087345 4.332764 5.002004 2.506358 0.000000 11 O 3.574609 4.482504 2.601701 2.590654 4.484363 12 O 2.363916 2.601694 4.482506 4.484360 2.590660 13 C 4.562329 2.811214 2.811208 5.476359 5.476361 14 H 5.513473 3.803318 3.803337 6.365051 6.365037 15 H 4.953549 2.458532 2.458499 5.926217 5.926231 16 C 3.711258 2.485501 3.454343 5.059638 4.451204 17 H 4.183558 2.578416 4.194568 5.821503 4.783612 18 C 3.344109 3.519947 3.984671 4.370793 3.949289 19 H 3.353140 4.183213 4.911791 4.480187 3.661808 20 C 4.108434 3.454410 2.485580 4.451254 5.059689 21 H 4.838314 4.194630 2.578501 4.783659 5.821548 22 C 3.614573 3.984687 3.519979 3.949320 4.370807 23 H 3.849610 4.911816 4.183263 3.661869 4.480213 11 12 13 14 15 11 O 0.000000 12 O 5.345602 0.000000 13 C 4.540334 4.540334 0.000000 14 H 5.427502 5.427462 1.102592 0.000000 15 H 4.694677 4.694705 1.091363 1.773479 0.000000 16 C 4.867035 3.368377 1.512173 2.133256 2.220768 17 H 5.798358 3.185139 2.299020 2.709081 2.719624 18 C 4.612408 3.714114 2.338364 2.774790 3.299387 19 H 5.267494 3.679006 3.383665 3.729716 4.314936 20 C 3.368443 4.867086 1.512169 2.133254 2.220765 21 H 3.185213 5.798405 2.299022 2.709112 2.719609 22 C 3.714155 4.612416 2.338364 2.774797 3.299384 23 H 3.679078 5.267511 3.383666 3.729727 4.314932 16 17 18 19 20 16 C 0.000000 17 H 1.084683 0.000000 18 C 1.405683 2.205201 0.000000 19 H 2.215441 2.647368 1.084433 0.000000 20 C 2.308831 3.363935 2.281761 3.323576 0.000000 21 H 3.363935 4.391626 3.317781 4.322461 1.084682 22 C 2.281765 3.317779 1.399196 2.212633 1.405676 23 H 3.323580 4.322459 2.212633 2.658490 2.215435 21 22 23 21 H 0.000000 22 C 2.205204 0.000000 23 H 2.647372 1.084433 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111936 -1.460937 -0.256518 2 6 0 -0.139186 -0.704991 -1.077287 3 6 0 -0.139177 0.704995 -1.077308 4 6 0 -1.111866 1.460991 -0.256531 5 6 0 -1.910803 0.672537 0.720999 6 6 0 -1.910835 -0.672442 0.721006 7 1 0 0.220230 -1.246267 -1.947701 8 1 0 0.220298 1.246253 -1.947708 9 1 0 -2.532725 1.253244 1.397986 10 1 0 -2.532784 -1.253114 1.397998 11 8 0 -1.272887 2.672833 -0.365267 12 8 0 -1.273015 -2.672769 -0.365260 13 6 0 2.385547 -0.000056 -0.658794 14 1 0 3.450778 -0.000121 -0.374201 15 1 0 2.330134 -0.000031 -1.748750 16 6 0 1.705943 -1.154451 0.042761 17 1 0 1.872427 -2.195853 -0.210820 18 6 0 1.376963 -0.699638 1.331505 19 1 0 1.049833 -1.329282 2.151583 20 6 0 1.706069 1.154380 0.042807 21 1 0 1.872606 2.195773 -0.210769 22 6 0 1.377025 0.699559 1.331524 23 1 0 1.049949 1.329208 2.151620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0447613 0.9890552 0.6659038 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2730904445 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000011 -0.001276 -0.000081 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.529147327 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000015469 -0.000039427 -0.000004089 2 6 -0.000006530 -0.000049063 0.000022161 3 6 -0.000004156 0.000049329 0.000023420 4 6 0.000015148 0.000039810 -0.000003587 5 6 -0.000007355 -0.000019793 0.000015163 6 6 -0.000007321 0.000019997 0.000015179 7 1 0.000017937 -0.000003424 0.000003727 8 1 0.000017618 0.000003333 0.000003331 9 1 -0.000000623 -0.000004042 0.000007420 10 1 -0.000000624 0.000004037 0.000007356 11 8 -0.000017489 -0.000051997 -0.000001528 12 8 -0.000017079 0.000051824 -0.000001396 13 6 -0.000006077 -0.000000065 -0.000029540 14 1 0.000004098 -0.000000120 0.000006236 15 1 -0.000002320 0.000000083 -0.000003698 16 6 0.000030476 0.000021288 0.000014779 17 1 0.000001994 0.000003062 0.000005939 18 6 -0.000024303 -0.000077216 -0.000046057 19 1 -0.000007899 0.000000416 -0.000004236 20 6 0.000028876 -0.000021642 0.000012345 21 1 0.000002090 -0.000003086 0.000006230 22 6 -0.000023946 0.000077123 -0.000044829 23 1 -0.000007986 -0.000000428 -0.000004327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077216 RMS 0.000023853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049332 RMS 0.000014042 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02689 0.00324 0.00540 0.00594 0.00832 Eigenvalues --- 0.01179 0.01227 0.01446 0.01522 0.01854 Eigenvalues --- 0.01999 0.02173 0.02215 0.02756 0.03102 Eigenvalues --- 0.03331 0.03521 0.03709 0.03978 0.04178 Eigenvalues --- 0.04459 0.04584 0.05154 0.05307 0.05532 Eigenvalues --- 0.06307 0.07483 0.07632 0.09402 0.09700 Eigenvalues --- 0.10229 0.10509 0.10924 0.11855 0.13835 Eigenvalues --- 0.15747 0.15921 0.17536 0.20358 0.21254 Eigenvalues --- 0.22507 0.24132 0.24789 0.28125 0.29738 Eigenvalues --- 0.30812 0.31295 0.31395 0.33359 0.33441 Eigenvalues --- 0.34368 0.34481 0.35022 0.35100 0.38293 Eigenvalues --- 0.38369 0.38415 0.38590 0.40290 0.41657 Eigenvalues --- 0.59107 0.87868 0.88023 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D60 1 -0.55309 -0.55268 -0.15436 0.15435 -0.15062 D69 D5 D32 D2 D31 1 0.15062 0.13114 -0.13103 0.11733 -0.11726 RFO step: Lambda0=1.256597194D-09 Lambda=-3.32480204D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053291 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79741 0.00001 0.00000 0.00000 0.00000 2.79741 R2 2.81278 0.00002 0.00000 0.00007 0.00007 2.81286 R3 2.31929 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R4 2.66449 0.00003 0.00000 0.00018 0.00018 2.66466 R5 2.05258 0.00001 0.00000 0.00002 0.00002 2.05259 R6 4.16642 -0.00003 0.00000 -0.00036 -0.00036 4.16606 R7 2.79739 0.00001 0.00000 0.00002 0.00002 2.79741 R8 2.05257 0.00001 0.00000 0.00002 0.00002 2.05259 R9 4.16664 -0.00003 0.00000 -0.00057 -0.00057 4.16607 R10 2.81279 0.00002 0.00000 0.00007 0.00007 2.81286 R11 2.31930 -0.00005 0.00000 -0.00007 -0.00007 2.31923 R12 2.54164 -0.00002 0.00000 -0.00005 -0.00005 2.54159 R13 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R14 2.05479 0.00000 0.00000 0.00001 0.00001 2.05479 R15 2.08360 0.00001 0.00000 0.00002 0.00002 2.08362 R16 2.06238 0.00000 0.00000 0.00001 0.00001 2.06238 R17 2.85759 0.00001 0.00000 -0.00001 -0.00001 2.85758 R18 2.85759 0.00001 0.00000 0.00000 0.00000 2.85758 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65636 -0.00004 0.00000 -0.00007 -0.00007 2.65629 R21 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 R22 2.64410 0.00005 0.00000 0.00011 0.00011 2.64421 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65634 -0.00004 0.00000 -0.00005 -0.00005 2.65629 R25 2.04928 0.00000 0.00000 -0.00001 -0.00001 2.04927 A1 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A2 2.14282 0.00001 0.00000 0.00004 0.00004 2.14287 A3 2.10691 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A4 2.10677 -0.00001 0.00000 -0.00011 -0.00011 2.10666 A5 1.99027 0.00001 0.00000 0.00005 0.00005 1.99032 A6 1.73570 0.00000 0.00000 0.00033 0.00033 1.73603 A7 2.09245 0.00000 0.00000 -0.00003 -0.00003 2.09242 A8 1.77610 0.00000 0.00000 -0.00003 -0.00003 1.77606 A9 1.59939 0.00000 0.00000 -0.00009 -0.00009 1.59929 A10 2.10678 -0.00001 0.00000 -0.00012 -0.00012 2.10666 A11 2.09247 0.00000 0.00000 -0.00005 -0.00005 2.09242 A12 1.77605 0.00000 0.00000 0.00002 0.00002 1.77606 A13 1.99028 0.00001 0.00000 0.00003 0.00003 1.99031 A14 1.73569 0.00001 0.00000 0.00035 0.00035 1.73604 A15 1.59936 0.00000 0.00000 -0.00006 -0.00006 1.59930 A16 2.03343 0.00001 0.00000 0.00002 0.00002 2.03345 A17 2.14283 0.00001 0.00000 0.00004 0.00004 2.14287 A18 2.10690 -0.00002 0.00000 -0.00006 -0.00006 2.10685 A19 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A20 2.01861 0.00001 0.00000 0.00007 0.00007 2.01868 A21 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A22 2.12907 0.00000 0.00000 -0.00008 -0.00008 2.12899 A23 2.01861 0.00001 0.00000 0.00006 0.00006 2.01868 A24 2.13417 -0.00001 0.00000 0.00000 0.00000 2.13417 A25 1.88266 0.00000 0.00000 0.00004 0.00004 1.88270 A26 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A27 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89062 A28 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A29 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A30 1.73717 0.00000 0.00000 -0.00003 -0.00003 1.73714 A31 1.55560 0.00002 0.00000 0.00009 0.00009 1.55569 A32 1.77768 0.00001 0.00000 0.00017 0.00017 1.77785 A33 1.77617 -0.00004 0.00000 -0.00039 -0.00039 1.77578 A34 2.15976 0.00000 0.00000 -0.00007 -0.00007 2.15969 A35 1.85826 0.00001 0.00000 0.00012 0.00012 1.85838 A36 2.16627 0.00000 0.00000 -0.00001 -0.00001 2.16626 A37 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A38 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A39 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A40 1.55554 0.00002 0.00000 0.00014 0.00014 1.55569 A41 1.77768 0.00001 0.00000 0.00019 0.00019 1.77786 A42 1.77613 -0.00004 0.00000 -0.00036 -0.00036 1.77578 A43 2.15977 0.00000 0.00000 -0.00008 -0.00008 2.15969 A44 1.85827 0.00001 0.00000 0.00011 0.00011 1.85838 A45 2.16629 0.00000 0.00000 -0.00003 -0.00003 2.16626 A46 1.90028 0.00000 0.00000 -0.00003 -0.00003 1.90026 A47 2.19029 0.00000 0.00000 0.00000 0.00000 2.19029 A48 2.18469 0.00000 0.00000 0.00000 0.00000 2.18470 D1 -0.17501 -0.00001 0.00000 -0.00106 -0.00106 -0.17607 D2 -2.86438 -0.00001 0.00000 -0.00086 -0.00086 -2.86524 D3 1.74187 -0.00001 0.00000 -0.00091 -0.00091 1.74095 D4 2.95938 -0.00001 0.00000 -0.00119 -0.00119 2.95819 D5 0.27001 -0.00001 0.00000 -0.00099 -0.00099 0.26902 D6 -1.40693 -0.00001 0.00000 -0.00105 -0.00105 -1.40797 D7 0.17741 0.00001 0.00000 0.00110 0.00110 0.17851 D8 -3.01844 0.00000 0.00000 0.00084 0.00084 -3.01760 D9 -2.95714 0.00001 0.00000 0.00123 0.00123 -2.95591 D10 0.13020 0.00001 0.00000 0.00097 0.00097 0.13117 D11 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D12 -2.66332 0.00000 0.00000 0.00028 0.00028 -2.66304 D13 1.89516 0.00000 0.00000 0.00035 0.00035 1.89551 D14 2.66330 0.00000 0.00000 -0.00024 -0.00024 2.66305 D15 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00001 D16 -1.72477 0.00001 0.00000 0.00015 0.00015 -1.72462 D17 -1.89512 0.00000 0.00000 -0.00039 -0.00039 -1.89551 D18 1.72470 -0.00001 0.00000 -0.00006 -0.00006 1.72464 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -2.85073 0.00001 0.00000 0.00002 0.00002 -2.85071 D21 1.26186 0.00001 0.00000 0.00004 0.00004 1.26190 D22 -0.98939 0.00002 0.00000 0.00014 0.00014 -0.98924 D23 -0.68137 0.00000 0.00000 0.00001 0.00001 -0.68136 D24 -2.85196 0.00000 0.00000 0.00004 0.00004 -2.85193 D25 1.17997 0.00002 0.00000 0.00014 0.00014 1.18011 D26 1.43063 0.00000 0.00000 -0.00005 -0.00005 1.43058 D27 -0.73996 -0.00001 0.00000 -0.00003 -0.00003 -0.73999 D28 -2.99121 0.00001 0.00000 0.00008 0.00008 -2.99113 D29 0.17495 0.00001 0.00000 0.00113 0.00113 0.17608 D30 -2.95943 0.00001 0.00000 0.00125 0.00125 -2.95818 D31 2.86442 0.00001 0.00000 0.00081 0.00081 2.86523 D32 -0.26996 0.00001 0.00000 0.00093 0.00093 -0.26903 D33 -1.74186 0.00001 0.00000 0.00091 0.00091 -1.74095 D34 1.40694 0.00001 0.00000 0.00104 0.00104 1.40798 D35 0.68138 0.00000 0.00000 -0.00003 -0.00003 0.68135 D36 2.85197 0.00000 0.00000 -0.00005 -0.00005 2.85193 D37 -1.17996 -0.00002 0.00000 -0.00015 -0.00015 -1.18011 D38 2.85073 -0.00001 0.00000 -0.00003 -0.00003 2.85071 D39 -1.26186 -0.00001 0.00000 -0.00005 -0.00005 -1.26191 D40 0.98939 -0.00002 0.00000 -0.00015 -0.00015 0.98924 D41 -1.43062 0.00000 0.00000 0.00003 0.00003 -1.43058 D42 0.73997 0.00001 0.00000 0.00001 0.00001 0.73999 D43 2.99123 -0.00001 0.00000 -0.00009 -0.00009 2.99113 D44 -0.17739 -0.00001 0.00000 -0.00113 -0.00113 -0.17852 D45 3.01846 0.00000 0.00000 -0.00086 -0.00086 3.01759 D46 2.95715 -0.00001 0.00000 -0.00125 -0.00125 2.95591 D47 -0.13019 -0.00001 0.00000 -0.00098 -0.00098 -0.13117 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -3.08375 0.00000 0.00000 0.00028 0.00028 -3.08347 D50 3.08375 0.00000 0.00000 -0.00028 -0.00028 3.08347 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -3.04156 -0.00002 0.00000 -0.00017 -0.00017 -3.04173 D53 -1.23159 0.00000 0.00000 0.00009 0.00009 -1.23150 D54 1.46111 0.00002 0.00000 0.00021 0.00021 1.46131 D55 -0.92091 -0.00002 0.00000 -0.00012 -0.00012 -0.92102 D56 0.88907 0.00000 0.00000 0.00014 0.00014 0.88921 D57 -2.70142 0.00002 0.00000 0.00025 0.00025 -2.70117 D58 1.26862 -0.00002 0.00000 -0.00015 -0.00015 1.26847 D59 3.07859 0.00001 0.00000 0.00011 0.00011 3.07870 D60 -0.51190 0.00002 0.00000 0.00022 0.00022 -0.51167 D61 3.04160 0.00002 0.00000 0.00013 0.00013 3.04173 D62 1.23167 0.00000 0.00000 -0.00018 -0.00018 1.23149 D63 -1.46111 -0.00002 0.00000 -0.00019 -0.00019 -1.46131 D64 0.92094 0.00002 0.00000 0.00008 0.00008 0.92103 D65 -0.88899 0.00000 0.00000 -0.00023 -0.00023 -0.88922 D66 2.70141 -0.00002 0.00000 -0.00024 -0.00024 2.70117 D67 -1.26858 0.00002 0.00000 0.00011 0.00011 -1.26847 D68 -3.07851 -0.00001 0.00000 -0.00020 -0.00020 -3.07872 D69 0.51189 -0.00002 0.00000 -0.00021 -0.00021 0.51168 D70 1.73728 -0.00002 0.00000 -0.00032 -0.00032 1.73696 D71 -1.27526 -0.00002 0.00000 -0.00016 -0.00016 -1.27542 D72 -2.92970 -0.00001 0.00000 -0.00031 -0.00031 -2.93001 D73 0.34095 -0.00001 0.00000 -0.00016 -0.00016 0.34080 D74 -0.23912 0.00001 0.00000 -0.00022 -0.00022 -0.23934 D75 3.03153 0.00000 0.00000 -0.00006 -0.00006 3.03147 D76 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D77 3.01202 0.00000 0.00000 -0.00016 -0.00016 3.01186 D78 -3.01204 0.00000 0.00000 0.00018 0.00018 -3.01185 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.27522 0.00002 0.00000 0.00018 0.00018 1.27541 D81 -1.73733 0.00002 0.00000 0.00037 0.00037 -1.73696 D82 -0.34092 0.00001 0.00000 0.00011 0.00011 -0.34081 D83 2.92971 0.00001 0.00000 0.00030 0.00030 2.93001 D84 -3.03159 0.00000 0.00000 0.00012 0.00012 -3.03147 D85 0.23905 -0.00001 0.00000 0.00030 0.00030 0.23935 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002028 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-1.656115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708021 0.855575 -0.085866 2 6 0 0.322771 1.609264 -0.834720 3 6 0 0.325520 3.019341 -0.834969 4 6 0 -0.702329 3.777307 -0.086383 5 6 0 -1.570048 2.990765 0.832337 6 6 0 -1.572669 1.645818 0.832575 7 1 0 0.742648 1.067062 -1.677050 8 1 0 0.747496 3.559602 -1.677497 9 1 0 -2.237397 3.572871 1.463308 10 1 0 -2.242281 1.066540 1.463751 11 8 0 -0.853746 4.989179 -0.207459 12 8 0 -0.864158 -0.355741 -0.206512 13 6 0 2.812369 2.309556 -0.236720 14 1 0 3.854435 2.307585 0.123593 15 1 0 2.835278 2.309319 -1.327846 16 6 0 2.081978 1.156696 0.414503 17 1 0 2.264358 0.114912 0.173764 18 6 0 1.661925 1.612509 1.676101 19 1 0 1.275262 0.983756 2.470550 20 6 0 2.086484 3.465488 0.414096 21 1 0 2.272937 4.506468 0.172997 22 6 0 1.664660 3.011762 1.675857 23 1 0 1.280459 3.642298 2.470085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480325 0.000000 3 C 2.512220 1.410080 0.000000 4 C 2.921738 2.512219 1.480326 0.000000 5 C 2.478956 2.875828 2.524660 1.488500 0.000000 6 C 1.488501 2.524659 2.875829 2.478956 1.344950 7 H 2.163569 1.086185 2.166677 3.458844 3.917424 8 H 3.458842 2.166675 1.086185 2.163569 3.463215 9 H 3.481757 3.961205 3.486692 2.190838 1.087349 10 H 2.190839 3.486691 3.961206 3.481756 2.133828 11 O 4.137959 3.633382 2.380062 1.227281 2.363879 12 O 1.227281 2.380062 3.633383 4.137959 3.574435 13 C 3.811818 2.654451 2.654452 3.811822 4.562072 14 H 4.792515 3.725408 3.725410 4.792522 5.513081 15 H 4.026270 2.654419 2.654420 4.026274 4.953550 16 C 2.850462 2.204583 2.848819 3.856274 4.108003 17 H 3.074251 2.649507 3.634879 4.720385 4.838069 18 C 3.048626 2.845623 3.173426 3.658196 3.613471 19 H 3.238071 3.496185 3.996508 4.272317 3.848066 20 C 3.856276 2.848823 2.204587 2.850471 3.710864 21 H 4.720396 3.634891 2.649523 3.074274 4.183374 22 C 3.658199 3.173431 2.845629 3.048637 3.342948 23 H 4.272326 3.996515 3.496194 3.238087 3.351433 6 7 8 9 10 6 C 0.000000 7 H 3.463216 0.000000 8 H 3.917423 2.492545 0.000000 9 H 2.133828 5.002159 4.332946 0.000000 10 H 1.087348 4.332947 5.002156 2.506335 0.000000 11 O 3.574435 4.482317 2.601668 2.590730 4.484202 12 O 2.363879 2.601668 4.482314 4.484202 2.590730 13 C 4.562071 2.811064 2.811077 5.475965 5.475963 14 H 5.513079 3.803213 3.803228 6.364448 6.364445 15 H 4.953549 2.458505 2.458515 5.926140 5.926139 16 C 3.710858 2.485243 3.454166 5.059140 4.450648 17 H 4.183357 2.578314 4.194511 5.821185 4.783247 18 C 3.342939 3.519404 3.984216 4.369555 3.947911 19 H 3.351417 4.182487 4.911192 4.478485 3.659728 20 C 4.108007 3.454162 2.485258 4.450655 5.059144 21 H 4.838083 4.194516 2.578343 4.783265 5.821198 22 C 3.613478 3.984212 3.519418 3.947920 4.369561 23 H 3.848079 4.911192 4.182503 3.659745 4.478497 11 12 13 14 15 11 O 0.000000 12 O 5.344929 0.000000 13 C 4.541104 4.541098 0.000000 14 H 5.428398 5.428388 1.102602 0.000000 15 H 4.695297 4.695292 1.091367 1.773517 0.000000 16 C 4.867569 3.369398 1.512166 2.133255 2.220761 17 H 5.798825 3.186493 2.298972 2.708999 2.719596 18 C 4.612841 3.714746 2.338435 2.774979 3.299394 19 H 5.267619 3.679406 3.383748 3.729994 4.314925 20 C 3.369409 4.867570 1.512167 2.133256 2.220762 21 H 3.186519 5.798833 2.298973 2.708996 2.719599 22 C 3.714758 4.612842 2.338435 2.774977 3.299395 23 H 3.679424 5.267625 3.383747 3.729991 4.314926 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405646 2.205161 0.000000 19 H 2.215406 2.647342 1.084429 0.000000 20 C 2.308796 3.363890 2.281763 3.323564 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281762 3.317779 1.399256 2.212685 1.405647 23 H 3.323563 4.322453 2.212684 2.658547 2.215408 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111891 -1.460872 -0.256580 2 6 0 -0.138815 -0.705039 -1.077070 3 6 0 -0.138819 0.705041 -1.077070 4 6 0 -1.111902 1.460866 -0.256580 5 6 0 -1.910100 0.672469 0.721655 6 6 0 -1.910095 -0.672480 0.721654 7 1 0 0.220729 -1.246271 -1.947469 8 1 0 0.220711 1.246273 -1.947474 9 1 0 -2.531689 1.253160 1.398967 10 1 0 -2.531681 -1.253175 1.398966 11 8 0 -1.273943 2.672461 -0.366122 12 8 0 -1.273922 -2.672468 -0.366122 13 6 0 2.385846 0.000005 -0.658615 14 1 0 3.451036 0.000005 -0.373829 15 1 0 2.330582 0.000006 -1.748582 16 6 0 1.706183 -1.154393 0.042862 17 1 0 1.872875 -2.195776 -0.210645 18 6 0 1.376646 -0.699624 1.331439 19 1 0 1.049068 -1.329271 2.151331 20 6 0 1.706183 1.154403 0.042863 21 1 0 1.872883 2.195787 -0.210637 22 6 0 1.376650 0.699631 1.331442 23 1 0 1.049076 1.329276 2.151337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889841 0.6659481 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867644483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000009 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274794688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147515 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.000000553 0.000001713 0.000002562 2 6 0.000005755 -0.000010684 0.000009711 3 6 0.000004780 0.000010929 0.000009237 4 6 0.000000298 -0.000001550 0.000002396 5 6 0.000002637 0.000002429 0.000002225 6 6 0.000002749 -0.000002462 0.000002123 7 1 -0.000001438 0.000000444 -0.000000059 8 1 -0.000000810 -0.000000315 0.000000520 9 1 0.000000071 -0.000000486 0.000001152 10 1 0.000000134 0.000000433 0.000001166 11 8 -0.000001225 0.000000054 0.000001311 12 8 -0.000001097 -0.000000239 0.000001303 13 6 0.000002954 0.000000204 0.000001187 14 1 -0.000000388 0.000000060 -0.000000468 15 1 -0.000000901 -0.000000065 -0.000000972 16 6 0.000000881 0.000005444 -0.000015880 17 1 0.000000423 -0.000000873 0.000004117 18 6 -0.000006274 0.000004668 -0.000004893 19 1 -0.000001078 -0.000000090 0.000000168 20 6 0.000001263 -0.000006438 -0.000014420 21 1 0.000000067 0.000000930 0.000003661 22 6 -0.000007080 -0.000004237 -0.000006329 23 1 -0.000001171 0.000000132 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015880 RMS 0.000004357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013437 RMS 0.000003018 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02706 0.00325 0.00540 0.00696 0.00832 Eigenvalues --- 0.01177 0.01227 0.01446 0.01520 0.01854 Eigenvalues --- 0.02000 0.02173 0.02213 0.02756 0.03102 Eigenvalues --- 0.03339 0.03521 0.03709 0.03978 0.04174 Eigenvalues --- 0.04459 0.04570 0.05152 0.05307 0.05532 Eigenvalues --- 0.06307 0.07483 0.07631 0.09402 0.09501 Eigenvalues --- 0.10228 0.10425 0.10923 0.11855 0.13842 Eigenvalues --- 0.15733 0.15921 0.17535 0.20358 0.21242 Eigenvalues --- 0.22506 0.24131 0.24789 0.28124 0.29725 Eigenvalues --- 0.30812 0.31289 0.31394 0.33359 0.33441 Eigenvalues --- 0.34368 0.34482 0.35021 0.35100 0.38292 Eigenvalues --- 0.38367 0.38415 0.38590 0.40282 0.41657 Eigenvalues --- 0.59100 0.87835 0.88023 Eigenvectors required to have negative eigenvalues: R9 R6 D12 D14 D69 1 -0.55588 -0.55348 0.15704 -0.15674 0.14814 D60 D32 D5 D63 D54 1 -0.14801 -0.11876 0.11823 0.11118 -0.11112 RFO step: Lambda0=5.128054243D-09 Lambda=-1.36563476D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010550 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R2 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R3 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R4 2.66466 0.00001 0.00000 -0.00002 -0.00002 2.66464 R5 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R6 4.16606 -0.00001 0.00000 0.00016 0.00016 4.16621 R7 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79740 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 4.16607 -0.00001 0.00000 0.00017 0.00017 4.16624 R10 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R11 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R12 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R15 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R16 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65629 0.00000 0.00000 -0.00003 -0.00003 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R25 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 A1 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A2 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A3 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A4 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A5 1.99032 0.00000 0.00000 0.00002 0.00002 1.99034 A6 1.73603 0.00000 0.00000 -0.00004 -0.00004 1.73599 A7 2.09242 0.00000 0.00000 0.00001 0.00001 2.09243 A8 1.77606 0.00000 0.00000 0.00000 0.00000 1.77606 A9 1.59929 0.00000 0.00000 -0.00004 -0.00004 1.59925 A10 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A11 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A12 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A13 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A14 1.73604 0.00000 0.00000 -0.00004 -0.00004 1.73599 A15 1.59930 0.00000 0.00000 -0.00005 -0.00005 1.59925 A16 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A17 2.14287 0.00000 0.00000 0.00001 0.00001 2.14288 A18 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A19 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A20 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A21 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A22 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A23 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A24 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A25 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A26 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A27 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A28 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A29 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A30 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A31 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A32 1.77785 0.00000 0.00000 0.00003 0.00003 1.77788 A33 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A34 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A35 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A36 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A37 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A38 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A39 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A40 1.55569 0.00001 0.00000 0.00003 0.00003 1.55571 A41 1.77786 0.00000 0.00000 0.00002 0.00002 1.77788 A42 1.77578 -0.00001 0.00000 -0.00015 -0.00015 1.77563 A43 2.15969 0.00000 0.00000 0.00003 0.00003 2.15972 A44 1.85838 0.00000 0.00000 0.00003 0.00003 1.85841 A45 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A46 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A47 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A48 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 D1 -0.17607 0.00000 0.00000 -0.00005 -0.00005 -0.17613 D2 -2.86524 0.00000 0.00000 -0.00014 -0.00014 -2.86538 D3 1.74095 0.00000 0.00000 -0.00008 -0.00008 1.74087 D4 2.95819 0.00000 0.00000 -0.00006 -0.00006 2.95813 D5 0.26902 0.00000 0.00000 -0.00014 -0.00014 0.26888 D6 -1.40797 0.00000 0.00000 -0.00009 -0.00009 -1.40806 D7 0.17851 0.00000 0.00000 0.00005 0.00005 0.17856 D8 -3.01760 0.00000 0.00000 0.00003 0.00003 -3.01757 D9 -2.95591 0.00000 0.00000 0.00006 0.00006 -2.95585 D10 0.13117 0.00000 0.00000 0.00003 0.00003 0.13120 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -2.66304 0.00000 0.00000 -0.00011 -0.00011 -2.66315 D13 1.89551 0.00000 0.00000 -0.00005 -0.00005 1.89546 D14 2.66305 0.00000 0.00000 0.00010 0.00010 2.66315 D15 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D16 -1.72462 0.00000 0.00000 0.00004 0.00004 -1.72458 D17 -1.89551 0.00000 0.00000 0.00005 0.00005 -1.89546 D18 1.72464 0.00000 0.00000 -0.00006 -0.00006 1.72458 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.85071 0.00000 0.00000 0.00003 0.00003 -2.85068 D21 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26190 D22 -0.98924 0.00000 0.00000 0.00006 0.00006 -0.98918 D23 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D24 -2.85193 0.00000 0.00000 -0.00002 -0.00002 -2.85195 D25 1.18011 0.00000 0.00000 0.00005 0.00005 1.18016 D26 1.43058 0.00000 0.00000 0.00002 0.00002 1.43060 D27 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D28 -2.99113 0.00000 0.00000 0.00005 0.00005 -2.99108 D29 0.17608 0.00000 0.00000 0.00005 0.00005 0.17612 D30 -2.95818 0.00000 0.00000 0.00005 0.00005 -2.95813 D31 2.86523 0.00000 0.00000 0.00015 0.00015 2.86538 D32 -0.26903 0.00000 0.00000 0.00016 0.00016 -0.26887 D33 -1.74095 0.00000 0.00000 0.00008 0.00008 -1.74087 D34 1.40798 0.00000 0.00000 0.00009 0.00009 1.40807 D35 0.68135 0.00000 0.00000 -0.00001 -0.00001 0.68134 D36 2.85193 0.00000 0.00000 0.00003 0.00003 2.85195 D37 -1.18011 0.00000 0.00000 -0.00004 -0.00004 -1.18016 D38 2.85071 0.00000 0.00000 -0.00003 -0.00003 2.85068 D39 -1.26191 0.00000 0.00000 0.00001 0.00001 -1.26190 D40 0.98924 0.00000 0.00000 -0.00006 -0.00006 0.98918 D41 -1.43058 0.00000 0.00000 -0.00002 -0.00002 -1.43060 D42 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D43 2.99113 0.00000 0.00000 -0.00005 -0.00005 2.99109 D44 -0.17852 0.00000 0.00000 -0.00005 -0.00005 -0.17856 D45 3.01759 0.00000 0.00000 -0.00002 -0.00002 3.01757 D46 2.95591 0.00000 0.00000 -0.00006 -0.00006 2.95585 D47 -0.13117 0.00000 0.00000 -0.00003 -0.00003 -0.13120 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -3.08347 0.00000 0.00000 0.00003 0.00003 -3.08344 D50 3.08347 0.00000 0.00000 -0.00003 -0.00003 3.08344 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -3.04173 -0.00001 0.00000 -0.00003 -0.00003 -3.04176 D53 -1.23150 0.00000 0.00000 0.00003 0.00003 -1.23147 D54 1.46131 0.00000 0.00000 0.00011 0.00011 1.46142 D55 -0.92102 -0.00001 0.00000 -0.00004 -0.00004 -0.92107 D56 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D57 -2.70117 0.00000 0.00000 0.00010 0.00010 -2.70107 D58 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D59 3.07870 0.00000 0.00000 0.00003 0.00003 3.07874 D60 -0.51167 0.00000 0.00000 0.00012 0.00012 -0.51156 D61 3.04173 0.00001 0.00000 0.00003 0.00003 3.04177 D62 1.23149 0.00000 0.00000 -0.00001 -0.00001 1.23148 D63 -1.46131 0.00000 0.00000 -0.00012 -0.00012 -1.46142 D64 0.92103 0.00001 0.00000 0.00004 0.00004 0.92107 D65 -0.88922 0.00000 0.00000 0.00000 0.00000 -0.88922 D66 2.70117 0.00000 0.00000 -0.00011 -0.00011 2.70106 D67 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D68 -3.07872 0.00000 0.00000 -0.00001 -0.00001 -3.07873 D69 0.51168 0.00000 0.00000 -0.00012 -0.00012 0.51155 D70 1.73696 0.00000 0.00000 -0.00009 -0.00009 1.73687 D71 -1.27542 0.00000 0.00000 -0.00006 -0.00006 -1.27548 D72 -2.93001 0.00000 0.00000 -0.00009 -0.00009 -2.93011 D73 0.34080 0.00000 0.00000 -0.00007 -0.00007 0.34072 D74 -0.23934 0.00000 0.00000 0.00000 0.00000 -0.23933 D75 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D78 -3.01185 0.00000 0.00000 0.00001 0.00001 -3.01184 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.27541 0.00001 0.00000 0.00007 0.00007 1.27548 D81 -1.73696 0.00000 0.00000 0.00009 0.00009 -1.73688 D82 -0.34081 0.00000 0.00000 0.00009 0.00009 -0.34072 D83 2.93001 0.00000 0.00000 0.00010 0.00010 2.93011 D84 -3.03147 0.00000 0.00000 -0.00004 -0.00004 -3.03150 D85 0.23935 0.00000 0.00000 -0.00002 -0.00002 0.23933 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.264141D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4803 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2273 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0862 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2046 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4803 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0862 -DE/DX = 0.0 ! ! R9 R(3,20) 2.2046 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R11 R(4,11) 1.2273 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3449 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0914 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5122 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4056 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0847 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4056 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5079 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7772 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.7135 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7027 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.0367 -DE/DX = 0.0 ! ! A6 A(1,2,16) 99.4673 -DE/DX = 0.0 ! ! A7 A(3,2,7) 119.8868 -DE/DX = 0.0 ! ! A8 A(3,2,16) 101.761 -DE/DX = 0.0 ! ! A9 A(7,2,16) 91.6326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7026 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.8867 -DE/DX = 0.0 ! ! A12 A(2,3,20) 101.761 -DE/DX = 0.0 ! ! A13 A(4,3,8) 114.0366 -DE/DX = 0.0 ! ! A14 A(4,3,20) 99.4675 -DE/DX = 0.0 ! ! A15 A(8,3,20) 91.6333 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.5079 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.7772 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.7135 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.9823 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.6616 -DE/DX = 0.0 ! ! A21 A(6,5,9) 122.2792 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9823 -DE/DX = 0.0 ! ! A23 A(1,6,10) 115.6616 -DE/DX = 0.0 ! ! A24 A(5,6,10) 122.2791 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.8709 -DE/DX = 0.0 ! ! A26 A(14,13,16) 108.3244 -DE/DX = 0.0 ! ! A27 A(14,13,20) 108.3244 -DE/DX = 0.0 ! ! A28 A(15,13,16) 116.138 -DE/DX = 0.0 ! ! A29 A(15,13,20) 116.1379 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.5309 -DE/DX = 0.0 ! ! A31 A(2,16,13) 89.1344 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.8632 -DE/DX = 0.0 ! ! A33 A(2,16,18) 101.7446 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.7413 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4776 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.1177 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1738 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.8766 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4945 -DE/DX = 0.0 ! ! A40 A(3,20,13) 89.1343 -DE/DX = 0.0 ! ! A41 A(3,20,21) 101.864 -DE/DX = 0.0 ! ! A42 A(3,20,22) 101.7446 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.7412 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4774 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.1175 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.8766 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4945 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1738 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.0883 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -164.1661 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 99.7492 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 169.4915 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 15.4138 -DE/DX = 0.0 ! ! D6 D(12,1,2,16) -80.671 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 10.228 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.8956 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -169.3611 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 7.5153 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -152.581 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 108.6046 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 152.5816 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) 0.0008 -DE/DX = 0.0 ! ! D16 D(7,2,3,20) -98.8136 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -108.6047 -DE/DX = 0.0 ! ! D18 D(16,2,3,8) 98.8145 -DE/DX = 0.0 ! ! D19 D(16,2,3,20) 0.0001 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -163.3337 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 72.3017 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) -56.6794 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) -39.0388 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -163.4034 -DE/DX = 0.0 ! ! D25 D(3,2,16,18) 67.6155 -DE/DX = 0.0 ! ! D26 D(7,2,16,13) 81.9663 -DE/DX = 0.0 ! ! D27 D(7,2,16,17) -42.3983 -DE/DX = 0.0 ! ! D28 D(7,2,16,18) -171.3794 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 10.0886 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -169.4913 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 164.1654 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) -15.4145 -DE/DX = 0.0 ! ! D33 D(20,3,4,5) -99.7491 -DE/DX = 0.0 ! ! D34 D(20,3,4,11) 80.671 -DE/DX = 0.0 ! ! D35 D(2,3,20,13) 39.0387 -DE/DX = 0.0 ! ! D36 D(2,3,20,21) 163.4033 -DE/DX = 0.0 ! ! D37 D(2,3,20,22) -67.6155 -DE/DX = 0.0 ! ! D38 D(4,3,20,13) 163.3335 -DE/DX = 0.0 ! ! D39 D(4,3,20,21) -72.3019 -DE/DX = 0.0 ! ! D40 D(4,3,20,22) 56.6794 -DE/DX = 0.0 ! ! D41 D(8,3,20,13) -81.9665 -DE/DX = 0.0 ! ! D42 D(8,3,20,21) 42.3982 -DE/DX = 0.0 ! ! D43 D(8,3,20,22) 171.3794 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -10.2282 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 172.8954 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) 169.361 -DE/DX = 0.0 ! ! D47 D(11,4,5,9) -7.5154 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -176.6696 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 176.6697 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) -174.2783 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -70.5597 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 83.7269 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) -52.7708 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 50.9479 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -154.7655 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) 72.678 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 176.3966 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -29.3167 -DE/DX = 0.0 ! ! D61 D(14,13,20,3) 174.2785 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 70.559 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -83.7268 -DE/DX = 0.0 ! ! D64 D(15,13,20,3) 52.771 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -50.9486 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 154.7657 -DE/DX = 0.0 ! ! D67 D(16,13,20,3) -72.6779 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -176.3974 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 29.3169 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) 99.5203 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) -73.0761 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -167.8773 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 19.5262 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -13.713 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 173.6906 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0003 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 172.5668 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -172.5665 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(3,20,22,18) 73.0754 -DE/DX = 0.0 ! ! D81 D(3,20,22,23) -99.5207 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -19.5268 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 167.8772 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -173.6902 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) 13.7137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708021 0.855575 -0.085866 2 6 0 0.322771 1.609264 -0.834720 3 6 0 0.325520 3.019341 -0.834969 4 6 0 -0.702329 3.777307 -0.086383 5 6 0 -1.570048 2.990765 0.832337 6 6 0 -1.572669 1.645818 0.832575 7 1 0 0.742648 1.067062 -1.677050 8 1 0 0.747496 3.559602 -1.677497 9 1 0 -2.237397 3.572871 1.463308 10 1 0 -2.242281 1.066540 1.463751 11 8 0 -0.853746 4.989179 -0.207459 12 8 0 -0.864158 -0.355741 -0.206512 13 6 0 2.812369 2.309556 -0.236720 14 1 0 3.854435 2.307585 0.123593 15 1 0 2.835278 2.309319 -1.327846 16 6 0 2.081978 1.156696 0.414503 17 1 0 2.264358 0.114912 0.173764 18 6 0 1.661925 1.612509 1.676101 19 1 0 1.275262 0.983756 2.470550 20 6 0 2.086484 3.465488 0.414096 21 1 0 2.272937 4.506468 0.172997 22 6 0 1.664660 3.011762 1.675857 23 1 0 1.280459 3.642298 2.470085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480325 0.000000 3 C 2.512220 1.410080 0.000000 4 C 2.921738 2.512219 1.480326 0.000000 5 C 2.478956 2.875828 2.524660 1.488500 0.000000 6 C 1.488501 2.524659 2.875829 2.478956 1.344950 7 H 2.163569 1.086185 2.166677 3.458844 3.917424 8 H 3.458842 2.166675 1.086185 2.163569 3.463215 9 H 3.481757 3.961205 3.486692 2.190838 1.087349 10 H 2.190839 3.486691 3.961206 3.481756 2.133828 11 O 4.137959 3.633382 2.380062 1.227281 2.363879 12 O 1.227281 2.380062 3.633383 4.137959 3.574435 13 C 3.811818 2.654451 2.654452 3.811822 4.562072 14 H 4.792515 3.725408 3.725410 4.792522 5.513081 15 H 4.026270 2.654419 2.654420 4.026274 4.953550 16 C 2.850462 2.204583 2.848819 3.856274 4.108003 17 H 3.074251 2.649507 3.634879 4.720385 4.838069 18 C 3.048626 2.845623 3.173426 3.658196 3.613471 19 H 3.238071 3.496185 3.996508 4.272317 3.848066 20 C 3.856276 2.848823 2.204587 2.850471 3.710864 21 H 4.720396 3.634891 2.649523 3.074274 4.183374 22 C 3.658199 3.173431 2.845629 3.048637 3.342948 23 H 4.272326 3.996515 3.496194 3.238087 3.351433 6 7 8 9 10 6 C 0.000000 7 H 3.463216 0.000000 8 H 3.917423 2.492545 0.000000 9 H 2.133828 5.002159 4.332946 0.000000 10 H 1.087348 4.332947 5.002156 2.506335 0.000000 11 O 3.574435 4.482317 2.601668 2.590730 4.484202 12 O 2.363879 2.601668 4.482314 4.484202 2.590730 13 C 4.562071 2.811064 2.811077 5.475965 5.475963 14 H 5.513079 3.803213 3.803228 6.364448 6.364445 15 H 4.953549 2.458505 2.458515 5.926140 5.926139 16 C 3.710858 2.485243 3.454166 5.059140 4.450648 17 H 4.183357 2.578314 4.194511 5.821185 4.783247 18 C 3.342939 3.519404 3.984216 4.369555 3.947911 19 H 3.351417 4.182487 4.911192 4.478485 3.659728 20 C 4.108007 3.454162 2.485258 4.450655 5.059144 21 H 4.838083 4.194516 2.578343 4.783265 5.821198 22 C 3.613478 3.984212 3.519418 3.947920 4.369561 23 H 3.848079 4.911192 4.182503 3.659745 4.478497 11 12 13 14 15 11 O 0.000000 12 O 5.344929 0.000000 13 C 4.541104 4.541098 0.000000 14 H 5.428398 5.428388 1.102602 0.000000 15 H 4.695297 4.695292 1.091367 1.773517 0.000000 16 C 4.867569 3.369398 1.512166 2.133255 2.220761 17 H 5.798825 3.186493 2.298972 2.708999 2.719596 18 C 4.612841 3.714746 2.338435 2.774979 3.299394 19 H 5.267619 3.679406 3.383748 3.729994 4.314925 20 C 3.369409 4.867570 1.512167 2.133256 2.220762 21 H 3.186519 5.798833 2.298973 2.708996 2.719599 22 C 3.714758 4.612842 2.338435 2.774977 3.299395 23 H 3.679424 5.267625 3.383747 3.729991 4.314926 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405646 2.205161 0.000000 19 H 2.215406 2.647342 1.084429 0.000000 20 C 2.308796 3.363890 2.281763 3.323564 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281762 3.317779 1.399256 2.212685 1.405647 23 H 3.323563 4.322453 2.212684 2.658547 2.215408 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111891 -1.460872 -0.256580 2 6 0 -0.138815 -0.705039 -1.077070 3 6 0 -0.138819 0.705041 -1.077070 4 6 0 -1.111902 1.460866 -0.256580 5 6 0 -1.910100 0.672469 0.721655 6 6 0 -1.910095 -0.672480 0.721654 7 1 0 0.220729 -1.246271 -1.947469 8 1 0 0.220711 1.246273 -1.947474 9 1 0 -2.531689 1.253160 1.398967 10 1 0 -2.531681 -1.253175 1.398966 11 8 0 -1.273943 2.672461 -0.366122 12 8 0 -1.273922 -2.672468 -0.366122 13 6 0 2.385846 0.000005 -0.658615 14 1 0 3.451036 0.000005 -0.373829 15 1 0 2.330582 0.000006 -1.748582 16 6 0 1.706183 -1.154393 0.042862 17 1 0 1.872875 -2.195776 -0.210645 18 6 0 1.376646 -0.699624 1.331439 19 1 0 1.049068 -1.329271 2.151331 20 6 0 1.706183 1.154403 0.042863 21 1 0 1.872883 2.195787 -0.210637 22 6 0 1.376650 0.699631 1.331442 23 1 0 1.049076 1.329276 2.151337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889841 0.6659481 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03186 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S -0.00007 -0.00002 0.70478 0.69960 -0.00002 2 2S 0.00007 0.00026 0.03544 0.03461 0.00001 3 2PX 0.00002 0.00001 0.00001 0.00000 0.00022 4 2PY -0.00005 -0.00002 -0.00031 -0.00042 0.00006 5 2PZ 0.00000 0.00001 0.00004 0.00004 -0.00005 6 3S -0.00073 -0.00179 -0.01282 -0.00828 -0.00035 7 3PX 0.00069 0.00060 -0.00145 -0.00100 0.00032 8 3PY 0.00562 0.00364 -0.01001 -0.00492 0.00220 9 3PZ 0.00053 0.00014 -0.00112 -0.00037 0.00033 10 4XX -0.00008 -0.00004 -0.00641 -0.00653 0.00015 11 4YY -0.00075 -0.00061 -0.00557 -0.00580 0.00004 12 4ZZ -0.00011 -0.00005 -0.00638 -0.00652 0.00004 13 4XY -0.00010 -0.00008 0.00014 0.00014 0.00003 14 4XZ -0.00006 -0.00001 0.00002 -0.00009 0.00000 15 4YZ -0.00005 -0.00005 0.00008 0.00009 0.00004 16 2 C 1S 0.00004 0.00004 0.00144 0.00146 0.00027 17 2S 0.00025 0.00020 -0.00040 -0.00027 0.00120 18 2PX 0.00007 0.00001 -0.00001 0.00016 0.00001 19 2PY -0.00004 0.00009 0.00011 -0.00011 -0.00011 20 2PZ 0.00003 0.00005 -0.00006 -0.00010 0.00007 21 3S -0.00397 -0.00089 0.01099 0.00335 -0.00865 22 3PX 0.00070 0.00048 -0.00294 -0.00151 -0.00176 23 3PY -0.00177 -0.00043 0.00306 0.00028 -0.00245 24 3PZ -0.00158 -0.00077 0.00370 0.00154 -0.00229 25 4XX 0.00002 0.00004 -0.00022 -0.00022 0.00006 26 4YY -0.00003 0.00003 -0.00021 -0.00020 0.00028 27 4ZZ 0.00004 0.00007 -0.00020 -0.00022 0.00020 28 4XY -0.00002 0.00002 -0.00016 -0.00013 -0.00001 29 4XZ 0.00002 0.00004 0.00003 0.00001 -0.00015 30 4YZ -0.00001 0.00002 0.00010 0.00007 -0.00005 31 3 C 1S -0.00004 0.00004 -0.00143 0.00147 -0.00027 32 2S -0.00024 0.00021 0.00040 -0.00027 -0.00121 33 2PX -0.00007 0.00001 0.00001 0.00016 -0.00001 34 2PY -0.00004 -0.00009 0.00011 0.00010 -0.00011 35 2PZ -0.00003 0.00005 0.00006 -0.00010 -0.00007 36 3S 0.00394 -0.00102 -0.01097 0.00343 0.00866 37 3PX -0.00069 0.00051 0.00293 -0.00153 0.00176 38 3PY -0.00175 0.00048 0.00305 -0.00030 -0.00245 39 3PZ 0.00155 -0.00082 -0.00369 0.00157 0.00229 40 4XX -0.00002 0.00004 0.00022 -0.00022 -0.00006 41 4YY 0.00003 0.00003 0.00021 -0.00020 -0.00028 42 4ZZ -0.00004 0.00007 0.00020 -0.00022 -0.00020 43 4XY -0.00002 -0.00002 -0.00016 0.00014 -0.00001 44 4XZ -0.00002 0.00004 -0.00003 0.00001 0.00015 45 4YZ -0.00001 -0.00002 0.00010 -0.00007 -0.00005 46 4 C 1S 0.00007 -0.00002 -0.69975 0.70464 0.00002 47 2S -0.00006 0.00026 -0.03519 0.03486 -0.00001 48 2PX -0.00002 0.00001 -0.00001 0.00000 -0.00022 49 2PY -0.00005 0.00002 -0.00030 0.00042 0.00006 50 2PZ 0.00000 0.00001 -0.00004 0.00004 0.00005 51 3S 0.00067 -0.00181 0.01277 -0.00838 0.00035 52 3PX -0.00067 0.00063 0.00144 -0.00101 -0.00032 53 3PY 0.00550 -0.00382 -0.00997 0.00499 0.00221 54 3PZ -0.00053 0.00016 0.00112 -0.00038 -0.00033 55 4XX 0.00008 -0.00005 0.00636 -0.00657 -0.00015 56 4YY 0.00073 -0.00063 0.00553 -0.00584 -0.00004 57 4ZZ 0.00011 -0.00006 0.00634 -0.00656 -0.00004 58 4XY -0.00009 0.00009 0.00014 -0.00014 0.00003 59 4XZ 0.00006 -0.00001 -0.00002 -0.00009 0.00000 60 4YZ -0.00005 0.00005 0.00008 -0.00009 0.00004 61 5 C 1S -0.00001 0.00002 -0.00148 0.00153 0.00009 62 2S -0.00014 0.00013 0.00036 -0.00024 0.00005 63 2PX 0.00002 0.00001 0.00006 -0.00010 0.00005 64 2PY -0.00003 -0.00009 0.00011 0.00006 0.00002 65 2PZ -0.00002 -0.00001 -0.00007 0.00018 -0.00005 66 3S 0.00337 -0.00028 -0.01124 0.00280 0.00094 67 3PX 0.00127 -0.00059 -0.00387 0.00143 0.00009 68 3PY -0.00165 0.00072 0.00326 -0.00047 -0.00065 69 3PZ -0.00120 0.00059 0.00386 -0.00155 -0.00012 70 4XX 0.00002 0.00001 0.00016 -0.00020 0.00003 71 4YY 0.00009 -0.00003 0.00026 -0.00020 0.00004 72 4ZZ 0.00001 0.00000 0.00025 -0.00024 0.00006 73 4XY 0.00001 0.00000 0.00009 -0.00007 0.00002 74 4XZ -0.00003 0.00005 -0.00004 0.00001 0.00000 75 4YZ -0.00002 0.00000 -0.00017 0.00015 0.00000 76 6 C 1S 0.00001 0.00002 0.00149 0.00152 -0.00009 77 2S 0.00014 0.00013 -0.00036 -0.00024 -0.00005 78 2PX -0.00002 0.00001 -0.00006 -0.00010 -0.00005 79 2PY -0.00003 0.00009 0.00011 -0.00006 0.00002 80 2PZ 0.00002 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0.002153 0.003231 -0.031799 -0.000098 0.521194 2 C 0.343348 -0.033389 -0.000725 0.007115 0.005149 -0.072884 3 C -0.033389 0.343348 0.007115 -0.000725 -0.072884 0.005149 4 C 0.002153 -0.027287 -0.031799 0.003231 0.521194 -0.000098 5 C -0.000511 0.006578 0.341332 -0.035023 -0.067772 0.005855 6 C 0.006578 -0.000511 -0.035023 0.341332 0.005855 -0.067772 7 H 0.557402 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557402 -0.000159 0.000017 0.002396 -0.000055 9 H 0.000017 -0.000159 0.561665 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561665 -0.000069 0.001997 11 O -0.000055 0.002396 0.001997 -0.000069 8.104010 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104011 13 C -0.003129 -0.003129 0.000000 0.000000 0.000126 0.000126 14 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 15 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 16 C -0.008524 0.000560 0.000009 -0.000037 -0.000009 -0.003074 17 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002478 18 C 0.000742 0.000592 0.000056 -0.000106 0.000091 -0.001457 19 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 20 C 0.000560 -0.008524 -0.000037 0.000009 -0.003073 -0.000009 21 H -0.000070 -0.000165 -0.000002 0.000000 0.002478 0.000000 22 C 0.000592 0.000742 -0.000106 0.000056 -0.001457 0.000091 23 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 13 14 15 16 17 18 1 C 0.001508 -0.000029 0.000334 -0.003648 -0.001178 -0.005183 2 C -0.026552 0.003419 -0.002932 0.104988 -0.014861 -0.002852 3 C -0.026552 0.003419 -0.002933 -0.030005 0.001992 -0.028236 4 C 0.001508 -0.000029 0.000334 -0.000585 -0.000005 -0.001259 5 C 0.000121 -0.000002 -0.000006 -0.001294 -0.000030 0.000805 6 C 0.000121 -0.000002 -0.000006 -0.001227 0.000093 0.004816 7 H -0.003129 0.000053 0.001509 -0.008524 -0.000165 0.000742 8 H -0.003129 0.000053 0.001509 0.000560 -0.000070 0.000592 9 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 10 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 11 O 0.000126 -0.000001 0.000000 -0.000009 0.000000 0.000091 12 O 0.000126 -0.000001 0.000000 -0.003074 0.002478 -0.001457 13 C 5.117048 0.344235 0.368122 0.361802 -0.039364 -0.067753 14 H 0.344235 0.557172 -0.031425 -0.026297 0.000077 -0.002228 15 H 0.368122 -0.031425 0.566598 -0.034352 -0.001140 0.005414 16 C 0.361802 -0.026297 -0.034352 5.066764 0.366381 0.518832 17 H -0.039364 0.000077 -0.001140 0.366381 0.552390 -0.039634 18 C -0.067753 -0.002228 0.005414 0.518832 -0.039634 4.903747 19 H 0.006373 -0.000212 -0.000115 -0.049442 -0.003435 0.370581 20 C 0.361801 -0.026297 -0.034352 -0.072732 0.004904 -0.052842 21 H -0.039364 0.000077 -0.001140 0.004904 -0.000131 0.007082 22 C -0.067752 -0.002228 0.005414 -0.052843 0.007082 0.529001 23 H 0.006373 -0.000212 -0.000115 0.006253 -0.000109 -0.046843 19 20 21 22 23 1 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 2 C -0.000038 -0.030004 0.001992 -0.028236 -0.000308 3 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 4 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 5 C 0.000129 -0.001226 0.000093 0.004816 0.000540 6 C 0.000540 -0.001294 -0.000030 0.000804 0.000129 7 H -0.000049 0.000560 -0.000070 0.000592 0.000005 8 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 9 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 10 H 0.000064 0.000009 0.000000 0.000056 -0.000001 11 O 0.000000 -0.003073 0.002478 -0.001457 0.000040 12 O 0.000040 -0.000009 0.000000 0.000091 0.000000 13 C 0.006373 0.361801 -0.039364 -0.067752 0.006373 14 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 15 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 16 C -0.049442 -0.072732 0.004904 -0.052843 0.006253 17 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 18 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 19 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 20 C 0.006253 5.066762 0.366381 0.518831 -0.049441 21 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 22 C -0.046843 0.518831 -0.039634 4.903749 0.370581 23 H -0.003208 -0.049441 -0.003435 0.370581 0.567625 Mulliken charges: 1 1 C 0.468700 2 C -0.225939 3 C -0.225938 4 C 0.468699 5 C -0.167171 6 C -0.167171 7 H 0.164724 8 H 0.164724 9 H 0.159389 10 H 0.159389 11 O -0.497917 12 O -0.497918 13 C -0.295670 14 H 0.180460 15 H 0.159277 16 C -0.146425 17 H 0.164724 18 C -0.093364 19 H 0.151246 20 C -0.146424 21 H 0.164723 22 C -0.093365 23 H 0.151246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.468700 2 C -0.061215 3 C -0.061214 4 C 0.468699 5 C -0.007782 6 C -0.007782 11 O -0.497917 12 O -0.497918 13 C 0.044068 16 C 0.018299 18 C 0.057882 20 C 0.018299 22 C 0.057881 Electronic spatial extent (au): = 1884.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0003 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0002 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9893 YYYY= -1090.7889 ZZZZ= -386.0637 XXXY= 0.0004 XXXZ= -34.4032 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= -7.6173 ZZZY= 0.0000 XXYY= -360.7433 XXZZ= -246.9334 YYZZ= -210.5963 XXYZ= 0.0001 YYXZ= -16.1757 ZZXY= 0.0000 N-N= 7.762867644483D+02 E-N=-2.891328904732D+03 KE= 5.702169992453D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025288 2 O -19.132684 29.027020 3 O -10.274830 15.888067 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872835 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409408 28 O -0.482318 1.660282 29 O -0.467586 1.060921 30 O -0.467210 1.593699 31 O -0.446774 1.187497 32 O -0.417005 2.128804 33 O -0.407498 1.353670 34 O -0.406957 1.311343 35 O -0.400060 1.633182 36 O -0.395699 1.353827 37 O -0.393202 1.495936 38 O -0.390813 1.748595 39 O -0.378756 1.566619 40 O -0.372115 1.423883 41 O -0.328524 1.280465 42 O -0.286863 1.379692 43 O -0.258061 1.592617 44 O -0.254001 1.804157 45 O -0.251416 1.980401 46 O -0.241143 2.008771 47 V -0.090796 1.805109 48 V -0.037407 1.483855 49 V -0.021621 1.392540 50 V 0.040898 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044282 56 V 0.135805 1.294267 57 V 0.150975 1.218454 58 V 0.151360 1.184663 59 V 0.159623 1.496465 60 V 0.173768 1.333279 61 V 0.174876 1.295631 62 V 0.196985 1.530974 63 V 0.198690 1.664814 64 V 0.206719 1.324330 65 V 0.219136 1.582709 66 V 0.252732 1.680444 67 V 0.269475 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935739 70 V 0.335721 1.539318 71 V 0.345348 2.189863 72 V 0.361944 2.304299 73 V 0.379294 1.639519 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208746 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932926 82 V 0.547859 2.193094 83 V 0.561385 2.008998 84 V 0.566987 2.075029 85 V 0.584462 2.038063 86 V 0.602193 2.223715 87 V 0.617948 2.577737 88 V 0.624377 2.120978 89 V 0.649024 2.522773 90 V 0.656911 2.583013 91 V 0.664585 3.131465 92 V 0.675697 2.673755 93 V 0.692453 2.480181 94 V 0.724763 2.442884 95 V 0.728627 2.462212 96 V 0.745670 2.505153 97 V 0.750020 2.587638 98 V 0.768379 2.422718 99 V 0.792238 2.601136 100 V 0.804182 2.416617 101 V 0.815425 2.547663 102 V 0.821304 2.825083 103 V 0.826042 2.567085 104 V 0.826845 2.690116 105 V 0.839276 2.810817 106 V 0.842469 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677262 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467205 112 V 0.923460 2.539045 113 V 0.928624 2.452586 114 V 0.949060 2.710453 115 V 0.958531 2.419579 116 V 0.968060 2.616391 117 V 0.992044 2.807890 118 V 1.015221 2.381596 119 V 1.046394 3.018592 120 V 1.057888 2.983838 121 V 1.069808 2.755983 122 V 1.092671 2.428657 123 V 1.124894 3.029814 124 V 1.147136 2.334646 125 V 1.181473 2.455760 126 V 1.209170 2.415011 127 V 1.223885 2.486013 128 V 1.233204 2.544752 129 V 1.274250 2.459924 130 V 1.283297 2.411001 131 V 1.341472 2.768418 132 V 1.357895 2.616542 133 V 1.400695 2.537981 134 V 1.407917 2.628021 135 V 1.417841 2.603384 136 V 1.421226 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714487 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869586 144 V 1.640414 2.861978 145 V 1.652418 2.945705 146 V 1.701768 3.250550 147 V 1.771292 2.839884 148 V 1.775275 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922222 151 V 1.845106 3.083815 152 V 1.847203 3.289835 153 V 1.859490 3.252022 154 V 1.890062 3.198340 155 V 1.902547 3.164890 156 V 1.910443 3.312274 157 V 1.919812 3.029875 158 V 1.925173 3.385684 159 V 1.942458 3.435198 160 V 1.983066 3.607422 161 V 1.985866 3.369964 162 V 2.024510 3.655178 163 V 2.042208 3.471549 164 V 2.052205 3.533028 165 V 2.082742 3.426872 166 V 2.098585 3.496932 167 V 2.105076 3.475090 168 V 2.114881 3.611828 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204499 3.613990 172 V 2.217570 3.544398 173 V 2.242028 3.550178 174 V 2.277685 3.603607 175 V 2.282240 3.648776 176 V 2.307532 3.794207 177 V 2.320142 3.783193 178 V 2.344102 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471261 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088743 185 V 2.579768 4.024918 186 V 2.597398 3.867443 187 V 2.628700 4.144970 188 V 2.628834 4.574867 189 V 2.634120 4.187868 190 V 2.655790 4.452509 191 V 2.668950 4.212015 192 V 2.680993 4.189324 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763391 197 V 2.955407 4.473326 198 V 2.969664 4.701171 199 V 2.979063 4.939989 200 V 3.016214 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993182 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443010 210 V 4.365538 10.632060 211 V 4.524756 10.466125 212 V 4.544553 10.816244 213 V 4.638157 10.713853 214 V 4.662114 11.232238 215 V 4.945224 11.803388 Total kinetic energy from orbitals= 5.702169992453D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C11H10O2\SCAN-USER-1\18-Oct-20 16\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-0.708020 5045,0.8555747687,-0.0858659104\C,0.3227709715,1.6092644818,-0.8347204 47\C,0.3255201415,3.0193414625,-0.8349694181\C,-0.7023286219,3.7773069 092,-0.0863833695\C,-1.5700479338,2.990764783,0.8323370935\C,-1.572668 5854,1.6458178107,0.8325750803\H,0.7426478895,1.0670624998,-1.67704968 12\H,0.7474962812,3.559602303,-1.6774973096\H,-2.2373971031,3.57287088 12,1.4633080451\H,-2.2422812605,1.0665404962,1.463751282\O,-0.85374572 73,4.9891786227,-0.207459221\O,-0.8641584287,-0.3557406476,-0.20651159 04\C,2.8123685679,2.30955595,-0.2367199145\H,3.8544346088,2.3075852869 ,0.1235934997\H,2.8352780449,2.3093189812,-1.3278464304\C,2.0819780407 ,1.1566964035,0.4145030607\H,2.2643575749,0.1149124415,0.1737643095\C, 1.6619249546,1.6125089083,1.6761013222\H,1.2752623168,0.9837564834,2.4 705495825\C,2.086484101,3.4654884476,0.414095688\H,2.272937446,4.50646 76459,0.1729969498\C,1.6646600712,3.0117618703,1.6758569624\H,1.280458 9849,3.6422982703,2.4700854466\\Version=ES64L-G09RevD.01\State=1-A\HF= -575.5291475\RMSD=6.529e-09\RMSF=4.357e-06\Dipole=1.1606439,-0.0021793 ,0.483646\Quadrupole=5.0293286,-10.4280845,5.3987559,-0.0307992,-3.903 5603,0.0104258\PG=C01 [X(C11H10O2)]\\@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 1 hours 8 minutes 41.3 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 18 16:58:31 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7080205045,0.8555747687,-0.0858659104 C,0,0.3227709715,1.6092644818,-0.834720447 C,0,0.3255201415,3.0193414625,-0.8349694181 C,0,-0.7023286219,3.7773069092,-0.0863833695 C,0,-1.5700479338,2.990764783,0.8323370935 C,0,-1.5726685854,1.6458178107,0.8325750803 H,0,0.7426478895,1.0670624998,-1.6770496812 H,0,0.7474962812,3.559602303,-1.6774973096 H,0,-2.2373971031,3.5728708812,1.4633080451 H,0,-2.2422812605,1.0665404962,1.463751282 O,0,-0.8537457273,4.9891786227,-0.207459221 O,0,-0.8641584287,-0.3557406476,-0.2065115904 C,0,2.8123685679,2.30955595,-0.2367199145 H,0,3.8544346088,2.3075852869,0.1235934997 H,0,2.8352780449,2.3093189812,-1.3278464304 C,0,2.0819780407,1.1566964035,0.4145030607 H,0,2.2643575749,0.1149124415,0.1737643095 C,0,1.6619249546,1.6125089083,1.6761013222 H,0,1.2752623168,0.9837564834,2.4705495825 C,0,2.086484101,3.4654884476,0.414095688 H,0,2.272937446,4.5064676459,0.1729969498 C,0,1.6646600712,3.0117618703,1.6758569624 H,0,1.2804589849,3.6422982703,2.4700854466 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4803 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4885 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2273 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2046 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4803 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(3,20) 2.2046 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.2273 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3449 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1026 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0914 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.5122 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.5122 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0847 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.3993 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0847 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4056 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.5079 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7772 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.7135 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7027 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.0367 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 99.4673 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 119.8868 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 101.761 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 91.6326 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7026 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.8867 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 101.761 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 114.0366 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 99.4675 calculate D2E/DX2 analytically ! ! A15 A(8,3,20) 91.6333 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.5079 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 122.7772 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.7135 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.9823 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.6616 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 122.2792 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9823 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 115.6616 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 122.2791 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 107.8709 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 108.3244 calculate D2E/DX2 analytically ! ! A27 A(14,13,20) 108.3244 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 116.138 calculate D2E/DX2 analytically ! ! A29 A(15,13,20) 116.1379 calculate D2E/DX2 analytically ! ! A30 A(16,13,20) 99.5309 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 89.1344 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 101.8632 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 101.7446 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 123.7413 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 106.4776 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 124.1177 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 125.1738 calculate D2E/DX2 analytically ! ! A38 A(16,18,22) 108.8766 calculate D2E/DX2 analytically ! ! A39 A(19,18,22) 125.4945 calculate D2E/DX2 analytically ! ! A40 A(3,20,13) 89.1343 calculate D2E/DX2 analytically ! ! A41 A(3,20,21) 101.864 calculate D2E/DX2 analytically ! ! A42 A(3,20,22) 101.7446 calculate D2E/DX2 analytically ! ! A43 A(13,20,21) 123.7412 calculate D2E/DX2 analytically ! ! A44 A(13,20,22) 106.4774 calculate D2E/DX2 analytically ! ! A45 A(21,20,22) 124.1175 calculate D2E/DX2 analytically ! ! A46 A(18,22,20) 108.8766 calculate D2E/DX2 analytically ! ! A47 A(18,22,23) 125.4945 calculate D2E/DX2 analytically ! ! A48 A(20,22,23) 125.1738 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.0883 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -164.1661 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 99.7492 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 169.4915 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 15.4138 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,16) -80.671 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 10.228 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.8956 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -169.3611 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 7.5153 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -152.581 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 108.6046 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 152.5816 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) 0.0008 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,20) -98.8136 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) -108.6047 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,8) 98.8145 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,20) 0.0001 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -163.3337 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 72.3017 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) -56.6794 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,13) -39.0388 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -163.4034 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,18) 67.6155 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,13) 81.9663 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,17) -42.3983 calculate D2E/DX2 analytically ! ! D28 D(7,2,16,18) -171.3794 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 10.0886 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -169.4913 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 164.1654 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) -15.4145 calculate D2E/DX2 analytically ! ! D33 D(20,3,4,5) -99.7491 calculate D2E/DX2 analytically ! ! D34 D(20,3,4,11) 80.671 calculate D2E/DX2 analytically ! ! D35 D(2,3,20,13) 39.0387 calculate D2E/DX2 analytically ! ! D36 D(2,3,20,21) 163.4033 calculate D2E/DX2 analytically ! ! D37 D(2,3,20,22) -67.6155 calculate D2E/DX2 analytically ! ! D38 D(4,3,20,13) 163.3335 calculate D2E/DX2 analytically ! ! D39 D(4,3,20,21) -72.3019 calculate D2E/DX2 analytically ! ! D40 D(4,3,20,22) 56.6794 calculate D2E/DX2 analytically ! ! D41 D(8,3,20,13) -81.9665 calculate D2E/DX2 analytically ! ! D42 D(8,3,20,21) 42.3982 calculate D2E/DX2 analytically ! ! D43 D(8,3,20,22) 171.3794 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -10.2282 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 172.8954 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) 169.361 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,9) -7.5154 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -176.6696 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 176.6697 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,2) -174.2783 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,17) -70.5597 calculate D2E/DX2 analytically ! ! D54 D(14,13,16,18) 83.7269 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,2) -52.7708 calculate D2E/DX2 analytically ! ! D56 D(15,13,16,17) 50.9479 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,18) -154.7655 calculate D2E/DX2 analytically ! ! D58 D(20,13,16,2) 72.678 calculate D2E/DX2 analytically ! ! D59 D(20,13,16,17) 176.3966 calculate D2E/DX2 analytically ! ! D60 D(20,13,16,18) -29.3167 calculate D2E/DX2 analytically ! ! D61 D(14,13,20,3) 174.2785 calculate D2E/DX2 analytically ! ! D62 D(14,13,20,21) 70.559 calculate D2E/DX2 analytically ! ! D63 D(14,13,20,22) -83.7268 calculate D2E/DX2 analytically ! ! D64 D(15,13,20,3) 52.771 calculate D2E/DX2 analytically ! ! D65 D(15,13,20,21) -50.9486 calculate D2E/DX2 analytically ! ! D66 D(15,13,20,22) 154.7657 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,3) -72.6779 calculate D2E/DX2 analytically ! ! D68 D(16,13,20,21) -176.3974 calculate D2E/DX2 analytically ! ! D69 D(16,13,20,22) 29.3169 calculate D2E/DX2 analytically ! ! D70 D(2,16,18,19) 99.5203 calculate D2E/DX2 analytically ! ! D71 D(2,16,18,22) -73.0761 calculate D2E/DX2 analytically ! ! D72 D(13,16,18,19) -167.8773 calculate D2E/DX2 analytically ! ! D73 D(13,16,18,22) 19.5262 calculate D2E/DX2 analytically ! ! D74 D(17,16,18,19) -13.713 calculate D2E/DX2 analytically ! ! D75 D(17,16,18,22) 173.6906 calculate D2E/DX2 analytically ! ! D76 D(16,18,22,20) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(16,18,22,23) 172.5668 calculate D2E/DX2 analytically ! ! D78 D(19,18,22,20) -172.5665 calculate D2E/DX2 analytically ! ! D79 D(19,18,22,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(3,20,22,18) 73.0754 calculate D2E/DX2 analytically ! ! D81 D(3,20,22,23) -99.5207 calculate D2E/DX2 analytically ! ! D82 D(13,20,22,18) -19.5268 calculate D2E/DX2 analytically ! ! D83 D(13,20,22,23) 167.8772 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,18) -173.6902 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,23) 13.7137 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 -0.708021 0.855575 -0.085866 2 6 0 0.322771 1.609264 -0.834720 3 6 0 0.325520 3.019341 -0.834969 4 6 0 -0.702329 3.777307 -0.086383 5 6 0 -1.570048 2.990765 0.832337 6 6 0 -1.572669 1.645818 0.832575 7 1 0 0.742648 1.067062 -1.677050 8 1 0 0.747496 3.559602 -1.677497 9 1 0 -2.237397 3.572871 1.463308 10 1 0 -2.242281 1.066540 1.463751 11 8 0 -0.853746 4.989179 -0.207459 12 8 0 -0.864158 -0.355741 -0.206512 13 6 0 2.812369 2.309556 -0.236720 14 1 0 3.854435 2.307585 0.123593 15 1 0 2.835278 2.309319 -1.327846 16 6 0 2.081978 1.156696 0.414503 17 1 0 2.264358 0.114912 0.173764 18 6 0 1.661925 1.612509 1.676101 19 1 0 1.275262 0.983756 2.470550 20 6 0 2.086484 3.465488 0.414096 21 1 0 2.272937 4.506468 0.172997 22 6 0 1.664660 3.011762 1.675857 23 1 0 1.280459 3.642298 2.470085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480325 0.000000 3 C 2.512220 1.410080 0.000000 4 C 2.921738 2.512219 1.480326 0.000000 5 C 2.478956 2.875828 2.524660 1.488500 0.000000 6 C 1.488501 2.524659 2.875829 2.478956 1.344950 7 H 2.163569 1.086185 2.166677 3.458844 3.917424 8 H 3.458842 2.166675 1.086185 2.163569 3.463215 9 H 3.481757 3.961205 3.486692 2.190838 1.087349 10 H 2.190839 3.486691 3.961206 3.481756 2.133828 11 O 4.137959 3.633382 2.380062 1.227281 2.363879 12 O 1.227281 2.380062 3.633383 4.137959 3.574435 13 C 3.811818 2.654451 2.654452 3.811822 4.562072 14 H 4.792515 3.725408 3.725410 4.792522 5.513081 15 H 4.026270 2.654419 2.654420 4.026274 4.953550 16 C 2.850462 2.204583 2.848819 3.856274 4.108003 17 H 3.074251 2.649507 3.634879 4.720385 4.838069 18 C 3.048626 2.845623 3.173426 3.658196 3.613471 19 H 3.238071 3.496185 3.996508 4.272317 3.848066 20 C 3.856276 2.848823 2.204587 2.850471 3.710864 21 H 4.720396 3.634891 2.649523 3.074274 4.183374 22 C 3.658199 3.173431 2.845629 3.048637 3.342948 23 H 4.272326 3.996515 3.496194 3.238087 3.351433 6 7 8 9 10 6 C 0.000000 7 H 3.463216 0.000000 8 H 3.917423 2.492545 0.000000 9 H 2.133828 5.002159 4.332946 0.000000 10 H 1.087348 4.332947 5.002156 2.506335 0.000000 11 O 3.574435 4.482317 2.601668 2.590730 4.484202 12 O 2.363879 2.601668 4.482314 4.484202 2.590730 13 C 4.562071 2.811064 2.811077 5.475965 5.475963 14 H 5.513079 3.803213 3.803228 6.364448 6.364445 15 H 4.953549 2.458505 2.458515 5.926140 5.926139 16 C 3.710858 2.485243 3.454166 5.059140 4.450648 17 H 4.183357 2.578314 4.194511 5.821185 4.783247 18 C 3.342939 3.519404 3.984216 4.369555 3.947911 19 H 3.351417 4.182487 4.911192 4.478485 3.659728 20 C 4.108007 3.454162 2.485258 4.450655 5.059144 21 H 4.838083 4.194516 2.578343 4.783265 5.821198 22 C 3.613478 3.984212 3.519418 3.947920 4.369561 23 H 3.848079 4.911192 4.182503 3.659745 4.478497 11 12 13 14 15 11 O 0.000000 12 O 5.344929 0.000000 13 C 4.541104 4.541098 0.000000 14 H 5.428398 5.428388 1.102602 0.000000 15 H 4.695297 4.695292 1.091367 1.773517 0.000000 16 C 4.867569 3.369398 1.512166 2.133255 2.220761 17 H 5.798825 3.186493 2.298972 2.708999 2.719596 18 C 4.612841 3.714746 2.338435 2.774979 3.299394 19 H 5.267619 3.679406 3.383748 3.729994 4.314925 20 C 3.369409 4.867570 1.512167 2.133256 2.220762 21 H 3.186519 5.798833 2.298973 2.708996 2.719599 22 C 3.714758 4.612842 2.338435 2.774977 3.299395 23 H 3.679424 5.267625 3.383747 3.729991 4.314926 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405646 2.205161 0.000000 19 H 2.215406 2.647342 1.084429 0.000000 20 C 2.308796 3.363890 2.281763 3.323564 0.000000 21 H 3.363890 4.391564 3.317779 4.322453 1.084680 22 C 2.281762 3.317779 1.399256 2.212685 1.405647 23 H 3.323563 4.322453 2.212684 2.658547 2.215408 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084429 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111891 -1.460872 -0.256580 2 6 0 -0.138815 -0.705039 -1.077070 3 6 0 -0.138819 0.705041 -1.077070 4 6 0 -1.111902 1.460866 -0.256580 5 6 0 -1.910100 0.672469 0.721655 6 6 0 -1.910095 -0.672480 0.721654 7 1 0 0.220729 -1.246271 -1.947469 8 1 0 0.220711 1.246273 -1.947474 9 1 0 -2.531689 1.253160 1.398967 10 1 0 -2.531681 -1.253175 1.398966 11 8 0 -1.273943 2.672461 -0.366122 12 8 0 -1.273922 -2.672468 -0.366122 13 6 0 2.385846 0.000005 -0.658615 14 1 0 3.451036 0.000005 -0.373829 15 1 0 2.330582 0.000006 -1.748582 16 6 0 1.706183 -1.154393 0.042862 17 1 0 1.872875 -2.195776 -0.210645 18 6 0 1.376646 -0.699624 1.331439 19 1 0 1.049068 -1.329271 2.151331 20 6 0 1.706183 1.154403 0.042863 21 1 0 1.872883 2.195787 -0.210637 22 6 0 1.376650 0.699631 1.331442 23 1 0 1.049076 1.329276 2.151337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889841 0.6659481 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.101168951113 -2.760647445946 -0.484866848785 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.101168951113 -2.760647445946 -0.484866848785 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.101168951113 -2.760647445946 -0.484866848785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.101168951113 -2.760647445946 -0.484866848785 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.262323168915 -1.332330411291 -2.035367986692 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.262323168915 -1.332330411291 -2.035367986692 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.262323168915 -1.332330411291 -2.035367986692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.262323168915 -1.332330411291 -2.035367986692 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.262329361316 1.332334014356 -2.035366749798 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.262329361316 1.332334014356 -2.035366749798 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.262329361316 1.332334014356 -2.035366749798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.262329361316 1.332334014356 -2.035366749798 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.101190478219 2.760636696931 -0.484866658108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.101190478219 2.760636696931 -0.484866658108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.101190478219 2.760636696931 -0.484866658108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.101190478219 2.760636696931 -0.484866658108 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.609564954449 1.270782479094 1.363729727922 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 -3.609564954449 1.270782479094 1.363729727922 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 -3.609564954449 1.270782479094 1.363729727922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.609564954449 1.270782479094 1.363729727922 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.609556081216 -1.270803826401 1.363729311640 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -3.609556081216 -1.270803826401 1.363729311640 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -3.609556081216 -1.270803826401 1.363729311640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.609556081216 -1.270803826401 1.363729311640 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.417116826600 -2.355111349519 -3.680182922368 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 0.417116826600 -2.355111349519 -3.680182922368 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.417083727932 2.355115240454 -3.680193414998 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 0.417083727932 2.355115240454 -3.680193414998 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.784198944225 2.368128898551 2.643663861393 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.784198944225 2.368128898551 2.643663861393 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.784183443922 -2.368158194774 2.643662676217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -4.784183443922 -2.368158194774 2.643662676217 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.407402515129 5.050219869577 -0.691870985680 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.407402515129 5.050219869577 -0.691870985680 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.407402515129 5.050219869577 -0.691870985680 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.407402515129 5.050219869577 -0.691870985680 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.407363301710 -5.050233079248 -0.691869412125 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.407363301710 -5.050233079248 -0.691869412125 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.407363301710 -5.050233079248 -0.691869412125 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.407363301710 -5.050233079248 -0.691869412125 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 4.508596126205 0.000009795023 -1.244602044759 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 4.508596126205 0.000009795023 -1.244602044759 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 4.508596126205 0.000009795023 -1.244602044759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 4.508596126205 0.000009795023 -1.244602044759 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 6.521512177343 0.000009294404 -0.706434600397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 6.521512177343 0.000009294404 -0.706434600397 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 4.404162325463 0.000011174223 -3.304340999309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 4.404162325463 0.000011174223 -3.304340999309 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.224218928733 -2.181486719280 0.080996790211 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 50 SP 3 bf 149 - 152 3.224218928733 -2.181486719280 0.080996790211 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 51 SP 1 bf 153 - 156 3.224218928733 -2.181486719280 0.080996790211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.224218928733 -2.181486719280 0.080996790211 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 3.539220387216 -4.149416101806 -0.398062160664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 3.539220387216 -4.149416101806 -0.398062160664 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 55 S 6 bf 165 - 165 2.601484659821 -1.322098698246 2.516054564085 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 C18 Shell 56 SP 3 bf 166 - 169 2.601484659821 -1.322098698246 2.516054564085 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 C18 Shell 57 SP 1 bf 170 - 173 2.601484659821 -1.322098698246 2.516054564085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 58 D 1 bf 174 - 179 2.601484659821 -1.322098698246 2.516054564085 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.982451940224 -2.511958130584 4.065426706267 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.982451940224 -2.511958130584 4.065426706267 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 61 S 6 bf 182 - 182 3.224217690130 2.181506319343 0.080998708359 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 C20 Shell 62 SP 3 bf 183 - 186 3.224217690130 2.181506319343 0.080998708359 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 C20 Shell 63 SP 1 bf 187 - 190 3.224217690130 2.181506319343 0.080998708359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 64 D 1 bf 191 - 196 3.224217690130 2.181506319343 0.080998708359 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 3.539235803435 4.149436497070 -0.398045570376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 3.539235803435 4.149436497070 -0.398045570376 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 67 S 6 bf 199 - 199 2.601492168221 1.322111282342 2.516059927221 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 C22 Shell 68 SP 3 bf 200 - 203 2.601492168221 1.322111282342 2.516059927221 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 C22 Shell 69 SP 1 bf 204 - 207 2.601492168221 1.322111282342 2.516059927221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 70 D 1 bf 208 - 213 2.601492168221 1.322111282342 2.516059927221 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 1.982466267355 2.511967433812 4.065437158892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 1.982466267355 2.511967433812 4.065437158892 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867644483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "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=274794688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147515 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643699. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.10D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.05D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 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0.00000 0.15555 140 4ZZ -0.05895 0.00000 0.01376 0.00000 -0.17437 141 4XY 0.00000 -0.20319 -0.00007 -0.22681 0.00000 142 4XZ 0.01889 0.00004 -0.11310 0.00001 0.30811 143 4YZ 0.00000 0.10343 0.00005 0.37841 0.00000 144 14 H 1S -0.02750 -0.00001 0.02428 0.00000 -0.02865 145 2S -0.02923 0.00000 -0.00414 0.00000 -0.04080 146 15 H 1S 0.05553 0.00000 -0.00130 0.00000 0.13663 147 2S 0.02475 -0.00003 0.07408 0.00000 -0.09794 148 16 C 1S -0.00722 -0.07693 -0.01653 -0.00207 0.02206 149 2S -0.04048 -0.66786 -0.11280 0.15294 -0.00383 150 2PX 0.00339 -0.00705 -0.02750 0.07165 0.08765 151 2PY 0.02151 -0.02285 0.01404 0.08184 -0.02482 152 2PZ 0.02399 0.22482 0.15163 -0.15470 -0.28984 153 3S 0.27581 3.53070 0.70220 -1.01822 -0.68922 154 3PX -0.03547 -0.38961 -0.15666 0.36048 0.19972 155 3PY 0.04902 1.78943 0.19777 -0.45562 -0.17699 156 3PZ 0.03599 0.69754 0.35045 -0.55685 -0.80927 157 4XX -0.01897 -0.23866 -0.06321 0.02701 0.09064 158 4YY -0.03634 0.13575 -0.17223 0.11194 0.45205 159 4ZZ 0.06506 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0.00004 212 4XZ 0.00001 -0.00003 0.00031 0.00100 0.00019 213 4YZ 0.00023 -0.00007 0.00081 0.00016 0.00047 214 23 H 1S -0.00039 0.00000 -0.00015 -0.00004 0.00000 215 2S -0.00242 0.00020 -0.00279 -0.00069 -0.00014 186 187 188 189 190 186 2PZ 0.40301 187 3S 0.00000 0.34778 188 3PX 0.00000 0.00000 0.12139 189 3PY 0.00000 0.00000 0.00000 0.05358 190 3PZ 0.09843 0.00000 0.00000 0.00000 0.09381 191 4XX 0.00000 -0.00734 0.00000 0.00000 0.00000 192 4YY 0.00000 0.00358 0.00000 0.00000 0.00000 193 4ZZ 0.00000 -0.00556 0.00000 0.00000 0.00000 194 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S 0.00577 0.05021 0.00164 0.03905 0.00242 198 2S 0.00259 0.03092 0.00227 0.03247 0.00025 199 22 C 1S -0.00223 -0.00047 -0.00005 -0.00033 -0.00156 200 2S 0.03555 0.01227 0.00023 0.00406 0.02069 201 2PX 0.01316 -0.00217 0.02271 -0.00082 0.00789 202 2PY 0.01579 0.00168 0.00031 0.00370 0.00729 203 2PZ 0.05876 0.03843 0.00528 0.00550 0.01017 204 3S 0.01543 -0.01513 0.00330 0.00321 -0.00618 205 3PX 0.00625 -0.00737 0.03830 -0.00112 0.00660 206 3PY 0.01037 -0.00026 -0.00022 0.00560 0.00815 207 3PZ 0.00456 0.01726 0.00581 0.00218 0.00000 208 4XX -0.00056 -0.00071 -0.00017 -0.00016 0.00005 209 4YY -0.00121 -0.00131 -0.00012 -0.00026 -0.00115 210 4ZZ 0.00018 0.00268 0.00047 0.00040 -0.00031 211 4XY 0.00018 0.00006 0.00012 -0.00003 0.00007 212 4XZ 0.00045 0.00003 0.00074 0.00001 0.00007 213 4YZ 0.00124 0.00052 0.00002 0.00020 0.00011 214 23 H 1S -0.00053 -0.00356 -0.00012 0.00012 -0.00402 215 2S -0.00874 -0.01422 -0.00025 0.00028 -0.01517 191 192 193 194 195 191 4XX 0.00124 192 4YY -0.00012 0.00176 193 4ZZ 0.00008 -0.00030 0.00137 194 4XY 0.00000 0.00000 0.00000 0.00058 195 4XZ 0.00000 0.00000 0.00000 0.00000 0.00073 196 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 197 21 H 1S -0.00092 0.00591 -0.00122 0.00049 0.00000 198 2S -0.00154 0.00505 -0.00229 0.00010 0.00000 199 22 C 1S 0.00001 0.00001 -0.00018 0.00000 -0.00003 200 2S -0.00044 -0.00062 0.00269 0.00005 0.00029 201 2PX 0.00004 -0.00012 0.00089 0.00011 0.00120 202 2PY -0.00008 0.00003 0.00105 0.00004 0.00006 203 2PZ -0.00092 -0.00097 0.00035 0.00019 0.00048 204 3S 0.00008 -0.00245 0.00345 0.00000 0.00009 205 3PX -0.00014 -0.00020 0.00070 0.00009 0.00104 206 3PY -0.00022 -0.00021 0.00061 -0.00001 -0.00001 207 3PZ -0.00007 -0.00103 -0.00014 0.00002 0.00006 208 4XX 0.00001 0.00001 -0.00005 0.00000 0.00001 209 4YY 0.00000 0.00003 -0.00006 0.00000 -0.00001 210 4ZZ -0.00003 -0.00007 -0.00001 -0.00002 0.00004 211 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00002 212 4XZ 0.00001 0.00000 0.00004 0.00002 0.00000 213 4YZ -0.00003 0.00000 -0.00003 -0.00001 -0.00002 214 23 H 1S 0.00000 0.00000 0.00004 0.00000 0.00001 215 2S 0.00017 -0.00004 0.00008 0.00001 0.00004 196 197 198 199 200 196 4YZ 0.00098 197 21 H 1S 0.00079 0.21366 198 2S 0.00016 0.10180 0.13512 199 22 C 1S -0.00007 0.00000 0.00014 2.05355 200 2S 0.00078 -0.00014 -0.00200 -0.01405 0.33134 201 2PX 0.00021 -0.00001 -0.00025 0.00000 0.00000 202 2PY 0.00058 -0.00026 -0.00411 0.00000 0.00000 203 2PZ 0.00146 -0.00029 -0.00318 0.00000 0.00000 204 3S 0.00013 -0.00387 -0.01442 -0.03075 0.20797 205 3PX 0.00002 -0.00017 -0.00048 0.00000 0.00000 206 3PY 0.00013 -0.00014 -0.00127 0.00000 0.00000 207 3PZ 0.00005 -0.00259 -0.00700 0.00000 0.00000 208 4XX -0.00002 0.00000 0.00006 -0.00094 -0.00993 209 4YY -0.00001 0.00004 0.00060 -0.00138 -0.00170 210 4ZZ -0.00010 -0.00002 -0.00047 -0.00144 -0.00082 211 4XY -0.00001 0.00001 0.00004 0.00000 0.00000 212 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00000 213 4YZ -0.00005 0.00005 0.00013 0.00000 0.00000 214 23 H 1S 0.00001 0.00000 -0.00042 -0.00210 0.03245 215 2S 0.00005 -0.00043 -0.00259 -0.00123 0.01135 201 202 203 204 205 201 2PX 0.34555 202 2PY 0.00000 0.41953 203 2PZ 0.00000 0.00000 0.40631 204 3S 0.00000 0.00000 0.00000 0.27303 205 3PX 0.12410 0.00000 0.00000 0.00000 0.14492 206 3PY 0.00000 0.07766 0.00000 0.00000 0.00000 207 3PZ 0.00000 0.00000 0.06668 0.00000 0.00000 208 4XX 0.00000 0.00000 0.00000 -0.00657 0.00000 209 4YY 0.00000 0.00000 0.00000 -0.00100 0.00000 210 4ZZ 0.00000 0.00000 0.00000 0.00044 0.00000 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.00894 0.03340 0.05676 0.05004 0.00425 215 2S 0.00564 0.01988 0.03529 0.04215 0.00410 206 207 208 209 210 206 3PY 0.05522 207 3PZ 0.00000 0.05198 208 4XX 0.00000 0.00000 0.00081 209 4YY 0.00000 0.00000 0.00005 0.00114 210 4ZZ 0.00000 0.00000 0.00004 -0.00019 0.00117 211 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 212 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 213 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 214 23 H 1S 0.01354 0.02227 -0.00061 -0.00032 0.00152 215 2S 0.00976 0.01658 -0.00024 -0.00030 0.00187 211 212 213 214 215 211 4XY 0.00072 212 4XZ 0.00000 0.00063 213 4YZ 0.00000 0.00000 0.00146 214 23 H 1S 0.00054 0.00077 0.00336 0.21460 215 2S 0.00012 0.00012 0.00070 0.10561 0.14180 Gross orbital populations: 1 1 1 C 1S 1.99236 2 2S 0.72875 3 2PX 0.61526 4 2PY 0.73578 5 2PZ 0.62335 6 3S 0.38550 7 3PX 0.18927 8 3PY 0.02557 9 3PZ 0.19158 10 4XX -0.01461 11 4YY 0.01115 12 4ZZ -0.01501 13 4XY 0.02782 14 4XZ 0.00550 15 4YZ 0.02903 16 2 C 1S 1.99265 17 2S 0.69839 18 2PX 0.62189 19 2PY 0.75043 20 2PZ 0.67904 21 3S 0.61000 22 3PX 0.34937 23 3PY 0.19043 24 3PZ 0.32533 25 4XX -0.01394 26 4YY 0.00199 27 4ZZ -0.00315 28 4XY 0.00813 29 4XZ 0.00515 30 4YZ 0.01023 31 3 C 1S 1.99265 32 2S 0.69839 33 2PX 0.62189 34 2PY 0.75043 35 2PZ 0.67904 36 3S 0.61000 37 3PX 0.34937 38 3PY 0.19043 39 3PZ 0.32533 40 4XX -0.01394 41 4YY 0.00199 42 4ZZ -0.00315 43 4XY 0.00813 44 4XZ 0.00515 45 4YZ 0.01023 46 4 C 1S 1.99236 47 2S 0.72875 48 2PX 0.61526 49 2PY 0.73578 50 2PZ 0.62335 51 3S 0.38550 52 3PX 0.18927 53 3PY 0.02557 54 3PZ 0.19158 55 4XX -0.01461 56 4YY 0.01115 57 4ZZ -0.01501 58 4XY 0.02782 59 4XZ 0.00550 60 4YZ 0.02903 61 5 C 1S 1.99200 62 2S 0.71655 63 2PX 0.62442 64 2PY 0.78442 65 2PZ 0.64986 66 3S 0.56622 67 3PX 0.33327 68 3PY 0.17895 69 3PZ 0.31250 70 4XX -0.01214 71 4YY 0.00405 72 4ZZ -0.00796 73 4XY 0.00933 74 4XZ 0.00495 75 4YZ 0.01073 76 6 C 1S 1.99200 77 2S 0.71655 78 2PX 0.62442 79 2PY 0.78442 80 2PZ 0.64986 81 3S 0.56622 82 3PX 0.33327 83 3PY 0.17895 84 3PZ 0.31250 85 4XX -0.01214 86 4YY 0.00405 87 4ZZ -0.00796 88 4XY 0.00933 89 4XZ 0.00495 90 4YZ 0.01073 91 7 H 1S 0.52751 92 2S 0.30777 93 8 H 1S 0.52751 94 2S 0.30777 95 9 H 1S 0.52756 96 2S 0.31305 97 10 H 1S 0.52756 98 2S 0.31305 99 11 O 1S 1.99242 100 2S 0.90551 101 2PX 0.96435 102 2PY 0.91600 103 2PZ 0.98051 104 3S 1.06347 105 3PX 0.61538 106 3PY 0.44693 107 3PZ 0.62244 108 4XX -0.01269 109 4YY -0.00044 110 4ZZ -0.01312 111 4XY 0.00848 112 4XZ 0.00037 113 4YZ 0.00830 114 12 O 1S 1.99242 115 2S 0.90551 116 2PX 0.96435 117 2PY 0.91600 118 2PZ 0.98051 119 3S 1.06347 120 3PX 0.61538 121 3PY 0.44693 122 3PZ 0.62244 123 4XX -0.01269 124 4YY -0.00044 125 4ZZ -0.01312 126 4XY 0.00848 127 4XZ 0.00037 128 4YZ 0.00830 129 13 C 1S 1.99219 130 2S 0.68736 131 2PX 0.70947 132 2PY 0.67630 133 2PZ 0.73161 134 3S 0.59368 135 3PX 0.30498 136 3PY 0.25590 137 3PZ 0.31517 138 4XX 0.00525 139 4YY -0.00779 140 4ZZ 0.01084 141 4XY 0.00793 142 4XZ 0.00477 143 4YZ 0.00798 144 14 H 1S 0.51761 145 2S 0.30193 146 15 H 1S 0.52976 147 2S 0.31096 148 16 C 1S 1.99271 149 2S 0.71001 150 2PX 0.54597 151 2PY 0.74831 152 2PZ 0.71116 153 3S 0.61536 154 3PX 0.33511 155 3PY 0.22953 156 3PZ 0.24789 157 4XX -0.01841 158 4YY 0.01452 159 4ZZ -0.00571 160 4XY 0.00494 161 4XZ 0.00606 162 4YZ 0.00899 163 17 H 1S 0.52721 164 2S 0.30806 165 18 C 1S 1.99201 166 2S 0.71237 167 2PX 0.58844 168 2PY 0.75286 169 2PZ 0.72758 170 3S 0.51855 171 3PX 0.39831 172 3PY 0.20190 173 3PZ 0.19125 174 4XX -0.02110 175 4YY 0.00270 176 4ZZ 0.00506 177 4XY 0.00594 178 4XZ 0.00490 179 4YZ 0.01261 180 19 H 1S 0.52868 181 2S 0.32008 182 20 C 1S 1.99271 183 2S 0.71001 184 2PX 0.54597 185 2PY 0.74831 186 2PZ 0.71116 187 3S 0.61536 188 3PX 0.33511 189 3PY 0.22953 190 3PZ 0.24789 191 4XX -0.01841 192 4YY 0.01452 193 4ZZ -0.00571 194 4XY 0.00494 195 4XZ 0.00606 196 4YZ 0.00899 197 21 H 1S 0.52721 198 2S 0.30806 199 22 C 1S 1.99201 200 2S 0.71237 201 2PX 0.58844 202 2PY 0.75286 203 2PZ 0.72758 204 3S 0.51855 205 3PX 0.39831 206 3PY 0.20190 207 3PZ 0.19125 208 4XX -0.02110 209 4YY 0.00270 210 4ZZ 0.00506 211 4XY 0.00594 212 4XZ 0.00490 213 4YZ 0.01261 214 23 H 1S 0.52868 215 2S 0.32008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384214 0.353402 -0.005437 -0.016945 -0.013093 0.370909 2 C 0.353402 5.440538 0.298380 -0.005437 -0.001273 -0.112898 3 C -0.005437 0.298380 5.440536 0.353401 -0.112898 -0.001274 4 C -0.016945 -0.005437 0.353401 4.384215 0.370909 -0.013093 5 C -0.013093 -0.001273 -0.112898 0.370909 5.250492 0.418629 6 C 0.370909 -0.112898 -0.001274 -0.013093 0.418629 5.250492 7 H -0.027287 0.343348 -0.033389 0.002153 -0.000511 0.006578 8 H 0.002153 -0.033389 0.343348 -0.027287 0.006578 -0.000511 9 H 0.003231 -0.000725 0.007115 -0.031799 0.341332 -0.035023 10 H -0.031799 0.007115 -0.000725 0.003231 -0.035023 0.341332 11 O -0.000098 0.005149 -0.072884 0.521194 -0.067772 0.005855 12 O 0.521194 -0.072884 0.005149 -0.000098 0.005855 -0.067772 13 C 0.001508 -0.026552 -0.026552 0.001508 0.000121 0.000121 14 H -0.000029 0.003419 0.003419 -0.000029 -0.000002 -0.000002 15 H 0.000334 -0.002932 -0.002933 0.000334 -0.000006 -0.000006 16 C -0.003648 0.104988 -0.030005 -0.000585 -0.001294 -0.001227 17 H -0.001178 -0.014861 0.001992 -0.000005 -0.000030 0.000093 18 C -0.005183 -0.002852 -0.028236 -0.001259 0.000805 0.004816 19 H 0.000956 -0.000038 -0.000308 -0.000054 0.000129 0.000540 20 C -0.000585 -0.030004 0.104989 -0.003648 -0.001226 -0.001294 21 H -0.000005 0.001992 -0.014861 -0.001178 0.000093 -0.000030 22 C -0.001259 -0.028236 -0.002852 -0.005183 0.004816 0.000804 23 H -0.000054 -0.000308 -0.000038 0.000956 0.000540 0.000129 7 8 9 10 11 12 1 C -0.027287 0.002153 0.003231 -0.031799 -0.000098 0.521194 2 C 0.343348 -0.033389 -0.000725 0.007115 0.005149 -0.072884 3 C -0.033389 0.343348 0.007115 -0.000725 -0.072884 0.005149 4 C 0.002153 -0.027287 -0.031799 0.003231 0.521194 -0.000098 5 C -0.000511 0.006578 0.341332 -0.035023 -0.067772 0.005855 6 C 0.006578 -0.000511 -0.035023 0.341332 0.005855 -0.067772 7 H 0.557402 -0.006739 0.000017 -0.000159 -0.000055 0.002396 8 H -0.006739 0.557402 -0.000159 0.000017 0.002396 -0.000055 9 H 0.000017 -0.000159 0.561666 -0.006952 0.001997 -0.000069 10 H -0.000159 0.000017 -0.006952 0.561665 -0.000069 0.001997 11 O -0.000055 0.002396 0.001997 -0.000069 8.104010 0.000000 12 O 0.002396 -0.000055 -0.000069 0.001997 0.000000 8.104011 13 C -0.003129 -0.003129 0.000000 0.000000 0.000126 0.000126 14 H 0.000053 0.000053 0.000000 0.000000 -0.000001 -0.000001 15 H 0.001509 0.001509 0.000000 0.000000 0.000000 0.000000 16 C -0.008524 0.000560 0.000009 -0.000037 -0.000009 -0.003074 17 H -0.000165 -0.000070 0.000000 -0.000002 0.000000 0.002478 18 C 0.000742 0.000592 0.000056 -0.000106 0.000091 -0.001457 19 H -0.000049 0.000005 -0.000001 0.000064 0.000000 0.000040 20 C 0.000560 -0.008524 -0.000037 0.000009 -0.003073 -0.000009 21 H -0.000070 -0.000165 -0.000002 0.000000 0.002478 0.000000 22 C 0.000592 0.000742 -0.000106 0.000056 -0.001457 0.000091 23 H 0.000005 -0.000049 0.000064 -0.000001 0.000040 0.000000 13 14 15 16 17 18 1 C 0.001508 -0.000029 0.000334 -0.003648 -0.001178 -0.005183 2 C -0.026552 0.003419 -0.002932 0.104988 -0.014861 -0.002852 3 C -0.026552 0.003419 -0.002933 -0.030005 0.001992 -0.028236 4 C 0.001508 -0.000029 0.000334 -0.000585 -0.000005 -0.001259 5 C 0.000121 -0.000002 -0.000006 -0.001294 -0.000030 0.000805 6 C 0.000121 -0.000002 -0.000006 -0.001227 0.000093 0.004816 7 H -0.003129 0.000053 0.001509 -0.008524 -0.000165 0.000742 8 H -0.003129 0.000053 0.001509 0.000560 -0.000070 0.000592 9 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 10 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 11 O 0.000126 -0.000001 0.000000 -0.000009 0.000000 0.000091 12 O 0.000126 -0.000001 0.000000 -0.003074 0.002478 -0.001457 13 C 5.117049 0.344235 0.368122 0.361802 -0.039364 -0.067753 14 H 0.344235 0.557172 -0.031425 -0.026297 0.000077 -0.002228 15 H 0.368122 -0.031425 0.566598 -0.034352 -0.001140 0.005414 16 C 0.361802 -0.026297 -0.034352 5.066765 0.366381 0.518832 17 H -0.039364 0.000077 -0.001140 0.366381 0.552390 -0.039634 18 C -0.067753 -0.002228 0.005414 0.518832 -0.039634 4.903747 19 H 0.006373 -0.000212 -0.000115 -0.049442 -0.003435 0.370581 20 C 0.361801 -0.026297 -0.034352 -0.072732 0.004904 -0.052842 21 H -0.039364 0.000077 -0.001140 0.004904 -0.000131 0.007082 22 C -0.067752 -0.002228 0.005414 -0.052843 0.007082 0.529001 23 H 0.006373 -0.000212 -0.000115 0.006253 -0.000109 -0.046843 19 20 21 22 23 1 C 0.000956 -0.000585 -0.000005 -0.001259 -0.000054 2 C -0.000038 -0.030004 0.001992 -0.028236 -0.000308 3 C -0.000308 0.104989 -0.014861 -0.002852 -0.000038 4 C -0.000054 -0.003648 -0.001178 -0.005183 0.000956 5 C 0.000129 -0.001226 0.000093 0.004816 0.000540 6 C 0.000540 -0.001294 -0.000030 0.000804 0.000129 7 H -0.000049 0.000560 -0.000070 0.000592 0.000005 8 H 0.000005 -0.008524 -0.000165 0.000742 -0.000049 9 H -0.000001 -0.000037 -0.000002 -0.000106 0.000064 10 H 0.000064 0.000009 0.000000 0.000056 -0.000001 11 O 0.000000 -0.003073 0.002478 -0.001457 0.000040 12 O 0.000040 -0.000009 0.000000 0.000091 0.000000 13 C 0.006373 0.361801 -0.039364 -0.067752 0.006373 14 H -0.000212 -0.026297 0.000077 -0.002228 -0.000212 15 H -0.000115 -0.034352 -0.001140 0.005414 -0.000115 16 C -0.049442 -0.072732 0.004904 -0.052843 0.006253 17 H -0.003435 0.004904 -0.000131 0.007082 -0.000109 18 C 0.370581 -0.052842 0.007082 0.529001 -0.046843 19 H 0.567625 0.006253 -0.000109 -0.046843 -0.003208 20 C 0.006253 5.066763 0.366381 0.518831 -0.049441 21 H -0.000109 0.366381 0.552391 -0.039634 -0.003435 22 C -0.046843 0.518831 -0.039634 4.903748 0.370581 23 H -0.003208 -0.049441 -0.003435 0.370581 0.567625 Mulliken charges: 1 1 C 0.468700 2 C -0.225939 3 C -0.225938 4 C 0.468699 5 C -0.167170 6 C -0.167171 7 H 0.164724 8 H 0.164724 9 H 0.159389 10 H 0.159389 11 O -0.497917 12 O -0.497918 13 C -0.295670 14 H 0.180460 15 H 0.159278 16 C -0.146425 17 H 0.164724 18 C -0.093364 19 H 0.151246 20 C -0.146425 21 H 0.164723 22 C -0.093365 23 H 0.151246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.468700 2 C -0.061215 3 C -0.061215 4 C 0.468699 5 C -0.007782 6 C -0.007782 11 O -0.497917 12 O -0.497918 13 C 0.044067 16 C 0.018299 18 C 0.057882 20 C 0.018298 22 C 0.057881 APT charges: 1 1 C 0.793351 2 C -0.163495 3 C -0.163491 4 C 0.793350 5 C -0.074232 6 C -0.074232 7 H 0.013763 8 H 0.013763 9 H 0.027416 10 H 0.027416 11 O -0.689576 12 O -0.689576 13 C -0.011958 14 H -0.005284 15 H 0.008593 16 C 0.124160 17 H 0.016033 18 C -0.101140 19 H 0.058043 20 C 0.124161 21 H 0.016031 22 C -0.101141 23 H 0.058043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.793351 2 C -0.149731 3 C -0.149728 4 C 0.793350 5 C -0.046816 6 C -0.046816 11 O -0.689576 12 O -0.689576 13 C -0.008648 16 C 0.140193 18 C -0.043097 20 C 0.140193 22 C -0.043098 Electronic spatial extent (au): = 1884.5987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= -5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1677 YYY= 0.0003 ZZZ= -0.9498 XYY= 31.0558 XXY= -0.0002 XXZ= 1.2948 XZZ= -3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9893 YYYY= -1090.7889 ZZZZ= -386.0637 XXXY= 0.0004 XXXZ= -34.4032 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= -7.6173 ZZZY= 0.0000 XXYY= -360.7433 XXZZ= -246.9334 YYZZ= -210.5964 XXYZ= 0.0001 YYXZ= -16.1757 ZZXY= 0.0000 N-N= 7.762867644483D+02 E-N=-2.891328904328D+03 KE= 5.702169988212D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025287 2 O -19.132684 29.027020 3 O -10.274830 15.888067 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872834 8 O -10.213864 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409407 28 O -0.482318 1.660283 29 O -0.467586 1.060922 30 O -0.467210 1.593699 31 O -0.446774 1.187496 32 O -0.417005 2.128804 33 O -0.407498 1.353670 34 O -0.406957 1.311343 35 O -0.400059 1.633181 36 O -0.395699 1.353828 37 O -0.393202 1.495936 38 O -0.390813 1.748594 39 O -0.378756 1.566619 40 O -0.372115 1.423884 41 O -0.328524 1.280465 42 O -0.286863 1.379692 43 O -0.258061 1.592616 44 O -0.254001 1.804150 45 O -0.251416 1.980408 46 O -0.241143 2.008772 47 V -0.090796 1.805109 48 V -0.037407 1.483855 49 V -0.021621 1.392540 50 V 0.040899 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044282 56 V 0.135805 1.294267 57 V 0.150975 1.218454 58 V 0.151360 1.184664 59 V 0.159623 1.496465 60 V 0.173768 1.333279 61 V 0.174876 1.295631 62 V 0.196985 1.530974 63 V 0.198690 1.664814 64 V 0.206719 1.324330 65 V 0.219136 1.582710 66 V 0.252732 1.680444 67 V 0.269475 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935739 70 V 0.335721 1.539318 71 V 0.345348 2.189863 72 V 0.361944 2.304299 73 V 0.379294 1.639519 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208746 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932927 82 V 0.547859 2.193094 83 V 0.561385 2.008999 84 V 0.566987 2.075029 85 V 0.584462 2.038063 86 V 0.602193 2.223715 87 V 0.617948 2.577737 88 V 0.624377 2.120978 89 V 0.649024 2.522773 90 V 0.656911 2.583013 91 V 0.664585 3.131465 92 V 0.675697 2.673755 93 V 0.692453 2.480182 94 V 0.724763 2.442884 95 V 0.728627 2.462212 96 V 0.745670 2.505153 97 V 0.750020 2.587638 98 V 0.768379 2.422718 99 V 0.792238 2.601136 100 V 0.804182 2.416617 101 V 0.815425 2.547663 102 V 0.821304 2.825084 103 V 0.826042 2.567084 104 V 0.826845 2.690115 105 V 0.839276 2.810817 106 V 0.842469 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677262 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467205 112 V 0.923460 2.539045 113 V 0.928624 2.452585 114 V 0.949060 2.710453 115 V 0.958531 2.419579 116 V 0.968060 2.616391 117 V 0.992044 2.807890 118 V 1.015221 2.381596 119 V 1.046394 3.018592 120 V 1.057888 2.983838 121 V 1.069808 2.755983 122 V 1.092671 2.428657 123 V 1.124894 3.029814 124 V 1.147136 2.334646 125 V 1.181473 2.455760 126 V 1.209170 2.415011 127 V 1.223885 2.486014 128 V 1.233204 2.544752 129 V 1.274250 2.459924 130 V 1.283297 2.411001 131 V 1.341472 2.768418 132 V 1.357895 2.616542 133 V 1.400695 2.537981 134 V 1.407917 2.628021 135 V 1.417841 2.603384 136 V 1.421226 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714487 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869586 144 V 1.640414 2.861978 145 V 1.652418 2.945705 146 V 1.701768 3.250550 147 V 1.771292 2.839884 148 V 1.775275 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922222 151 V 1.845106 3.083815 152 V 1.847203 3.289835 153 V 1.859490 3.252023 154 V 1.890062 3.198340 155 V 1.902547 3.164890 156 V 1.910443 3.312275 157 V 1.919812 3.029875 158 V 1.925173 3.385684 159 V 1.942458 3.435198 160 V 1.983066 3.607422 161 V 1.985866 3.369964 162 V 2.024510 3.655178 163 V 2.042208 3.471548 164 V 2.052205 3.533028 165 V 2.082742 3.426872 166 V 2.098585 3.496932 167 V 2.105076 3.475090 168 V 2.114880 3.611828 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204499 3.613990 172 V 2.217570 3.544399 173 V 2.242028 3.550178 174 V 2.277685 3.603607 175 V 2.282240 3.648776 176 V 2.307532 3.794207 177 V 2.320142 3.783193 178 V 2.344102 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471261 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088743 185 V 2.579768 4.024918 186 V 2.597398 3.867443 187 V 2.628700 4.144969 188 V 2.628834 4.574867 189 V 2.634120 4.187869 190 V 2.655790 4.452509 191 V 2.668950 4.212015 192 V 2.680993 4.189324 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763392 197 V 2.955407 4.473326 198 V 2.969664 4.701171 199 V 2.979063 4.939989 200 V 3.016214 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993183 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443011 210 V 4.365538 10.632059 211 V 4.524756 10.466125 212 V 4.544553 10.816244 213 V 4.638157 10.713853 214 V 4.662114 11.232238 215 V 4.945224 11.803388 Total kinetic energy from orbitals= 5.702169988212D+02 Exact polarizability: 119.753 0.000 136.314 -3.580 0.000 96.774 Approx polarizability: 188.511 0.000 294.695 10.929 0.000 172.800 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -439.7991 0.0005 0.0007 0.0010 3.4868 5.1847 Low frequencies --- 8.6009 83.5664 101.0796 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7535868 13.4207720 18.0041729 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -439.7991 83.5658 101.0790 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 -0.04 -0.05 -0.08 0.01 -0.03 0.03 2 6 0.36 -0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 -0.01 3 6 0.36 0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 -0.01 4 6 0.05 0.02 0.02 0.04 -0.05 0.08 0.01 0.03 0.03 5 6 0.00 0.00 -0.02 0.02 -0.08 0.04 -0.25 0.00 -0.20 6 6 0.00 0.00 -0.02 -0.02 -0.08 -0.04 -0.25 0.00 -0.20 7 1 -0.10 0.05 -0.03 0.06 -0.02 0.02 -0.03 -0.01 0.00 8 1 -0.10 -0.05 -0.03 -0.06 -0.02 -0.02 -0.03 0.01 0.00 9 1 -0.04 -0.01 -0.06 0.04 -0.10 0.07 -0.37 0.00 -0.31 10 1 -0.04 0.01 -0.06 -0.04 -0.10 -0.07 -0.37 0.00 -0.31 11 8 -0.02 0.00 -0.01 0.10 -0.03 0.18 0.26 0.08 0.26 12 8 -0.02 0.00 -0.01 -0.10 -0.03 -0.18 0.26 -0.08 0.26 13 6 -0.01 0.00 -0.04 0.00 -0.10 0.00 -0.02 0.00 -0.06 14 1 -0.08 0.00 0.21 0.00 -0.08 0.00 -0.02 0.00 -0.07 15 1 0.18 0.00 -0.05 0.00 -0.27 0.00 -0.04 0.00 -0.06 16 6 -0.35 0.05 -0.24 -0.03 0.02 0.18 -0.02 0.00 -0.05 17 1 -0.13 0.04 -0.08 -0.07 -0.02 0.33 -0.04 0.00 -0.06 18 6 -0.02 0.07 0.02 -0.02 0.22 0.10 0.00 0.00 -0.05 19 1 0.11 0.03 0.04 -0.04 0.36 0.20 0.00 0.00 -0.05 20 6 -0.35 -0.05 -0.24 0.03 0.02 -0.18 -0.02 0.00 -0.05 21 1 -0.13 -0.04 -0.08 0.07 -0.02 -0.33 -0.04 0.00 -0.06 22 6 -0.02 -0.07 0.02 0.02 0.22 -0.10 0.00 0.00 -0.05 23 1 0.11 -0.03 0.04 0.04 0.36 -0.20 0.00 0.00 -0.05 4 5 6 A A A Frequencies -- 126.9652 132.7619 185.4196 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8166 0.2022 5.4267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.08 -0.01 -0.02 0.05 0.09 -0.06 2 6 -0.03 -0.09 -0.01 -0.04 0.00 -0.14 -0.11 0.13 -0.12 3 6 0.03 -0.09 0.01 -0.04 0.00 -0.14 0.11 0.13 0.12 4 6 0.06 -0.03 0.00 0.08 0.01 -0.02 -0.05 0.09 0.06 5 6 0.02 0.02 0.00 0.21 0.00 0.08 -0.02 0.05 0.04 6 6 -0.02 0.02 0.00 0.21 0.00 0.08 0.02 0.05 -0.04 7 1 -0.01 -0.11 0.02 -0.05 -0.01 -0.14 -0.02 0.17 -0.10 8 1 0.01 -0.11 -0.02 -0.05 0.01 -0.14 0.02 0.17 0.10 9 1 0.04 0.05 -0.01 0.31 0.00 0.18 -0.04 0.00 0.06 10 1 -0.04 0.05 0.01 0.31 0.00 0.18 0.04 0.00 -0.06 11 8 0.19 -0.01 0.01 0.14 0.03 0.07 -0.17 0.06 -0.02 12 8 -0.19 -0.01 -0.01 0.14 -0.03 0.07 0.17 0.06 0.02 13 6 0.00 0.17 0.00 -0.06 0.00 0.06 0.00 -0.19 0.00 14 1 0.00 0.40 0.00 -0.09 0.00 0.16 0.00 0.10 0.00 15 1 0.00 0.13 0.00 0.05 0.00 0.05 0.00 -0.38 0.00 16 6 0.25 0.04 0.02 -0.13 0.00 -0.01 0.22 -0.17 0.18 17 1 0.41 0.07 -0.02 -0.12 0.00 0.00 0.13 -0.19 0.20 18 6 0.14 -0.03 0.00 -0.26 0.00 -0.04 0.08 -0.06 0.08 19 1 0.25 -0.10 0.00 -0.35 0.00 -0.08 0.14 0.00 0.16 20 6 -0.25 0.04 -0.02 -0.13 0.00 -0.01 -0.22 -0.17 -0.18 21 1 -0.41 0.07 0.02 -0.12 0.00 0.00 -0.13 -0.19 -0.20 22 6 -0.14 -0.03 0.00 -0.26 0.00 -0.04 -0.08 -0.06 -0.08 23 1 -0.25 -0.10 0.00 -0.35 0.00 -0.08 -0.14 0.00 -0.16 7 8 9 A A A Frequencies -- 273.0475 284.5226 403.1470 Red. masses -- 4.3692 3.6739 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8325 16.3352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.08 0.00 0.02 0.05 0.01 0.05 0.11 2 6 -0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 0.04 0.17 3 6 0.03 -0.01 0.00 0.05 0.00 0.06 -0.04 -0.04 0.17 4 6 0.13 -0.01 0.08 0.00 -0.02 0.05 0.01 -0.05 0.11 5 6 0.25 0.01 0.21 -0.05 0.00 0.03 -0.12 0.02 0.16 6 6 -0.25 0.01 -0.21 -0.05 0.00 0.03 -0.12 -0.02 0.16 7 1 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.06 -0.01 0.20 8 1 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.06 0.01 0.20 9 1 0.45 0.03 0.38 -0.10 0.01 -0.03 -0.18 0.02 0.10 10 1 -0.45 0.03 -0.38 -0.10 -0.01 -0.03 -0.18 -0.02 0.10 11 8 -0.07 -0.05 -0.08 -0.08 -0.03 0.05 0.23 -0.06 -0.26 12 8 0.07 -0.05 0.08 -0.08 0.03 0.05 0.23 0.06 -0.26 13 6 0.00 0.04 0.00 0.24 0.00 0.04 -0.10 0.00 -0.10 14 1 0.00 0.03 0.00 0.20 0.00 0.22 -0.03 0.00 -0.36 15 1 0.00 0.06 0.00 0.41 0.00 0.03 -0.33 0.00 -0.09 16 6 0.00 0.03 -0.01 0.14 0.00 -0.06 0.04 -0.01 0.01 17 1 0.00 0.03 -0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 18 6 -0.01 0.02 -0.01 -0.15 0.00 -0.14 -0.09 -0.01 -0.05 19 1 -0.03 0.01 -0.03 -0.39 0.00 -0.24 -0.22 -0.01 -0.10 20 6 0.00 0.03 0.01 0.14 0.00 -0.06 0.04 0.01 0.01 21 1 0.00 0.03 0.02 0.18 0.00 -0.04 0.00 0.00 -0.02 22 6 0.01 0.02 0.01 -0.15 0.00 -0.14 -0.09 0.01 -0.05 23 1 0.03 0.01 0.03 -0.39 0.00 -0.24 -0.22 0.01 -0.10 10 11 12 A A A Frequencies -- 436.0789 455.7280 472.8267 Red. masses -- 5.2222 9.5946 2.3253 Frc consts -- 0.5851 1.1741 0.3063 IR Inten -- 2.5261 1.3763 7.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.09 -0.07 -0.34 0.00 -0.06 0.03 -0.01 2 6 0.22 -0.05 0.24 -0.12 -0.04 0.18 -0.08 0.01 -0.05 3 6 -0.22 -0.05 -0.24 -0.12 0.04 0.18 -0.08 -0.01 -0.05 4 6 -0.05 0.05 -0.09 -0.07 0.34 0.00 -0.06 -0.03 -0.01 5 6 0.09 0.07 0.03 0.08 0.04 -0.04 -0.05 0.00 0.06 6 6 -0.09 0.07 -0.03 0.08 -0.04 -0.04 -0.05 0.00 0.06 7 1 0.19 -0.19 0.32 -0.04 0.18 0.07 -0.15 -0.01 -0.07 8 1 -0.19 -0.19 -0.32 -0.04 -0.18 0.07 -0.15 0.01 -0.07 9 1 0.18 0.13 0.06 0.11 -0.19 0.20 0.02 0.02 0.12 10 1 -0.18 0.13 -0.06 0.11 0.19 0.20 0.02 -0.02 0.12 11 8 -0.08 0.07 0.12 0.00 0.38 -0.10 0.06 -0.02 -0.04 12 8 0.08 0.07 -0.12 0.00 -0.38 -0.10 0.06 0.02 -0.04 13 6 0.00 -0.06 0.00 0.10 0.00 0.03 0.15 0.00 0.13 14 1 0.00 -0.05 0.00 0.07 0.00 0.11 0.02 0.00 0.60 15 1 0.00 -0.07 0.00 0.18 0.00 0.02 0.58 0.00 0.11 16 6 0.01 -0.06 0.01 0.05 0.00 -0.02 -0.07 0.01 -0.05 17 1 0.09 -0.05 0.04 0.06 0.00 -0.01 -0.08 0.00 -0.06 18 6 0.11 -0.05 0.05 -0.01 0.00 -0.02 0.08 0.00 0.00 19 1 0.25 -0.05 0.10 -0.07 0.00 -0.05 0.18 0.01 0.05 20 6 -0.01 -0.06 -0.01 0.05 0.00 -0.02 -0.07 -0.01 -0.05 21 1 -0.09 -0.05 -0.04 0.06 0.00 -0.01 -0.08 0.00 -0.06 22 6 -0.11 -0.05 -0.05 -0.01 0.00 -0.02 0.08 0.00 0.00 23 1 -0.25 -0.05 -0.10 -0.07 0.00 -0.05 0.18 -0.01 0.05 13 14 15 A A A Frequencies -- 477.8559 569.7954 585.8131 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6879 0.5780 0.4555 IR Inten -- 0.5519 1.1605 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 -0.16 0.04 0.00 0.01 0.16 -0.04 0.14 2 6 0.22 -0.06 -0.08 0.04 -0.06 0.02 -0.05 0.00 -0.04 3 6 -0.22 -0.06 0.08 -0.04 -0.06 -0.02 -0.05 0.00 -0.04 4 6 -0.15 0.02 0.16 -0.04 0.00 -0.01 0.16 0.04 0.14 5 6 -0.11 0.05 0.18 0.00 0.05 0.02 0.03 0.00 -0.01 6 6 0.11 0.05 -0.18 0.00 0.05 -0.02 0.03 0.00 -0.01 7 1 0.32 0.12 -0.15 0.09 -0.11 0.07 -0.19 0.02 -0.11 8 1 -0.32 0.12 0.15 -0.09 -0.11 -0.07 -0.19 -0.02 -0.11 9 1 -0.19 -0.19 0.32 0.01 0.06 0.02 -0.45 -0.03 -0.42 10 1 0.19 -0.19 -0.32 -0.01 0.06 -0.02 -0.45 0.03 -0.42 11 8 0.09 0.03 -0.11 -0.02 0.01 0.04 -0.04 0.00 -0.04 12 8 -0.09 0.03 0.11 0.02 0.01 -0.04 -0.04 0.00 -0.04 13 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 0.00 0.02 14 1 0.00 -0.05 0.00 0.00 0.27 0.00 -0.04 0.00 0.12 15 1 0.00 -0.01 0.00 0.00 -0.10 0.00 0.08 0.00 0.02 16 6 -0.03 -0.01 0.00 0.13 -0.02 0.05 -0.02 0.00 -0.01 17 1 0.02 -0.02 0.03 0.11 -0.02 0.05 -0.04 0.00 -0.02 18 6 0.02 0.00 0.02 -0.23 -0.01 -0.07 0.01 0.00 0.00 19 1 0.05 0.01 0.04 -0.54 0.00 -0.19 0.06 0.00 0.02 20 6 0.03 -0.01 0.00 -0.13 -0.02 -0.05 -0.02 0.00 -0.01 21 1 -0.02 -0.02 -0.03 -0.11 -0.02 -0.05 -0.04 0.00 -0.02 22 6 -0.02 0.00 -0.02 0.23 -0.01 0.07 0.01 0.00 0.00 23 1 -0.05 0.01 -0.04 0.54 0.00 0.19 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 630.0224 761.8221 776.1388 Red. masses -- 5.8629 3.7694 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9523 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.07 -0.01 -0.05 -0.01 -0.04 -0.12 -0.05 2 6 -0.05 -0.24 -0.14 0.10 -0.06 -0.16 0.07 0.18 0.06 3 6 0.05 -0.24 0.14 0.10 0.06 -0.16 -0.07 0.18 -0.06 4 6 0.03 -0.04 0.07 -0.01 0.05 -0.01 0.04 -0.12 0.05 5 6 -0.07 0.29 -0.01 -0.11 0.02 0.14 -0.01 0.13 -0.04 6 6 0.07 0.29 0.01 -0.11 -0.02 0.14 0.01 0.13 0.04 7 1 -0.11 -0.21 -0.18 -0.20 -0.08 -0.28 0.31 0.33 0.06 8 1 0.11 -0.21 0.18 -0.20 0.08 -0.28 -0.31 0.33 -0.06 9 1 -0.09 0.38 -0.11 -0.16 0.07 0.06 0.01 0.30 -0.16 10 1 0.09 0.38 0.11 -0.16 -0.07 0.06 -0.01 0.30 0.16 11 8 -0.12 -0.06 0.10 0.00 0.07 -0.01 0.03 -0.16 0.00 12 8 0.12 -0.06 -0.10 0.00 -0.07 -0.01 -0.03 -0.16 0.00 13 6 0.00 0.01 0.00 0.16 0.00 -0.11 0.00 0.02 0.00 14 1 0.00 -0.14 0.00 0.24 0.00 -0.46 0.00 0.12 0.00 15 1 0.00 0.10 0.00 -0.22 0.00 -0.10 0.00 -0.09 0.00 16 6 -0.07 0.02 -0.03 0.00 0.12 0.01 0.02 0.02 0.04 17 1 0.02 0.02 0.01 0.09 0.09 0.17 -0.17 0.03 -0.12 18 6 0.05 0.03 0.00 -0.03 0.03 0.11 -0.01 -0.05 0.05 19 1 0.13 0.02 0.03 -0.04 -0.08 0.03 -0.06 -0.03 0.04 20 6 0.07 0.02 0.03 0.00 -0.12 0.01 -0.02 0.02 -0.04 21 1 -0.02 0.02 -0.01 0.09 -0.09 0.17 0.17 0.03 0.12 22 6 -0.05 0.03 0.00 -0.03 -0.03 0.11 0.01 -0.05 -0.05 23 1 -0.13 0.02 -0.03 -0.04 0.08 0.03 0.06 -0.03 -0.04 19 20 21 A A A Frequencies -- 777.4048 792.6486 808.2609 Red. masses -- 1.9716 6.5844 1.5892 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3733 0.6098 25.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.32 -0.10 0.26 0.00 0.03 0.02 2 6 0.07 -0.02 -0.05 -0.10 0.05 -0.11 -0.05 0.00 0.05 3 6 0.07 0.02 -0.05 0.10 0.05 0.11 -0.05 0.00 0.05 4 6 0.00 0.03 0.00 -0.32 -0.10 -0.26 0.00 -0.03 0.02 5 6 -0.05 0.01 0.06 0.11 0.07 0.12 0.03 -0.01 -0.08 6 6 -0.05 -0.01 0.06 -0.11 0.07 -0.12 0.03 0.01 -0.08 7 1 0.07 -0.05 -0.03 -0.12 0.06 -0.13 -0.38 0.08 -0.14 8 1 0.07 0.05 -0.03 0.12 0.06 0.13 -0.38 -0.08 -0.14 9 1 -0.03 0.04 0.07 0.26 0.13 0.21 0.17 -0.04 0.07 10 1 -0.03 -0.04 0.07 -0.26 0.13 -0.21 0.17 0.04 0.07 11 8 0.00 0.03 0.00 0.08 -0.04 0.06 0.01 -0.04 0.00 12 8 0.00 -0.03 0.00 -0.08 -0.04 -0.06 0.01 0.04 0.00 13 6 -0.15 0.00 0.07 0.00 -0.02 0.00 0.04 0.00 -0.04 14 1 -0.19 0.00 0.24 0.00 -0.02 0.00 0.05 0.00 -0.05 15 1 0.06 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.04 16 6 0.03 -0.08 -0.01 0.00 0.01 -0.01 0.02 0.06 -0.01 17 1 0.45 -0.04 0.10 -0.27 0.00 -0.11 0.30 0.06 0.16 18 6 -0.04 0.00 -0.07 0.03 0.02 -0.01 -0.07 0.02 0.03 19 1 0.40 0.03 0.13 -0.01 0.01 -0.03 0.36 -0.08 0.12 20 6 0.03 0.08 -0.01 0.00 0.01 0.01 0.02 -0.06 -0.01 21 1 0.45 0.04 0.10 0.27 0.00 0.11 0.30 -0.06 0.16 22 6 -0.04 0.00 -0.07 -0.03 0.02 0.01 -0.07 -0.02 0.03 23 1 0.40 -0.03 0.13 0.01 0.01 0.03 0.36 0.08 0.12 22 23 24 A A A Frequencies -- 808.5856 849.3940 855.7210 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0935 0.6103 0.6743 IR Inten -- 1.5147 7.2094 1.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.05 0.01 -0.04 -0.02 0.01 -0.02 2 6 -0.04 -0.06 0.00 -0.02 0.01 0.01 -0.02 -0.02 0.03 3 6 0.04 -0.06 0.00 -0.02 -0.01 0.01 0.02 -0.02 -0.03 4 6 0.00 0.03 0.00 -0.05 -0.01 -0.04 0.02 0.01 0.02 5 6 -0.01 -0.02 0.02 0.06 0.00 0.04 -0.03 0.00 0.01 6 6 0.01 -0.02 -0.01 0.06 0.00 0.04 0.03 0.00 -0.01 7 1 0.00 -0.14 0.06 0.37 -0.07 0.24 0.09 -0.09 0.12 8 1 0.00 -0.14 -0.06 0.37 0.07 0.24 -0.09 -0.09 -0.12 9 1 -0.03 -0.08 0.04 -0.28 -0.01 -0.26 -0.05 -0.04 0.02 10 1 0.03 -0.08 -0.04 -0.28 0.01 -0.26 0.05 -0.04 -0.02 11 8 -0.01 0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.01 0.03 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.12 0.00 0.04 0.00 -0.06 0.00 -0.08 0.00 14 1 0.00 0.18 0.00 0.00 0.00 0.06 0.00 0.13 0.00 15 1 0.00 -0.13 0.00 0.14 0.00 -0.07 0.00 -0.08 0.00 16 6 -0.03 0.09 0.11 -0.01 0.07 0.00 0.07 -0.01 -0.03 17 1 -0.40 0.14 -0.32 -0.02 0.05 0.05 -0.57 -0.05 -0.21 18 6 -0.01 -0.14 0.17 -0.05 0.00 0.00 0.08 0.06 -0.06 19 1 -0.21 -0.03 0.17 0.32 -0.11 0.05 -0.13 0.00 -0.20 20 6 0.03 0.09 -0.11 -0.01 -0.07 0.00 -0.07 -0.01 0.03 21 1 0.40 0.15 0.32 -0.02 -0.05 0.05 0.57 -0.05 0.21 22 6 0.01 -0.14 -0.17 -0.05 0.00 0.00 -0.08 0.06 0.06 23 1 0.21 -0.03 -0.17 0.32 0.11 0.05 0.13 0.00 0.20 25 26 27 A A A Frequencies -- 885.0225 917.3022 931.1907 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0530 IR Inten -- 50.6586 3.7003 3.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 2 6 0.00 0.02 -0.03 0.01 0.00 0.01 0.13 -0.03 -0.08 3 6 0.00 -0.02 -0.03 0.01 0.00 0.01 -0.13 -0.03 0.08 4 6 0.09 0.02 0.08 0.00 0.00 -0.01 0.01 0.00 0.00 5 6 -0.08 0.00 -0.04 0.00 0.00 0.01 0.09 -0.03 -0.09 6 6 -0.08 0.00 -0.04 0.00 0.00 0.01 -0.09 -0.03 0.09 7 1 0.32 -0.09 0.18 -0.05 0.04 -0.04 -0.20 0.22 -0.38 8 1 0.32 0.09 0.18 -0.05 -0.04 -0.04 0.20 0.22 0.38 9 1 0.32 0.02 0.31 -0.02 0.00 -0.01 0.16 0.12 -0.15 10 1 0.32 -0.02 0.31 -0.02 0.00 -0.01 -0.16 0.12 0.15 11 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 12 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 13 6 0.02 0.00 -0.05 0.14 0.00 0.02 0.00 0.02 0.00 14 1 -0.02 0.00 0.09 0.24 0.00 -0.38 0.00 0.28 0.00 15 1 0.14 0.00 -0.06 -0.26 0.00 0.03 0.00 0.07 0.00 16 6 -0.01 0.05 0.01 -0.03 -0.13 0.03 0.01 -0.04 -0.01 17 1 -0.23 0.03 -0.04 -0.35 -0.20 0.06 -0.13 -0.06 -0.04 18 6 -0.03 -0.01 -0.01 -0.04 0.00 -0.05 0.05 0.01 0.03 19 1 0.21 -0.10 0.01 0.32 0.12 0.19 -0.29 0.11 -0.03 20 6 -0.01 -0.05 0.01 -0.03 0.13 0.03 -0.01 -0.04 0.01 21 1 -0.23 -0.03 -0.04 -0.35 0.20 0.06 0.13 -0.06 0.04 22 6 -0.03 0.01 -0.01 -0.04 0.00 -0.05 -0.05 0.01 -0.03 23 1 0.21 0.10 0.01 0.32 -0.12 0.19 0.29 0.11 0.03 28 29 30 A A A Frequencies -- 968.8324 980.3940 984.5653 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2060 6.0751 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 2 6 -0.03 0.02 0.03 -0.03 0.01 0.04 0.01 0.01 0.01 3 6 0.03 0.02 -0.03 0.03 0.01 -0.04 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 5 6 -0.03 0.01 0.03 -0.03 0.01 0.04 0.00 0.00 0.01 6 6 0.03 0.01 -0.03 0.03 0.01 -0.04 0.00 0.00 0.01 7 1 -0.08 -0.02 0.03 -0.06 -0.04 0.06 -0.04 0.05 -0.05 8 1 0.08 -0.02 -0.03 0.06 -0.04 -0.06 -0.04 -0.05 -0.05 9 1 -0.05 -0.03 0.05 -0.07 -0.05 0.06 -0.01 0.01 -0.01 10 1 0.05 -0.03 -0.05 0.07 -0.05 -0.06 -0.01 -0.01 -0.01 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.15 0.00 -0.03 0.00 0.19 14 1 0.00 -0.14 0.00 0.00 0.41 0.00 0.08 0.00 -0.22 15 1 0.00 0.00 0.00 0.00 0.67 0.00 -0.44 0.00 0.22 16 6 -0.03 0.00 -0.02 -0.03 -0.14 -0.01 0.04 0.09 -0.03 17 1 0.28 0.02 0.09 -0.14 -0.19 0.08 -0.10 0.18 -0.46 18 6 0.10 -0.01 0.03 -0.01 0.02 0.02 -0.02 -0.03 -0.02 19 1 -0.58 0.05 -0.19 -0.02 0.20 0.16 0.20 -0.15 -0.03 20 6 0.03 0.00 0.02 0.03 -0.14 0.01 0.04 -0.09 -0.03 21 1 -0.28 0.02 -0.09 0.14 -0.19 -0.08 -0.10 -0.18 -0.46 22 6 -0.10 -0.01 -0.03 0.01 0.02 -0.02 -0.02 0.03 -0.02 23 1 0.58 0.05 0.19 0.02 0.20 -0.16 0.20 0.15 -0.03 31 32 33 A A A Frequencies -- 1005.1698 1017.9259 1029.6375 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0679 1.0572 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.02 0.01 -0.01 -0.01 0.00 0.00 2 6 -0.04 -0.02 -0.02 -0.02 -0.01 -0.07 0.00 0.00 0.01 3 6 -0.04 0.02 -0.02 0.02 -0.01 0.07 0.00 0.00 -0.01 4 6 -0.01 0.00 0.05 -0.02 0.01 0.01 0.01 0.00 0.00 5 6 0.01 -0.01 -0.03 0.03 -0.02 -0.06 -0.09 0.01 -0.06 6 6 0.01 0.01 -0.03 -0.03 -0.02 0.06 0.09 0.01 0.06 7 1 0.21 -0.25 0.23 0.58 -0.09 0.23 -0.11 0.02 -0.04 8 1 0.21 0.25 0.23 -0.58 -0.09 -0.23 0.11 0.02 0.04 9 1 0.02 -0.09 0.04 0.18 0.06 0.01 0.49 0.00 0.48 10 1 0.02 0.09 0.04 -0.18 0.06 -0.01 -0.49 0.00 -0.48 11 8 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 12 8 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 0.07 0.00 0.09 0.00 0.03 0.00 0.00 -0.01 0.00 14 1 0.17 0.00 -0.31 0.00 -0.12 0.00 0.00 0.03 0.00 15 1 -0.33 0.00 0.11 0.00 0.23 0.00 0.00 -0.04 0.00 16 6 -0.07 0.00 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.38 0.02 0.16 0.02 -0.03 0.09 0.00 0.01 -0.02 18 6 0.03 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 0.10 0.00 -0.09 -0.01 -0.05 0.02 0.00 0.01 20 6 -0.07 0.00 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 21 1 0.38 -0.02 0.16 -0.02 -0.03 -0.09 0.00 0.01 0.02 22 6 0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 -0.10 0.00 0.09 -0.01 0.05 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1082.3464 1099.0053 1109.1344 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9888 0.4688 19.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.06 0.00 0.00 0.00 0.02 0.00 -0.01 2 6 -0.04 0.06 0.03 0.00 0.00 0.00 -0.03 0.01 0.01 3 6 -0.04 -0.06 0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 4 6 0.07 0.01 -0.06 0.00 0.00 0.00 0.02 0.00 -0.01 5 6 -0.04 0.03 0.04 0.00 0.00 0.00 -0.01 0.01 0.01 6 6 -0.04 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 7 1 0.17 0.44 -0.11 -0.06 0.01 -0.03 0.10 0.05 0.03 8 1 0.17 -0.44 -0.11 0.06 0.01 0.03 0.10 -0.05 0.03 9 1 0.11 0.35 -0.10 -0.01 0.00 0.01 0.05 0.15 -0.05 10 1 0.11 -0.35 -0.10 0.01 0.00 -0.01 0.05 -0.15 -0.05 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.00 0.03 0.00 0.02 0.00 0.01 0.00 -0.03 14 1 0.05 0.00 -0.09 0.00 0.37 0.00 0.01 0.00 -0.01 15 1 -0.10 0.00 0.04 0.00 0.00 0.00 0.05 0.00 -0.04 16 6 -0.05 0.03 0.00 -0.04 0.04 0.05 0.02 -0.01 -0.03 17 1 0.12 0.00 0.24 -0.15 -0.08 0.49 0.11 0.08 -0.34 18 6 0.02 0.01 -0.03 0.02 -0.03 -0.03 -0.03 0.03 0.05 19 1 -0.02 -0.04 -0.09 0.05 -0.31 -0.24 -0.06 0.44 0.35 20 6 -0.05 -0.03 0.00 0.04 0.04 -0.05 0.02 0.01 -0.03 21 1 0.12 0.00 0.24 0.15 -0.08 -0.49 0.11 -0.08 -0.34 22 6 0.02 -0.01 -0.03 -0.02 -0.03 0.03 -0.03 -0.03 0.05 23 1 -0.02 0.04 -0.09 -0.05 -0.31 0.24 -0.06 -0.44 0.35 37 38 39 A A A Frequencies -- 1129.6455 1145.7211 1165.0065 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0040 1.6971 13.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 2 6 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.02 3 6 0.02 0.00 0.00 0.02 0.00 0.02 -0.01 0.05 0.02 4 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 -0.09 -0.04 -0.03 0.13 -0.04 0.07 -0.18 -0.36 0.14 8 1 -0.09 0.04 -0.03 -0.13 -0.04 -0.07 -0.18 0.36 0.14 9 1 -0.04 -0.10 0.04 -0.01 -0.01 0.01 0.18 0.47 -0.21 10 1 -0.04 0.10 0.04 0.01 -0.01 -0.01 0.18 -0.47 -0.21 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 -0.05 0.00 0.05 0.00 -0.04 0.00 -0.01 0.00 0.01 14 1 -0.07 0.00 0.10 0.00 0.78 0.00 -0.02 0.00 0.04 15 1 -0.07 0.00 0.06 0.00 -0.47 0.00 0.00 0.00 0.01 16 6 0.02 0.13 0.06 -0.05 -0.01 -0.05 0.01 0.00 0.01 17 1 -0.27 0.05 0.29 0.17 0.03 -0.09 -0.07 -0.02 0.04 18 6 0.03 0.14 -0.12 0.01 0.00 0.00 0.00 0.01 -0.01 19 1 0.01 0.48 0.11 0.01 0.11 0.08 0.02 -0.05 -0.05 20 6 0.02 -0.13 0.06 0.05 -0.01 0.05 0.01 0.00 0.01 21 1 -0.27 -0.05 0.29 -0.17 0.03 0.09 -0.07 0.02 0.04 22 6 0.03 -0.14 -0.12 -0.01 0.00 0.00 0.00 -0.01 -0.01 23 1 0.01 -0.48 0.11 -0.01 0.11 -0.08 0.02 0.05 -0.05 40 41 42 A A A Frequencies -- 1246.1230 1297.9141 1322.9626 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.12 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 0.37 -0.17 0.02 0.03 -0.01 0.00 -0.03 0.02 8 1 -0.29 0.37 0.17 -0.02 0.03 0.01 0.00 -0.03 -0.02 9 1 -0.18 -0.35 0.21 -0.01 -0.02 0.01 0.00 0.00 0.00 10 1 0.18 -0.35 -0.21 0.01 -0.02 -0.01 0.00 0.00 0.00 11 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 14 1 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 15 1 0.00 0.07 0.00 0.00 -0.82 0.00 0.00 0.04 0.00 16 6 0.01 0.01 0.01 -0.01 -0.06 0.00 0.06 0.08 -0.10 17 1 -0.01 0.01 -0.01 -0.11 -0.11 0.12 -0.18 -0.09 0.44 18 6 0.00 0.00 0.01 0.02 -0.01 -0.06 0.00 -0.07 0.01 19 1 -0.01 -0.02 -0.01 -0.01 0.15 0.05 -0.07 0.37 0.32 20 6 -0.01 0.01 -0.01 0.01 -0.06 0.00 -0.06 0.08 0.10 21 1 0.01 0.01 0.01 0.11 -0.11 -0.12 0.18 -0.09 -0.44 22 6 0.00 0.00 -0.01 -0.02 -0.01 0.06 0.00 -0.07 -0.01 23 1 0.01 -0.02 0.01 0.01 0.15 -0.05 0.07 0.37 -0.32 43 44 45 A A A Frequencies -- 1323.1236 1391.4266 1392.5056 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2359 0.9479 22.6359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.19 0.01 -0.01 -0.01 -0.01 0.00 0.00 2 6 0.06 0.02 -0.06 -0.07 -0.07 0.07 0.05 0.10 0.00 3 6 0.06 -0.02 -0.06 0.07 -0.07 -0.07 0.05 -0.10 0.00 4 6 -0.17 -0.01 0.19 -0.01 -0.01 0.01 -0.01 0.00 0.00 5 6 0.05 0.01 -0.06 -0.04 -0.05 0.06 0.00 0.01 0.00 6 6 0.05 -0.01 -0.06 0.04 -0.05 -0.06 0.00 -0.01 0.00 7 1 0.21 0.34 -0.20 0.17 0.47 -0.15 -0.24 -0.16 0.05 8 1 0.21 -0.34 -0.20 -0.17 0.47 0.15 -0.24 0.16 0.05 9 1 0.19 0.36 -0.23 0.14 0.40 -0.16 0.00 0.02 -0.01 10 1 0.19 -0.36 -0.23 -0.14 0.40 0.16 0.00 -0.02 -0.01 11 8 0.02 0.01 -0.03 0.00 0.04 0.00 -0.01 0.02 0.00 12 8 0.02 -0.01 -0.03 0.00 0.04 0.00 -0.01 -0.02 0.00 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 -0.10 14 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 0.07 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 -0.11 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.03 0.19 17 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.32 0.25 -0.35 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 -0.12 19 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 20 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 -0.03 0.19 21 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.32 -0.25 -0.35 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.12 -0.12 23 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 46 47 48 A A A Frequencies -- 1409.7073 1464.4836 1497.1439 Red. masses -- 2.3983 3.1470 1.5027 Frc consts -- 2.8081 3.9766 1.9845 IR Inten -- 0.7329 13.2141 4.6914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.09 -0.02 0.01 0.01 0.00 -0.01 0.00 2 6 0.08 0.06 -0.10 0.05 0.24 -0.01 -0.01 -0.09 0.01 3 6 -0.08 0.06 0.10 0.05 -0.24 -0.01 -0.01 0.09 0.01 4 6 0.09 0.00 -0.09 -0.02 -0.01 0.01 0.00 0.01 0.00 5 6 -0.10 -0.07 0.11 0.01 0.03 0.00 0.00 -0.01 0.00 6 6 0.10 -0.07 -0.11 0.01 -0.03 0.00 0.00 0.01 0.00 7 1 -0.06 -0.37 0.10 -0.20 -0.19 0.16 0.08 0.08 -0.07 8 1 0.06 -0.37 -0.10 -0.20 0.19 0.16 0.08 -0.08 -0.07 9 1 0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 10 1 -0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.02 0.00 12 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.06 0.00 -0.05 14 1 0.00 -0.05 0.00 -0.06 0.00 0.14 -0.15 0.00 0.64 15 1 0.00 -0.01 0.00 -0.20 0.00 0.05 -0.66 0.00 0.01 16 6 0.01 0.00 0.01 0.04 0.03 -0.13 0.01 0.02 0.00 17 1 -0.02 0.00 -0.01 -0.12 -0.12 0.38 -0.03 -0.01 0.09 18 6 0.00 0.00 0.00 -0.01 -0.12 0.04 0.00 -0.10 -0.02 19 1 0.00 -0.01 -0.01 -0.08 0.15 0.25 -0.04 0.08 0.12 20 6 -0.01 0.00 -0.01 0.04 -0.03 -0.13 0.01 -0.02 0.00 21 1 0.02 0.00 0.01 -0.12 0.12 0.38 -0.03 0.01 0.09 22 6 0.00 0.00 0.00 -0.01 0.12 0.04 0.00 0.10 -0.02 23 1 0.00 -0.01 0.01 -0.08 -0.15 0.25 -0.04 -0.08 0.12 49 50 51 A A A Frequencies -- 1509.0751 1509.5963 1670.3100 Red. masses -- 3.2082 2.0360 7.8221 Frc consts -- 4.3046 2.7337 12.8578 IR Inten -- 15.2190 0.7043 22.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.09 0.00 2 6 -0.01 0.00 0.00 0.01 0.10 -0.01 0.00 -0.03 0.00 3 6 0.01 0.00 0.00 0.01 -0.10 -0.01 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.09 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.53 -0.05 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.53 -0.05 7 1 0.04 0.00 0.02 -0.04 -0.06 0.07 0.03 0.02 -0.02 8 1 -0.04 0.00 -0.02 -0.04 0.06 0.07 0.03 -0.02 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.12 0.33 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.12 0.33 11 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.12 0.02 12 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.12 0.02 13 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 0.00 0.00 14 1 0.00 -0.08 0.00 -0.10 0.00 0.52 -0.01 0.00 0.01 15 1 0.00 -0.31 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.04 -0.18 0.00 -0.05 0.01 0.00 0.00 0.00 17 1 -0.09 -0.17 0.16 0.06 0.00 -0.19 -0.01 0.00 0.00 18 6 -0.06 0.09 0.22 -0.01 0.17 0.03 0.00 0.00 0.00 19 1 0.03 -0.50 -0.17 0.05 -0.17 -0.22 0.00 0.00 0.00 20 6 -0.06 -0.04 0.18 0.00 0.05 0.01 0.00 0.00 0.00 21 1 0.09 -0.17 -0.16 0.06 0.00 -0.19 -0.01 0.00 0.00 22 6 0.06 0.09 -0.22 -0.01 -0.17 0.03 0.00 0.00 0.00 23 1 -0.03 -0.50 0.17 0.05 0.17 -0.22 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1748.6268 1750.6745 3018.9291 Red. masses -- 10.7583 9.9710 1.0716 Frc consts -- 19.3815 18.0053 5.7545 IR Inten -- 397.1854 82.1314 16.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.52 0.04 0.07 0.49 0.04 0.00 0.00 0.00 2 6 -0.01 -0.06 0.01 -0.02 -0.08 0.01 0.00 0.00 0.00 3 6 0.01 -0.06 -0.01 -0.02 0.08 0.01 0.00 0.00 0.00 4 6 -0.07 0.52 -0.04 0.07 -0.49 0.04 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.01 -0.16 -0.02 0.00 0.00 0.00 7 1 0.09 0.18 -0.08 0.10 0.18 -0.07 0.00 0.00 0.00 8 1 -0.09 0.18 0.08 0.10 -0.18 -0.07 0.00 0.00 0.00 9 1 0.08 0.18 -0.10 -0.11 -0.19 0.16 0.00 0.00 0.00 10 1 -0.08 0.18 0.10 -0.11 0.19 0.16 0.00 0.00 0.00 11 8 0.04 -0.33 0.03 -0.04 0.30 -0.03 0.00 0.00 0.00 12 8 -0.04 -0.33 -0.03 -0.04 -0.30 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.01 14 1 0.00 0.02 0.00 0.00 0.00 0.02 0.95 0.00 0.26 15 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.16 16 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.03 0.00 0.01 0.03 0.01 0.00 0.00 0.01 0.01 18 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.03 0.00 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6551 3189.0876 3189.9345 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1151 3.7621 2.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.03 -0.05 0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.04 7 1 0.01 -0.02 -0.03 -0.24 0.34 0.55 0.04 -0.06 -0.10 8 1 0.01 0.02 -0.03 0.24 0.34 -0.55 -0.04 -0.06 0.10 9 1 0.00 0.00 0.00 -0.08 0.07 0.08 -0.40 0.37 0.43 10 1 0.00 0.00 0.00 0.08 0.07 -0.08 0.40 0.37 -0.43 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.00 0.98 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 1 0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8760 3208.8204 3220.9533 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6044 6.6604 6.6419 IR Inten -- 7.0810 8.2289 0.0193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.02 0.03 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.03 -0.04 -0.04 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 0.03 0.04 -0.04 0.00 0.00 0.00 7 1 -0.23 0.34 0.54 0.06 -0.08 -0.13 0.01 -0.01 -0.02 8 1 -0.23 -0.34 0.54 0.06 0.08 -0.13 -0.01 -0.01 0.02 9 1 -0.09 0.09 0.10 -0.39 0.36 0.43 0.00 0.00 0.00 10 1 -0.09 -0.09 0.10 -0.39 -0.36 0.43 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 17 1 0.01 -0.04 -0.01 0.00 0.01 0.00 0.06 -0.39 -0.10 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 0.33 -0.44 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 21 1 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.06 -0.39 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 0.33 0.44 61 62 63 A A A Frequencies -- 3228.7817 3237.0320 3247.0072 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7557 6.6468 3.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.03 -0.01 0.01 0.02 0.00 -0.01 -0.01 8 1 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 16 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.03 0.01 17 1 -0.09 0.58 0.14 -0.08 0.55 0.14 0.05 -0.34 -0.09 18 6 0.01 0.02 -0.02 -0.01 -0.02 0.03 0.02 0.03 -0.04 19 1 -0.11 -0.21 0.27 0.12 0.23 -0.31 -0.18 -0.35 0.46 20 6 0.01 0.05 -0.01 -0.01 -0.05 0.01 0.00 -0.03 0.01 21 1 -0.09 -0.58 0.14 0.08 0.55 -0.14 0.05 0.34 -0.09 22 6 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.02 -0.03 -0.04 23 1 -0.11 0.21 0.27 -0.12 0.23 0.31 -0.18 0.35 0.46 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.279991824.843432710.03279 X 0.99941 0.00000 -0.03446 Y 0.00000 1.00000 0.00000 Z 0.03446 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04746 0.03196 Rotational constants (GHZ): 1.04485 0.98898 0.66595 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67562 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.43 182.67 191.01 266.78 (Kelvin) 392.85 409.36 580.04 627.42 655.69 680.29 687.53 819.81 842.85 906.46 1096.09 1116.69 1118.51 1140.44 1162.91 1163.37 1222.09 1231.19 1273.35 1319.79 1339.77 1393.93 1410.57 1416.57 1446.21 1464.57 1481.42 1557.25 1581.22 1595.80 1625.31 1648.44 1676.18 1792.89 1867.41 1903.45 1903.68 2001.95 2003.50 2028.25 2107.06 2154.05 2171.22 2171.97 2403.20 2515.88 2518.83 4343.56 4518.70 4588.38 4589.60 4608.22 4616.77 4634.23 4645.49 4657.36 4671.71 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.791 27.076 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.906 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147926D-66 -66.829956 -153.881661 Total V=0 0.312430D+17 16.494753 37.980573 Vib (Bot) 0.156633D-80 -80.805118 -186.060660 Vib (Bot) 1 0.246306D+01 0.391475 0.901404 Vib (Bot) 2 0.202994D+01 0.307484 0.708009 Vib (Bot) 3 0.160689D+01 0.205985 0.474299 Vib (Bot) 4 0.153450D+01 0.185966 0.428203 Vib (Bot) 5 0.108117D+01 0.033894 0.078044 Vib (Bot) 6 0.706690D+00 -0.150771 -0.347163 Vib (Bot) 7 0.674113D+00 -0.171268 -0.394358 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818502 Vib (Bot) 9 0.397656D+00 -0.400492 -0.922168 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355885D+00 -0.448690 -1.033147 Vib (Bot) 12 0.350637D+00 -0.455142 -1.048004 Vib (Bot) 13 0.270161D+00 -0.568377 -1.308737 Vib (Bot) 14 0.258605D+00 -0.587363 -1.352454 Vib (V=0) 0.330820D+03 2.519592 5.801574 Vib (V=0) 1 0.301330D+01 0.479042 1.103034 Vib (V=0) 2 0.259062D+01 0.413403 0.951896 Vib (V=0) 3 0.218288D+01 0.339030 0.780645 Vib (V=0) 4 0.211390D+01 0.325085 0.748536 Vib (V=0) 5 0.169119D+01 0.228192 0.525431 Vib (V=0) 6 0.136569D+01 0.135351 0.311656 Vib (V=0) 7 0.133930D+01 0.126878 0.292149 Vib (V=0) 8 0.116675D+01 0.066980 0.154226 Vib (V=0) 9 0.113885D+01 0.056467 0.130020 Vib (V=0) 10 0.112472D+01 0.051046 0.117537 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111069D+01 0.045594 0.104984 Vib (V=0) 13 0.106832D+01 0.028701 0.066087 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104623D+07 6.019628 13.860705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000640 0.000001684 0.000002619 2 6 0.000005765 -0.000010722 0.000009722 3 6 0.000004792 0.000010975 0.000009246 4 6 0.000000213 -0.000001532 0.000002454 5 6 0.000002673 0.000002373 0.000002203 6 6 0.000002788 -0.000002401 0.000002101 7 1 -0.000001420 0.000000430 -0.000000096 8 1 -0.000000792 -0.000000304 0.000000486 9 1 0.000000080 -0.000000493 0.000001138 10 1 0.000000141 0.000000437 0.000001153 11 8 -0.000001204 0.000000027 0.000001311 12 8 -0.000001075 -0.000000209 0.000001303 13 6 0.000002987 0.000000207 0.000001173 14 1 -0.000000379 0.000000060 -0.000000471 15 1 -0.000000905 -0.000000066 -0.000001006 16 6 0.000000836 0.000005418 -0.000015818 17 1 0.000000430 -0.000000877 0.000004101 18 6 -0.000006280 0.000004752 -0.000004875 19 1 -0.000001061 -0.000000074 0.000000133 20 6 0.000001217 -0.000006413 -0.000014356 21 1 0.000000074 0.000000932 0.000003646 22 6 -0.000007086 -0.000004320 -0.000006316 23 1 -0.000001154 0.000000115 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015818 RMS 0.000004355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013445 RMS 0.000003020 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R9 R6 D12 D14 D60 1 -0.57025 -0.57024 0.14771 -0.14771 -0.14535 D69 D32 D5 R4 D54 1 0.14535 -0.11654 0.11654 0.10920 -0.10844 Angle between quadratic step and forces= 69.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012414 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R2 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R3 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R4 2.66466 0.00001 0.00000 -0.00003 -0.00003 2.66464 R5 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R6 4.16606 -0.00001 0.00000 0.00022 0.00022 4.16628 R7 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 4.16607 -0.00001 0.00000 0.00022 0.00022 4.16628 R10 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R11 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R12 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R13 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R14 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R15 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R16 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R19 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R20 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R23 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R24 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R25 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 A1 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A2 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A3 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A4 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A5 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A6 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A7 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A8 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A9 1.59929 0.00000 0.00000 -0.00002 -0.00002 1.59927 A10 2.10666 0.00000 0.00000 0.00001 0.00001 2.10666 A11 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A12 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A13 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A14 1.73604 0.00000 0.00000 -0.00007 -0.00007 1.73596 A15 1.59930 0.00000 0.00000 -0.00004 -0.00004 1.59927 A16 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A17 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A18 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A19 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A20 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A21 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A22 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A23 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A24 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A25 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A26 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A27 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A28 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A29 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A30 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A31 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A32 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A33 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A34 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A35 1.85838 0.00000 0.00000 0.00003 0.00003 1.85842 A36 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A37 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A38 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A39 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A40 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A41 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A42 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A43 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A44 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A45 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A46 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A47 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A48 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 D1 -0.17607 0.00000 0.00000 0.00000 0.00000 -0.17608 D2 -2.86524 0.00000 0.00000 -0.00011 -0.00011 -2.86535 D3 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D4 2.95819 0.00000 0.00000 -0.00001 -0.00001 2.95818 D5 0.26902 0.00000 0.00000 -0.00012 -0.00012 0.26890 D6 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D7 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D8 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D9 -2.95591 0.00000 0.00000 0.00000 0.00000 -2.95590 D10 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.66304 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D13 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D14 2.66305 0.00000 0.00000 0.00012 0.00012 2.66317 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -1.72462 0.00000 0.00000 0.00003 0.00003 -1.72460 D17 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D18 1.72464 0.00000 0.00000 -0.00004 -0.00004 1.72460 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.85071 0.00000 0.00000 0.00005 0.00005 -2.85067 D21 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D22 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D23 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D24 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D25 1.18011 0.00000 0.00000 0.00005 0.00005 1.18017 D26 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D27 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D28 -2.99113 0.00000 0.00000 0.00007 0.00007 -2.99107 D29 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D30 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D31 2.86523 0.00000 0.00000 0.00013 0.00013 2.86535 D32 -0.26903 0.00000 0.00000 0.00013 0.00013 -0.26890 D33 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D34 1.40798 0.00000 0.00000 0.00006 0.00006 1.40804 D35 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D36 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D37 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D38 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D39 -1.26191 0.00000 0.00000 0.00001 0.00001 -1.26189 D40 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D41 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D42 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D43 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D44 -0.17852 0.00000 0.00000 0.00000 0.00000 -0.17851 D45 3.01759 0.00000 0.00000 0.00002 0.00002 3.01762 D46 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D47 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D50 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -3.04173 -0.00001 0.00000 -0.00005 -0.00005 -3.04178 D53 -1.23150 0.00000 0.00000 0.00003 0.00003 -1.23147 D54 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D55 -0.92102 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D56 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D57 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D58 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D59 3.07870 0.00000 0.00000 0.00004 0.00004 3.07874 D60 -0.51167 0.00000 0.00000 0.00014 0.00014 -0.51153 D61 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D62 1.23149 0.00000 0.00000 -0.00002 -0.00002 1.23147 D63 -1.46131 0.00000 0.00000 -0.00014 -0.00014 -1.46144 D64 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D65 -0.88922 0.00000 0.00000 -0.00001 -0.00001 -0.88923 D66 2.70117 0.00000 0.00000 -0.00013 -0.00013 2.70105 D67 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D68 -3.07872 0.00000 0.00000 -0.00003 -0.00003 -3.07874 D69 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D70 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D71 -1.27542 0.00000 0.00000 -0.00008 -0.00008 -1.27550 D72 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D73 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D74 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 D75 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D78 -3.01185 0.00000 0.00000 0.00002 0.00002 -3.01184 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.27541 0.00001 0.00000 0.00009 0.00009 1.27550 D81 -1.73696 0.00000 0.00000 0.00011 0.00011 -1.73686 D82 -0.34081 0.00000 0.00000 0.00010 0.00010 -0.34071 D83 2.93001 0.00000 0.00000 0.00012 0.00012 2.93013 D84 -3.03147 0.00000 0.00000 -0.00004 -0.00004 -3.03150 D85 0.23935 0.00000 0.00000 -0.00002 -0.00002 0.23933 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.959769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4803 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2273 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0862 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2046 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4803 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0862 -DE/DX = 0.0 ! ! R9 R(3,20) 2.2046 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R11 R(4,11) 1.2273 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3449 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0873 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1026 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0914 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5122 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5122 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0847 -DE/DX = 0.0 ! ! R20 R(16,18) 1.4056 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3993 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0847 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4056 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5079 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7772 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.7135 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7027 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.0367 -DE/DX = 0.0 ! ! A6 A(1,2,16) 99.4673 -DE/DX = 0.0 ! ! A7 A(3,2,7) 119.8868 -DE/DX = 0.0 ! ! A8 A(3,2,16) 101.761 -DE/DX = 0.0 ! ! A9 A(7,2,16) 91.6326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7026 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.8867 -DE/DX = 0.0 ! ! A12 A(2,3,20) 101.761 -DE/DX = 0.0 ! ! A13 A(4,3,8) 114.0366 -DE/DX = 0.0 ! ! A14 A(4,3,20) 99.4675 -DE/DX = 0.0 ! ! A15 A(8,3,20) 91.6333 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.5079 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.7772 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.7135 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.9823 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.6616 -DE/DX = 0.0 ! ! A21 A(6,5,9) 122.2792 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9823 -DE/DX = 0.0 ! ! A23 A(1,6,10) 115.6616 -DE/DX = 0.0 ! ! A24 A(5,6,10) 122.2791 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.8709 -DE/DX = 0.0 ! ! A26 A(14,13,16) 108.3244 -DE/DX = 0.0 ! ! A27 A(14,13,20) 108.3244 -DE/DX = 0.0 ! ! A28 A(15,13,16) 116.138 -DE/DX = 0.0 ! ! A29 A(15,13,20) 116.1379 -DE/DX = 0.0 ! ! A30 A(16,13,20) 99.5309 -DE/DX = 0.0 ! ! A31 A(2,16,13) 89.1344 -DE/DX = 0.0 ! ! A32 A(2,16,17) 101.8632 -DE/DX = 0.0 ! ! A33 A(2,16,18) 101.7446 -DE/DX = 0.0 ! ! A34 A(13,16,17) 123.7413 -DE/DX = 0.0 ! ! A35 A(13,16,18) 106.4776 -DE/DX = 0.0 ! ! A36 A(17,16,18) 124.1177 -DE/DX = 0.0 ! ! A37 A(16,18,19) 125.1738 -DE/DX = 0.0 ! ! A38 A(16,18,22) 108.8766 -DE/DX = 0.0 ! ! A39 A(19,18,22) 125.4945 -DE/DX = 0.0 ! ! A40 A(3,20,13) 89.1343 -DE/DX = 0.0 ! ! A41 A(3,20,21) 101.864 -DE/DX = 0.0 ! ! A42 A(3,20,22) 101.7446 -DE/DX = 0.0 ! ! A43 A(13,20,21) 123.7412 -DE/DX = 0.0 ! ! A44 A(13,20,22) 106.4774 -DE/DX = 0.0 ! ! A45 A(21,20,22) 124.1175 -DE/DX = 0.0 ! ! A46 A(18,22,20) 108.8766 -DE/DX = 0.0 ! ! A47 A(18,22,23) 125.4945 -DE/DX = 0.0 ! ! A48 A(20,22,23) 125.1738 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.0883 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -164.1661 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 99.7492 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 169.4915 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 15.4138 -DE/DX = 0.0 ! ! D6 D(12,1,2,16) -80.671 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 10.228 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.8956 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -169.3611 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 7.5153 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -152.581 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 108.6046 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 152.5816 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) 0.0008 -DE/DX = 0.0 ! ! D16 D(7,2,3,20) -98.8136 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) -108.6047 -DE/DX = 0.0 ! ! D18 D(16,2,3,8) 98.8145 -DE/DX = 0.0 ! ! D19 D(16,2,3,20) 0.0001 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -163.3337 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 72.3017 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) -56.6794 -DE/DX = 0.0 ! ! D23 D(3,2,16,13) -39.0388 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -163.4034 -DE/DX = 0.0 ! ! D25 D(3,2,16,18) 67.6155 -DE/DX = 0.0 ! ! D26 D(7,2,16,13) 81.9663 -DE/DX = 0.0 ! ! D27 D(7,2,16,17) -42.3983 -DE/DX = 0.0 ! ! D28 D(7,2,16,18) -171.3794 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 10.0886 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -169.4913 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 164.1654 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) -15.4145 -DE/DX = 0.0 ! ! D33 D(20,3,4,5) -99.7491 -DE/DX = 0.0 ! ! D34 D(20,3,4,11) 80.671 -DE/DX = 0.0 ! ! D35 D(2,3,20,13) 39.0387 -DE/DX = 0.0 ! ! D36 D(2,3,20,21) 163.4033 -DE/DX = 0.0 ! ! D37 D(2,3,20,22) -67.6155 -DE/DX = 0.0 ! ! D38 D(4,3,20,13) 163.3335 -DE/DX = 0.0 ! ! D39 D(4,3,20,21) -72.3019 -DE/DX = 0.0 ! ! D40 D(4,3,20,22) 56.6794 -DE/DX = 0.0 ! ! D41 D(8,3,20,13) -81.9665 -DE/DX = 0.0 ! ! D42 D(8,3,20,21) 42.3982 -DE/DX = 0.0 ! ! D43 D(8,3,20,22) 171.3794 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -10.2282 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 172.8954 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) 169.361 -DE/DX = 0.0 ! ! D47 D(11,4,5,9) -7.5154 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -176.6696 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 176.6697 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) -174.2783 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -70.5597 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 83.7269 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) -52.7708 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 50.9479 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -154.7655 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) 72.678 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 176.3966 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) -29.3167 -DE/DX = 0.0 ! ! D61 D(14,13,20,3) 174.2785 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 70.559 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -83.7268 -DE/DX = 0.0 ! ! D64 D(15,13,20,3) 52.771 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -50.9486 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 154.7657 -DE/DX = 0.0 ! ! D67 D(16,13,20,3) -72.6779 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -176.3974 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) 29.3169 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) 99.5203 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) -73.0761 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) -167.8773 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) 19.5262 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -13.713 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 173.6906 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0003 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 172.5668 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -172.5665 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(3,20,22,18) 73.0754 -DE/DX = 0.0 ! ! D81 D(3,20,22,23) -99.5207 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) -19.5268 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) 167.8772 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -173.6902 -DE/DX = 0.0 ! ! 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-- COLIN FLETCHER Job cpu time: 0 days 0 hours 48 minutes 11.9 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 18 17:10:38 2016.