Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_ TS1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine gfprint pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02123 0.71791 -0.69516 H 2.5989 1.25433 -1.44106 C 1.11137 1.3601 0.11408 H 0.93957 2.43325 0.02645 C 2.02646 -0.7046 -0.70056 H 2.60746 -1.23076 -1.45135 C 1.12362 -1.3602 0.10501 H 0.9567 -2.43303 0.00685 C 0.6914 0.76356 1.43277 C 0.69544 -0.77684 1.42648 C -0.63456 0.69746 -0.99591 C -0.63433 -0.68792 -1.00451 H 1.3949 1.13327 2.20846 H -0.30614 1.14978 1.7239 H -0.30143 -1.17051 1.7101 H 1.39746 -1.14923 2.20224 H -0.33161 1.43963 -1.70843 H -0.32324 -1.42309 -1.72014 O -1.69797 1.16391 -0.19088 O -1.69472 -1.16596 -0.2038 C -2.37279 -0.0048 0.34791 H -2.25004 -0.01094 1.43838 H -3.40805 -0.00427 -0.01852 Add virtual bond connecting atoms C11 and C3 Dist= 4.11D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.13D+00. Add virtual bond connecting atoms H17 and C3 Dist= 4.40D+00. Add virtual bond connecting atoms H18 and C7 Dist= 4.40D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3766 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4225 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.507 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1724 calculate D2E/DX2 analytically ! ! R7 R(3,17) 2.3259 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.5066 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.1848 calculate D2E/DX2 analytically ! ! R13 R(7,18) 2.3299 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.5404 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.1087 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.1106 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3854 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.0725 calculate D2E/DX2 analytically ! ! R21 R(11,19) 1.413 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0721 calculate D2E/DX2 analytically ! ! R23 R(12,20) 1.4121 calculate D2E/DX2 analytically ! ! R24 R(14,22) 2.282 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4534 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0974 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6849 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.3205 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.1089 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.0669 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 120.9238 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 95.0794 calculate D2E/DX2 analytically ! ! A7 A(1,3,17) 88.0161 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 114.5824 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 97.6151 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 78.7918 calculate D2E/DX2 analytically ! ! A11 A(9,3,11) 95.8766 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 121.7542 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 119.298 calculate D2E/DX2 analytically ! ! A14 A(1,5,7) 118.1479 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 121.6779 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 121.102 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 121.0252 calculate D2E/DX2 analytically ! ! A18 A(5,7,12) 94.8194 calculate D2E/DX2 analytically ! ! A19 A(5,7,18) 87.8059 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 114.6135 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 97.6946 calculate D2E/DX2 analytically ! ! A22 A(8,7,18) 78.9202 calculate D2E/DX2 analytically ! ! A23 A(10,7,12) 95.6013 calculate D2E/DX2 analytically ! ! A24 A(10,7,18) 121.4024 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 113.0494 calculate D2E/DX2 analytically ! ! A26 A(3,9,13) 107.6308 calculate D2E/DX2 analytically ! ! A27 A(3,9,14) 110.0377 calculate D2E/DX2 analytically ! ! A28 A(10,9,13) 109.5176 calculate D2E/DX2 analytically ! ! A29 A(10,9,14) 110.5979 calculate D2E/DX2 analytically ! ! A30 A(13,9,14) 105.7002 calculate D2E/DX2 analytically ! ! A31 A(7,10,9) 113.049 calculate D2E/DX2 analytically ! ! A32 A(7,10,15) 110.0252 calculate D2E/DX2 analytically ! ! A33 A(7,10,16) 107.6505 calculate D2E/DX2 analytically ! ! A34 A(9,10,15) 110.5896 calculate D2E/DX2 analytically ! ! A35 A(9,10,16) 109.519 calculate D2E/DX2 analytically ! ! A36 A(15,10,16) 105.7013 calculate D2E/DX2 analytically ! ! A37 A(3,11,12) 107.9419 calculate D2E/DX2 analytically ! ! A38 A(3,11,19) 102.3014 calculate D2E/DX2 analytically ! ! A39 A(12,11,17) 133.4566 calculate D2E/DX2 analytically ! ! A40 A(12,11,19) 109.4981 calculate D2E/DX2 analytically ! ! A41 A(17,11,19) 111.2635 calculate D2E/DX2 analytically ! ! A42 A(7,12,11) 107.7393 calculate D2E/DX2 analytically ! ! A43 A(7,12,20) 102.2445 calculate D2E/DX2 analytically ! ! A44 A(11,12,18) 133.6239 calculate D2E/DX2 analytically ! ! A45 A(11,12,20) 109.5651 calculate D2E/DX2 analytically ! ! A46 A(18,12,20) 111.3607 calculate D2E/DX2 analytically ! ! A47 A(9,14,22) 123.8101 calculate D2E/DX2 analytically ! ! A48 A(11,19,21) 107.1729 calculate D2E/DX2 analytically ! ! A49 A(12,20,21) 107.164 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 106.5672 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 108.7238 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 108.2816 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 108.6956 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 108.2714 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 115.9138 calculate D2E/DX2 analytically ! ! A56 A(14,22,21) 102.5192 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.2652 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -157.7124 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 102.3212 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,17) 75.9103 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) -168.8842 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,9) 33.1381 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,11) -66.8283 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,17) -93.2391 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) -0.0592 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) -169.528 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,6) 169.3539 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,7) -0.1149 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,10) -31.6695 calculate D2E/DX2 analytically ! ! D14 D(1,3,9,13) 89.4084 calculate D2E/DX2 analytically ! ! D15 D(1,3,9,14) -155.8739 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,10) 169.0135 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,13) -69.9086 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,14) 44.8091 calculate D2E/DX2 analytically ! ! D19 D(11,3,9,10) 67.8517 calculate D2E/DX2 analytically ! ! D20 D(11,3,9,13) -171.0704 calculate D2E/DX2 analytically ! ! D21 D(11,3,9,14) -56.3528 calculate D2E/DX2 analytically ! ! D22 D(17,3,9,10) 77.1935 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,13) -161.7285 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,14) -47.0109 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,12) 58.3309 calculate D2E/DX2 analytically ! ! D26 D(1,3,11,19) 173.7788 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,12) -179.3546 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,19) -63.9067 calculate D2E/DX2 analytically ! ! D29 D(9,3,11,12) -63.5259 calculate D2E/DX2 analytically ! ! D30 D(9,3,11,19) 51.922 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,8) 168.6334 calculate D2E/DX2 analytically ! ! D32 D(1,5,7,10) -32.8577 calculate D2E/DX2 analytically ! ! D33 D(1,5,7,12) 66.6404 calculate D2E/DX2 analytically ! ! D34 D(1,5,7,18) 92.9759 calculate D2E/DX2 analytically ! ! D35 D(6,5,7,8) -0.5716 calculate D2E/DX2 analytically ! ! D36 D(6,5,7,10) 157.9374 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,12) -102.5645 calculate D2E/DX2 analytically ! ! D38 D(6,5,7,18) -76.2291 calculate D2E/DX2 analytically ! ! D39 D(5,7,10,9) 31.2575 calculate D2E/DX2 analytically ! ! D40 D(5,7,10,15) 155.4413 calculate D2E/DX2 analytically ! ! D41 D(5,7,10,16) -89.8355 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,9) -168.9269 calculate D2E/DX2 analytically ! ! D43 D(8,7,10,15) -44.7432 calculate D2E/DX2 analytically ! ! D44 D(8,7,10,16) 69.9801 calculate D2E/DX2 analytically ! ! D45 D(12,7,10,9) -67.8042 calculate D2E/DX2 analytically ! ! D46 D(12,7,10,15) 56.3796 calculate D2E/DX2 analytically ! ! D47 D(12,7,10,16) 171.1028 calculate D2E/DX2 analytically ! ! D48 D(18,7,10,9) -77.0927 calculate D2E/DX2 analytically ! ! D49 D(18,7,10,15) 47.0911 calculate D2E/DX2 analytically ! ! D50 D(18,7,10,16) 161.8143 calculate D2E/DX2 analytically ! ! D51 D(5,7,12,11) -58.3342 calculate D2E/DX2 analytically ! ! D52 D(5,7,12,20) -173.7512 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,11) 179.3559 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,20) 63.9389 calculate D2E/DX2 analytically ! ! D55 D(10,7,12,11) 63.5358 calculate D2E/DX2 analytically ! ! D56 D(10,7,12,20) -51.8812 calculate D2E/DX2 analytically ! ! D57 D(3,9,10,7) 0.2273 calculate D2E/DX2 analytically ! ! D58 D(3,9,10,15) -123.6472 calculate D2E/DX2 analytically ! ! D59 D(3,9,10,16) 120.2563 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,7) -119.7759 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,15) 116.3496 calculate D2E/DX2 analytically ! ! D62 D(13,9,10,16) 0.2531 calculate D2E/DX2 analytically ! ! D63 D(14,9,10,7) 124.1248 calculate D2E/DX2 analytically ! ! D64 D(14,9,10,15) 0.2503 calculate D2E/DX2 analytically ! ! D65 D(14,9,10,16) -115.8462 calculate D2E/DX2 analytically ! ! D66 D(3,9,14,22) 100.2259 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,22) -25.3855 calculate D2E/DX2 analytically ! ! D68 D(13,9,14,22) -143.8353 calculate D2E/DX2 analytically ! ! D69 D(3,11,12,7) 0.0083 calculate D2E/DX2 analytically ! ! D70 D(3,11,12,18) -98.7269 calculate D2E/DX2 analytically ! ! D71 D(3,11,12,20) 110.496 calculate D2E/DX2 analytically ! ! D72 D(17,11,12,7) 99.4459 calculate D2E/DX2 analytically ! ! D73 D(17,11,12,18) 0.7107 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,20) -150.0664 calculate D2E/DX2 analytically ! ! D75 D(19,11,12,7) -110.6149 calculate D2E/DX2 analytically ! ! D76 D(19,11,12,18) 150.65 calculate D2E/DX2 analytically ! ! D77 D(19,11,12,20) -0.1271 calculate D2E/DX2 analytically ! ! D78 D(3,11,19,21) -113.0971 calculate D2E/DX2 analytically ! ! D79 D(12,11,19,21) 1.2136 calculate D2E/DX2 analytically ! ! D80 D(17,11,19,21) 158.2481 calculate D2E/DX2 analytically ! ! D81 D(7,12,20,21) 113.0682 calculate D2E/DX2 analytically ! ! D82 D(11,12,20,21) -1.0118 calculate D2E/DX2 analytically ! ! D83 D(18,12,20,21) -158.7107 calculate D2E/DX2 analytically ! ! D84 D(9,14,22,21) -69.8836 calculate D2E/DX2 analytically ! ! D85 D(11,19,21,20) -1.7916 calculate D2E/DX2 analytically ! ! D86 D(11,19,21,22) 115.2054 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,23) -118.072 calculate D2E/DX2 analytically ! ! D88 D(12,20,21,19) 1.717 calculate D2E/DX2 analytically ! ! D89 D(12,20,21,22) -115.2988 calculate D2E/DX2 analytically ! ! D90 D(12,20,21,23) 118.0041 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,14) -26.4371 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,14) 89.1919 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,14) -148.6404 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 2.021228 0.717912 -0.695158 2 1 0 2.598897 1.254330 -1.441062 3 6 0 1.111369 1.360097 0.114076 4 1 0 0.939565 2.433254 0.026453 5 6 0 2.026461 -0.704600 -0.700560 6 1 0 2.607457 -1.230757 -1.451345 7 6 0 1.123620 -1.360202 0.105006 8 1 0 0.956699 -2.433030 0.006851 9 6 0 0.691403 0.763559 1.432767 10 6 0 0.695440 -0.776842 1.426475 11 6 0 -0.634562 0.697461 -0.995907 12 6 0 -0.634328 -0.687915 -1.004511 13 1 0 1.394901 1.133265 2.208460 14 1 0 -0.306138 1.149775 1.723897 15 1 0 -0.301433 -1.170508 1.710097 16 1 0 1.397459 -1.149232 2.202244 17 1 0 -0.331614 1.439627 -1.708426 18 1 0 -0.323244 -1.423089 -1.720137 19 8 0 -1.697967 1.163905 -0.190878 20 8 0 -1.694718 -1.165964 -0.203804 21 6 0 -2.372794 -0.004795 0.347908 22 1 0 -2.250043 -0.010944 1.438375 23 1 0 -3.408050 -0.004273 -0.018522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085273 0.000000 3 C 1.376628 2.154618 0.000000 4 H 2.152467 2.509351 1.090349 0.000000 5 C 1.422532 2.171044 2.400833 3.399414 0.000000 6 H 2.170897 2.485123 3.376588 4.288441 1.085392 7 C 2.400942 3.376766 2.720342 3.798731 1.376180 8 H 3.399187 4.288344 3.797793 4.866354 2.152276 9 C 2.509698 3.484004 1.507042 2.197086 2.913581 10 C 2.914332 3.996446 2.542026 3.510609 2.510202 11 C 2.672843 3.311121 2.172423 2.556574 3.022259 12 C 3.020600 3.796925 2.914283 3.644410 2.678145 13 H 2.999300 3.844902 2.125626 2.580399 3.498430 14 H 3.384518 4.297339 2.155246 2.465849 3.841577 15 H 3.840070 4.921540 3.308664 4.166753 3.383405 16 H 3.502892 4.527057 3.277045 4.216389 3.003267 17 H 2.661475 2.948510 2.325949 2.369176 3.342756 18 H 3.336318 3.973080 3.628853 4.417765 2.660240 19 O 3.779632 4.475955 2.832641 2.935141 4.197910 20 O 4.195077 5.081708 3.788952 4.466188 3.782433 21 C 4.573590 5.431714 3.749267 4.125426 4.576293 22 H 4.829798 5.779645 3.864274 4.259252 4.831634 23 H 5.518736 6.300088 4.722736 4.984508 5.521734 6 7 8 9 10 6 H 0.000000 7 C 2.154242 0.000000 8 H 2.509342 1.090164 0.000000 9 C 3.995830 2.541677 3.510242 0.000000 10 C 3.484781 1.506628 2.196940 1.540419 0.000000 11 C 3.799491 2.921847 3.652069 2.767853 3.132157 12 C 3.317154 2.184806 2.568978 3.131240 2.772343 13 H 4.522506 3.273452 4.213972 1.110537 2.179279 14 H 4.923224 3.311344 4.168872 1.108606 2.191682 15 H 4.296509 2.154780 2.465341 2.191632 1.108679 16 H 3.849604 2.125536 2.581115 2.179307 1.110551 17 H 3.979344 3.639407 4.427121 3.372051 3.974315 18 H 2.949279 2.329918 2.375021 3.968846 3.369944 19 O 5.085259 3.797370 4.474851 2.916434 3.480047 20 O 4.479873 2.841852 2.946157 3.477786 2.919260 21 C 5.435365 3.757797 4.134993 3.340148 3.342667 22 H 5.782191 3.870397 4.266023 3.041709 3.043454 23 H 6.304250 4.731790 4.995051 4.416030 4.418542 11 12 13 14 15 11 C 0.000000 12 C 1.385403 0.000000 13 H 3.817933 4.213983 0.000000 14 H 2.776650 3.305907 1.768787 0.000000 15 H 3.304957 2.777195 2.904012 2.320329 0.000000 16 H 4.215158 3.824166 2.282507 2.901119 1.768868 17 H 1.072507 2.261320 4.291469 3.444634 4.301164 18 H 2.262335 1.072089 4.992078 4.298987 3.439590 19 O 1.412966 2.285293 3.914536 2.367224 3.318659 20 O 2.285544 1.412122 4.544361 3.317655 2.367336 21 C 2.306611 2.306069 4.353431 2.738146 2.739522 22 H 3.006218 3.006080 3.897161 2.282007 2.283747 23 H 3.023235 3.022098 5.414959 3.740282 3.741563 16 17 18 19 20 16 H 0.000000 17 H 4.998522 0.000000 18 H 4.291956 2.862752 0.000000 19 O 4.545250 2.060557 3.304699 0.000000 20 O 3.918023 3.303187 2.060660 2.329907 0.000000 21 C 4.354665 3.237481 3.238676 1.453114 1.453440 22 H 3.896597 3.960667 3.960165 2.083152 2.083077 23 H 5.416239 3.795403 3.797968 2.078156 2.078307 21 22 23 21 C 0.000000 22 H 1.097371 0.000000 23 H 1.098192 1.861068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021228 0.717912 -0.695158 2 1 0 2.598897 1.254330 -1.441062 3 6 0 1.111369 1.360097 0.114076 4 1 0 0.939565 2.433254 0.026453 5 6 0 2.026461 -0.704600 -0.700560 6 1 0 2.607457 -1.230757 -1.451345 7 6 0 1.123620 -1.360202 0.105006 8 1 0 0.956699 -2.433030 0.006851 9 6 0 0.691403 0.763559 1.432767 10 6 0 0.695440 -0.776842 1.426475 11 6 0 -0.634562 0.697461 -0.995907 12 6 0 -0.634328 -0.687915 -1.004511 13 1 0 1.394901 1.133265 2.208460 14 1 0 -0.306138 1.149775 1.723897 15 1 0 -0.301433 -1.170508 1.710097 16 1 0 1.397459 -1.149232 2.202244 17 1 0 -0.331614 1.439627 -1.708426 18 1 0 -0.323244 -1.423089 -1.720137 19 8 0 -1.697967 1.163905 -0.190878 20 8 0 -1.694718 -1.165964 -0.203804 21 6 0 -2.372794 -0.004795 0.347908 22 1 0 -2.250043 -0.010944 1.438375 23 1 0 -3.408050 -0.004273 -0.018522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013926 1.0955605 1.0190127 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819567437805 1.356657104529 -1.313658354312 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 3.819567437805 1.356657104529 -1.313658354312 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 3.819567437805 1.356657104529 -1.313658354312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819567437805 1.356657104529 -1.313658354312 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.911203657903 2.370340201513 -2.723212635736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 4.911203657903 2.370340201513 -2.723212635736 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.100183125791 2.570210906009 0.215572283108 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 8 SP 3 bf 19 - 22 2.100183125791 2.570210906009 0.215572283108 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 9 SP 1 bf 23 - 26 2.100183125791 2.570210906009 0.215572283108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.100183125791 2.570210906009 0.215572283108 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 1.775520646546 4.598183738287 0.049988810166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 1.775520646546 4.598183738287 0.049988810166 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.829456335834 -1.331500996357 -1.323866654882 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 14 SP 3 bf 36 - 39 3.829456335834 -1.331500996357 -1.323866654882 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 15 SP 1 bf 40 - 43 3.829456335834 -1.331500996357 -1.323866654882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.829456335834 -1.331500996357 -1.323866654882 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.927379645776 -2.325793645115 -2.742644689560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.927379645776 -2.325793645115 -2.742644689560 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.123334086400 -2.570409203888 0.198432467083 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 C7 Shell 20 SP 3 bf 53 - 56 2.123334086400 -2.570409203888 0.198432467083 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 C7 Shell 21 SP 1 bf 57 - 60 2.123334086400 -2.570409203888 0.198432467083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.123334086400 -2.570409203888 0.198432467083 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.807899081292 -4.597760307024 0.012946398509 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.807899081292 -4.597760307024 0.012946398509 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.306562384386 1.442917469611 2.707537127009 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 C9 Shell 26 SP 3 bf 70 - 73 1.306562384386 1.442917469611 2.707537127009 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 C9 Shell 27 SP 1 bf 74 - 77 1.306562384386 1.442917469611 2.707537127009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.306562384386 1.442917469611 2.707537127009 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.314191166743 -1.468018555322 2.695646970181 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 C10 Shell 30 SP 3 bf 85 - 88 1.314191166743 -1.468018555322 2.695646970181 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 C10 Shell 31 SP 1 bf 89 - 92 1.314191166743 -1.468018555322 2.695646970181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.314191166743 -1.468018555322 2.695646970181 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.199148329210 1.318010387869 -1.881991599051 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 C11 Shell 34 SP 3 bf 100 - 103 -1.199148329210 1.318010387869 -1.881991599051 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 C11 Shell 35 SP 1 bf 104 - 107 -1.199148329210 1.318010387869 -1.881991599051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.199148329210 1.318010387869 -1.881991599051 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.198706171105 -1.299970843210 -1.898250802698 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 C12 Shell 38 SP 3 bf 115 - 118 -1.198706171105 -1.299970843210 -1.898250802698 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 C12 Shell 39 SP 1 bf 119 - 122 -1.198706171105 -1.299970843210 -1.898250802698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.198706171105 -1.299970843210 -1.898250802698 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 2.635980949509 2.141560540096 4.173384460205 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 2.635980949509 2.141560540096 4.173384460205 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -0.578516901398 2.172759964976 3.257693096076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -0.578516901398 2.172759964976 3.257693096076 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.569625803270 -2.211939455943 3.231614875442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.569625803270 -2.211939455943 3.231614875442 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 2.640814806661 -2.171733689107 4.161637922563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 2.640814806661 -2.171733689107 4.161637922563 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.626659556448 2.720500864740 -3.228457373528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.626659556448 2.720500864740 -3.228457373528 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.610842626848 -2.689248371718 -3.250587956271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.610842626848 -2.689248371718 -3.250587956271 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.208692534820 2.199461833220 -0.360707260020 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 O19 Shell 54 SP 3 bf 142 - 145 -3.208692534820 2.199461833220 -0.360707260020 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 O19 Shell 55 SP 1 bf 146 - 149 -3.208692534820 2.199461833220 -0.360707260020 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.208692534820 2.199461833220 -0.360707260020 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.202552878203 -2.203352502368 -0.385133860014 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 O20 Shell 58 SP 3 bf 157 - 160 -3.202552878203 -2.203352502368 -0.385133860014 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 O20 Shell 59 SP 1 bf 161 - 164 -3.202552878203 -2.203352502368 -0.385133860014 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.202552878203 -2.203352502368 -0.385133860014 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.483930783794 -0.009061079865 0.657450724213 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 C21 Shell 62 SP 3 bf 172 - 175 -4.483930783794 -0.009061079865 0.657450724213 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 C21 Shell 63 SP 1 bf 176 - 179 -4.483930783794 -0.009061079865 0.657450724213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.483930783794 -0.009061079865 0.657450724213 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.251965011424 -0.020681009206 2.718134711162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.251965011424 -0.020681009206 2.718134711162 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.440281101207 -0.008074614569 -0.035001622661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.440281101207 -0.008074614569 -0.035001622661 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.3442735986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.09D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.476699054 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-02 4.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-07 6.24D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-10 2.09D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-13 5.37D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17105 -19.17075 -10.29373 -10.23866 -10.23806 Alpha occ. eigenvalues -- -10.18703 -10.18681 -10.18048 -10.18029 -10.16672 Alpha occ. eigenvalues -- -10.16621 -1.08848 -0.99934 -0.83512 -0.76135 Alpha occ. eigenvalues -- -0.73421 -0.73375 -0.64242 -0.61261 -0.60120 Alpha occ. eigenvalues -- -0.58644 -0.52859 -0.51178 -0.49418 -0.47040 Alpha occ. eigenvalues -- -0.44297 -0.44273 -0.43549 -0.40855 -0.40203 Alpha occ. eigenvalues -- -0.38863 -0.38383 -0.37207 -0.35630 -0.34755 Alpha occ. eigenvalues -- -0.32502 -0.31708 -0.31381 -0.28054 -0.20114 Alpha occ. eigenvalues -- -0.18249 Alpha virt. eigenvalues -- -0.00243 0.01984 0.08025 0.10663 0.11327 Alpha virt. eigenvalues -- 0.12132 0.12479 0.13167 0.14189 0.14671 Alpha virt. eigenvalues -- 0.16404 0.16761 0.17537 0.19214 0.19264 Alpha virt. eigenvalues -- 0.20309 0.22811 0.23580 0.24515 0.25250 Alpha virt. eigenvalues -- 0.30513 0.32181 0.33053 0.36503 0.43874 Alpha virt. eigenvalues -- 0.46930 0.48444 0.49158 0.51235 0.52653 Alpha virt. eigenvalues -- 0.54271 0.54506 0.55302 0.55980 0.57692 Alpha virt. eigenvalues -- 0.60455 0.61875 0.64565 0.64870 0.67622 Alpha virt. eigenvalues -- 0.69230 0.71199 0.72071 0.74993 0.76758 Alpha virt. eigenvalues -- 0.77726 0.80096 0.80667 0.81590 0.83433 Alpha virt. eigenvalues -- 0.84966 0.85448 0.85804 0.88194 0.88379 Alpha virt. eigenvalues -- 0.89065 0.89364 0.89745 0.91290 0.92651 Alpha virt. eigenvalues -- 0.94366 0.95360 1.00138 1.02236 1.02693 Alpha virt. eigenvalues -- 1.03970 1.09376 1.10036 1.13122 1.18233 Alpha virt. eigenvalues -- 1.18349 1.22306 1.23925 1.27882 1.29829 Alpha virt. eigenvalues -- 1.37966 1.38369 1.42458 1.42795 1.44722 Alpha virt. eigenvalues -- 1.48224 1.49104 1.52119 1.53080 1.60974 Alpha virt. eigenvalues -- 1.65095 1.67105 1.70836 1.73454 1.77884 Alpha virt. eigenvalues -- 1.78034 1.79182 1.86361 1.86416 1.90476 Alpha virt. eigenvalues -- 1.91137 1.92987 1.96957 1.98426 1.98790 Alpha virt. eigenvalues -- 2.00705 2.03123 2.03746 2.04551 2.10736 Alpha virt. eigenvalues -- 2.13091 2.15342 2.16923 2.21118 2.24028 Alpha virt. eigenvalues -- 2.25501 2.26863 2.30390 2.31118 2.32725 Alpha virt. eigenvalues -- 2.38163 2.41083 2.41573 2.44285 2.46391 Alpha virt. eigenvalues -- 2.47835 2.52798 2.54717 2.59913 2.64284 Alpha virt. eigenvalues -- 2.66968 2.69150 2.70206 2.70586 2.73480 Alpha virt. eigenvalues -- 2.76012 2.84264 2.85874 2.86642 2.95127 Alpha virt. eigenvalues -- 3.12570 3.15379 4.01766 4.14625 4.15182 Alpha virt. eigenvalues -- 4.24668 4.27583 4.37427 4.41562 4.46528 Alpha virt. eigenvalues -- 4.50469 4.67710 4.92696 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17105 -19.17075 -10.29373 -10.23866 -10.23806 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00003 2 2S -0.00003 0.00012 -0.00008 -0.00018 0.00009 3 2PX 0.00001 0.00001 0.00001 0.00006 -0.00003 4 2PY -0.00001 -0.00001 0.00005 0.00003 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00002 6 3S 0.00047 -0.00138 0.00032 0.00032 0.00134 7 3PX -0.00023 0.00055 -0.00030 0.00003 -0.00069 8 3PY -0.00024 0.00005 -0.00025 0.00015 -0.00036 9 3PZ 0.00019 -0.00034 0.00022 -0.00016 0.00077 10 4XX -0.00001 0.00000 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00008 0.00006 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 14 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00006 16 2 H 1S 0.00002 0.00002 0.00003 0.00002 0.00004 17 2S 0.00009 -0.00009 0.00013 -0.00024 0.00034 18 3 C 1S 0.00001 -0.00002 0.00005 -0.00010 0.00022 19 2S 0.00003 -0.00016 0.00017 -0.00056 0.00101 20 2PX -0.00001 -0.00005 -0.00003 0.00005 0.00001 21 2PY 0.00001 0.00000 -0.00006 0.00009 -0.00012 22 2PZ 0.00001 0.00001 0.00002 -0.00007 0.00015 23 3S -0.00052 0.00139 -0.00113 0.00229 -0.00474 24 3PX 0.00009 0.00023 0.00024 -0.00107 0.00089 25 3PY 0.00025 -0.00063 0.00082 -0.00061 0.00171 26 3PZ -0.00016 -0.00031 -0.00036 -0.00008 0.00008 27 4XX -0.00001 0.00004 0.00005 -0.00004 0.00009 28 4YY 0.00000 -0.00001 0.00004 -0.00022 0.00027 29 4ZZ 0.00001 0.00001 0.00006 -0.00014 0.00020 30 4XY 0.00000 -0.00002 -0.00003 0.00009 -0.00012 31 4XZ 0.00001 -0.00002 0.00004 0.00012 -0.00013 32 4YZ 0.00001 0.00001 0.00002 0.00004 -0.00007 33 4 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00009 34 2S -0.00005 0.00012 -0.00028 -0.00008 -0.00002 35 5 C 1S 0.00002 -0.00001 -0.00002 -0.00009 -0.00005 36 2S 0.00012 -0.00003 -0.00008 -0.00016 -0.00012 37 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 38 2PY 0.00001 0.00001 -0.00005 -0.00003 0.00000 39 2PZ -0.00003 -0.00001 0.00001 0.00002 -0.00002 40 3S -0.00138 0.00046 0.00030 0.00057 -0.00127 41 3PX 0.00054 -0.00023 -0.00030 -0.00010 0.00069 42 3PY -0.00005 0.00023 0.00024 -0.00007 -0.00037 43 3PZ -0.00034 0.00019 0.00022 0.00000 -0.00080 44 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 45 4YY 0.00001 0.00000 -0.00003 -0.00006 -0.00007 46 4ZZ 0.00003 -0.00001 -0.00003 -0.00010 -0.00006 47 4XY -0.00001 0.00000 -0.00001 0.00001 0.00001 48 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 49 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00008 50 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 51 2S -0.00009 0.00009 0.00013 -0.00017 -0.00038 52 7 C 1S -0.00002 0.00000 0.00005 -0.00005 -0.00024 53 2S -0.00016 0.00003 0.00017 -0.00035 -0.00110 54 2PX -0.00005 -0.00001 -0.00003 0.00005 0.00001 55 2PY 0.00000 -0.00001 0.00006 -0.00006 -0.00014 56 2PZ 0.00001 0.00001 0.00002 -0.00004 -0.00016 57 3S 0.00140 -0.00050 -0.00110 0.00125 0.00508 58 3PX 0.00022 0.00009 0.00023 -0.00084 -0.00107 59 3PY 0.00064 -0.00024 -0.00080 0.00023 0.00179 60 3PZ -0.00029 -0.00016 -0.00036 -0.00007 -0.00008 61 4XX 0.00004 -0.00001 0.00005 -0.00002 -0.00010 62 4YY -0.00001 0.00000 0.00004 -0.00016 -0.00031 63 4ZZ 0.00000 0.00001 0.00006 -0.00009 -0.00022 64 4XY 0.00002 0.00000 0.00003 -0.00007 -0.00014 65 4XZ -0.00002 0.00001 0.00004 0.00009 0.00015 66 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00008 67 8 H 1S 0.00002 0.00000 -0.00001 -0.00007 -0.00011 68 2S 0.00013 -0.00005 -0.00028 -0.00009 0.00000 69 9 C 1S -0.00002 0.00001 -0.00004 -0.00013 0.00015 70 2S -0.00008 0.00003 -0.00009 -0.00021 0.00036 71 2PX 0.00003 -0.00004 0.00008 0.00015 -0.00013 72 2PY 0.00001 0.00000 0.00007 0.00005 0.00003 73 2PZ 0.00001 -0.00006 0.00002 0.00025 -0.00027 74 3S 0.00073 -0.00025 0.00070 -0.00008 -0.00044 75 3PX -0.00010 -0.00007 -0.00008 -0.00083 0.00159 76 3PY -0.00019 0.00035 -0.00003 -0.00031 0.00098 77 3PZ -0.00035 0.00054 -0.00055 -0.00037 0.00050 78 4XX -0.00003 0.00004 -0.00006 -0.00009 0.00011 79 4YY -0.00001 0.00002 -0.00004 -0.00013 0.00011 80 4ZZ -0.00002 0.00000 -0.00001 -0.00013 0.00016 81 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 82 4XZ -0.00001 0.00003 -0.00003 0.00002 0.00000 83 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00005 84 10 C 1S 0.00001 -0.00002 -0.00003 -0.00010 -0.00017 85 2S 0.00003 -0.00008 -0.00008 -0.00013 -0.00039 86 2PX -0.00004 0.00003 0.00008 0.00012 0.00015 87 2PY 0.00001 -0.00001 -0.00007 -0.00006 0.00002 88 2PZ -0.00006 0.00001 0.00002 0.00019 0.00031 89 3S -0.00026 0.00072 0.00066 -0.00014 0.00042 90 3PX -0.00007 -0.00010 -0.00007 -0.00049 -0.00173 91 3PY -0.00036 0.00018 0.00003 0.00011 0.00102 92 3PZ 0.00055 -0.00034 -0.00053 -0.00028 -0.00056 93 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00013 94 4YY 0.00001 -0.00001 -0.00004 -0.00010 -0.00013 95 4ZZ 0.00000 -0.00002 -0.00001 -0.00009 -0.00018 96 4XY 0.00000 -0.00001 0.00003 0.00002 -0.00006 97 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00001 98 4YZ 0.00000 -0.00001 0.00002 0.00005 -0.00004 99 11 C 1S 0.00000 0.00001 -0.00013 0.76890 -0.62858 100 2S 0.00008 0.00026 -0.00041 0.03816 -0.03232 101 2PX 0.00004 -0.00025 -0.00001 -0.00034 0.00024 102 2PY 0.00002 0.00015 0.00013 0.00018 0.00020 103 2PZ -0.00002 0.00019 0.00001 0.00069 -0.00067 104 3S 0.00011 -0.00214 0.00092 -0.01003 0.02124 105 3PX -0.00039 0.00096 -0.00066 -0.00005 -0.00063 106 3PY 0.00001 -0.00075 -0.00052 -0.00004 -0.00597 107 3PZ 0.00037 -0.00084 0.00073 -0.00158 0.00418 108 4XX -0.00003 0.00014 0.00006 -0.00696 0.00542 109 4YY -0.00010 0.00010 -0.00003 -0.00692 0.00507 110 4ZZ -0.00003 0.00007 -0.00004 -0.00692 0.00534 111 4XY -0.00002 -0.00009 0.00004 -0.00006 -0.00008 112 4XZ 0.00002 -0.00009 -0.00016 -0.00017 0.00011 113 4YZ 0.00003 0.00008 0.00000 -0.00011 0.00001 114 12 C 1S 0.00001 0.00000 -0.00013 0.62815 0.76925 115 2S 0.00026 0.00008 -0.00041 0.03094 0.03927 116 2PX -0.00025 0.00004 -0.00001 -0.00029 -0.00030 117 2PY -0.00015 -0.00002 -0.00013 -0.00022 0.00015 118 2PZ 0.00019 -0.00002 0.00001 0.00054 0.00080 119 3S -0.00213 0.00009 0.00093 -0.00548 -0.02273 120 3PX 0.00096 -0.00038 -0.00068 -0.00017 0.00062 121 3PY 0.00077 0.00000 0.00053 0.00125 -0.00581 122 3PZ -0.00084 0.00036 0.00074 -0.00067 -0.00447 123 4XX 0.00014 -0.00003 0.00006 -0.00575 -0.00670 124 4YY 0.00010 -0.00010 -0.00003 -0.00578 -0.00635 125 4ZZ 0.00007 -0.00003 -0.00005 -0.00572 -0.00662 126 4XY 0.00009 0.00002 -0.00004 0.00008 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0.01306 0.00166 0.00115 -0.00451 147 3PX -0.00010 0.00040 -0.00058 0.00059 -0.00083 148 3PY -0.00008 -0.00036 0.00012 0.00046 0.00062 149 3PZ 0.00001 -0.00014 0.00043 -0.00017 0.00017 150 4XX 0.00008 -0.00821 -0.00017 -0.00023 0.00035 151 4YY 0.00002 -0.00830 -0.00050 -0.00011 0.00042 152 4ZZ 0.00008 -0.00821 -0.00006 -0.00019 0.00040 153 4XY 0.00001 -0.00002 -0.00019 0.00007 -0.00012 154 4XZ 0.00002 0.00004 0.00017 0.00032 -0.00031 155 4YZ 0.00000 0.00001 0.00016 -0.00009 0.00011 156 20 O 1S 0.99270 0.00598 -0.00008 -0.00003 -0.00016 157 2S 0.02571 0.00022 -0.00007 0.00003 -0.00048 158 2PX 0.00019 0.00000 0.00008 -0.00008 -0.00005 159 2PY 0.00086 -0.00001 0.00000 0.00004 -0.00003 160 2PZ -0.00015 0.00002 -0.00005 0.00005 0.00003 161 3S 0.01306 -0.00010 0.00165 0.00020 0.00462 162 3PX 0.00040 -0.00010 -0.00058 0.00040 0.00092 163 3PY 0.00036 0.00008 -0.00012 -0.00058 0.00051 164 3PZ -0.00014 0.00001 0.00043 -0.00013 -0.00018 165 4XX -0.00821 -0.00002 -0.00017 -0.00015 -0.00038 166 4YY 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1.99235 115 2S 0.70492 116 2PX 0.59273 117 2PY 0.75654 118 2PZ 0.65286 119 3S 0.49671 120 3PX 0.23708 121 3PY 0.16499 122 3PZ 0.28580 123 4XX -0.00732 124 4YY 0.00914 125 4ZZ -0.00522 126 4XY 0.01148 127 4XZ 0.01077 128 4YZ 0.01457 129 13 H 1S 0.52579 130 2S 0.33009 131 14 H 1S 0.52735 132 2S 0.32661 133 15 H 1S 0.52732 134 2S 0.32659 135 16 H 1S 0.52576 136 2S 0.33011 137 17 H 1S 0.53152 138 2S 0.29593 139 18 H 1S 0.53144 140 2S 0.29589 141 19 O 1S 1.99238 142 2S 0.89928 143 2PX 0.93138 144 2PY 0.94848 145 2PZ 1.01665 146 3S 1.02435 147 3PX 0.52025 148 3PY 0.56516 149 3PZ 0.58599 150 4XX 0.00083 151 4YY -0.00154 152 4ZZ -0.00669 153 4XY 0.00759 154 4XZ 0.00387 155 4YZ 0.00622 156 20 O 1S 1.99238 157 2S 0.89937 158 2PX 0.93145 159 2PY 0.94978 160 2PZ 1.01526 161 3S 1.02415 162 3PX 0.52015 163 3PY 0.56612 164 3PZ 0.58468 165 4XX 0.00083 166 4YY -0.00167 167 4ZZ -0.00659 168 4XY 0.00765 169 4XZ 0.00383 170 4YZ 0.00630 171 21 C 1S 1.99200 172 2S 0.71308 173 2PX 0.70574 174 2PY 0.51732 175 2PZ 0.73535 176 3S 0.47464 177 3PX 0.23395 178 3PY 0.10701 179 3PZ 0.25242 180 4XX 0.01166 181 4YY 0.00109 182 4ZZ 0.01384 183 4XY 0.01827 184 4XZ 0.00800 185 4YZ 0.01583 186 22 H 1S 0.53894 187 2S 0.31078 188 23 H 1S 0.53862 189 2S 0.30639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927120 0.368864 0.535975 -0.042458 0.528573 -0.050611 2 H 0.368864 0.622900 -0.054134 -0.007626 -0.050469 -0.007297 3 C 0.535975 -0.054134 5.027712 0.363283 -0.043120 0.006252 4 H -0.042458 -0.007626 0.363283 0.610640 0.007057 -0.000140 5 C 0.528573 -0.050469 -0.043120 0.007057 4.923006 0.368776 6 H -0.050611 -0.007297 0.006252 -0.000140 0.368776 0.622988 7 C -0.043558 0.006248 -0.024749 0.000200 0.537866 -0.054096 8 H 0.007050 -0.000141 0.000189 -0.000001 -0.042515 -0.007622 9 C -0.021469 0.005576 0.375511 -0.050822 -0.030844 -0.000164 10 C -0.030840 -0.000160 -0.034526 0.005386 -0.021696 0.005581 11 C -0.035266 0.000836 0.131550 -0.012839 -0.032478 0.000003 12 C -0.033009 -0.000011 -0.011914 0.001848 -0.033641 0.000842 13 H -0.006078 -0.000064 -0.038775 -0.000692 0.001992 0.000005 14 H 0.003684 -0.000191 -0.033476 -0.000761 0.001018 0.000016 15 H 0.001035 0.000016 0.001661 -0.000176 0.003645 -0.000191 16 H 0.001958 0.000006 0.002175 -0.000123 -0.006017 -0.000064 17 H -0.007131 0.000720 -0.028990 -0.001588 0.002290 -0.000005 18 H 0.002361 -0.000006 0.001543 -0.000044 -0.007024 0.000699 19 O 0.001074 -0.000029 -0.017737 0.001264 0.000942 0.000002 20 O 0.000964 0.000002 -0.000557 -0.000022 0.001005 -0.000029 21 C -0.000130 0.000000 0.000109 -0.000084 -0.000129 0.000000 22 H -0.000066 0.000000 0.000770 0.000011 -0.000062 0.000000 23 H 0.000013 0.000000 -0.000112 0.000000 0.000012 0.000000 7 8 9 10 11 12 1 C -0.043558 0.007050 -0.021469 -0.030840 -0.035266 -0.033009 2 H 0.006248 -0.000141 0.005576 -0.000160 0.000836 -0.000011 3 C -0.024749 0.000189 0.375511 -0.034526 0.131550 -0.011914 4 H 0.000200 -0.000001 -0.050822 0.005386 -0.012839 0.001848 5 C 0.537866 -0.042515 -0.030844 -0.021696 -0.032478 -0.033641 6 H -0.054096 -0.007622 -0.000164 0.005581 0.000003 0.000842 7 C 5.025904 0.363332 -0.034648 0.375926 -0.011748 0.130062 8 H 0.363332 0.610613 0.005393 -0.050913 0.001771 -0.012505 9 C -0.034648 0.005393 5.062492 0.338858 -0.008521 -0.018230 10 C 0.375926 -0.050913 0.338858 5.062018 -0.017886 -0.007975 11 C -0.011748 0.001771 -0.008521 -0.017886 4.957004 0.477852 12 C 0.130062 -0.012505 -0.018230 -0.007975 0.477852 4.955420 13 H 0.002118 -0.000125 0.372805 -0.032693 0.002526 0.000382 14 H 0.001707 -0.000174 0.351883 -0.030459 -0.012639 0.001150 15 H -0.033434 -0.000773 -0.030409 0.351753 0.001145 -0.012812 16 H -0.038884 -0.000672 -0.032791 0.372933 0.000379 0.002485 17 H 0.001561 -0.000042 0.001131 0.000317 0.384904 -0.039439 18 H -0.028138 -0.001470 0.000331 0.001040 -0.039538 0.384798 19 O -0.000534 -0.000021 -0.008355 0.000903 0.207285 -0.032611 20 O -0.017495 0.001240 0.000956 -0.008353 -0.032720 0.207926 21 C 0.000115 -0.000079 -0.000292 -0.000328 -0.051878 -0.051750 22 H 0.000751 0.000010 0.000751 0.000777 0.005361 0.005405 23 H -0.000110 0.000000 0.000086 0.000084 0.003173 0.003136 13 14 15 16 17 18 1 C -0.006078 0.003684 0.001035 0.001958 -0.007131 0.002361 2 H -0.000064 -0.000191 0.000016 0.000006 0.000720 -0.000006 3 C -0.038775 -0.033476 0.001661 0.002175 -0.028990 0.001543 4 H -0.000692 -0.000761 -0.000176 -0.000123 -0.001588 -0.000044 5 C 0.001992 0.001018 0.003645 -0.006017 0.002290 -0.007024 6 H 0.000005 0.000016 -0.000191 -0.000064 -0.000005 0.000699 7 C 0.002118 0.001707 -0.033434 -0.038884 0.001561 -0.028138 8 H -0.000125 -0.000174 -0.000773 -0.000672 -0.000042 -0.001470 9 C 0.372805 0.351883 -0.030409 -0.032791 0.001131 0.000331 10 C -0.032693 -0.030459 0.351753 0.372933 0.000317 0.001040 11 C 0.002526 -0.012639 0.001145 0.000379 0.384904 -0.039538 12 C 0.000382 0.001150 -0.012812 0.002485 -0.039439 0.384798 13 H 0.603823 -0.040629 0.004628 -0.013365 -0.000097 0.000006 14 H -0.040629 0.606531 -0.013808 0.004615 0.000709 -0.000068 15 H 0.004628 -0.013808 0.606772 -0.040733 -0.000068 0.000701 16 H -0.013365 0.004615 -0.040733 0.603962 0.000006 -0.000095 17 H -0.000097 0.000709 -0.000068 0.000006 0.544013 -0.000623 18 H 0.000006 -0.000068 0.000701 -0.000095 -0.000623 0.542950 19 O 0.000139 0.016920 0.000090 -0.000036 -0.038081 0.002453 20 O -0.000036 0.000079 0.017021 0.000136 0.002447 -0.037999 21 C -0.000033 -0.000638 -0.000630 -0.000034 0.005681 0.005701 22 H 0.000037 -0.001842 -0.001864 0.000037 -0.000350 -0.000345 23 H -0.000002 0.000338 0.000340 -0.000002 0.000093 0.000087 19 20 21 22 23 1 C 0.001074 0.000964 -0.000130 -0.000066 0.000013 2 H -0.000029 0.000002 0.000000 0.000000 0.000000 3 C -0.017737 -0.000557 0.000109 0.000770 -0.000112 4 H 0.001264 -0.000022 -0.000084 0.000011 0.000000 5 C 0.000942 0.001005 -0.000129 -0.000062 0.000012 6 H 0.000002 -0.000029 0.000000 0.000000 0.000000 7 C -0.000534 -0.017495 0.000115 0.000751 -0.000110 8 H -0.000021 0.001240 -0.000079 0.000010 0.000000 9 C -0.008355 0.000956 -0.000292 0.000751 0.000086 10 C 0.000903 -0.008353 -0.000328 0.000777 0.000084 11 C 0.207285 -0.032720 -0.051878 0.005361 0.003173 12 C -0.032611 0.207926 -0.051750 0.005405 0.003136 13 H 0.000139 -0.000036 -0.000033 0.000037 -0.000002 14 H 0.016920 0.000079 -0.000638 -0.001842 0.000338 15 H 0.000090 0.017021 -0.000630 -0.001864 0.000340 16 H -0.000036 0.000136 -0.000034 0.000037 -0.000002 17 H -0.038081 0.002447 0.005681 -0.000350 0.000093 18 H 0.002453 -0.037999 0.005701 -0.000345 0.000087 19 O 8.239752 -0.040295 0.246352 -0.047126 -0.038136 20 O -0.040295 8.238511 0.246062 -0.047068 -0.038101 21 C 0.246352 0.246062 4.679690 0.357834 0.364666 22 H -0.047126 -0.047068 0.357834 0.638770 -0.062074 23 H -0.038136 -0.038101 0.364666 -0.062074 0.611518 Mulliken charges: 1 1 C -0.108056 2 H 0.114960 3 C -0.158639 4 H 0.127685 5 C -0.108186 6 H 0.115056 7 C -0.158395 8 H 0.127455 9 C -0.279229 10 C -0.279747 11 C 0.081723 12 C 0.082590 13 H 0.144129 14 H 0.146036 15 H 0.146092 16 H 0.144124 17 H 0.172543 18 H 0.172678 19 O -0.494216 20 O -0.493673 21 C 0.199796 22 H 0.150282 23 H 0.154991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006905 3 C -0.030954 5 C 0.006870 7 C -0.030940 9 C 0.010936 10 C 0.010469 11 C 0.254266 12 C 0.255268 19 O -0.494216 20 O -0.493673 21 C 0.505069 APT charges: 1 1 C -0.470515 2 H 0.582200 3 C -0.604979 4 H 0.457543 5 C -0.468880 6 H 0.582491 7 C -0.604317 8 H 0.457723 9 C -0.861568 10 C -0.861844 11 C -0.357812 12 C -0.356503 13 H 0.546513 14 H 0.333836 15 H 0.333204 16 H 0.546873 17 H 0.513790 18 H 0.512948 19 O -0.346676 20 O -0.345599 21 C -0.541670 22 H 0.324886 23 H 0.628355 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.111686 3 C -0.147436 5 C 0.113611 7 C -0.146594 9 C 0.018781 10 C 0.018233 11 C 0.155978 12 C 0.156445 19 O -0.346676 20 O -0.345599 21 C 0.411570 Electronic spatial extent (au): = 1392.8667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3429 Y= -0.0012 Z= -0.1992 Tot= 0.3966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9799 YY= -66.0400 ZZ= -61.7771 XY= 0.0101 XZ= -2.8095 YZ= -0.0284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3809 YY= -1.4410 ZZ= 2.8219 XY= 0.0101 XZ= -2.8095 YZ= -0.0284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.8994 YYY= 0.0836 ZZZ= -2.4862 XYY= 5.0019 XXY= -0.1013 XXZ= 1.3416 XZZ= -3.3852 YZZ= -0.0364 YYZ= -5.1638 XYZ= 0.0657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.4951 YYYY= -455.2883 ZZZZ= -405.4909 XXXY= 0.1863 XXXZ= -19.8824 YYYX= -0.0505 YYYZ= -0.0436 ZZZX= -0.8499 ZZZY= 0.1451 XXYY= -255.4587 XXZZ= -216.4564 YYZZ= -137.7014 XXYZ= -0.1198 YYXZ= -3.6371 ZZXY= -0.0323 N-N= 6.603442735986D+02 E-N=-2.485785260283D+03 KE= 4.958730951874D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171049 29.026904 2 O -19.170752 29.026906 3 O -10.293730 15.889681 4 O -10.238659 15.881449 5 O -10.238056 15.893391 6 O -10.187030 15.887808 7 O -10.186810 15.887052 8 O -10.180483 15.882687 9 O -10.180285 15.889377 10 O -10.166724 15.877059 11 O -10.166213 15.885281 12 O -1.088477 2.282880 13 O -0.999343 2.769005 14 O -0.835117 1.398852 15 O -0.761348 1.689025 16 O -0.734214 1.523388 17 O -0.733754 1.493016 18 O -0.642425 1.910124 19 O -0.612611 1.589468 20 O -0.601204 1.565027 21 O -0.586442 1.392902 22 O -0.528585 1.253889 23 O -0.511783 1.104373 24 O -0.494180 1.035005 25 O -0.470396 1.359536 26 O -0.442973 1.052840 27 O -0.442733 1.587359 28 O -0.435489 1.691910 29 O -0.408547 1.399303 30 O -0.402026 1.220529 31 O -0.388635 1.860273 32 O -0.383832 1.231402 33 O -0.372073 1.413887 34 O -0.356297 1.350375 35 O -0.347545 2.488089 36 O -0.325021 1.452518 37 O -0.317085 1.398366 38 O -0.313811 1.813549 39 O -0.280543 1.477227 40 O -0.201139 1.328606 41 O -0.182493 1.776231 42 V -0.002429 1.480133 43 V 0.019837 1.633576 44 V 0.080249 0.954067 45 V 0.106626 1.049153 46 V 0.113267 1.991113 47 V 0.121323 0.973554 48 V 0.124785 1.494331 49 V 0.131667 1.355374 50 V 0.141889 1.284650 51 V 0.146712 1.239758 52 V 0.164039 1.888948 53 V 0.167610 1.716790 54 V 0.175368 1.306205 55 V 0.192143 1.262364 56 V 0.192636 1.942492 57 V 0.203093 1.243766 58 V 0.228107 1.240365 59 V 0.235802 1.175884 60 V 0.245148 1.430952 61 V 0.252499 1.461499 62 V 0.305130 1.701416 63 V 0.321809 1.481924 64 V 0.330534 1.981502 65 V 0.365029 2.460327 66 V 0.438743 1.995768 67 V 0.469296 1.798149 68 V 0.484435 1.810590 69 V 0.491579 1.644987 70 V 0.512355 2.127053 71 V 0.526528 1.931598 72 V 0.542709 2.473992 73 V 0.545063 1.966719 74 V 0.553021 1.910142 75 V 0.559801 2.245352 76 V 0.576923 2.114089 77 V 0.604546 2.286797 78 V 0.618753 2.009598 79 V 0.645646 1.995785 80 V 0.648700 2.500365 81 V 0.676216 2.478666 82 V 0.692303 2.469714 83 V 0.711991 2.485153 84 V 0.720710 2.433132 85 V 0.749933 2.580445 86 V 0.767582 2.574980 87 V 0.777256 2.219613 88 V 0.800957 2.627597 89 V 0.806672 2.458857 90 V 0.815896 2.590485 91 V 0.834327 2.492865 92 V 0.849660 2.724621 93 V 0.854478 2.304814 94 V 0.858040 2.761793 95 V 0.881939 2.624040 96 V 0.883788 2.752996 97 V 0.890645 2.804873 98 V 0.893636 2.456905 99 V 0.897447 2.570424 100 V 0.912903 2.687136 101 V 0.926510 2.612650 102 V 0.943658 2.573818 103 V 0.953602 2.691786 104 V 1.001375 2.247571 105 V 1.022360 2.468530 106 V 1.026931 2.842897 107 V 1.039697 2.281555 108 V 1.093760 3.176154 109 V 1.100364 2.923368 110 V 1.131225 2.470221 111 V 1.182328 2.994567 112 V 1.183492 2.744480 113 V 1.223061 2.468018 114 V 1.239250 2.478220 115 V 1.278821 2.612134 116 V 1.298290 2.590667 117 V 1.379659 2.786836 118 V 1.383693 2.675420 119 V 1.424583 2.595433 120 V 1.427950 2.587271 121 V 1.447223 2.628234 122 V 1.482242 2.617293 123 V 1.491040 2.845705 124 V 1.521185 2.800846 125 V 1.530796 2.754087 126 V 1.609742 2.772616 127 V 1.650951 2.773006 128 V 1.671046 2.878129 129 V 1.708364 2.899953 130 V 1.734537 2.922950 131 V 1.778843 3.076671 132 V 1.780344 2.956284 133 V 1.791821 3.079486 134 V 1.863612 3.252198 135 V 1.864157 3.100049 136 V 1.904760 3.209163 137 V 1.911374 3.394423 138 V 1.929875 3.830548 139 V 1.969569 3.339884 140 V 1.984260 3.610594 141 V 1.987903 3.402531 142 V 2.007045 3.389484 143 V 2.031230 3.530476 144 V 2.037463 3.701835 145 V 2.045508 3.491447 146 V 2.107357 3.496678 147 V 2.130906 3.530505 148 V 2.153422 3.693274 149 V 2.169234 3.695922 150 V 2.211176 3.471494 151 V 2.240276 3.499278 152 V 2.255011 3.604345 153 V 2.268632 3.506789 154 V 2.303899 3.580864 155 V 2.311180 3.965429 156 V 2.327254 3.609848 157 V 2.381631 3.752760 158 V 2.410828 3.714348 159 V 2.415731 3.857803 160 V 2.442845 3.911000 161 V 2.463910 3.865355 162 V 2.478351 3.894046 163 V 2.527981 3.949791 164 V 2.547171 4.002194 165 V 2.599128 4.305334 166 V 2.642843 4.469905 167 V 2.669679 4.235657 168 V 2.691498 4.242635 169 V 2.702064 4.324686 170 V 2.705862 4.383674 171 V 2.734798 4.264528 172 V 2.760125 4.337907 173 V 2.842638 4.510860 174 V 2.858741 4.631606 175 V 2.866422 4.590909 176 V 2.951271 4.789039 177 V 3.125696 4.892350 178 V 3.153792 4.870075 179 V 4.017661 10.856310 180 V 4.146246 10.704139 181 V 4.151825 10.160192 182 V 4.246675 10.333350 183 V 4.275827 10.292105 184 V 4.374266 10.567646 185 V 4.415617 10.413503 186 V 4.465277 10.410472 187 V 4.504685 10.442830 188 V 4.677099 10.790790 189 V 4.926963 11.812742 Total kinetic energy from orbitals= 4.958730951874D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 191.900 0.193 177.226 -4.734 0.044 128.141 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 0.021094045 -0.024429373 -0.000980601 2 1 -0.000774680 0.001545806 -0.001981291 3 6 -0.014783748 0.003376428 0.000110927 4 1 0.004521409 -0.000089815 -0.000121890 5 6 0.020671374 0.024678900 -0.000876073 6 1 -0.000782873 -0.001536992 -0.001927777 7 6 -0.014859286 -0.003431635 0.000015218 8 1 0.004513810 0.000000947 -0.000152640 9 6 -0.000448815 0.008947429 0.012986469 10 6 -0.000523625 -0.009001486 0.012833995 11 6 -0.008922772 0.019810803 0.016563919 12 6 -0.008896592 -0.019929320 0.016601589 13 1 -0.004675766 -0.001780478 -0.004669185 14 1 0.008792265 -0.000183134 -0.003091892 15 1 0.008806585 0.000229096 -0.003055078 16 1 -0.004685712 0.001791824 -0.004613535 17 1 -0.004174072 -0.005881257 -0.009879165 18 1 -0.004133280 0.005829117 -0.009939064 19 8 -0.007132667 -0.017104147 -0.001414992 20 8 -0.007195956 0.017066251 -0.001239926 21 6 0.021939859 0.000150081 -0.021367864 22 1 -0.007405771 -0.000001928 -0.001917965 23 1 -0.000943733 -0.000057116 0.008116822 ------------------------------------------------------------------- Cartesian Forces: Max 0.024678900 RMS 0.010007253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017933245 RMS 0.003916178 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 --- -0.03630 0.00066 0.00095 0.00380 0.00473 Eigenvalues --- 0.01047 0.01109 0.01152 0.01244 0.01518 Eigenvalues --- 0.01692 0.01813 0.01998 0.02087 0.02307 Eigenvalues --- 0.02773 0.03132 0.03493 0.03775 0.04136 Eigenvalues --- 0.04341 0.05018 0.05524 0.05644 0.05868 Eigenvalues --- 0.06233 0.06429 0.06672 0.07167 0.07371 Eigenvalues --- 0.07589 0.08718 0.09280 0.09511 0.11679 Eigenvalues --- 0.11786 0.12226 0.14178 0.16817 0.16985 Eigenvalues --- 0.19487 0.22739 0.24852 0.25119 0.26653 Eigenvalues --- 0.27950 0.28786 0.29306 0.30059 0.30630 Eigenvalues --- 0.31405 0.31678 0.32934 0.34077 0.34337 Eigenvalues --- 0.35029 0.35081 0.35751 0.36162 0.36240 Eigenvalues --- 0.41848 0.43964 0.45391 Eigenvectors required to have negative eigenvalues: R12 R6 D74 D76 D72 1 -0.48911 -0.48111 0.24625 -0.24620 0.19465 D70 D80 D83 R7 R13 1 -0.19032 -0.18559 0.18479 -0.14434 -0.14356 RFO step: Lambda0=1.634744688D-03 Lambda=-1.77834255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.02790855 RMS(Int)= 0.00042132 Iteration 2 RMS(Cart)= 0.00035527 RMS(Int)= 0.00019989 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05087 0.00171 0.00000 0.00347 0.00347 2.05434 R2 2.60145 0.01793 0.00000 0.01091 0.01087 2.61232 R3 2.68820 -0.01677 0.00000 -0.01821 -0.01842 2.66977 R4 2.06046 -0.00079 0.00000 -0.00155 -0.00155 2.05891 R5 2.84790 0.00299 0.00000 0.00894 0.00896 2.85685 R6 4.10529 0.00313 0.00000 0.11741 0.11779 4.22307 R7 4.39541 0.00634 0.00000 0.12395 0.12362 4.51902 R8 2.05109 0.00166 0.00000 0.00338 0.00338 2.05448 R9 2.60060 0.01781 0.00000 0.01039 0.01023 2.61083 R10 2.06011 -0.00068 0.00000 -0.00130 -0.00130 2.05881 R11 2.84711 0.00230 0.00000 0.00773 0.00774 2.85485 R12 4.12869 0.00423 0.00000 0.12801 0.12855 4.25723 R13 4.40291 0.00640 0.00000 0.12413 0.12378 4.52668 R14 2.91097 0.00420 0.00000 0.01886 0.01866 2.92963 R15 2.09861 -0.00682 0.00000 -0.01425 -0.01425 2.08436 R16 2.09496 -0.00642 0.00000 -0.01420 -0.01411 2.08085 R17 2.09510 -0.00878 0.00000 -0.01611 -0.01611 2.07899 R18 2.09864 -0.00679 0.00000 -0.01409 -0.01409 2.08455 R19 2.61803 0.00445 0.00000 -0.00213 -0.00187 2.61617 R20 2.02674 0.00055 0.00000 0.00201 0.00209 2.02883 R21 2.67012 -0.00937 0.00000 -0.02576 -0.02590 2.64422 R22 2.02595 0.00079 0.00000 0.00225 0.00224 2.02820 R23 2.66852 -0.00810 0.00000 -0.02421 -0.02430 2.64423 R24 4.31237 0.00349 0.00000 0.06060 0.06071 4.37308 R25 2.74599 -0.01402 0.00000 -0.03523 -0.03524 2.71075 R26 2.74660 -0.01219 0.00000 -0.03387 -0.03377 2.71283 R27 2.07373 -0.00131 0.00000 -0.00023 -0.00035 2.07338 R28 2.07528 -0.00182 0.00000 0.00056 0.00056 2.07584 A1 2.12380 -0.00103 0.00000 -0.01291 -0.01297 2.11083 A2 2.08254 0.00087 0.00000 0.00550 0.00535 2.08789 A3 2.06139 -0.00023 0.00000 0.00336 0.00327 2.06466 A4 2.11302 -0.00146 0.00000 -0.01380 -0.01413 2.09889 A5 2.11052 -0.00011 0.00000 -0.00289 -0.00269 2.10783 A6 1.65945 0.00547 0.00000 0.03315 0.03290 1.69235 A7 1.53617 0.00270 0.00000 0.01786 0.01800 1.55417 A8 1.99984 0.00041 0.00000 0.01018 0.01017 2.01001 A9 1.70370 -0.00066 0.00000 0.00307 0.00351 1.70722 A10 1.37518 0.00135 0.00000 0.02157 0.02178 1.39696 A11 1.67336 -0.00193 0.00000 -0.02018 -0.02017 1.65319 A12 2.12501 -0.00162 0.00000 -0.02691 -0.02697 2.09804 A13 2.08214 0.00081 0.00000 0.00549 0.00543 2.08757 A14 2.06207 -0.00017 0.00000 0.00353 0.00335 2.06542 A15 2.12368 -0.00101 0.00000 -0.01256 -0.01255 2.11113 A16 2.11363 -0.00123 0.00000 -0.01320 -0.01350 2.10013 A17 2.11229 0.00029 0.00000 -0.00281 -0.00259 2.10970 A18 1.65491 0.00524 0.00000 0.03235 0.03204 1.68695 A19 1.53250 0.00291 0.00000 0.02204 0.02207 1.55458 A20 2.00038 -0.00028 0.00000 0.00955 0.00948 2.00987 A21 1.70509 -0.00022 0.00000 0.00627 0.00675 1.71185 A22 1.37742 0.00151 0.00000 0.02129 0.02153 1.39894 A23 1.66856 -0.00185 0.00000 -0.02224 -0.02222 1.64634 A24 2.11887 -0.00172 0.00000 -0.03078 -0.03064 2.08823 A25 1.97308 -0.00112 0.00000 -0.00336 -0.00353 1.96955 A26 1.87851 0.00092 0.00000 -0.00009 -0.00011 1.87840 A27 1.92052 -0.00194 0.00000 -0.00349 -0.00325 1.91727 A28 1.91144 -0.00013 0.00000 -0.00226 -0.00215 1.90929 A29 1.93030 0.00213 0.00000 0.00880 0.00871 1.93901 A30 1.84482 0.00020 0.00000 0.00038 0.00031 1.84513 A31 1.97308 -0.00159 0.00000 -0.00340 -0.00347 1.96961 A32 1.92030 -0.00192 0.00000 -0.00675 -0.00664 1.91366 A33 1.87886 0.00118 0.00000 0.00175 0.00169 1.88055 A34 1.93015 0.00244 0.00000 0.01010 0.01004 1.94019 A35 1.91147 0.00051 0.00000 -0.00125 -0.00116 1.91031 A36 1.84483 -0.00058 0.00000 -0.00047 -0.00049 1.84435 A37 1.88394 -0.00101 0.00000 -0.00821 -0.00813 1.87581 A38 1.78550 0.00518 0.00000 0.02387 0.02373 1.80922 A39 2.32926 -0.00674 0.00000 -0.04379 -0.04401 2.28524 A40 1.91110 -0.00175 0.00000 -0.00289 -0.00302 1.90808 A41 1.94191 0.00632 0.00000 0.03772 0.03779 1.97970 A42 1.88041 -0.00091 0.00000 -0.00849 -0.00843 1.87197 A43 1.78450 0.00587 0.00000 0.02842 0.02823 1.81274 A44 2.33218 -0.00637 0.00000 -0.04228 -0.04246 2.28972 A45 1.91227 -0.00244 0.00000 -0.00400 -0.00411 1.90816 A46 1.94361 0.00668 0.00000 0.03840 0.03845 1.98206 A47 2.16089 -0.00001 0.00000 0.01521 0.01529 2.17618 A48 1.87052 -0.00038 0.00000 -0.00257 -0.00252 1.86799 A49 1.87036 -0.00101 0.00000 -0.00291 -0.00292 1.86744 A50 1.85995 0.00552 0.00000 0.01170 0.01170 1.87164 A51 1.89759 -0.00082 0.00000 0.00640 0.00623 1.90382 A52 1.88987 0.00064 0.00000 0.01445 0.01406 1.90393 A53 1.89710 0.00004 0.00000 0.00939 0.00931 1.90641 A54 1.88969 0.00102 0.00000 0.01493 0.01460 1.90430 A55 2.02308 -0.00545 0.00000 -0.05205 -0.05193 1.97115 A56 1.78930 0.00042 0.00000 -0.00384 -0.00384 1.78545 D1 0.00463 -0.00261 0.00000 -0.03436 -0.03406 -0.02943 D2 -2.75260 0.00087 0.00000 -0.01643 -0.01642 -2.76902 D3 1.78584 -0.00025 0.00000 -0.01269 -0.01252 1.77332 D4 1.32489 0.00097 0.00000 0.00503 0.00494 1.32983 D5 -2.94759 -0.00026 0.00000 -0.01048 -0.01010 -2.95769 D6 0.57837 0.00322 0.00000 0.00745 0.00753 0.58590 D7 -1.16637 0.00210 0.00000 0.01119 0.01143 -1.15494 D8 -1.62733 0.00332 0.00000 0.02892 0.02889 -1.59844 D9 -0.00103 -0.00008 0.00000 -0.00025 -0.00021 -0.00124 D10 -2.95882 0.00214 0.00000 0.02216 0.02250 -2.93632 D11 2.95578 -0.00258 0.00000 -0.02560 -0.02588 2.92990 D12 -0.00200 -0.00036 0.00000 -0.00319 -0.00317 -0.00518 D13 -0.55274 -0.00234 0.00000 -0.00109 -0.00116 -0.55390 D14 1.56047 -0.00257 0.00000 -0.00610 -0.00614 1.55433 D15 -2.72051 -0.00283 0.00000 -0.00750 -0.00751 -2.72802 D16 2.94984 0.00131 0.00000 0.02054 0.02052 2.97037 D17 -1.22013 0.00108 0.00000 0.01553 0.01555 -1.20459 D18 0.78207 0.00082 0.00000 0.01413 0.01417 0.79624 D19 1.18423 0.00291 0.00000 0.02494 0.02461 1.20884 D20 -2.98574 0.00268 0.00000 0.01993 0.01963 -2.96611 D21 -0.98354 0.00242 0.00000 0.01853 0.01826 -0.96528 D22 1.34728 0.00010 0.00000 -0.00044 -0.00014 1.34714 D23 -2.82270 -0.00013 0.00000 -0.00545 -0.00512 -2.82781 D24 -0.82049 -0.00038 0.00000 -0.00685 -0.00649 -0.82699 D25 1.01807 -0.00145 0.00000 -0.00990 -0.00965 1.00842 D26 3.03301 -0.00142 0.00000 -0.00536 -0.00536 3.02766 D27 -3.13033 -0.00190 0.00000 -0.01637 -0.01604 3.13682 D28 -1.11538 -0.00187 0.00000 -0.01183 -0.01174 -1.12712 D29 -1.10874 -0.00198 0.00000 -0.00940 -0.00899 -1.11772 D30 0.90621 -0.00195 0.00000 -0.00486 -0.00469 0.90152 D31 2.94321 0.00067 0.00000 0.01324 0.01287 2.95608 D32 -0.57347 -0.00327 0.00000 -0.00528 -0.00539 -0.57886 D33 1.16309 -0.00213 0.00000 -0.01190 -0.01219 1.15090 D34 1.62274 -0.00319 0.00000 -0.02846 -0.02830 1.59444 D35 -0.00998 0.00275 0.00000 0.03416 0.03388 0.02390 D36 2.75653 -0.00119 0.00000 0.01564 0.01562 2.77215 D37 -1.79009 -0.00005 0.00000 0.00902 0.00882 -1.78127 D38 -1.33045 -0.00112 0.00000 -0.00754 -0.00729 -1.33773 D39 0.54555 0.00320 0.00000 0.00688 0.00698 0.55252 D40 2.71296 0.00376 0.00000 0.01248 0.01253 2.72549 D41 -1.56793 0.00273 0.00000 0.00939 0.00944 -1.55848 D42 -2.94833 -0.00071 0.00000 -0.01494 -0.01490 -2.96323 D43 -0.78092 -0.00014 0.00000 -0.00935 -0.00935 -0.79027 D44 1.22138 -0.00117 0.00000 -0.01244 -0.01244 1.20894 D45 -1.18341 -0.00191 0.00000 -0.01695 -0.01654 -1.19995 D46 0.98401 -0.00134 0.00000 -0.01135 -0.01099 0.97302 D47 2.98631 -0.00237 0.00000 -0.01445 -0.01408 2.97223 D48 -1.34552 0.00021 0.00000 0.00326 0.00302 -1.34250 D49 0.82189 0.00078 0.00000 0.00885 0.00857 0.83047 D50 2.82419 -0.00025 0.00000 0.00576 0.00548 2.82968 D51 -1.01812 0.00216 0.00000 0.02086 0.02081 -0.99732 D52 -3.03253 0.00257 0.00000 0.01568 0.01588 -3.01666 D53 3.13035 0.00234 0.00000 0.02634 0.02607 -3.12677 D54 1.11594 0.00275 0.00000 0.02117 0.02113 1.13708 D55 1.10891 0.00303 0.00000 0.01987 0.01962 1.12853 D56 -0.90550 0.00344 0.00000 0.01469 0.01469 -0.89081 D57 0.00397 -0.00053 0.00000 -0.00439 -0.00436 -0.00040 D58 -2.15805 0.00130 0.00000 -0.00074 -0.00073 -2.15878 D59 2.09887 0.00029 0.00000 -0.00528 -0.00529 2.09358 D60 -2.09048 -0.00088 0.00000 -0.00051 -0.00044 -2.09092 D61 2.03068 0.00095 0.00000 0.00315 0.00320 2.03388 D62 0.00442 -0.00006 0.00000 -0.00139 -0.00136 0.00306 D63 2.16639 -0.00228 0.00000 -0.00473 -0.00459 2.16180 D64 0.00437 -0.00045 0.00000 -0.00107 -0.00095 0.00342 D65 -2.02190 -0.00146 0.00000 -0.00561 -0.00551 -2.02741 D66 1.74927 -0.00123 0.00000 0.00795 0.00809 1.75737 D67 -0.44306 0.00009 0.00000 0.00848 0.00875 -0.43431 D68 -2.51040 -0.00099 0.00000 0.00635 0.00654 -2.50386 D69 0.00014 -0.00040 0.00000 -0.00628 -0.00621 -0.00606 D70 -1.72311 0.00170 0.00000 0.01487 0.01477 -1.70833 D71 1.92852 0.00481 0.00000 0.02062 0.02042 1.94894 D72 1.73566 -0.00209 0.00000 -0.02123 -0.02113 1.71453 D73 0.01240 0.00001 0.00000 -0.00009 -0.00014 0.01226 D74 -2.61915 0.00312 0.00000 0.00567 0.00550 -2.61365 D75 -1.93059 -0.00509 0.00000 -0.02857 -0.02829 -1.95888 D76 2.62934 -0.00299 0.00000 -0.00743 -0.00731 2.62203 D77 -0.00222 0.00013 0.00000 -0.00167 -0.00166 -0.00388 D78 -1.97392 0.00011 0.00000 0.01154 0.01156 -1.96236 D79 0.02118 0.00078 0.00000 0.01271 0.01272 0.03390 D80 2.76195 -0.00516 0.00000 -0.01646 -0.01717 2.74478 D81 1.97341 -0.00011 0.00000 -0.00744 -0.00750 1.96591 D82 -0.01766 -0.00097 0.00000 -0.01005 -0.01007 -0.02773 D83 -2.77002 0.00488 0.00000 0.01685 0.01751 -2.75251 D84 -1.21970 0.00021 0.00000 -0.00311 -0.00301 -1.22271 D85 -0.03127 -0.00149 0.00000 -0.01872 -0.01891 -0.05018 D86 2.01071 0.00108 0.00000 0.00174 0.00169 2.01240 D87 -2.06075 -0.00583 0.00000 -0.04928 -0.04958 -2.11032 D88 0.02997 0.00155 0.00000 0.01773 0.01791 0.04788 D89 -2.01234 -0.00045 0.00000 -0.00074 -0.00068 -2.01302 D90 2.05956 0.00564 0.00000 0.04796 0.04822 2.10778 D91 -0.46141 -0.00406 0.00000 -0.02514 -0.02522 -0.48664 D92 1.55669 0.00206 0.00000 -0.00277 -0.00270 1.55399 D93 -2.59426 -0.00041 0.00000 -0.01243 -0.01250 -2.60676 Item Value Threshold Converged? Maximum Force 0.017933 0.000450 NO RMS Force 0.003916 0.000300 NO Maximum Displacement 0.106059 0.001800 NO RMS Displacement 0.027973 0.001200 NO Predicted change in Energy=-7.949193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063358 0.714158 -0.677256 2 1 0 2.633988 1.258490 -1.425515 3 6 0 1.135343 1.360413 0.117804 4 1 0 0.983613 2.435042 0.021749 5 6 0 2.070928 -0.698585 -0.684515 6 1 0 2.646523 -1.228791 -1.439192 7 6 0 1.154949 -1.363420 0.107805 8 1 0 1.012823 -2.438279 0.000871 9 6 0 0.698757 0.764912 1.436991 10 6 0 0.710396 -0.785324 1.430854 11 6 0 -0.684865 0.695767 -0.995395 12 6 0 -0.686937 -0.688638 -1.000060 13 1 0 1.389015 1.133300 2.214446 14 1 0 -0.294492 1.152737 1.711868 15 1 0 -0.276483 -1.191018 1.698840 16 1 0 1.403599 -1.150570 2.207310 17 1 0 -0.369135 1.401241 -1.740557 18 1 0 -0.365540 -1.393451 -1.742934 19 8 0 -1.742849 1.157741 -0.204716 20 8 0 -1.743215 -1.152885 -0.208421 21 6 0 -2.398335 0.002345 0.336667 22 1 0 -2.282262 0.002415 1.427695 23 1 0 -3.449571 0.003433 0.017959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087109 0.000000 3 C 1.382381 2.153638 0.000000 4 H 2.148464 2.490499 1.089531 0.000000 5 C 1.412782 2.167086 2.399689 3.391266 0.000000 6 H 2.166952 2.487350 3.378147 4.280571 1.087182 7 C 2.399554 3.378319 2.723921 3.803297 1.381591 8 H 3.391363 4.281222 3.802465 4.873453 2.148459 9 C 2.516893 3.490369 1.511781 2.207575 2.919840 10 C 2.919431 4.004525 2.551247 3.525759 2.516616 11 C 2.766636 3.393589 2.234753 2.616003 3.104072 12 C 3.104217 3.873095 2.961239 3.686761 2.775877 13 H 2.998726 3.849019 2.124109 2.582015 3.496396 14 H 3.385221 4.293058 2.151418 2.476764 3.842559 15 H 3.840623 4.922655 3.317036 4.189127 3.381304 16 H 3.497601 4.529331 3.277656 4.220151 3.002044 17 H 2.742209 3.022975 2.391365 2.450386 3.387979 18 H 3.387806 4.016306 3.646747 4.426249 2.745809 19 O 3.860994 4.545020 2.903289 3.019334 4.268613 20 O 4.265636 5.143536 3.835256 4.512404 3.870497 21 C 4.630488 5.477907 3.791982 4.177889 4.637718 22 H 4.880759 5.821344 3.903844 4.308166 4.889080 23 H 5.601860 6.377184 4.782552 5.056269 5.609119 6 7 8 9 10 6 H 0.000000 7 C 2.153165 0.000000 8 H 2.491109 1.089476 0.000000 9 C 4.005131 2.550420 3.524416 0.000000 10 C 3.490332 1.510721 2.206484 1.550292 0.000000 11 C 3.872858 2.973587 3.700937 2.799231 3.166554 12 C 3.405373 2.252830 2.636720 3.157875 2.805571 13 H 4.528783 3.275107 4.218721 1.102997 2.180747 14 H 4.924472 3.317369 4.187120 1.101140 2.201101 15 H 4.288664 2.147117 2.470034 2.201209 1.100152 16 H 3.853304 2.124865 2.584428 2.181574 1.103095 17 H 4.012740 3.658227 4.436699 3.412055 4.000537 18 H 3.031814 2.395417 2.456095 3.987879 3.405934 19 O 5.146461 3.853720 4.535125 2.968326 3.531147 20 O 4.559645 2.922957 3.048243 3.514051 2.973639 21 C 5.488166 3.813597 4.207779 3.374048 3.388492 22 H 5.833339 3.927090 4.341705 3.077006 3.094599 23 H 6.387804 4.803953 5.086768 4.449959 4.463601 11 12 13 14 15 11 C 0.000000 12 C 1.384415 0.000000 13 H 3.846491 4.238170 0.000000 14 H 2.773172 3.301398 1.757032 0.000000 15 H 3.314459 2.775774 2.905544 2.343860 0.000000 16 H 4.245934 3.856286 2.283927 2.904169 1.755805 17 H 1.073613 2.239850 4.336465 3.462161 4.307882 18 H 2.241789 1.073275 5.012363 4.292292 3.448872 19 O 1.399258 2.270824 3.957463 2.402302 3.360123 20 O 2.270892 1.399264 4.572504 3.331996 2.406326 21 C 2.278421 2.278855 4.375972 2.764187 2.789604 22 H 2.983921 2.986070 3.921244 2.314135 2.349671 23 H 3.024866 3.024479 5.432593 3.760950 3.784252 16 17 18 19 20 16 H 0.000000 17 H 5.023940 0.000000 18 H 4.335120 2.794696 0.000000 19 O 4.587625 2.074895 3.282024 0.000000 20 O 3.967140 3.280106 2.076196 2.310630 0.000000 21 C 4.391266 3.223262 3.225716 1.434467 1.435570 22 H 3.939892 3.956588 3.959186 2.071355 2.074166 23 H 5.447774 3.812523 3.816187 2.072417 2.073637 21 22 23 21 C 0.000000 22 H 1.097185 0.000000 23 H 1.098487 1.830292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.058515 0.727349 -0.695974 2 1 0 2.618344 1.280877 -1.445644 3 6 0 1.137986 1.362674 0.116408 4 1 0 0.981591 2.437667 0.032687 5 6 0 2.070631 -0.685223 -0.717137 6 1 0 2.638871 -1.206096 -1.483792 7 6 0 1.166404 -1.360849 0.079542 8 1 0 1.026531 -2.435093 -0.036190 9 6 0 0.719205 0.752876 1.434836 10 6 0 0.735854 -0.797178 1.413401 11 6 0 -0.693250 0.702723 -0.981390 12 6 0 -0.690838 -0.681571 -0.999567 13 1 0 1.417524 1.116017 2.207546 14 1 0 -0.271944 1.134629 1.725350 15 1 0 -0.246405 -1.208813 1.689190 16 1 0 1.439511 -1.167612 2.177903 17 1 0 -0.388793 1.416488 -1.723340 18 1 0 -0.376062 -1.378020 -1.753087 19 8 0 -1.743187 1.153379 -0.173636 20 8 0 -1.736019 -1.157090 -0.199931 21 6 0 -2.388341 -0.009454 0.364223 22 1 0 -2.259195 -0.019615 1.453733 23 1 0 -3.443321 -0.008833 0.058135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9094174 1.0608663 0.9894505 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.6831761400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.91D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004787 -0.005501 -0.001440 Ang= -0.85 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484702335 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009906579 -0.008909409 0.001006980 2 1 -0.000727493 0.000642879 -0.001035114 3 6 -0.006169580 0.001073126 -0.000267298 4 1 0.002844501 0.000139384 0.000365435 5 6 0.009726236 0.009167157 0.001006018 6 1 -0.000716572 -0.000649334 -0.000998997 7 6 -0.006075882 -0.001320944 -0.000326784 8 1 0.002835041 -0.000140217 0.000191942 9 6 0.000169358 0.003673675 0.005360567 10 6 0.000252804 -0.003653810 0.005143115 11 6 -0.002494579 0.009032193 0.007289000 12 6 -0.002859318 -0.009093683 0.007738958 13 1 -0.001751163 -0.000627842 -0.001663273 14 1 0.004106425 0.000205243 -0.001485075 15 1 0.003299626 -0.000029470 -0.001129954 16 1 -0.001630764 0.000670076 -0.001734787 17 1 -0.003348508 -0.003089527 -0.005686871 18 1 -0.003441807 0.003046613 -0.005739899 19 8 -0.004055646 -0.006417737 -0.001487596 20 8 -0.003909184 0.006755694 -0.001293777 21 6 0.008775044 -0.000061563 -0.008856421 22 1 -0.004092479 -0.000306203 -0.000494344 23 1 -0.000642637 -0.000106301 0.004098174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009906579 RMS 0.004329417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007111481 RMS 0.001700564 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 --- -0.03609 0.00066 0.00095 0.00380 0.00473 Eigenvalues --- 0.01049 0.01109 0.01159 0.01245 0.01517 Eigenvalues --- 0.01668 0.01809 0.01991 0.02087 0.02303 Eigenvalues --- 0.02772 0.03126 0.03480 0.03759 0.04077 Eigenvalues --- 0.04311 0.05001 0.05510 0.05645 0.05858 Eigenvalues --- 0.06217 0.06402 0.06671 0.07163 0.07364 Eigenvalues --- 0.07585 0.08728 0.09278 0.09510 0.11673 Eigenvalues --- 0.11781 0.12221 0.14174 0.16813 0.16991 Eigenvalues --- 0.19488 0.22743 0.24850 0.25116 0.26649 Eigenvalues --- 0.27947 0.28760 0.29302 0.30058 0.30628 Eigenvalues --- 0.31401 0.31680 0.32933 0.34069 0.34348 Eigenvalues --- 0.35030 0.35081 0.35747 0.36162 0.36237 Eigenvalues --- 0.41854 0.43960 0.45303 Eigenvectors required to have negative eigenvalues: R12 R6 D76 D74 D80 1 -0.49329 -0.48393 -0.24151 0.24108 -0.19188 D83 D72 D70 R7 R13 1 0.19154 0.19130 -0.18670 -0.14349 -0.14300 RFO step: Lambda0=2.276385968D-04 Lambda=-6.11077876D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.02771888 RMS(Int)= 0.00046097 Iteration 2 RMS(Cart)= 0.00034829 RMS(Int)= 0.00025186 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 0.00065 0.00000 0.00191 0.00191 2.05625 R2 2.61232 0.00711 0.00000 0.00510 0.00510 2.61742 R3 2.66977 -0.00623 0.00000 -0.00702 -0.00708 2.66270 R4 2.05891 -0.00029 0.00000 -0.00071 -0.00071 2.05820 R5 2.85685 0.00131 0.00000 0.00515 0.00513 2.86198 R6 4.22307 0.00215 0.00000 0.09949 0.09948 4.32256 R7 4.51902 0.00413 0.00000 0.15208 0.15220 4.67123 R8 2.05448 0.00063 0.00000 0.00186 0.00186 2.05634 R9 2.61083 0.00709 0.00000 0.00531 0.00526 2.61609 R10 2.05881 -0.00025 0.00000 -0.00067 -0.00067 2.05814 R11 2.85485 0.00099 0.00000 0.00575 0.00573 2.86058 R12 4.25723 0.00282 0.00000 0.10056 0.10055 4.35778 R13 4.52668 0.00417 0.00000 0.15299 0.15312 4.67981 R14 2.92963 0.00184 0.00000 0.01266 0.01253 2.94216 R15 2.08436 -0.00248 0.00000 -0.00705 -0.00705 2.07731 R16 2.08085 -0.00222 0.00000 -0.00892 -0.00896 2.07189 R17 2.07899 -0.00322 0.00000 -0.00758 -0.00758 2.07140 R18 2.08455 -0.00247 0.00000 -0.00704 -0.00704 2.07751 R19 2.61617 0.00232 0.00000 0.00122 0.00154 2.61771 R20 2.02883 0.00028 0.00000 0.00342 0.00334 2.03218 R21 2.64422 -0.00311 0.00000 -0.01122 -0.01116 2.63305 R22 2.02820 0.00038 0.00000 0.00358 0.00348 2.03167 R23 2.64423 -0.00255 0.00000 -0.01224 -0.01219 2.63203 R24 4.37308 0.00245 0.00000 0.07567 0.07564 4.44872 R25 2.71075 -0.00502 0.00000 -0.01625 -0.01640 2.69435 R26 2.71283 -0.00432 0.00000 -0.01750 -0.01761 2.69522 R27 2.07338 -0.00033 0.00000 0.00107 0.00100 2.07438 R28 2.07584 -0.00057 0.00000 0.00073 0.00073 2.07657 A1 2.11083 -0.00055 0.00000 -0.00935 -0.00945 2.10138 A2 2.08789 0.00044 0.00000 0.00264 0.00247 2.09035 A3 2.06466 -0.00014 0.00000 0.00198 0.00193 2.06659 A4 2.09889 -0.00084 0.00000 -0.01338 -0.01381 2.08507 A5 2.10783 -0.00015 0.00000 -0.00471 -0.00467 2.10316 A6 1.69235 0.00274 0.00000 0.02742 0.02719 1.71954 A7 1.55417 0.00147 0.00000 0.01803 0.01813 1.57231 A8 2.01001 0.00030 0.00000 0.00689 0.00684 2.01685 A9 1.70722 -0.00013 0.00000 0.01587 0.01616 1.72338 A10 1.39696 0.00089 0.00000 0.03207 0.03231 1.42926 A11 1.65319 -0.00092 0.00000 -0.01496 -0.01487 1.63832 A12 2.09804 -0.00090 0.00000 -0.02463 -0.02462 2.07342 A13 2.08757 0.00044 0.00000 0.00268 0.00254 2.09011 A14 2.06542 -0.00015 0.00000 0.00247 0.00239 2.06780 A15 2.11113 -0.00051 0.00000 -0.00956 -0.00963 2.10150 A16 2.10013 -0.00072 0.00000 -0.01385 -0.01428 2.08585 A17 2.10970 -0.00001 0.00000 -0.00531 -0.00526 2.10444 A18 1.68695 0.00264 0.00000 0.02798 0.02774 1.71470 A19 1.55458 0.00164 0.00000 0.02071 0.02076 1.57533 A20 2.00987 0.00002 0.00000 0.00799 0.00790 2.01777 A21 1.71185 0.00010 0.00000 0.01653 0.01684 1.72869 A22 1.39894 0.00094 0.00000 0.03066 0.03095 1.42989 A23 1.64634 -0.00094 0.00000 -0.01566 -0.01557 1.63077 A24 2.08823 -0.00100 0.00000 -0.02562 -0.02555 2.06268 A25 1.96955 -0.00048 0.00000 -0.00151 -0.00156 1.96799 A26 1.87840 0.00035 0.00000 0.00060 0.00058 1.87898 A27 1.91727 -0.00074 0.00000 -0.00426 -0.00415 1.91312 A28 1.90929 -0.00004 0.00000 -0.00149 -0.00144 1.90785 A29 1.93901 0.00086 0.00000 0.00677 0.00673 1.94574 A30 1.84513 0.00008 0.00000 -0.00022 -0.00025 1.84488 A31 1.96961 -0.00061 0.00000 -0.00181 -0.00184 1.96777 A32 1.91366 -0.00082 0.00000 -0.00306 -0.00302 1.91064 A33 1.88055 0.00047 0.00000 0.00002 -0.00001 1.88053 A34 1.94019 0.00098 0.00000 0.00641 0.00640 1.94659 A35 1.91031 0.00021 0.00000 -0.00195 -0.00192 1.90839 A36 1.84435 -0.00021 0.00000 0.00034 0.00033 1.84468 A37 1.87581 -0.00050 0.00000 -0.00653 -0.00647 1.86935 A38 1.80922 0.00245 0.00000 0.02838 0.02833 1.83756 A39 2.28524 -0.00331 0.00000 -0.04305 -0.04348 2.24177 A40 1.90808 -0.00076 0.00000 -0.00291 -0.00314 1.90494 A41 1.97970 0.00279 0.00000 0.02018 0.01914 1.99884 A42 1.87197 -0.00048 0.00000 -0.00653 -0.00645 1.86552 A43 1.81274 0.00284 0.00000 0.02984 0.02976 1.84250 A44 2.28972 -0.00313 0.00000 -0.04362 -0.04402 2.24570 A45 1.90816 -0.00106 0.00000 -0.00229 -0.00254 1.90562 A46 1.98206 0.00295 0.00000 0.02020 0.01906 2.00112 A47 2.17618 0.00043 0.00000 0.00792 0.00787 2.18405 A48 1.86799 -0.00006 0.00000 -0.00105 -0.00103 1.86697 A49 1.86744 -0.00031 0.00000 -0.00057 -0.00053 1.86692 A50 1.87164 0.00213 0.00000 0.00477 0.00444 1.87609 A51 1.90382 -0.00026 0.00000 0.01006 0.01018 1.91400 A52 1.90393 0.00035 0.00000 0.01018 0.01004 1.91396 A53 1.90641 0.00011 0.00000 0.00868 0.00881 1.91522 A54 1.90430 0.00055 0.00000 0.00980 0.00961 1.91391 A55 1.97115 -0.00263 0.00000 -0.04129 -0.04126 1.92989 A56 1.78545 0.00002 0.00000 -0.00061 -0.00065 1.78480 D1 -0.02943 -0.00155 0.00000 -0.04666 -0.04632 -0.07574 D2 -2.76902 0.00038 0.00000 -0.01578 -0.01581 -2.78484 D3 1.77332 -0.00021 0.00000 -0.01412 -0.01402 1.75930 D4 1.32983 0.00049 0.00000 0.00347 0.00336 1.33318 D5 -2.95769 -0.00028 0.00000 -0.02184 -0.02142 -2.97911 D6 0.58590 0.00166 0.00000 0.00903 0.00909 0.59499 D7 -1.15494 0.00107 0.00000 0.01070 0.01087 -1.14406 D8 -1.59844 0.00177 0.00000 0.02829 0.02826 -1.57018 D9 -0.00124 -0.00003 0.00000 0.00055 0.00056 -0.00069 D10 -2.93632 0.00120 0.00000 0.02528 0.02553 -2.91079 D11 2.92990 -0.00142 0.00000 -0.02543 -0.02568 2.90422 D12 -0.00518 -0.00019 0.00000 -0.00071 -0.00070 -0.00588 D13 -0.55390 -0.00123 0.00000 -0.00606 -0.00610 -0.56000 D14 1.55433 -0.00134 0.00000 -0.00845 -0.00848 1.54585 D15 -2.72802 -0.00144 0.00000 -0.01057 -0.01059 -2.73862 D16 2.97037 0.00086 0.00000 0.02761 0.02767 2.99803 D17 -1.20459 0.00074 0.00000 0.02522 0.02529 -1.17930 D18 0.79624 0.00065 0.00000 0.02310 0.02317 0.81941 D19 1.20884 0.00141 0.00000 0.01606 0.01581 1.22465 D20 -2.96611 0.00129 0.00000 0.01367 0.01343 -2.95268 D21 -0.96528 0.00119 0.00000 0.01155 0.01132 -0.95396 D22 1.34714 0.00000 0.00000 -0.00467 -0.00445 1.34269 D23 -2.82781 -0.00012 0.00000 -0.00706 -0.00683 -2.83465 D24 -0.82699 -0.00021 0.00000 -0.00918 -0.00894 -0.83593 D25 1.00842 -0.00062 0.00000 -0.00933 -0.00924 0.99917 D26 3.02766 -0.00054 0.00000 -0.00213 -0.00228 3.02537 D27 3.13682 -0.00087 0.00000 -0.01301 -0.01262 3.12420 D28 -1.12712 -0.00079 0.00000 -0.00581 -0.00566 -1.13279 D29 -1.11772 -0.00075 0.00000 -0.00634 -0.00608 -1.12380 D30 0.90152 -0.00068 0.00000 0.00086 0.00088 0.90240 D31 2.95608 0.00049 0.00000 0.02266 0.02221 2.97829 D32 -0.57886 -0.00164 0.00000 -0.00875 -0.00881 -0.58767 D33 1.15090 -0.00111 0.00000 -0.01098 -0.01118 1.13972 D34 1.59444 -0.00170 0.00000 -0.02753 -0.02746 1.56698 D35 0.02390 0.00162 0.00000 0.04620 0.04585 0.06975 D36 2.77215 -0.00051 0.00000 0.01479 0.01483 2.78697 D37 -1.78127 0.00002 0.00000 0.01256 0.01246 -1.76882 D38 -1.33773 -0.00057 0.00000 -0.00399 -0.00383 -1.34156 D39 0.55252 0.00167 0.00000 0.00827 0.00831 0.56083 D40 2.72549 0.00188 0.00000 0.01300 0.01304 2.73853 D41 -1.55848 0.00147 0.00000 0.01183 0.01187 -1.54662 D42 -2.96323 -0.00051 0.00000 -0.02611 -0.02617 -2.98940 D43 -0.79027 -0.00029 0.00000 -0.02138 -0.02144 -0.81171 D44 1.20894 -0.00071 0.00000 -0.02255 -0.02261 1.18633 D45 -1.19995 -0.00085 0.00000 -0.01401 -0.01376 -1.21371 D46 0.97302 -0.00064 0.00000 -0.00928 -0.00904 0.96398 D47 2.97223 -0.00106 0.00000 -0.01045 -0.01020 2.96203 D48 -1.34250 0.00019 0.00000 0.00431 0.00412 -1.33838 D49 0.83047 0.00040 0.00000 0.00903 0.00885 0.83931 D50 2.82968 -0.00001 0.00000 0.00787 0.00768 2.83736 D51 -0.99732 0.00114 0.00000 0.01589 0.01587 -0.98144 D52 -3.01666 0.00122 0.00000 0.00741 0.00764 -3.00902 D53 -3.12677 0.00123 0.00000 0.01976 0.01939 -3.10738 D54 1.13708 0.00131 0.00000 0.01127 0.01115 1.14823 D55 1.12853 0.00138 0.00000 0.01211 0.01191 1.14044 D56 -0.89081 0.00146 0.00000 0.00363 0.00368 -0.88713 D57 -0.00040 -0.00028 0.00000 -0.00170 -0.00169 -0.00209 D58 -2.15878 0.00051 0.00000 -0.00122 -0.00123 -2.16000 D59 2.09358 0.00006 0.00000 -0.00420 -0.00422 2.08936 D60 -2.09092 -0.00038 0.00000 -0.00046 -0.00042 -2.09134 D61 2.03388 0.00041 0.00000 0.00002 0.00004 2.03392 D62 0.00306 -0.00004 0.00000 -0.00296 -0.00295 0.00011 D63 2.16180 -0.00096 0.00000 -0.00325 -0.00318 2.15862 D64 0.00342 -0.00017 0.00000 -0.00276 -0.00272 0.00070 D65 -2.02741 -0.00062 0.00000 -0.00575 -0.00571 -2.03312 D66 1.75737 -0.00033 0.00000 0.00819 0.00827 1.76564 D67 -0.43431 0.00022 0.00000 0.00838 0.00851 -0.42580 D68 -2.50386 -0.00024 0.00000 0.00670 0.00680 -2.49705 D69 -0.00606 -0.00028 0.00000 -0.00321 -0.00319 -0.00926 D70 -1.70833 0.00040 0.00000 -0.02388 -0.02321 -1.73154 D71 1.94894 0.00228 0.00000 0.02708 0.02693 1.97587 D72 1.71453 -0.00067 0.00000 0.01719 0.01655 1.73108 D73 0.01226 0.00000 0.00000 -0.00348 -0.00347 0.00879 D74 -2.61365 0.00188 0.00000 0.04748 0.04667 -2.56698 D75 -1.95888 -0.00251 0.00000 -0.03154 -0.03137 -1.99026 D76 2.62203 -0.00183 0.00000 -0.05221 -0.05139 2.57064 D77 -0.00388 0.00005 0.00000 -0.00125 -0.00125 -0.00513 D78 -1.96236 0.00026 0.00000 0.01729 0.01736 -1.94500 D79 0.03390 0.00057 0.00000 0.02264 0.02275 0.05665 D80 2.74478 -0.00274 0.00000 -0.03659 -0.03765 2.70713 D81 1.96591 -0.00023 0.00000 -0.01432 -0.01436 1.95155 D82 -0.02773 -0.00064 0.00000 -0.02066 -0.02078 -0.04851 D83 -2.75251 0.00262 0.00000 0.03994 0.04105 -2.71147 D84 -1.22271 0.00009 0.00000 -0.00872 -0.00861 -1.23132 D85 -0.05018 -0.00104 0.00000 -0.03505 -0.03539 -0.08557 D86 2.01240 0.00014 0.00000 -0.01668 -0.01673 1.99567 D87 -2.11032 -0.00306 0.00000 -0.05479 -0.05489 -2.16521 D88 0.04788 0.00106 0.00000 0.03430 0.03464 0.08252 D89 -2.01302 0.00011 0.00000 0.01501 0.01508 -1.99794 D90 2.10778 0.00296 0.00000 0.05429 0.05442 2.16219 D91 -0.48664 -0.00188 0.00000 -0.01716 -0.01716 -0.50379 D92 1.55399 0.00059 0.00000 -0.00082 -0.00077 1.55322 D93 -2.60676 -0.00040 0.00000 -0.00980 -0.00975 -2.61651 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.104068 0.001800 NO RMS Displacement 0.027714 0.001200 NO Predicted change in Energy=-3.281935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101924 0.712952 -0.657479 2 1 0 2.665499 1.260792 -1.409983 3 6 0 1.159111 1.362003 0.122443 4 1 0 1.035151 2.439866 0.027061 5 6 0 2.109945 -0.696040 -0.665657 6 1 0 2.679254 -1.228451 -1.424956 7 6 0 1.180308 -1.365929 0.111211 8 1 0 1.067893 -2.443838 0.003222 9 6 0 0.710942 0.766932 1.441054 10 6 0 0.724715 -0.789916 1.434880 11 6 0 -0.722155 0.695461 -0.995033 12 6 0 -0.725549 -0.689765 -0.997084 13 1 0 1.393095 1.133423 2.221271 14 1 0 -0.278700 1.158672 1.704192 15 1 0 -0.257433 -1.201947 1.693993 16 1 0 1.413158 -1.151054 2.212210 17 1 0 -0.418729 1.364497 -1.780380 18 1 0 -0.419550 -1.361115 -1.779085 19 8 0 -1.788800 1.153904 -0.224626 20 8 0 -1.789809 -1.145988 -0.223044 21 6 0 -2.427581 0.004901 0.327306 22 1 0 -2.311696 0.006458 1.418884 23 1 0 -3.491384 0.005216 0.051899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088120 0.000000 3 C 1.385079 2.151227 0.000000 4 H 2.142157 2.472518 1.089153 0.000000 5 C 1.409038 2.166068 2.400151 3.386584 0.000000 6 H 2.165958 2.489326 3.378717 4.274106 1.088168 7 C 2.400418 3.379273 2.728037 3.809492 1.384377 8 H 3.386896 4.274783 3.808800 4.883872 2.141978 9 C 2.518251 3.491790 1.514496 2.214316 2.921597 10 C 2.921179 4.008153 2.557723 3.536922 2.517922 11 C 2.844234 3.459476 2.287398 2.678759 3.172626 12 C 3.174516 3.933747 3.002505 3.734104 2.854805 13 H 2.994401 3.849835 2.124165 2.578657 3.492157 14 H 3.382828 4.286819 2.147225 2.486048 3.842104 15 H 3.842242 4.923746 3.324185 4.208591 3.380587 16 H 3.490563 4.528314 3.278280 4.220482 2.995774 17 H 2.835332 3.108120 2.471906 2.556761 3.447117 18 H 3.452185 4.065483 3.677411 4.452615 2.842603 19 O 3.939484 4.610561 2.975557 3.113157 4.337858 20 O 4.334741 5.201075 3.886581 4.571795 3.950499 21 C 4.689089 5.525839 3.840319 4.243786 4.697493 22 H 4.928535 5.860743 3.945220 4.365780 4.938595 23 H 5.682358 6.451416 4.844889 5.139811 5.690477 6 7 8 9 10 6 H 0.000000 7 C 2.150708 0.000000 8 H 2.472517 1.089122 0.000000 9 C 4.008718 2.556929 3.536075 0.000000 10 C 3.491590 1.513756 2.214244 1.556922 0.000000 11 C 3.931393 3.015372 3.749131 2.827258 3.194410 12 C 3.473607 2.306037 2.700707 3.182764 2.833328 13 H 4.530742 3.277864 4.221646 1.099267 2.182745 14 H 4.923354 3.322635 4.205317 1.096399 2.208249 15 H 4.284002 2.144572 2.481429 2.208668 1.096140 16 H 3.852008 2.124756 2.582659 2.183222 1.099371 17 H 4.055516 3.686498 4.460347 3.465671 4.035698 18 H 3.121793 2.476447 2.561522 4.021926 3.459073 19 O 5.203836 3.908702 4.599604 3.028687 3.584711 20 O 4.628598 2.996948 3.146756 3.561214 3.032875 21 C 5.538172 3.865584 4.280151 3.416350 3.434447 22 H 5.875543 3.973355 4.407911 3.116914 3.139150 23 H 6.463730 4.869113 5.175639 4.491047 4.507811 11 12 13 14 15 11 C 0.000000 12 C 1.385231 0.000000 13 H 3.874365 4.262684 0.000000 14 H 2.774353 3.303526 1.750116 0.000000 15 H 3.323700 2.779093 2.907958 2.360737 0.000000 16 H 4.272655 3.884124 2.284583 2.907799 1.749861 17 H 1.075382 2.219839 4.398785 3.493453 4.322490 18 H 2.221669 1.075115 5.050866 4.301440 3.480501 19 O 1.393351 2.264135 4.013389 2.449646 3.402384 20 O 2.264241 1.392813 4.615330 3.362908 2.454861 21 C 2.265818 2.265719 4.411149 2.800838 2.834406 22 H 2.971256 2.972791 3.954662 2.354161 2.399152 23 H 3.039923 3.038618 5.462340 3.792344 3.822585 16 17 18 19 20 16 H 0.000000 17 H 5.062072 0.000000 18 H 4.396974 2.725612 0.000000 19 O 4.637190 2.083702 3.258298 0.000000 20 O 4.023616 3.256945 2.084503 2.299893 0.000000 21 C 4.431746 3.213460 3.214821 1.425790 1.426248 22 H 3.980420 3.957636 3.959480 2.071516 2.072782 23 H 5.482557 3.827022 3.828253 2.072376 2.072732 21 22 23 21 C 0.000000 22 H 1.097713 0.000000 23 H 1.098874 1.805633 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092662 0.730239 -0.701473 2 1 0 2.635022 1.290493 -1.460398 3 6 0 1.167063 1.364743 0.110385 4 1 0 1.036425 2.443230 0.032595 5 6 0 2.106138 -0.678471 -0.728747 6 1 0 2.658401 -1.198247 -1.509099 7 6 0 1.198934 -1.362680 0.062036 8 1 0 1.088184 -2.439535 -0.057562 9 6 0 0.754429 0.750230 1.431675 10 6 0 0.774299 -0.806323 1.404276 11 6 0 -0.738887 0.704951 -0.968606 12 6 0 -0.736765 -0.680127 -0.989153 13 1 0 1.454417 1.109270 2.199460 14 1 0 -0.229883 1.134122 1.724674 15 1 0 -0.199393 -1.226037 1.682283 16 1 0 1.483426 -1.174775 2.159258 17 1 0 -0.457901 1.385695 -1.752240 18 1 0 -0.447737 -1.339671 -1.787487 19 8 0 -1.787751 1.148453 -0.165725 20 8 0 -1.779478 -1.151239 -0.194969 21 6 0 -2.407896 -0.010563 0.386523 22 1 0 -2.264737 -0.023030 1.474790 23 1 0 -3.478251 -0.011213 0.137795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9136346 1.0287180 0.9613886 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.7619417981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.87D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001725 -0.005461 -0.000346 Ang= -0.66 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488143432 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.002432681 -0.001269143 0.000612760 2 1 -0.000231725 0.000061984 -0.000258463 3 6 -0.000674612 0.000211666 0.000149268 4 1 0.000886175 0.000109624 0.000418475 5 6 0.002435520 0.001366459 0.000619873 6 1 -0.000228002 -0.000069589 -0.000244646 7 6 -0.000644447 -0.000224007 0.000108900 8 1 0.000863308 -0.000100380 0.000344617 9 6 0.000388250 0.000510575 0.000968454 10 6 0.000246324 -0.000611410 0.000851549 11 6 -0.000227595 0.001845914 0.001569838 12 6 -0.000194267 -0.001886642 0.001763627 13 1 -0.000215715 -0.000062027 -0.000160542 14 1 0.000856806 0.000248771 -0.000332208 15 1 0.000484000 -0.000010189 -0.000146534 16 1 -0.000152993 0.000072003 -0.000211732 17 1 -0.001586326 -0.000637788 -0.001976621 18 1 -0.001668297 0.000608813 -0.002008374 19 8 -0.001472318 -0.000768366 -0.000699046 20 8 -0.001405392 0.000796603 -0.000677033 21 6 0.001020777 0.000025300 -0.001606427 22 1 -0.000735593 -0.000192727 0.000080226 23 1 -0.000176560 -0.000025444 0.000834041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002435520 RMS 0.000939428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780775 RMS 0.000426610 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03630 0.00065 0.00095 0.00380 0.00474 Eigenvalues --- 0.01050 0.01109 0.01173 0.01245 0.01510 Eigenvalues --- 0.01616 0.01803 0.01987 0.02083 0.02301 Eigenvalues --- 0.02770 0.03113 0.03444 0.03733 0.04000 Eigenvalues --- 0.04294 0.04992 0.05484 0.05639 0.05846 Eigenvalues --- 0.06192 0.06373 0.06668 0.07153 0.07363 Eigenvalues --- 0.07571 0.08728 0.09254 0.09503 0.11652 Eigenvalues --- 0.11770 0.12202 0.14161 0.16803 0.16978 Eigenvalues --- 0.19467 0.22729 0.24844 0.25097 0.26640 Eigenvalues --- 0.27942 0.28700 0.29290 0.30058 0.30624 Eigenvalues --- 0.31391 0.31677 0.32928 0.34047 0.34340 Eigenvalues --- 0.35030 0.35080 0.35728 0.36161 0.36231 Eigenvalues --- 0.41848 0.43950 0.45220 Eigenvectors required to have negative eigenvalues: R12 R6 D76 D74 D83 1 0.49916 0.48901 0.23366 -0.23328 -0.19423 D80 D72 D70 R7 R13 1 0.19421 -0.18610 0.18113 0.14840 0.14785 RFO step: Lambda0=1.341266584D-07 Lambda=-9.31114225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01609874 RMS(Int)= 0.00024580 Iteration 2 RMS(Cart)= 0.00021915 RMS(Int)= 0.00013571 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05625 0.00009 0.00000 0.00034 0.00034 2.05659 R2 2.61742 0.00143 0.00000 0.00166 0.00166 2.61908 R3 2.66270 -0.00093 0.00000 -0.00081 -0.00078 2.66192 R4 2.05820 -0.00003 0.00000 -0.00012 -0.00012 2.05808 R5 2.86198 0.00025 0.00000 0.00084 0.00078 2.86276 R6 4.32256 0.00116 0.00000 0.04890 0.04886 4.37142 R7 4.67123 0.00176 0.00000 0.09266 0.09277 4.76399 R8 2.05634 0.00009 0.00000 0.00025 0.00025 2.05659 R9 2.61609 0.00145 0.00000 0.00301 0.00304 2.61914 R10 2.05814 -0.00002 0.00000 -0.00010 -0.00010 2.05804 R11 2.86058 0.00017 0.00000 0.00220 0.00213 2.86271 R12 4.35778 0.00133 0.00000 0.02753 0.02735 4.38513 R13 4.67981 0.00178 0.00000 0.09117 0.09126 4.77107 R14 2.94216 0.00028 0.00000 0.00291 0.00285 2.94501 R15 2.07731 -0.00027 0.00000 -0.00061 -0.00061 2.07670 R16 2.07189 -0.00006 0.00000 -0.00161 -0.00170 2.07020 R17 2.07140 -0.00046 0.00000 -0.00088 -0.00088 2.07052 R18 2.07751 -0.00027 0.00000 -0.00077 -0.00077 2.07674 R19 2.61771 0.00088 0.00000 0.00445 0.00463 2.62234 R20 2.03218 0.00017 0.00000 0.00284 0.00281 2.03499 R21 2.63305 -0.00011 0.00000 -0.00053 -0.00040 2.63265 R22 2.03167 0.00020 0.00000 0.00331 0.00336 2.03504 R23 2.63203 0.00007 0.00000 0.00019 0.00027 2.63230 R24 4.44872 0.00099 0.00000 0.00773 0.00769 4.45641 R25 2.69435 -0.00068 0.00000 -0.00112 -0.00122 2.69314 R26 2.69522 -0.00040 0.00000 -0.00192 -0.00203 2.69319 R27 2.07438 0.00021 0.00000 0.00160 0.00168 2.07606 R28 2.07657 -0.00004 0.00000 -0.00077 -0.00077 2.07581 A1 2.10138 -0.00007 0.00000 -0.00195 -0.00195 2.09943 A2 2.09035 0.00006 0.00000 -0.00008 -0.00007 2.09028 A3 2.06659 -0.00005 0.00000 0.00089 0.00086 2.06745 A4 2.08507 -0.00017 0.00000 -0.00371 -0.00380 2.08128 A5 2.10316 -0.00014 0.00000 -0.00341 -0.00344 2.09972 A6 1.71954 0.00076 0.00000 0.00859 0.00857 1.72811 A7 1.57231 0.00052 0.00000 0.00867 0.00864 1.58095 A8 2.01685 0.00007 0.00000 0.00000 -0.00004 2.01681 A9 1.72338 0.00003 0.00000 0.01270 0.01272 1.73610 A10 1.42926 0.00030 0.00000 0.01949 0.01957 1.44884 A11 1.63832 -0.00023 0.00000 -0.00433 -0.00434 1.63399 A12 2.07342 -0.00029 0.00000 -0.01129 -0.01130 2.06212 A13 2.09011 0.00006 0.00000 0.00002 -0.00001 2.09010 A14 2.06780 -0.00006 0.00000 0.00018 0.00017 2.06798 A15 2.10150 -0.00007 0.00000 -0.00214 -0.00214 2.09936 A16 2.08585 -0.00013 0.00000 -0.00450 -0.00465 2.08120 A17 2.10444 -0.00011 0.00000 -0.00438 -0.00439 2.10005 A18 1.71470 0.00074 0.00000 0.01249 0.01247 1.72716 A19 1.57533 0.00057 0.00000 0.00929 0.00937 1.58470 A20 2.01777 -0.00001 0.00000 -0.00021 -0.00031 2.01746 A21 1.72869 0.00008 0.00000 0.01046 0.01047 1.73916 A22 1.42989 0.00030 0.00000 0.01884 0.01896 1.44885 A23 1.63077 -0.00023 0.00000 -0.00095 -0.00094 1.62983 A24 2.06268 -0.00031 0.00000 -0.00638 -0.00654 2.05613 A25 1.96799 -0.00003 0.00000 0.00011 0.00016 1.96814 A26 1.87898 0.00004 0.00000 0.00045 0.00049 1.87947 A27 1.91312 -0.00017 0.00000 -0.00211 -0.00222 1.91090 A28 1.90785 -0.00005 0.00000 -0.00055 -0.00059 1.90725 A29 1.94574 0.00016 0.00000 0.00280 0.00283 1.94857 A30 1.84488 0.00006 0.00000 -0.00083 -0.00079 1.84408 A31 1.96777 -0.00007 0.00000 -0.00020 -0.00021 1.96756 A32 1.91064 -0.00016 0.00000 0.00003 0.00000 1.91064 A33 1.88053 0.00008 0.00000 -0.00061 -0.00057 1.87996 A34 1.94659 0.00016 0.00000 0.00215 0.00216 1.94875 A35 1.90839 0.00001 0.00000 -0.00111 -0.00111 1.90728 A36 1.84468 -0.00002 0.00000 -0.00038 -0.00038 1.84430 A37 1.86935 -0.00017 0.00000 -0.00411 -0.00415 1.86519 A38 1.83756 0.00069 0.00000 0.02100 0.02109 1.85865 A39 2.24177 -0.00072 0.00000 -0.01928 -0.01955 2.22221 A40 1.90494 -0.00015 0.00000 -0.00144 -0.00160 1.90335 A41 1.99884 0.00044 0.00000 -0.00236 -0.00295 1.99589 A42 1.86552 -0.00017 0.00000 -0.00137 -0.00132 1.86420 A43 1.84250 0.00081 0.00000 0.02024 0.02028 1.86278 A44 2.24570 -0.00067 0.00000 -0.02230 -0.02278 2.22291 A45 1.90562 -0.00025 0.00000 -0.00215 -0.00245 1.90317 A46 2.00112 0.00048 0.00000 -0.00468 -0.00558 1.99554 A47 2.18405 0.00027 0.00000 -0.01401 -0.01405 2.16999 A48 1.86697 -0.00001 0.00000 -0.00026 -0.00063 1.86634 A49 1.86692 -0.00011 0.00000 0.00005 -0.00027 1.86665 A50 1.87609 0.00048 0.00000 -0.00135 -0.00180 1.87429 A51 1.91400 -0.00017 0.00000 0.00472 0.00483 1.91882 A52 1.91396 0.00002 0.00000 0.00166 0.00178 1.91574 A53 1.91522 -0.00009 0.00000 0.00271 0.00298 1.91820 A54 1.91391 0.00010 0.00000 0.00180 0.00182 1.91573 A55 1.92989 -0.00031 0.00000 -0.00928 -0.00935 1.92054 A56 1.78480 0.00015 0.00000 0.02277 0.02271 1.80751 D1 -0.07574 -0.00051 0.00000 -0.02045 -0.02042 -0.09617 D2 -2.78484 0.00011 0.00000 -0.00176 -0.00180 -2.78664 D3 1.75930 -0.00006 0.00000 -0.00111 -0.00110 1.75820 D4 1.33318 0.00015 0.00000 0.00730 0.00729 1.34048 D5 -2.97911 -0.00019 0.00000 -0.01508 -0.01501 -2.99412 D6 0.59499 0.00043 0.00000 0.00361 0.00360 0.59859 D7 -1.14406 0.00026 0.00000 0.00427 0.00430 -1.13976 D8 -1.57018 0.00047 0.00000 0.01267 0.01270 -1.55748 D9 -0.00069 -0.00001 0.00000 0.00044 0.00042 -0.00027 D10 -2.91079 0.00029 0.00000 0.01001 0.01002 -2.90077 D11 2.90422 -0.00035 0.00000 -0.00517 -0.00522 2.89900 D12 -0.00588 -0.00005 0.00000 0.00440 0.00438 -0.00150 D13 -0.56000 -0.00035 0.00000 -0.00620 -0.00619 -0.56619 D14 1.54585 -0.00040 0.00000 -0.00651 -0.00650 1.53935 D15 -2.73862 -0.00040 0.00000 -0.00832 -0.00831 -2.74692 D16 2.99803 0.00031 0.00000 0.01264 0.01263 3.01066 D17 -1.17930 0.00025 0.00000 0.01233 0.01231 -1.16699 D18 0.81941 0.00025 0.00000 0.01051 0.01051 0.82992 D19 1.22465 0.00038 0.00000 0.00057 0.00055 1.22521 D20 -2.95268 0.00033 0.00000 0.00026 0.00024 -2.95244 D21 -0.95396 0.00033 0.00000 -0.00156 -0.00157 -0.95553 D22 1.34269 0.00004 0.00000 -0.00591 -0.00592 1.33676 D23 -2.83465 -0.00001 0.00000 -0.00622 -0.00623 -2.84088 D24 -0.83593 -0.00001 0.00000 -0.00804 -0.00804 -0.84397 D25 0.99917 -0.00015 0.00000 -0.00758 -0.00761 0.99157 D26 3.02537 -0.00007 0.00000 -0.00109 -0.00123 3.02414 D27 3.12420 -0.00011 0.00000 -0.00567 -0.00558 3.11861 D28 -1.13279 -0.00003 0.00000 0.00083 0.00079 -1.13200 D29 -1.12380 -0.00009 0.00000 -0.00462 -0.00459 -1.12839 D30 0.90240 -0.00001 0.00000 0.00188 0.00178 0.90418 D31 2.97829 0.00024 0.00000 0.01541 0.01533 2.99362 D32 -0.58767 -0.00043 0.00000 -0.00905 -0.00901 -0.59668 D33 1.13972 -0.00028 0.00000 -0.00347 -0.00349 1.13624 D34 1.56698 -0.00044 0.00000 -0.01201 -0.01213 1.55485 D35 0.06975 0.00052 0.00000 0.02475 0.02469 0.09444 D36 2.78697 -0.00015 0.00000 0.00029 0.00035 2.78732 D37 -1.76882 0.00001 0.00000 0.00586 0.00587 -1.76294 D38 -1.34156 -0.00016 0.00000 -0.00267 -0.00277 -1.34434 D39 0.56083 0.00047 0.00000 0.00525 0.00523 0.56606 D40 2.73853 0.00051 0.00000 0.00792 0.00789 2.74641 D41 -1.54662 0.00044 0.00000 0.00716 0.00713 -1.53949 D42 -2.98940 -0.00020 0.00000 -0.01925 -0.01924 -3.00864 D43 -0.81171 -0.00017 0.00000 -0.01658 -0.01657 -0.82828 D44 1.18633 -0.00023 0.00000 -0.01734 -0.01733 1.16900 D45 -1.21371 -0.00024 0.00000 -0.00804 -0.00803 -1.22174 D46 0.96398 -0.00020 0.00000 -0.00537 -0.00537 0.95862 D47 2.96203 -0.00026 0.00000 -0.00613 -0.00612 2.95590 D48 -1.33838 0.00000 0.00000 0.00083 0.00083 -1.33755 D49 0.83931 0.00004 0.00000 0.00350 0.00349 0.84281 D50 2.83736 -0.00002 0.00000 0.00274 0.00274 2.84009 D51 -0.98144 0.00030 0.00000 0.00131 0.00125 -0.98019 D52 -3.00902 0.00027 0.00000 -0.00522 -0.00508 -3.01410 D53 -3.10738 0.00021 0.00000 -0.00025 -0.00038 -3.10776 D54 1.14823 0.00018 0.00000 -0.00679 -0.00671 1.14152 D55 1.14044 0.00026 0.00000 -0.00138 -0.00143 1.13902 D56 -0.88713 0.00023 0.00000 -0.00791 -0.00776 -0.89489 D57 -0.00209 -0.00008 0.00000 0.00171 0.00171 -0.00038 D58 -2.16000 0.00006 0.00000 0.00018 0.00021 -2.15980 D59 2.08936 -0.00001 0.00000 0.00006 0.00009 2.08946 D60 -2.09134 -0.00008 0.00000 0.00145 0.00139 -2.08995 D61 2.03392 0.00006 0.00000 -0.00009 -0.00011 2.03382 D62 0.00011 -0.00001 0.00000 -0.00021 -0.00022 -0.00012 D63 2.15862 -0.00021 0.00000 0.00116 0.00106 2.15968 D64 0.00070 -0.00007 0.00000 -0.00038 -0.00043 0.00026 D65 -2.03312 -0.00014 0.00000 -0.00049 -0.00055 -2.03367 D66 1.76564 -0.00001 0.00000 0.00646 0.00631 1.77195 D67 -0.42580 0.00005 0.00000 0.00586 0.00572 -0.42008 D68 -2.49705 -0.00001 0.00000 0.00553 0.00539 -2.49166 D69 -0.00926 -0.00008 0.00000 0.00354 0.00354 -0.00572 D70 -1.73154 -0.00001 0.00000 -0.03234 -0.03200 -1.76355 D71 1.97587 0.00066 0.00000 0.02536 0.02530 2.00117 D72 1.73108 -0.00008 0.00000 0.02562 0.02536 1.75644 D73 0.00879 -0.00002 0.00000 -0.01026 -0.01018 -0.00139 D74 -2.56698 0.00066 0.00000 0.04744 0.04713 -2.51986 D75 -1.99026 -0.00071 0.00000 -0.01812 -0.01813 -2.00839 D76 2.57064 -0.00065 0.00000 -0.05400 -0.05367 2.51697 D77 -0.00513 0.00003 0.00000 0.00370 0.00364 -0.00150 D78 -1.94500 0.00012 0.00000 0.02389 0.02394 -1.92105 D79 0.05665 0.00020 0.00000 0.02914 0.02920 0.08585 D80 2.70713 -0.00073 0.00000 -0.01419 -0.01429 2.69285 D81 1.95155 -0.00013 0.00000 -0.02726 -0.02723 1.92432 D82 -0.04851 -0.00023 0.00000 -0.03500 -0.03498 -0.08348 D83 -2.71147 0.00071 0.00000 0.02028 0.02048 -2.69099 D84 -1.23132 -0.00003 0.00000 -0.02314 -0.02321 -1.25453 D85 -0.08557 -0.00038 0.00000 -0.05021 -0.05028 -0.13585 D86 1.99567 -0.00030 0.00000 -0.04509 -0.04504 1.95063 D87 -2.16521 -0.00078 0.00000 -0.05251 -0.05241 -2.21762 D88 0.08252 0.00039 0.00000 0.05241 0.05246 0.13498 D89 -1.99794 0.00037 0.00000 0.04601 0.04604 -1.95189 D90 2.16219 0.00075 0.00000 0.05463 0.05457 2.21676 D91 -0.50379 -0.00042 0.00000 0.00965 0.00990 -0.49390 D92 1.55322 0.00000 0.00000 0.01243 0.01237 1.56560 D93 -2.61651 -0.00013 0.00000 0.01046 0.01056 -2.60595 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.065584 0.001800 NO RMS Displacement 0.016090 0.001200 NO Predicted change in Energy=-4.921760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118752 0.712540 -0.646910 2 1 0 2.684291 1.259076 -1.399146 3 6 0 1.171262 1.364956 0.126068 4 1 0 1.062992 2.444896 0.035959 5 6 0 2.124747 -0.696056 -0.654119 6 1 0 2.694739 -1.229858 -1.412117 7 6 0 1.184288 -1.365046 0.113312 8 1 0 1.085252 -2.444816 0.011546 9 6 0 0.719050 0.770563 1.444076 10 6 0 0.726713 -0.787833 1.437065 11 6 0 -0.736597 0.696018 -0.998098 12 6 0 -0.736569 -0.691662 -1.000969 13 1 0 1.401383 1.133221 2.225471 14 1 0 -0.267633 1.168620 1.705094 15 1 0 -0.256146 -1.198157 1.694207 16 1 0 1.412713 -1.150810 2.215123 17 1 0 -0.450577 1.350613 -1.803921 18 1 0 -0.451788 -1.343521 -1.809475 19 8 0 -1.818183 1.149238 -0.246032 20 8 0 -1.816933 -1.147748 -0.249223 21 6 0 -2.437955 -0.000370 0.324342 22 1 0 -2.293804 -0.002201 1.413443 23 1 0 -3.510390 -0.000630 0.086604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.385958 2.150987 0.000000 4 H 2.140560 2.468665 1.089088 0.000000 5 C 1.408627 2.165801 2.401165 3.386608 0.000000 6 H 2.165690 2.488989 3.379357 4.273563 1.088300 7 C 2.401567 3.379875 2.730063 3.812658 1.385988 8 H 3.386825 4.273850 3.812463 4.889824 2.140519 9 C 2.516894 3.490663 1.514907 2.214606 2.920510 10 C 2.920932 4.008246 2.559460 3.539310 2.517136 11 C 2.876912 3.490035 2.313256 2.714106 3.200543 12 C 3.201562 3.958055 3.023195 3.761866 2.882265 13 H 2.990344 3.847017 2.124653 2.574677 3.487341 14 H 3.381533 4.284664 2.145295 2.487057 3.842705 15 H 3.843401 4.924733 3.326575 4.214469 3.381626 16 H 3.487377 4.526301 3.278952 4.219024 2.991044 17 H 2.889163 3.162217 2.520997 2.621738 3.484708 18 H 3.490934 4.095958 3.703575 4.477978 2.896997 19 O 3.981315 4.649087 3.020228 3.171659 4.372453 20 O 4.371321 5.232222 3.922224 4.613285 3.988084 21 C 4.713295 5.549236 3.863920 4.280085 4.718010 22 H 4.922049 5.855161 3.941210 4.376509 4.927458 23 H 5.721354 6.493719 4.876910 5.186423 5.725998 6 7 8 9 10 6 H 0.000000 7 C 2.150970 0.000000 8 H 2.468479 1.089067 0.000000 9 C 4.007851 2.558946 3.539054 0.000000 10 C 3.490895 1.514883 2.215005 1.558430 0.000000 11 C 3.956574 3.028699 3.768733 2.844060 3.205168 12 C 3.497509 2.320509 2.723557 3.199246 2.845075 13 H 4.526473 3.278671 4.219449 1.098944 2.183395 14 H 4.923957 3.325855 4.213706 1.095502 2.210944 15 H 4.284621 2.145211 2.486937 2.211206 1.095673 16 H 3.847949 2.125014 2.576322 2.183428 1.098965 17 H 4.087218 3.704507 4.478835 3.500567 4.057456 18 H 3.173554 2.524742 2.625159 4.052876 3.498239 19 O 5.233194 3.932631 4.627472 3.072037 3.614077 20 O 4.659856 3.030839 3.189524 3.602554 3.072986 21 C 5.556211 3.876535 4.299551 3.437270 3.445776 22 H 5.863147 3.955353 4.398829 3.110530 3.121106 23 H 6.500830 4.889003 5.205727 4.508396 4.516246 11 12 13 14 15 11 C 0.000000 12 C 1.387682 0.000000 13 H 3.892750 4.279130 0.000000 14 H 2.783976 3.317126 1.748617 0.000000 15 H 3.326745 2.784119 2.909462 2.366830 0.000000 16 H 4.284285 3.895315 2.284083 2.909201 1.748910 17 H 1.076872 2.213008 4.439934 3.518490 4.332543 18 H 2.213406 1.076895 5.084219 4.323998 3.512150 19 O 1.393141 2.264670 4.058841 2.492283 3.422682 20 O 2.264379 1.392956 4.656661 3.403711 2.493094 21 C 2.264602 2.264740 4.431686 2.825476 2.841041 22 H 2.954308 2.954611 3.950061 2.358231 2.379325 23 H 3.058729 3.058500 5.475937 3.808166 3.822115 16 17 18 19 20 16 H 0.000000 17 H 5.087404 0.000000 18 H 4.439695 2.694139 0.000000 19 O 4.667569 2.082767 3.244262 0.000000 20 O 4.062466 3.244352 2.082387 2.296989 0.000000 21 C 4.441420 3.210035 3.209686 1.425146 1.425174 22 H 3.962356 3.947027 3.947070 2.075063 2.074643 23 H 5.485477 3.842186 3.841031 2.072777 2.072789 21 22 23 21 C 0.000000 22 H 1.098601 0.000000 23 H 1.098469 1.800163 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108605 0.717518 -0.715865 2 1 0 2.647130 1.268103 -1.484788 3 6 0 1.188028 1.365379 0.092647 4 1 0 1.075736 2.445610 0.011376 5 6 0 2.115585 -0.691022 -0.729816 6 1 0 2.659310 -1.220733 -1.509666 7 6 0 1.203004 -1.364520 0.066776 8 1 0 1.101434 -2.443912 -0.036491 9 6 0 0.782501 0.764449 1.422826 10 6 0 0.791286 -0.793889 1.408320 11 6 0 -0.757224 0.699642 -0.967514 12 6 0 -0.756075 -0.688008 -0.976825 13 1 0 1.491306 1.124213 2.181669 14 1 0 -0.194847 1.160272 1.719878 15 1 0 -0.181663 -1.206416 1.697614 16 1 0 1.504278 -1.159734 2.160333 17 1 0 -0.500009 1.358240 -1.779759 18 1 0 -0.499043 -1.335838 -1.797771 19 8 0 -1.812369 1.148266 -0.176157 20 8 0 -1.809211 -1.148678 -0.190050 21 6 0 -2.410896 -0.004602 0.410104 22 1 0 -2.228913 -0.011301 1.493507 23 1 0 -3.490957 -0.004882 0.209845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119926 1.0134678 0.9485396 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6281397958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004387 -0.003549 0.001313 Ang= 0.66 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488659466 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000101552 -0.000166494 0.000056741 2 1 -0.000013702 -0.000015431 -0.000016444 3 6 0.000411820 0.000081208 0.000202147 4 1 0.000080262 0.000011849 0.000069430 5 6 -0.000094221 0.000087540 0.000083908 6 1 -0.000012493 -0.000000606 -0.000011125 7 6 0.000469291 0.000082783 0.000202346 8 1 0.000042694 -0.000011804 0.000061283 9 6 0.000069866 -0.000081378 0.000197704 10 6 -0.000003589 0.000008249 0.000108147 11 6 -0.000486910 0.000054477 0.000108526 12 6 -0.000595865 -0.000079005 -0.000123844 13 1 -0.000007920 -0.000017303 -0.000046165 14 1 0.000030235 0.000033347 0.000001380 15 1 0.000059760 0.000084181 -0.000007145 16 1 -0.000001738 0.000006943 -0.000049569 17 1 -0.000131918 0.000004801 -0.000261890 18 1 -0.000027495 0.000020704 -0.000212237 19 8 -0.000167093 -0.000267200 0.000133031 20 8 -0.000142577 0.000177137 0.000144508 21 6 0.000182327 -0.000035950 -0.000580302 22 1 0.000172132 0.000016935 -0.000126964 23 1 0.000065582 0.000005018 0.000066534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595865 RMS 0.000171291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403520 RMS 0.000081204 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03675 0.00085 0.00095 0.00385 0.00468 Eigenvalues --- 0.01053 0.01109 0.01175 0.01246 0.01495 Eigenvalues --- 0.01554 0.01800 0.01984 0.02074 0.02305 Eigenvalues --- 0.02768 0.03103 0.03425 0.03731 0.03990 Eigenvalues --- 0.04296 0.04998 0.05479 0.05631 0.05839 Eigenvalues --- 0.06181 0.06367 0.06666 0.07148 0.07363 Eigenvalues --- 0.07555 0.08720 0.09234 0.09495 0.11640 Eigenvalues --- 0.11764 0.12185 0.14155 0.16795 0.16961 Eigenvalues --- 0.19442 0.22698 0.24835 0.25066 0.26632 Eigenvalues --- 0.27936 0.28679 0.29257 0.30057 0.30623 Eigenvalues --- 0.31386 0.31674 0.32923 0.34026 0.34317 Eigenvalues --- 0.35029 0.35080 0.35704 0.36160 0.36229 Eigenvalues --- 0.41839 0.43942 0.45217 Eigenvectors required to have negative eigenvalues: R12 R6 D74 D76 D80 1 0.50436 0.49799 -0.22300 0.22238 0.19220 D83 D72 D70 R7 R13 1 -0.19145 -0.17921 0.17387 0.16369 0.16203 RFO step: Lambda0=6.243785810D-06 Lambda=-2.36755279D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549005 RMS(Int)= 0.00004836 Iteration 2 RMS(Cart)= 0.00004686 RMS(Int)= 0.00002057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 -0.00003 -0.00003 2.05656 R2 2.61908 0.00003 0.00000 0.00130 0.00131 2.62039 R3 2.66192 -0.00014 0.00000 -0.00153 -0.00151 2.66041 R4 2.05808 0.00000 0.00000 -0.00002 -0.00002 2.05806 R5 2.86276 0.00001 0.00000 0.00049 0.00048 2.86324 R6 4.37142 0.00040 0.00000 -0.00160 -0.00161 4.36981 R7 4.76399 0.00031 0.00000 0.01047 0.01049 4.77448 R8 2.05659 0.00000 0.00000 0.00003 0.00003 2.05662 R9 2.61914 -0.00011 0.00000 0.00084 0.00085 2.61999 R10 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05803 R11 2.86271 0.00001 0.00000 0.00010 0.00007 2.86279 R12 4.38513 0.00035 0.00000 -0.00025 -0.00026 4.38487 R13 4.77107 0.00028 0.00000 0.00868 0.00866 4.77973 R14 2.94501 -0.00013 0.00000 -0.00042 -0.00045 2.94456 R15 2.07670 -0.00004 0.00000 -0.00017 -0.00017 2.07653 R16 2.07020 -0.00002 0.00000 -0.00005 -0.00008 2.07012 R17 2.07052 -0.00009 0.00000 -0.00021 -0.00021 2.07031 R18 2.07674 -0.00004 0.00000 -0.00013 -0.00013 2.07661 R19 2.62234 0.00005 0.00000 0.00251 0.00252 2.62486 R20 2.03499 0.00005 0.00000 0.00086 0.00086 2.03586 R21 2.63265 -0.00015 0.00000 -0.00023 -0.00020 2.63245 R22 2.03504 0.00002 0.00000 0.00071 0.00072 2.03576 R23 2.63230 -0.00014 0.00000 -0.00077 -0.00077 2.63153 R24 4.45641 0.00007 0.00000 -0.02211 -0.02210 4.43431 R25 2.69314 -0.00034 0.00000 -0.00148 -0.00149 2.69165 R26 2.69319 -0.00033 0.00000 -0.00124 -0.00123 2.69196 R27 2.07606 0.00002 0.00000 0.00035 0.00038 2.07644 R28 2.07581 -0.00008 0.00000 -0.00076 -0.00076 2.07505 A1 2.09943 0.00002 0.00000 0.00021 0.00021 2.09964 A2 2.09028 0.00000 0.00000 0.00034 0.00034 2.09063 A3 2.06745 -0.00002 0.00000 -0.00049 -0.00049 2.06696 A4 2.08128 0.00003 0.00000 -0.00044 -0.00045 2.08083 A5 2.09972 -0.00003 0.00000 -0.00149 -0.00151 2.09821 A6 1.72811 0.00002 0.00000 0.00117 0.00118 1.72930 A7 1.58095 0.00003 0.00000 0.00172 0.00173 1.58269 A8 2.01681 -0.00001 0.00000 -0.00072 -0.00072 2.01609 A9 1.73610 0.00001 0.00000 0.00232 0.00232 1.73841 A10 1.44884 0.00003 0.00000 0.00253 0.00254 1.45138 A11 1.63399 0.00001 0.00000 0.00263 0.00262 1.63660 A12 2.06212 -0.00001 0.00000 0.00186 0.00185 2.06396 A13 2.09010 -0.00002 0.00000 0.00033 0.00033 2.09043 A14 2.06798 0.00005 0.00000 -0.00003 -0.00003 2.06794 A15 2.09936 -0.00003 0.00000 -0.00017 -0.00017 2.09919 A16 2.08120 0.00000 0.00000 -0.00009 -0.00009 2.08110 A17 2.10005 0.00000 0.00000 -0.00063 -0.00062 2.09943 A18 1.72716 0.00003 0.00000 -0.00003 -0.00004 1.72713 A19 1.58470 0.00000 0.00000 -0.00200 -0.00199 1.58271 A20 2.01746 -0.00001 0.00000 -0.00072 -0.00074 2.01673 A21 1.73916 -0.00003 0.00000 0.00063 0.00063 1.73979 A22 1.44885 0.00001 0.00000 0.00276 0.00277 1.45162 A23 1.62983 0.00004 0.00000 0.00279 0.00278 1.63261 A24 2.05613 0.00002 0.00000 0.00280 0.00278 2.05892 A25 1.96814 0.00002 0.00000 -0.00036 -0.00035 1.96779 A26 1.87947 0.00002 0.00000 -0.00014 -0.00013 1.87934 A27 1.91090 -0.00008 0.00000 0.00004 0.00002 1.91092 A28 1.90725 -0.00003 0.00000 -0.00010 -0.00012 1.90714 A29 1.94857 0.00003 0.00000 0.00038 0.00037 1.94894 A30 1.84408 0.00005 0.00000 0.00021 0.00022 1.84430 A31 1.96756 -0.00001 0.00000 -0.00020 -0.00021 1.96735 A32 1.91064 0.00001 0.00000 0.00024 0.00024 1.91088 A33 1.87996 0.00001 0.00000 -0.00006 -0.00005 1.87991 A34 1.94875 0.00000 0.00000 0.00034 0.00035 1.94910 A35 1.90728 -0.00001 0.00000 -0.00011 -0.00011 1.90716 A36 1.84430 0.00001 0.00000 -0.00023 -0.00023 1.84407 A37 1.86519 -0.00004 0.00000 0.00048 0.00046 1.86566 A38 1.85865 0.00009 0.00000 0.00623 0.00626 1.86490 A39 2.22221 -0.00001 0.00000 -0.00417 -0.00419 2.21802 A40 1.90335 -0.00003 0.00000 -0.00151 -0.00155 1.90180 A41 1.99589 0.00005 0.00000 -0.00192 -0.00196 1.99393 A42 1.86420 -0.00005 0.00000 -0.00134 -0.00133 1.86287 A43 1.86278 0.00004 0.00000 0.00324 0.00324 1.86602 A44 2.22291 -0.00004 0.00000 -0.00315 -0.00314 2.21977 A45 1.90317 0.00000 0.00000 -0.00035 -0.00038 1.90280 A46 1.99554 0.00007 0.00000 -0.00035 -0.00034 1.99519 A47 2.16999 -0.00009 0.00000 -0.01159 -0.01159 2.15840 A48 1.86634 -0.00009 0.00000 -0.00056 -0.00064 1.86569 A49 1.86665 -0.00011 0.00000 -0.00106 -0.00114 1.86551 A50 1.87429 0.00025 0.00000 -0.00016 -0.00024 1.87405 A51 1.91882 -0.00015 0.00000 -0.00040 -0.00042 1.91840 A52 1.91574 -0.00001 0.00000 0.00040 0.00044 1.91618 A53 1.91820 -0.00011 0.00000 0.00009 0.00019 1.91839 A54 1.91573 -0.00003 0.00000 0.00020 0.00019 1.91592 A55 1.92054 0.00005 0.00000 -0.00013 -0.00015 1.92039 A56 1.80751 0.00021 0.00000 0.01598 0.01599 1.82350 D1 -0.09617 -0.00004 0.00000 -0.00266 -0.00266 -0.09883 D2 -2.78664 0.00000 0.00000 0.00416 0.00414 -2.78250 D3 1.75820 -0.00001 0.00000 0.00070 0.00070 1.75890 D4 1.34048 0.00001 0.00000 0.00125 0.00126 1.34174 D5 -2.99412 -0.00004 0.00000 -0.00298 -0.00299 -2.99711 D6 0.59859 0.00000 0.00000 0.00383 0.00382 0.60241 D7 -1.13976 -0.00001 0.00000 0.00038 0.00038 -1.13938 D8 -1.55748 0.00001 0.00000 0.00093 0.00093 -1.55654 D9 -0.00027 0.00000 0.00000 0.00026 0.00026 -0.00001 D10 -2.90077 -0.00001 0.00000 -0.00030 -0.00031 -2.90108 D11 2.89900 0.00001 0.00000 0.00057 0.00056 2.89956 D12 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00151 D13 -0.56619 0.00000 0.00000 -0.00536 -0.00536 -0.57154 D14 1.53935 -0.00002 0.00000 -0.00581 -0.00581 1.53355 D15 -2.74692 0.00001 0.00000 -0.00562 -0.00560 -2.75253 D16 3.01066 0.00003 0.00000 0.00113 0.00113 3.01179 D17 -1.16699 0.00001 0.00000 0.00068 0.00068 -1.16631 D18 0.82992 0.00004 0.00000 0.00088 0.00088 0.83080 D19 1.22521 0.00003 0.00000 -0.00267 -0.00266 1.22255 D20 -2.95244 0.00000 0.00000 -0.00312 -0.00311 -2.95555 D21 -0.95553 0.00003 0.00000 -0.00293 -0.00291 -0.95844 D22 1.33676 0.00001 0.00000 -0.00262 -0.00262 1.33414 D23 -2.84088 -0.00001 0.00000 -0.00307 -0.00307 -2.84395 D24 -0.84397 0.00002 0.00000 -0.00288 -0.00287 -0.84684 D25 0.99157 -0.00005 0.00000 -0.00307 -0.00307 0.98850 D26 3.02414 -0.00006 0.00000 -0.00156 -0.00157 3.02257 D27 3.11861 -0.00001 0.00000 -0.00252 -0.00251 3.11610 D28 -1.13200 -0.00002 0.00000 -0.00100 -0.00101 -1.13301 D29 -1.12839 -0.00002 0.00000 -0.00233 -0.00231 -1.13071 D30 0.90418 -0.00003 0.00000 -0.00081 -0.00082 0.90337 D31 2.99362 0.00003 0.00000 0.00160 0.00160 2.99522 D32 -0.59668 -0.00001 0.00000 -0.00221 -0.00221 -0.59889 D33 1.13624 0.00005 0.00000 0.00091 0.00090 1.13714 D34 1.55485 0.00002 0.00000 -0.00045 -0.00046 1.55439 D35 0.09444 0.00002 0.00000 0.00096 0.00096 0.09540 D36 2.78732 -0.00002 0.00000 -0.00285 -0.00285 2.78448 D37 -1.76294 0.00004 0.00000 0.00027 0.00026 -1.76268 D38 -1.34434 0.00000 0.00000 -0.00109 -0.00110 -1.34544 D39 0.56606 0.00000 0.00000 0.00031 0.00031 0.56636 D40 2.74641 0.00000 0.00000 0.00079 0.00079 2.74720 D41 -1.53949 0.00002 0.00000 0.00062 0.00061 -1.53887 D42 -3.00864 -0.00003 0.00000 -0.00322 -0.00321 -3.01185 D43 -0.82828 -0.00004 0.00000 -0.00273 -0.00273 -0.83101 D44 1.16900 -0.00002 0.00000 -0.00291 -0.00291 1.16610 D45 -1.22174 -0.00005 0.00000 -0.00123 -0.00123 -1.22297 D46 0.95862 -0.00006 0.00000 -0.00075 -0.00075 0.95787 D47 2.95590 -0.00004 0.00000 -0.00093 -0.00093 2.95498 D48 -1.33755 -0.00001 0.00000 0.00131 0.00132 -1.33624 D49 0.84281 -0.00002 0.00000 0.00180 0.00180 0.84460 D50 2.84009 0.00000 0.00000 0.00162 0.00162 2.84171 D51 -0.98019 -0.00002 0.00000 -0.00346 -0.00346 -0.98366 D52 -3.01410 -0.00001 0.00000 -0.00399 -0.00396 -3.01806 D53 -3.10776 -0.00003 0.00000 -0.00354 -0.00354 -3.11130 D54 1.14152 -0.00002 0.00000 -0.00406 -0.00404 1.13748 D55 1.13902 -0.00002 0.00000 -0.00350 -0.00349 1.13552 D56 -0.89489 0.00000 0.00000 -0.00403 -0.00399 -0.89888 D57 -0.00038 0.00001 0.00000 0.00315 0.00315 0.00278 D58 -2.15980 0.00000 0.00000 0.00272 0.00273 -2.15707 D59 2.08946 0.00000 0.00000 0.00287 0.00288 2.09233 D60 -2.08995 0.00000 0.00000 0.00363 0.00362 -2.08633 D61 2.03382 -0.00001 0.00000 0.00320 0.00320 2.03701 D62 -0.00012 -0.00001 0.00000 0.00335 0.00335 0.00323 D63 2.15968 -0.00006 0.00000 0.00322 0.00321 2.16289 D64 0.00026 -0.00007 0.00000 0.00279 0.00278 0.00305 D65 -2.03367 -0.00007 0.00000 0.00294 0.00293 -2.03074 D66 1.77195 -0.00009 0.00000 -0.00182 -0.00186 1.77009 D67 -0.42008 -0.00007 0.00000 -0.00165 -0.00170 -0.42178 D68 -2.49166 -0.00008 0.00000 -0.00186 -0.00189 -2.49355 D69 -0.00572 0.00003 0.00000 0.00348 0.00347 -0.00224 D70 -1.76355 0.00013 0.00000 -0.00016 -0.00015 -1.76370 D71 2.00117 0.00005 0.00000 0.00639 0.00638 2.00755 D72 1.75644 -0.00006 0.00000 0.01027 0.01025 1.76669 D73 -0.00139 0.00003 0.00000 0.00664 0.00663 0.00524 D74 -2.51986 -0.00005 0.00000 0.01318 0.01316 -2.50669 D75 -2.00839 -0.00004 0.00000 -0.00330 -0.00331 -2.01169 D76 2.51697 0.00005 0.00000 -0.00693 -0.00693 2.51004 D77 -0.00150 -0.00003 0.00000 -0.00038 -0.00040 -0.00189 D78 -1.92105 0.00000 0.00000 0.01124 0.01126 -1.90979 D79 0.08585 -0.00001 0.00000 0.01429 0.01430 0.10014 D80 2.69285 -0.00001 0.00000 0.00175 0.00175 2.69460 D81 1.92432 0.00000 0.00000 -0.01371 -0.01368 1.91064 D82 -0.08348 0.00005 0.00000 -0.01366 -0.01364 -0.09712 D83 -2.69099 0.00002 0.00000 -0.00695 -0.00693 -2.69791 D84 -1.25453 -0.00003 0.00000 -0.01027 -0.01031 -1.26484 D85 -0.13585 0.00001 0.00000 -0.02260 -0.02262 -0.15846 D86 1.95063 -0.00006 0.00000 -0.02281 -0.02277 1.92786 D87 -2.21762 -0.00010 0.00000 -0.02297 -0.02295 -2.24057 D88 0.13498 -0.00003 0.00000 0.02233 0.02233 0.15731 D89 -1.95189 0.00007 0.00000 0.02286 0.02288 -1.92902 D90 2.21676 0.00009 0.00000 0.02283 0.02282 2.23959 D91 -0.49390 -0.00006 0.00000 0.00974 0.00982 -0.48408 D92 1.56560 0.00009 0.00000 0.00936 0.00938 1.57498 D93 -2.60595 0.00002 0.00000 0.00959 0.00964 -2.59631 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.041197 0.001800 NO RMS Displacement 0.005492 0.001200 NO Predicted change in Energy=-8.787117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118961 0.711591 -0.645231 2 1 0 2.686684 1.257459 -1.396285 3 6 0 1.169645 1.365050 0.125864 4 1 0 1.064348 2.445365 0.036864 5 6 0 2.123771 -0.696213 -0.651483 6 1 0 2.695259 -1.231325 -1.407449 7 6 0 1.180781 -1.364069 0.114641 8 1 0 1.082123 -2.444012 0.014437 9 6 0 0.719300 0.771955 1.445389 10 6 0 0.723556 -0.786218 1.438282 11 6 0 -0.737005 0.697590 -0.999473 12 6 0 -0.736789 -0.691413 -1.005448 13 1 0 1.404711 1.132936 2.224737 14 1 0 -0.265664 1.172505 1.708900 15 1 0 -0.260020 -1.194718 1.695113 16 1 0 1.408453 -1.150604 2.216556 17 1 0 -0.455433 1.350724 -1.808652 18 1 0 -0.451155 -1.338954 -1.817623 19 8 0 -1.824311 1.146943 -0.253560 20 8 0 -1.821794 -1.148666 -0.261892 21 6 0 -2.433994 -0.003540 0.323911 22 1 0 -2.272004 -0.007288 1.410701 23 1 0 -3.509815 -0.004066 0.104000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088284 0.000000 3 C 1.386650 2.151724 0.000000 4 H 2.140896 2.469212 1.089077 0.000000 5 C 1.407826 2.165280 2.400715 3.386106 0.000000 6 H 2.165183 2.488824 3.379306 4.273636 1.088315 7 C 2.401239 3.379800 2.729165 3.812006 1.386437 8 H 3.386447 4.273832 3.811697 4.889461 2.140859 9 C 2.516622 3.490189 1.515163 2.214340 2.919748 10 C 2.920892 4.008148 2.559177 3.538818 2.517105 11 C 2.877885 3.491784 2.312402 2.715434 3.201222 12 C 3.202106 3.958664 3.023805 3.764290 2.882380 13 H 2.987374 3.843275 2.124712 2.573928 3.483601 14 H 3.382427 4.285528 2.145504 2.486927 3.843555 15 H 3.843276 4.924731 3.325492 4.213543 3.381934 16 H 3.487466 4.526065 3.279716 4.219059 2.990618 17 H 2.896471 3.170432 2.526546 2.629430 3.490169 18 H 3.490664 4.094499 3.703481 4.478497 2.898835 19 O 3.986519 4.654795 3.025774 3.180346 4.375262 20 O 4.374591 5.234754 3.926555 4.619104 3.990485 21 C 4.709570 5.547119 3.859855 4.279945 4.712156 22 H 4.901450 5.836723 3.921615 4.362818 4.904085 23 H 5.723341 6.499146 4.875685 5.189141 5.726003 6 7 8 9 10 6 H 0.000000 7 C 2.151284 0.000000 8 H 2.468720 1.089060 0.000000 9 C 4.007022 2.558603 3.538602 0.000000 10 C 3.490547 1.514923 2.214540 1.558194 0.000000 11 C 3.958231 3.028132 3.769204 2.846700 3.205865 12 C 3.497436 2.320374 2.724006 3.204409 2.848404 13 H 4.521949 3.276841 4.217114 1.098854 2.183033 14 H 4.925149 3.326871 4.215084 1.095460 2.210969 15 H 4.284963 2.145339 2.487319 2.211160 1.095563 16 H 3.846531 2.124958 2.574630 2.183086 1.098896 17 H 4.093262 3.707607 4.481936 3.507671 4.061910 18 H 3.174862 2.529326 2.632212 4.058712 3.505193 19 O 5.235851 3.933361 4.627542 3.081721 3.618158 20 O 4.660783 3.033748 3.191710 3.613966 3.082332 21 C 5.551063 3.868001 4.291242 3.435457 3.438682 22 H 5.840714 3.929675 4.374625 3.091330 3.095298 23 H 6.503352 4.883790 5.200698 4.504103 4.507050 11 12 13 14 15 11 C 0.000000 12 C 1.389015 0.000000 13 H 3.895126 4.283499 0.000000 14 H 2.789801 3.326234 1.748658 0.000000 15 H 3.327031 2.788127 2.910293 2.367270 0.000000 16 H 4.285050 3.897977 2.283558 2.908130 1.748614 17 H 1.077329 2.212379 4.446999 3.527173 4.335185 18 H 2.213275 1.077276 5.088728 4.333381 3.520887 19 O 1.393033 2.264419 4.070472 2.506249 3.424574 20 O 2.264829 1.392548 4.668979 3.419561 2.504222 21 C 2.263338 2.262934 4.431746 2.828946 2.832889 22 H 2.943130 2.943244 3.934590 2.346537 2.353499 23 H 3.065689 3.064799 5.472007 3.805856 3.809259 16 17 18 19 20 16 H 0.000000 17 H 5.092447 0.000000 18 H 4.446146 2.689696 0.000000 19 O 4.672361 2.081746 3.242149 0.000000 20 O 4.071511 3.241351 2.082103 2.295625 0.000000 21 C 4.434215 3.208825 3.209540 1.424358 1.424524 22 H 3.937300 3.938066 3.938387 2.074233 2.074368 23 H 5.474194 3.850057 3.850968 2.072098 2.072052 21 22 23 21 C 0.000000 22 H 1.098803 0.000000 23 H 1.098067 1.799904 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108916 0.711383 -0.721722 2 1 0 2.648025 1.257643 -1.493295 3 6 0 1.189652 1.364553 0.085197 4 1 0 1.081430 2.444967 0.001046 5 6 0 2.113010 -0.696418 -0.729199 6 1 0 2.655329 -1.231134 -1.506628 7 6 0 1.199432 -1.364560 0.071530 8 1 0 1.096691 -2.444397 -0.025676 9 6 0 0.789312 0.770599 1.420362 10 6 0 0.792770 -0.787569 1.411940 11 6 0 -0.758404 0.698535 -0.967750 12 6 0 -0.758884 -0.690463 -0.974763 13 1 0 1.503819 1.130778 2.173510 14 1 0 -0.184850 1.171255 1.721220 15 1 0 -0.180532 -1.195959 1.705467 16 1 0 1.506476 -1.152757 2.163493 17 1 0 -0.507404 1.352193 -1.786510 18 1 0 -0.504378 -1.337478 -1.797637 19 8 0 -1.816583 1.147660 -0.180931 20 8 0 -1.815158 -1.147942 -0.191061 21 6 0 -2.404387 -0.003070 0.418320 22 1 0 -2.201428 -0.007691 1.498207 23 1 0 -3.487752 -0.003096 0.239238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107063 1.0125934 0.9484103 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5316092042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001874 -0.000902 0.000510 Ang= 0.25 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668030 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000079251 0.000052033 0.000017698 2 1 -0.000014972 -0.000003071 -0.000012712 3 6 0.000142532 0.000040718 0.000062563 4 1 0.000000370 0.000001543 -0.000015192 5 6 -0.000073253 -0.000112693 0.000004254 6 1 -0.000009674 0.000001213 -0.000005950 7 6 0.000061202 0.000010101 0.000011292 8 1 0.000023500 -0.000002946 -0.000001612 9 6 0.000005067 -0.000022172 0.000043674 10 6 -0.000000839 0.000015027 0.000049954 11 6 -0.000119518 -0.000048026 -0.000131791 12 6 0.000100623 -0.000011050 -0.000154904 13 1 0.000013665 0.000016660 -0.000003739 14 1 -0.000027862 0.000015603 0.000026748 15 1 -0.000003398 0.000019923 0.000004420 16 1 0.000020072 -0.000006403 -0.000003212 17 1 0.000041704 -0.000017412 0.000018677 18 1 -0.000028725 0.000033852 0.000033331 19 8 -0.000053832 0.000077984 0.000130943 20 8 -0.000008035 -0.000067483 0.000087836 21 6 -0.000096229 0.000031996 -0.000054837 22 1 0.000075661 -0.000032979 -0.000098977 23 1 0.000031192 0.000007581 -0.000008465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154904 RMS 0.000055161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091411 RMS 0.000023084 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03644 0.00069 0.00131 0.00362 0.00460 Eigenvalues --- 0.01055 0.01109 0.01176 0.01245 0.01481 Eigenvalues --- 0.01543 0.01798 0.01986 0.02073 0.02307 Eigenvalues --- 0.02768 0.03103 0.03424 0.03734 0.03993 Eigenvalues --- 0.04299 0.05000 0.05482 0.05630 0.05838 Eigenvalues --- 0.06179 0.06365 0.06666 0.07147 0.07363 Eigenvalues --- 0.07551 0.08718 0.09234 0.09494 0.11639 Eigenvalues --- 0.11764 0.12179 0.14155 0.16794 0.16957 Eigenvalues --- 0.19434 0.22689 0.24832 0.25059 0.26629 Eigenvalues --- 0.27933 0.28677 0.29238 0.30057 0.30623 Eigenvalues --- 0.31384 0.31673 0.32923 0.34022 0.34316 Eigenvalues --- 0.35029 0.35080 0.35698 0.36159 0.36228 Eigenvalues --- 0.41837 0.43942 0.45217 Eigenvectors required to have negative eigenvalues: R12 R6 D76 D74 D83 1 0.50710 0.49939 0.21962 -0.21766 -0.19519 D80 D72 D70 R7 R13 1 0.19394 -0.17560 0.17397 0.16840 0.16620 RFO step: Lambda0=2.730755981D-07 Lambda=-2.29976234D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191205 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 0.00000 0.00000 0.00005 0.00005 2.05661 R2 2.62039 -0.00005 0.00000 -0.00028 -0.00028 2.62011 R3 2.66041 0.00006 0.00000 -0.00007 -0.00007 2.66034 R4 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R5 2.86324 0.00003 0.00000 -0.00023 -0.00023 2.86301 R6 4.36981 0.00007 0.00000 0.00823 0.00823 4.37804 R7 4.77448 0.00002 0.00000 0.00176 0.00176 4.77624 R8 2.05662 0.00000 0.00000 -0.00005 -0.00005 2.05657 R9 2.61999 -0.00009 0.00000 0.00051 0.00051 2.62050 R10 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R11 2.86279 0.00005 0.00000 0.00051 0.00051 2.86329 R12 4.38487 0.00003 0.00000 -0.01054 -0.01055 4.37432 R13 4.77973 0.00001 0.00000 -0.00156 -0.00156 4.77817 R14 2.94456 0.00000 0.00000 0.00000 0.00000 2.94456 R15 2.07653 0.00001 0.00000 0.00008 0.00008 2.07662 R16 2.07012 0.00002 0.00000 0.00021 0.00021 2.07033 R17 2.07031 0.00000 0.00000 -0.00005 -0.00005 2.07026 R18 2.07661 0.00001 0.00000 -0.00003 -0.00003 2.07658 R19 2.62486 0.00002 0.00000 0.00037 0.00037 2.62523 R20 2.03586 -0.00003 0.00000 -0.00020 -0.00020 2.03566 R21 2.63245 0.00009 0.00000 -0.00056 -0.00056 2.63189 R22 2.03576 -0.00006 0.00000 0.00010 0.00010 2.03585 R23 2.63153 0.00003 0.00000 0.00105 0.00105 2.63259 R24 4.43431 0.00002 0.00000 -0.00181 -0.00181 4.43250 R25 2.69165 -0.00002 0.00000 0.00025 0.00025 2.69189 R26 2.69196 0.00001 0.00000 -0.00026 -0.00026 2.69170 R27 2.07644 -0.00004 0.00000 -0.00020 -0.00020 2.07624 R28 2.07505 -0.00003 0.00000 -0.00021 -0.00021 2.07484 A1 2.09964 -0.00001 0.00000 -0.00036 -0.00036 2.09928 A2 2.09063 -0.00001 0.00000 -0.00013 -0.00013 2.09050 A3 2.06696 0.00001 0.00000 0.00069 0.00069 2.06764 A4 2.08083 0.00001 0.00000 0.00017 0.00016 2.08099 A5 2.09821 0.00000 0.00000 0.00075 0.00075 2.09896 A6 1.72930 -0.00004 0.00000 -0.00228 -0.00227 1.72702 A7 1.58269 -0.00003 0.00000 -0.00164 -0.00164 1.58105 A8 2.01609 0.00000 0.00000 0.00049 0.00049 2.01658 A9 1.73841 0.00000 0.00000 0.00040 0.00040 1.73881 A10 1.45138 0.00000 0.00000 0.00013 0.00013 1.45151 A11 1.63660 0.00002 0.00000 -0.00123 -0.00123 1.63537 A12 2.06396 0.00001 0.00000 -0.00158 -0.00158 2.06238 A13 2.09043 0.00000 0.00000 0.00010 0.00010 2.09052 A14 2.06794 0.00000 0.00000 -0.00077 -0.00077 2.06718 A15 2.09919 0.00000 0.00000 0.00032 0.00032 2.09950 A16 2.08110 -0.00001 0.00000 -0.00032 -0.00032 2.08078 A17 2.09943 0.00001 0.00000 -0.00108 -0.00108 2.09834 A18 1.72713 -0.00003 0.00000 0.00107 0.00107 1.72820 A19 1.58271 -0.00003 0.00000 0.00014 0.00014 1.58285 A20 2.01673 0.00001 0.00000 -0.00043 -0.00043 2.01629 A21 1.73979 0.00000 0.00000 -0.00028 -0.00028 1.73950 A22 1.45162 0.00000 0.00000 0.00016 0.00017 1.45179 A23 1.63261 0.00003 0.00000 0.00341 0.00341 1.63601 A24 2.05892 0.00001 0.00000 0.00384 0.00384 2.06276 A25 1.96779 0.00000 0.00000 -0.00027 -0.00027 1.96753 A26 1.87934 0.00000 0.00000 0.00018 0.00018 1.87952 A27 1.91092 -0.00001 0.00000 0.00015 0.00015 1.91107 A28 1.90714 0.00000 0.00000 0.00005 0.00005 1.90718 A29 1.94894 0.00000 0.00000 0.00003 0.00003 1.94897 A30 1.84430 0.00001 0.00000 -0.00012 -0.00012 1.84418 A31 1.96735 0.00000 0.00000 0.00018 0.00018 1.96753 A32 1.91088 0.00001 0.00000 0.00017 0.00017 1.91105 A33 1.87991 0.00000 0.00000 -0.00052 -0.00052 1.87939 A34 1.94910 -0.00001 0.00000 -0.00017 -0.00016 1.94893 A35 1.90716 0.00000 0.00000 0.00007 0.00007 1.90724 A36 1.84407 0.00000 0.00000 0.00025 0.00025 1.84432 A37 1.86566 -0.00001 0.00000 -0.00193 -0.00193 1.86373 A38 1.86490 -0.00002 0.00000 0.00022 0.00022 1.86512 A39 2.21802 0.00000 0.00000 0.00093 0.00092 2.21894 A40 1.90180 0.00002 0.00000 0.00095 0.00095 1.90275 A41 1.99393 0.00000 0.00000 0.00115 0.00115 1.99508 A42 1.86287 0.00001 0.00000 0.00197 0.00197 1.86484 A43 1.86602 -0.00002 0.00000 0.00047 0.00047 1.86650 A44 2.21977 0.00002 0.00000 -0.00171 -0.00172 2.21805 A45 1.90280 -0.00001 0.00000 -0.00106 -0.00106 1.90174 A46 1.99519 -0.00001 0.00000 -0.00144 -0.00146 1.99374 A47 2.15840 -0.00004 0.00000 -0.00215 -0.00215 2.15625 A48 1.86569 -0.00006 0.00000 -0.00054 -0.00055 1.86515 A49 1.86551 -0.00002 0.00000 -0.00006 -0.00006 1.86545 A50 1.87405 0.00007 0.00000 0.00017 0.00017 1.87421 A51 1.91840 -0.00003 0.00000 -0.00055 -0.00055 1.91785 A52 1.91618 -0.00001 0.00000 -0.00016 -0.00016 1.91602 A53 1.91839 -0.00006 0.00000 -0.00039 -0.00039 1.91799 A54 1.91592 0.00000 0.00000 0.00033 0.00033 1.91625 A55 1.92039 0.00003 0.00000 0.00059 0.00059 1.92098 A56 1.82350 0.00006 0.00000 0.00222 0.00222 1.82573 D1 -0.09883 0.00001 0.00000 0.00217 0.00217 -0.09666 D2 -2.78250 -0.00001 0.00000 -0.00141 -0.00141 -2.78390 D3 1.75890 -0.00002 0.00000 0.00127 0.00127 1.76016 D4 1.34174 -0.00001 0.00000 0.00139 0.00139 1.34312 D5 -2.99711 0.00001 0.00000 0.00129 0.00129 -2.99582 D6 0.60241 -0.00002 0.00000 -0.00229 -0.00229 0.60012 D7 -1.13938 -0.00002 0.00000 0.00038 0.00038 -1.13900 D8 -1.55654 -0.00001 0.00000 0.00050 0.00050 -1.55604 D9 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 D10 -2.90108 0.00000 0.00000 0.00157 0.00157 -2.89950 D11 2.89956 0.00001 0.00000 0.00083 0.00083 2.90039 D12 -0.00151 0.00000 0.00000 0.00242 0.00242 0.00091 D13 -0.57154 0.00002 0.00000 0.00344 0.00344 -0.56810 D14 1.53355 0.00002 0.00000 0.00346 0.00346 1.53700 D15 -2.75253 0.00003 0.00000 0.00348 0.00348 -2.74904 D16 3.01179 0.00000 0.00000 0.00008 0.00008 3.01186 D17 -1.16631 0.00000 0.00000 0.00009 0.00009 -1.16622 D18 0.83080 0.00001 0.00000 0.00012 0.00012 0.83092 D19 1.22255 -0.00001 0.00000 0.00016 0.00016 1.22271 D20 -2.95555 -0.00001 0.00000 0.00018 0.00018 -2.95537 D21 -0.95844 0.00000 0.00000 0.00021 0.00021 -0.95823 D22 1.33414 -0.00001 0.00000 0.00047 0.00047 1.33461 D23 -2.84395 -0.00001 0.00000 0.00049 0.00049 -2.84347 D24 -0.84684 0.00000 0.00000 0.00051 0.00051 -0.84633 D25 0.98850 -0.00001 0.00000 -0.00141 -0.00140 0.98710 D26 3.02257 0.00000 0.00000 -0.00114 -0.00114 3.02143 D27 3.11610 -0.00002 0.00000 -0.00179 -0.00179 3.11431 D28 -1.13301 -0.00001 0.00000 -0.00153 -0.00153 -1.13454 D29 -1.13071 -0.00001 0.00000 -0.00150 -0.00150 -1.13220 D30 0.90337 0.00000 0.00000 -0.00124 -0.00124 0.90213 D31 2.99522 0.00000 0.00000 0.00141 0.00141 2.99663 D32 -0.59889 0.00001 0.00000 -0.00325 -0.00325 -0.60214 D33 1.13714 0.00003 0.00000 0.00117 0.00117 1.13831 D34 1.55439 0.00001 0.00000 0.00112 0.00112 1.55551 D35 0.09540 0.00000 0.00000 0.00304 0.00304 0.09844 D36 2.78448 0.00001 0.00000 -0.00162 -0.00162 2.78285 D37 -1.76268 0.00002 0.00000 0.00280 0.00280 -1.75988 D38 -1.34544 0.00001 0.00000 0.00275 0.00275 -1.34269 D39 0.56636 -0.00001 0.00000 0.00434 0.00434 0.57070 D40 2.74720 -0.00002 0.00000 0.00438 0.00438 2.75158 D41 -1.53887 -0.00001 0.00000 0.00449 0.00449 -1.53439 D42 -3.01185 -0.00001 0.00000 -0.00012 -0.00012 -3.01197 D43 -0.83101 -0.00002 0.00000 -0.00008 -0.00008 -0.83109 D44 1.16610 -0.00001 0.00000 0.00003 0.00003 1.16613 D45 -1.22297 0.00001 0.00000 0.00120 0.00120 -1.22177 D46 0.95787 0.00000 0.00000 0.00124 0.00124 0.95911 D47 2.95498 0.00001 0.00000 0.00135 0.00135 2.95633 D48 -1.33624 0.00001 0.00000 0.00189 0.00189 -1.33434 D49 0.84460 0.00000 0.00000 0.00193 0.00193 0.84654 D50 2.84171 0.00001 0.00000 0.00204 0.00204 2.84376 D51 -0.98366 -0.00003 0.00000 -0.00203 -0.00203 -0.98569 D52 -3.01806 -0.00002 0.00000 -0.00201 -0.00200 -3.02007 D53 -3.11130 -0.00001 0.00000 -0.00193 -0.00193 -3.11323 D54 1.13748 0.00001 0.00000 -0.00190 -0.00190 1.13558 D55 1.13552 -0.00002 0.00000 -0.00220 -0.00220 1.13333 D56 -0.89888 -0.00001 0.00000 -0.00217 -0.00217 -0.90105 D57 0.00278 0.00000 0.00000 -0.00414 -0.00414 -0.00136 D58 -2.15707 0.00000 0.00000 -0.00437 -0.00437 -2.16144 D59 2.09233 0.00000 0.00000 -0.00463 -0.00463 2.08771 D60 -2.08633 0.00000 0.00000 -0.00423 -0.00423 -2.09056 D61 2.03701 0.00000 0.00000 -0.00446 -0.00446 2.03256 D62 0.00323 0.00000 0.00000 -0.00472 -0.00472 -0.00149 D63 2.16289 -0.00002 0.00000 -0.00412 -0.00412 2.15876 D64 0.00305 -0.00002 0.00000 -0.00435 -0.00435 -0.00131 D65 -2.03074 -0.00002 0.00000 -0.00461 -0.00461 -2.03535 D66 1.77009 -0.00005 0.00000 0.00216 0.00216 1.77224 D67 -0.42178 -0.00004 0.00000 0.00237 0.00237 -0.41941 D68 -2.49355 -0.00004 0.00000 0.00238 0.00237 -2.49118 D69 -0.00224 0.00001 0.00000 0.00148 0.00148 -0.00076 D70 -1.76370 0.00000 0.00000 -0.00506 -0.00506 -1.76876 D71 2.00755 -0.00001 0.00000 0.00254 0.00254 2.01009 D72 1.76669 -0.00002 0.00000 -0.00372 -0.00372 1.76298 D73 0.00524 -0.00003 0.00000 -0.01026 -0.01026 -0.00502 D74 -2.50669 -0.00004 0.00000 -0.00266 -0.00266 -2.50935 D75 -2.01169 0.00003 0.00000 0.00176 0.00176 -2.00993 D76 2.51004 0.00001 0.00000 -0.00479 -0.00478 2.50526 D77 -0.00189 0.00001 0.00000 0.00282 0.00282 0.00092 D78 -1.90979 -0.00001 0.00000 0.00120 0.00120 -1.90859 D79 0.10014 -0.00003 0.00000 -0.00046 -0.00046 0.09968 D80 2.69460 0.00001 0.00000 0.00416 0.00416 2.69875 D81 1.91064 0.00001 0.00000 -0.00201 -0.00201 1.90863 D82 -0.09712 0.00002 0.00000 -0.00403 -0.00403 -0.10116 D83 -2.69791 0.00000 0.00000 0.00262 0.00262 -2.69529 D84 -1.26484 -0.00003 0.00000 -0.00445 -0.00445 -1.26929 D85 -0.15846 0.00003 0.00000 -0.00202 -0.00202 -0.16049 D86 1.92786 -0.00002 0.00000 -0.00271 -0.00271 1.92515 D87 -2.24057 0.00000 0.00000 -0.00243 -0.00243 -2.24300 D88 0.15731 -0.00002 0.00000 0.00376 0.00376 0.16107 D89 -1.92902 0.00001 0.00000 0.00454 0.00454 -1.92447 D90 2.23959 0.00001 0.00000 0.00385 0.00385 2.24344 D91 -0.48408 0.00001 0.00000 0.00245 0.00245 -0.48162 D92 1.57498 0.00003 0.00000 0.00209 0.00209 1.57706 D93 -2.59631 0.00002 0.00000 0.00262 0.00262 -2.59369 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008661 0.001800 NO RMS Displacement 0.001911 0.001200 NO Predicted change in Energy=-1.013261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119014 0.711017 -0.644769 2 1 0 2.687106 1.256348 -1.395970 3 6 0 1.171949 1.366129 0.127423 4 1 0 1.067460 2.446452 0.037698 5 6 0 2.122116 -0.696752 -0.651508 6 1 0 2.692551 -1.232373 -1.407872 7 6 0 1.176881 -1.362922 0.113806 8 1 0 1.077540 -2.442879 0.014365 9 6 0 0.719448 0.773374 1.446224 10 6 0 0.723268 -0.784797 1.438875 11 6 0 -0.738036 0.697174 -1.000331 12 6 0 -0.734807 -0.692025 -1.005841 13 1 0 1.403746 1.134097 2.226731 14 1 0 -0.265878 1.174238 1.708368 15 1 0 -0.259717 -1.192896 1.698486 16 1 0 1.410477 -1.149550 2.214912 17 1 0 -0.453942 1.351374 -1.807627 18 1 0 -0.451544 -1.337772 -1.820339 19 8 0 -1.825479 1.145575 -0.254597 20 8 0 -1.821497 -1.150161 -0.264248 21 6 0 -2.433265 -0.005863 0.323292 22 1 0 -2.268340 -0.010068 1.409532 23 1 0 -3.509442 -0.006686 0.105689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088309 0.000000 3 C 1.386501 2.151390 0.000000 4 H 2.140855 2.468806 1.089067 0.000000 5 C 1.407789 2.165187 2.401048 3.386301 0.000000 6 H 2.165187 2.488755 3.379582 4.273680 1.088288 7 C 2.400891 3.379464 2.729089 3.811705 1.386708 8 H 3.386175 4.273642 3.811854 4.889397 2.140907 9 C 2.516928 3.490417 1.515042 2.214554 2.920484 10 C 2.920127 4.007403 2.558848 3.538748 2.516790 11 C 2.879123 3.492965 2.316759 2.719796 3.200809 12 C 3.200499 3.957000 3.025889 3.766587 2.878817 13 H 2.989335 3.845247 2.124774 2.574341 3.486019 14 H 3.382238 4.285297 2.145589 2.487460 3.843453 15 H 3.843708 4.925263 3.326637 4.214791 3.382567 16 H 3.484467 4.522897 3.277674 4.217719 2.987946 17 H 2.895237 3.169333 2.527480 2.630415 3.488195 18 H 3.491027 4.093980 3.706830 4.481075 2.898413 19 O 3.987493 4.656010 3.029712 3.185406 4.374382 20 O 4.374518 5.234461 3.930120 4.623080 3.988438 21 C 4.708959 5.546822 3.862420 4.283747 4.709464 22 H 4.897856 5.833618 3.920881 4.363941 4.898523 23 H 5.723443 6.499803 4.878577 5.193317 5.723983 6 7 8 9 10 6 H 0.000000 7 C 2.151698 0.000000 8 H 2.469077 1.089065 0.000000 9 C 4.007745 2.558973 3.538747 0.000000 10 C 3.490325 1.515190 2.214491 1.558193 0.000000 11 C 3.957040 3.025261 3.766412 2.848807 3.206458 12 C 3.492905 2.314793 2.718624 3.205445 2.848022 13 H 4.524548 3.278875 4.218498 1.098897 2.183099 14 H 4.924939 3.325862 4.214018 1.095572 2.211075 15 H 4.285662 2.145677 2.487363 2.211022 1.095537 16 H 3.843844 2.124792 2.574093 2.183126 1.098879 17 H 4.090962 3.703902 4.479000 3.506918 4.060643 18 H 3.172786 2.528501 2.631634 4.061847 3.508339 19 O 5.234241 3.929688 4.623512 3.083502 3.618051 20 O 4.657388 3.029598 3.186403 3.616919 3.083820 21 C 5.547543 3.862466 4.284884 3.436246 3.437290 22 H 5.834572 3.921564 4.365773 3.089014 3.090434 23 H 6.500607 4.878633 5.194591 4.504336 4.505405 11 12 13 14 15 11 C 0.000000 12 C 1.389214 0.000000 13 H 3.897700 4.284584 0.000000 14 H 2.790622 3.327125 1.748701 0.000000 15 H 3.329379 2.791051 2.908788 2.367162 0.000000 16 H 4.285358 3.896772 2.283687 2.909767 1.748750 17 H 1.077225 2.212967 4.446826 3.525474 4.336341 18 H 2.212577 1.077328 5.092251 4.335486 3.527026 19 O 1.392737 2.265107 4.072470 2.507271 3.425578 20 O 2.264587 1.393106 4.671724 3.422571 2.508646 21 C 2.262750 2.263221 4.432295 2.829954 2.832757 22 H 2.940997 2.941227 3.932066 2.345578 2.348859 23 H 3.065843 3.066560 5.471711 3.805768 3.808517 16 17 18 19 20 16 H 0.000000 17 H 5.090334 0.000000 18 H 4.448124 2.689178 0.000000 19 O 4.673060 2.082156 3.241337 0.000000 20 O 4.073315 3.241899 2.081680 2.295760 0.000000 21 C 4.434028 3.209459 3.208793 1.424489 1.424388 22 H 3.934559 3.936455 3.936447 2.073876 2.073890 23 H 5.473625 3.852427 3.851249 2.072014 2.072087 21 22 23 21 C 0.000000 22 H 1.098698 0.000000 23 H 1.097957 1.800098 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109622 0.704295 -0.726283 2 1 0 2.649291 1.245119 -1.501320 3 6 0 1.194072 1.364695 0.078717 4 1 0 1.088010 2.444786 -0.011956 5 6 0 2.110113 -0.703493 -0.726574 6 1 0 2.650120 -1.243636 -1.501822 7 6 0 1.193922 -1.364394 0.077642 8 1 0 1.089026 -2.444610 -0.012868 9 6 0 0.791675 0.778842 1.416702 10 6 0 0.792609 -0.779351 1.416475 11 6 0 -0.759015 0.694096 -0.971577 12 6 0 -0.758319 -0.695117 -0.970732 13 1 0 1.506106 1.141882 2.168610 14 1 0 -0.182161 1.182724 1.714695 15 1 0 -0.180336 -1.184437 1.715617 16 1 0 1.508567 -1.141804 2.167186 17 1 0 -0.505110 1.344055 -1.792247 18 1 0 -0.507691 -1.345122 -1.792507 19 8 0 -1.816202 1.147926 -0.186649 20 8 0 -1.816425 -1.147834 -0.185745 21 6 0 -2.403216 0.000279 0.419559 22 1 0 -2.196615 0.000759 1.498657 23 1 0 -3.486971 0.000443 0.243534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100202 1.0127193 0.9486786 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5304634048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002709 -0.000220 0.000578 Ang= 0.32 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668524 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000046400 -0.000006433 -0.000003263 2 1 0.000004074 -0.000003809 0.000001641 3 6 -0.000040460 0.000013883 -0.000009579 4 1 0.000020826 -0.000000221 0.000009505 5 6 -0.000100451 -0.000003971 -0.000017153 6 1 -0.000003186 -0.000003097 -0.000002283 7 6 0.000055008 0.000023212 0.000027366 8 1 -0.000012448 -0.000001781 -0.000015399 9 6 0.000002889 -0.000005600 0.000040054 10 6 -0.000010582 -0.000003652 -0.000008712 11 6 0.000133534 0.000030014 0.000024770 12 6 -0.000148489 0.000004196 -0.000047381 13 1 -0.000003016 0.000001626 0.000001762 14 1 0.000022329 0.000005226 -0.000007036 15 1 -0.000004635 0.000003304 0.000001708 16 1 0.000002333 -0.000002638 -0.000001885 17 1 -0.000058646 0.000008960 -0.000016401 18 1 0.000076187 0.000011187 0.000030168 19 8 0.000014796 -0.000021556 -0.000031486 20 8 0.000012326 -0.000013773 0.000049175 21 6 -0.000001865 -0.000027770 -0.000013621 22 1 -0.000010050 0.000003319 -0.000010780 23 1 0.000003125 -0.000010627 -0.000001169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148489 RMS 0.000034544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046376 RMS 0.000011318 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03626 0.00077 0.00136 0.00386 0.00490 Eigenvalues --- 0.01051 0.01125 0.01177 0.01256 0.01487 Eigenvalues --- 0.01539 0.01816 0.01996 0.02074 0.02303 Eigenvalues --- 0.02771 0.03103 0.03426 0.03731 0.03993 Eigenvalues --- 0.04291 0.04980 0.05479 0.05630 0.05837 Eigenvalues --- 0.06181 0.06366 0.06665 0.07146 0.07359 Eigenvalues --- 0.07563 0.08717 0.09234 0.09492 0.11639 Eigenvalues --- 0.11764 0.12182 0.14156 0.16796 0.16956 Eigenvalues --- 0.19433 0.22687 0.24832 0.25059 0.26632 Eigenvalues --- 0.27935 0.28676 0.29249 0.30058 0.30623 Eigenvalues --- 0.31383 0.31673 0.32923 0.34022 0.34318 Eigenvalues --- 0.35029 0.35080 0.35697 0.36159 0.36228 Eigenvalues --- 0.41836 0.43948 0.45216 Eigenvectors required to have negative eigenvalues: R12 R6 D76 D74 D83 1 0.50719 0.49754 0.22093 -0.21968 -0.19693 D80 D72 D70 R13 R7 1 0.19569 -0.17803 0.17435 0.16393 0.16393 RFO step: Lambda0=8.879459668D-13 Lambda=-7.70096217D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046116 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R2 2.62011 0.00002 0.00000 0.00018 0.00018 2.62028 R3 2.66034 0.00000 0.00000 -0.00004 -0.00004 2.66030 R4 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R5 2.86301 0.00002 0.00000 0.00017 0.00017 2.86318 R6 4.37804 0.00000 0.00000 -0.00258 -0.00258 4.37546 R7 4.77624 0.00001 0.00000 0.00028 0.00028 4.77653 R8 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R9 2.62050 -0.00005 0.00000 -0.00021 -0.00021 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86329 0.00000 0.00000 -0.00014 -0.00014 2.86316 R12 4.37432 -0.00001 0.00000 0.00242 0.00242 4.37675 R13 4.77817 -0.00003 0.00000 -0.00078 -0.00078 4.77740 R14 2.94456 0.00000 0.00000 -0.00001 -0.00001 2.94455 R15 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07659 R16 2.07033 -0.00001 0.00000 -0.00005 -0.00005 2.07028 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R19 2.62523 0.00000 0.00000 0.00002 0.00002 2.62526 R20 2.03566 0.00000 0.00000 0.00006 0.00006 2.03572 R21 2.63189 -0.00003 0.00000 0.00031 0.00031 2.63220 R22 2.03585 -0.00001 0.00000 -0.00009 -0.00008 2.03577 R23 2.63259 0.00000 0.00000 -0.00035 -0.00035 2.63224 R24 4.43250 0.00002 0.00000 0.00312 0.00312 4.43562 R25 2.69189 0.00002 0.00000 -0.00007 -0.00007 2.69182 R26 2.69170 -0.00003 0.00000 0.00005 0.00005 2.69175 R27 2.07624 0.00000 0.00000 -0.00004 -0.00004 2.07620 R28 2.07484 0.00000 0.00000 0.00002 0.00002 2.07486 A1 2.09928 0.00001 0.00000 0.00011 0.00011 2.09938 A2 2.09050 0.00001 0.00000 0.00004 0.00004 2.09054 A3 2.06764 -0.00002 0.00000 -0.00025 -0.00025 2.06740 A4 2.08099 0.00000 0.00000 -0.00018 -0.00018 2.08081 A5 2.09896 0.00000 0.00000 -0.00018 -0.00018 2.09878 A6 1.72702 -0.00001 0.00000 0.00045 0.00045 1.72747 A7 1.58105 0.00000 0.00000 0.00059 0.00059 1.58164 A8 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01643 A9 1.73881 0.00001 0.00000 0.00029 0.00029 1.73910 A10 1.45151 0.00000 0.00000 0.00012 0.00012 1.45163 A11 1.63537 0.00001 0.00000 0.00043 0.00043 1.63580 A12 2.06238 0.00000 0.00000 0.00038 0.00038 2.06276 A13 2.09052 -0.00001 0.00000 -0.00002 -0.00002 2.09050 A14 2.06718 0.00002 0.00000 0.00025 0.00025 2.06743 A15 2.09950 -0.00001 0.00000 -0.00013 -0.00013 2.09938 A16 2.08078 -0.00001 0.00000 0.00010 0.00010 2.08088 A17 2.09834 0.00001 0.00000 0.00035 0.00035 2.09869 A18 1.72820 -0.00001 0.00000 -0.00079 -0.00079 1.72741 A19 1.58285 -0.00002 0.00000 -0.00099 -0.00099 1.58186 A20 2.01629 0.00000 0.00000 0.00016 0.00016 2.01645 A21 1.73950 -0.00001 0.00000 -0.00020 -0.00020 1.73931 A22 1.45179 -0.00001 0.00000 -0.00007 -0.00007 1.45171 A23 1.63601 0.00001 0.00000 -0.00034 -0.00034 1.63567 A24 2.06276 0.00001 0.00000 -0.00025 -0.00025 2.06251 A25 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A26 1.87952 0.00000 0.00000 -0.00001 -0.00001 1.87952 A27 1.91107 -0.00001 0.00000 -0.00011 -0.00011 1.91096 A28 1.90718 0.00000 0.00000 0.00007 0.00007 1.90726 A29 1.94897 0.00000 0.00000 -0.00001 -0.00001 1.94896 A30 1.84418 0.00000 0.00000 0.00007 0.00007 1.84426 A31 1.96753 0.00000 0.00000 0.00000 0.00000 1.96753 A32 1.91105 0.00000 0.00000 0.00001 0.00001 1.91106 A33 1.87939 0.00000 0.00000 0.00002 0.00002 1.87941 A34 1.94893 0.00000 0.00000 0.00002 0.00002 1.94895 A35 1.90724 0.00000 0.00000 -0.00001 -0.00001 1.90723 A36 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A37 1.86373 0.00000 0.00000 0.00072 0.00072 1.86445 A38 1.86512 0.00001 0.00000 0.00045 0.00045 1.86558 A39 2.21894 0.00002 0.00000 -0.00042 -0.00043 2.21852 A40 1.90275 -0.00002 0.00000 -0.00052 -0.00052 1.90223 A41 1.99508 -0.00001 0.00000 -0.00064 -0.00064 1.99444 A42 1.86484 -0.00001 0.00000 -0.00072 -0.00072 1.86412 A43 1.86650 -0.00002 0.00000 -0.00056 -0.00056 1.86593 A44 2.21805 -0.00002 0.00000 0.00050 0.00050 2.21855 A45 1.90174 0.00002 0.00000 0.00054 0.00054 1.90228 A46 1.99374 0.00001 0.00000 0.00074 0.00074 1.99447 A47 2.15625 -0.00002 0.00000 -0.00030 -0.00030 2.15595 A48 1.86515 0.00001 0.00000 0.00021 0.00021 1.86535 A49 1.86545 -0.00002 0.00000 -0.00012 -0.00012 1.86533 A50 1.87421 0.00001 0.00000 0.00005 0.00005 1.87426 A51 1.91785 -0.00001 0.00000 0.00000 0.00000 1.91785 A52 1.91602 0.00001 0.00000 0.00011 0.00011 1.91614 A53 1.91799 0.00000 0.00000 -0.00008 -0.00008 1.91791 A54 1.91625 -0.00001 0.00000 -0.00008 -0.00008 1.91617 A55 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A56 1.82573 0.00002 0.00000 -0.00060 -0.00060 1.82512 D1 -0.09666 -0.00001 0.00000 -0.00090 -0.00090 -0.09756 D2 -2.78390 0.00000 0.00000 0.00041 0.00041 -2.78350 D3 1.76016 0.00000 0.00000 -0.00034 -0.00034 1.75983 D4 1.34312 0.00000 0.00000 -0.00041 -0.00041 1.34271 D5 -2.99582 0.00000 0.00000 -0.00047 -0.00047 -2.99629 D6 0.60012 0.00000 0.00000 0.00083 0.00083 0.60095 D7 -1.13900 0.00000 0.00000 0.00009 0.00009 -1.13891 D8 -1.55604 0.00000 0.00000 0.00002 0.00002 -1.55602 D9 -0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00012 D10 -2.89950 -0.00001 0.00000 -0.00057 -0.00057 -2.90007 D11 2.90039 0.00000 0.00000 -0.00051 -0.00051 2.89988 D12 0.00091 -0.00001 0.00000 -0.00098 -0.00098 -0.00007 D13 -0.56810 0.00000 0.00000 -0.00091 -0.00091 -0.56901 D14 1.53700 0.00000 0.00000 -0.00084 -0.00084 1.53617 D15 -2.74904 0.00001 0.00000 -0.00081 -0.00081 -2.74985 D16 3.01186 0.00001 0.00000 0.00035 0.00035 3.01222 D17 -1.16622 0.00001 0.00000 0.00043 0.00043 -1.16579 D18 0.83092 0.00001 0.00000 0.00046 0.00046 0.83138 D19 1.22271 -0.00001 0.00000 -0.00016 -0.00016 1.22255 D20 -2.95537 -0.00001 0.00000 -0.00008 -0.00008 -2.95545 D21 -0.95823 -0.00001 0.00000 -0.00006 -0.00006 -0.95829 D22 1.33461 0.00000 0.00000 0.00008 0.00008 1.33470 D23 -2.84347 0.00000 0.00000 0.00016 0.00016 -2.84331 D24 -0.84633 0.00000 0.00000 0.00019 0.00019 -0.84614 D25 0.98710 0.00000 0.00000 -0.00027 -0.00027 0.98683 D26 3.02143 -0.00001 0.00000 -0.00030 -0.00030 3.02113 D27 3.11431 0.00001 0.00000 -0.00025 -0.00025 3.11406 D28 -1.13454 -0.00001 0.00000 -0.00027 -0.00027 -1.13482 D29 -1.13220 0.00001 0.00000 -0.00026 -0.00026 -1.13247 D30 0.90213 -0.00001 0.00000 -0.00029 -0.00029 0.90184 D31 2.99663 0.00000 0.00000 -0.00038 -0.00038 2.99625 D32 -0.60214 0.00001 0.00000 0.00113 0.00113 -0.60101 D33 1.13831 0.00002 0.00000 0.00032 0.00032 1.13864 D34 1.55551 0.00002 0.00000 0.00026 0.00026 1.55577 D35 0.09844 -0.00001 0.00000 -0.00088 -0.00088 0.09756 D36 2.78285 0.00000 0.00000 0.00063 0.00063 2.78349 D37 -1.75988 0.00001 0.00000 -0.00017 -0.00017 -1.76005 D38 -1.34269 0.00000 0.00000 -0.00023 -0.00023 -1.34292 D39 0.57070 -0.00001 0.00000 -0.00120 -0.00120 0.56950 D40 2.75158 -0.00001 0.00000 -0.00116 -0.00116 2.75042 D41 -1.53439 -0.00001 0.00000 -0.00120 -0.00120 -1.53558 D42 -3.01197 0.00000 0.00000 0.00024 0.00024 -3.01173 D43 -0.83109 0.00000 0.00000 0.00028 0.00028 -0.83081 D44 1.16613 0.00000 0.00000 0.00024 0.00024 1.16637 D45 -1.22177 0.00000 0.00000 -0.00012 -0.00012 -1.22189 D46 0.95911 0.00000 0.00000 -0.00009 -0.00009 0.95903 D47 2.95633 0.00000 0.00000 -0.00013 -0.00013 2.95621 D48 -1.33434 0.00000 0.00000 0.00011 0.00011 -1.33423 D49 0.84654 0.00000 0.00000 0.00015 0.00015 0.84668 D50 2.84376 0.00000 0.00000 0.00011 0.00011 2.84386 D51 -0.98569 0.00000 0.00000 -0.00042 -0.00042 -0.98611 D52 -3.02007 -0.00002 0.00000 -0.00042 -0.00042 -3.02048 D53 -3.11323 0.00001 0.00000 -0.00023 -0.00023 -3.11346 D54 1.13558 -0.00001 0.00000 -0.00022 -0.00022 1.13535 D55 1.13333 0.00001 0.00000 -0.00028 -0.00028 1.13305 D56 -0.90105 -0.00001 0.00000 -0.00027 -0.00027 -0.90133 D57 -0.00136 0.00000 0.00000 0.00103 0.00103 -0.00034 D58 -2.16144 0.00000 0.00000 0.00100 0.00100 -2.16044 D59 2.08771 0.00000 0.00000 0.00104 0.00104 2.08875 D60 -2.09056 0.00000 0.00000 0.00100 0.00100 -2.08956 D61 2.03256 0.00000 0.00000 0.00096 0.00096 2.03352 D62 -0.00149 0.00000 0.00000 0.00101 0.00101 -0.00047 D63 2.15876 -0.00001 0.00000 0.00087 0.00087 2.15963 D64 -0.00131 -0.00001 0.00000 0.00084 0.00084 -0.00047 D65 -2.03535 -0.00001 0.00000 0.00088 0.00088 -2.03447 D66 1.77224 0.00000 0.00000 -0.00069 -0.00069 1.77155 D67 -0.41941 0.00000 0.00000 -0.00059 -0.00059 -0.42000 D68 -2.49118 0.00000 0.00000 -0.00072 -0.00072 -2.49189 D69 -0.00076 0.00000 0.00000 0.00041 0.00041 -0.00036 D70 -1.76876 0.00002 0.00000 0.00288 0.00288 -1.76588 D71 2.01009 -0.00002 0.00000 -0.00036 -0.00036 2.00973 D72 1.76298 0.00002 0.00000 0.00267 0.00267 1.76564 D73 -0.00502 0.00005 0.00000 0.00514 0.00514 0.00012 D74 -2.50935 0.00001 0.00000 0.00190 0.00190 -2.50745 D75 -2.00993 -0.00001 0.00000 -0.00024 -0.00024 -2.01017 D76 2.50526 0.00002 0.00000 0.00223 0.00224 2.50749 D77 0.00092 -0.00002 0.00000 -0.00101 -0.00101 -0.00008 D78 -1.90859 0.00002 0.00000 -0.00051 -0.00051 -1.90910 D79 0.09968 0.00001 0.00000 0.00031 0.00031 0.09999 D80 2.69875 0.00000 0.00000 -0.00210 -0.00210 2.69665 D81 1.90863 0.00002 0.00000 0.00043 0.00043 1.90906 D82 -0.10116 0.00002 0.00000 0.00130 0.00130 -0.09986 D83 -2.69529 0.00000 0.00000 -0.00140 -0.00140 -2.69669 D84 -1.26929 0.00001 0.00000 0.00049 0.00049 -1.26880 D85 -0.16049 0.00000 0.00000 0.00047 0.00047 -0.16002 D86 1.92515 0.00000 0.00000 0.00041 0.00041 1.92555 D87 -2.24300 0.00000 0.00000 0.00048 0.00048 -2.24252 D88 0.16107 -0.00001 0.00000 -0.00111 -0.00111 0.15997 D89 -1.92447 -0.00001 0.00000 -0.00110 -0.00110 -1.92557 D90 2.24344 0.00000 0.00000 -0.00099 -0.00099 2.24245 D91 -0.48162 0.00000 0.00000 -0.00010 -0.00010 -0.48172 D92 1.57706 0.00000 0.00000 -0.00008 -0.00008 1.57698 D93 -2.59369 -0.00001 0.00000 -0.00024 -0.00024 -2.59393 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002383 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-3.850395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118953 0.710906 -0.645002 2 1 0 2.686949 1.256143 -1.396328 3 6 0 1.171580 1.365932 0.127053 4 1 0 1.067468 2.446314 0.037555 5 6 0 2.121914 -0.696845 -0.651604 6 1 0 2.692108 -1.232582 -1.408083 7 6 0 1.177388 -1.363104 0.114309 8 1 0 1.077760 -2.443018 0.014682 9 6 0 0.719747 0.773359 1.446266 10 6 0 0.723320 -0.784807 1.439064 11 6 0 -0.737544 0.697645 -0.999750 12 6 0 -0.735173 -0.691564 -1.006115 13 1 0 1.404518 1.134123 2.226322 14 1 0 -0.265382 1.174383 1.708796 15 1 0 -0.259837 -1.192751 1.698323 16 1 0 1.410133 -1.149594 2.215453 17 1 0 -0.454971 1.351821 -1.807643 18 1 0 -0.450283 -1.337386 -1.819926 19 8 0 -1.825334 1.145625 -0.253961 20 8 0 -1.821351 -1.150139 -0.264389 21 6 0 -2.433507 -0.005982 0.323086 22 1 0 -2.269298 -0.010598 1.409411 23 1 0 -3.509551 -0.006845 0.104779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088298 0.000000 3 C 1.386594 2.151531 0.000000 4 H 2.140828 2.468855 1.089070 0.000000 5 C 1.407769 2.165188 2.400935 3.386185 0.000000 6 H 2.165167 2.488758 3.379486 4.273594 1.088300 7 C 2.400961 3.379534 2.729072 3.811776 1.386598 8 H 3.386223 4.273667 3.811763 4.889397 2.140869 9 C 2.516958 3.490459 1.515130 2.214533 2.920382 10 C 2.920322 4.007588 2.558905 3.538759 2.516882 11 C 2.878472 3.492327 2.315394 2.718808 3.200361 12 C 3.200525 3.956861 3.025404 3.766303 2.879002 13 H 2.988985 3.844881 2.124836 2.574131 3.485622 14 H 3.382341 4.285410 2.145568 2.487438 3.843458 15 H 3.843660 4.925189 3.326365 4.214580 3.382428 16 H 3.485124 4.523581 3.278139 4.217964 2.988583 17 H 2.896134 3.170173 2.527630 2.630683 3.489096 18 H 3.489545 4.092439 3.705280 4.479977 2.896803 19 O 3.987392 4.655955 3.029060 3.185134 4.374195 20 O 4.374283 5.234142 3.929565 4.622870 3.988077 21 C 4.709142 5.546928 3.862283 4.283936 4.709477 22 H 4.898769 5.834483 3.921597 4.364908 4.899129 23 H 5.723408 6.499621 4.878320 5.193420 5.723777 6 7 8 9 10 6 H 0.000000 7 C 2.151532 0.000000 8 H 2.468914 1.089067 0.000000 9 C 4.007657 2.558909 3.538741 0.000000 10 C 3.490398 1.515118 2.214533 1.558187 0.000000 11 C 3.956644 3.025686 3.766718 2.848232 3.206182 12 C 3.492927 2.316075 2.719622 3.205770 2.848648 13 H 4.524167 3.278465 4.218301 1.098886 2.183140 14 H 4.924954 3.326081 4.214219 1.095546 2.211044 15 H 4.285478 2.145632 2.487364 2.211041 1.095550 16 H 3.844524 2.124751 2.574259 2.183124 1.098891 17 H 4.091808 3.705308 4.480060 3.507492 4.061362 18 H 3.170997 2.528090 2.631183 4.061062 3.507664 19 O 5.234038 3.930100 4.623687 3.083308 3.617809 20 O 4.656839 3.030050 3.186575 3.617093 3.083922 21 C 5.547380 3.863150 4.285236 3.436846 3.437664 22 H 5.834987 3.922526 4.366318 3.090362 3.091285 23 H 6.500136 4.879234 5.194851 4.505027 4.505856 11 12 13 14 15 11 C 0.000000 12 C 1.389225 0.000000 13 H 3.896984 4.284864 0.000000 14 H 2.790419 3.327642 1.748720 0.000000 15 H 3.328873 2.791257 2.909158 2.367164 0.000000 16 H 4.285130 3.897516 2.283750 2.909454 1.748738 17 H 1.077259 2.212777 4.447243 3.526014 4.336441 18 H 2.212817 1.077283 5.091245 4.335326 3.526367 19 O 1.392901 2.264829 4.072331 2.507328 3.424937 20 O 2.264883 1.392922 4.672016 3.423142 2.508462 21 C 2.263023 2.262993 4.433123 2.830939 2.832762 22 H 2.941417 2.941432 3.933784 2.347231 2.349232 23 H 3.065993 3.065958 5.472735 3.806941 3.808727 16 17 18 19 20 16 H 0.000000 17 H 5.091267 0.000000 18 H 4.447550 2.689239 0.000000 19 O 4.672717 2.081908 3.241660 0.000000 20 O 4.073342 3.241671 2.081967 2.295791 0.000000 21 C 4.434239 3.209087 3.209099 1.424449 1.424415 22 H 3.935128 3.936675 3.936725 2.073828 2.073841 23 H 5.473949 3.851467 3.851487 2.072068 2.072058 21 22 23 21 C 0.000000 22 H 1.098675 0.000000 23 H 1.097966 1.800085 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109462 0.704694 -0.726211 2 1 0 2.648991 1.245820 -1.501120 3 6 0 1.193520 1.364562 0.078939 4 1 0 1.087738 2.444742 -0.011046 5 6 0 2.109957 -0.703075 -0.726983 6 1 0 2.649787 -1.242938 -1.502566 7 6 0 1.194548 -1.364509 0.077495 8 1 0 1.089466 -2.444654 -0.013669 9 6 0 0.791839 0.778259 1.417042 10 6 0 0.792685 -0.779928 1.416283 11 6 0 -0.758585 0.694904 -0.970773 12 6 0 -0.758641 -0.694321 -0.971363 13 1 0 1.506676 1.141075 2.168655 14 1 0 -0.181831 1.182075 1.715573 15 1 0 -0.180410 -1.185088 1.714882 16 1 0 1.508283 -1.142674 2.167213 17 1 0 -0.506272 1.345227 -1.791690 18 1 0 -0.506282 -1.344012 -1.792798 19 8 0 -1.816176 1.147862 -0.185595 20 8 0 -1.816202 -1.147929 -0.186483 21 6 0 -2.403508 -0.000282 0.419270 22 1 0 -2.197639 -0.000669 1.498485 23 1 0 -3.487153 -0.000190 0.242516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099951 1.0127251 0.9486876 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5309986152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 -0.000006 -0.000039 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668941 A.U. after 7 cycles NFock= 7 Conv=0.89D-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 -0.000000166 -0.000002092 0.000005759 2 1 0.000000088 -0.000000831 -0.000000550 3 6 0.000001771 0.000006330 0.000007742 4 1 0.000000501 -0.000000058 0.000001586 5 6 -0.000025851 -0.000012120 -0.000013664 6 1 0.000001484 -0.000000739 0.000001649 7 6 0.000008419 0.000007399 0.000005428 8 1 0.000001787 -0.000000025 -0.000003771 9 6 0.000001783 0.000000283 0.000001678 10 6 0.000001136 -0.000000960 0.000006239 11 6 -0.000014838 -0.000013228 -0.000002237 12 6 0.000002944 -0.000005416 -0.000013918 13 1 0.000001594 0.000000995 -0.000002161 14 1 0.000006390 0.000002984 0.000003813 15 1 -0.000000211 0.000002589 -0.000002381 16 1 -0.000002794 -0.000001101 0.000002224 17 1 0.000004484 0.000002394 -0.000007139 18 1 0.000003329 0.000003819 0.000012766 19 8 -0.000008500 0.000001039 0.000008862 20 8 0.000025631 0.000001824 -0.000005596 21 6 0.000000121 0.000013170 -0.000006086 22 1 -0.000009505 -0.000005305 0.000001318 23 1 0.000000405 -0.000000949 -0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025851 RMS 0.000007168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018326 RMS 0.000003322 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03608 0.00065 0.00120 0.00358 0.00544 Eigenvalues --- 0.01044 0.01134 0.01177 0.01256 0.01494 Eigenvalues --- 0.01539 0.01798 0.01990 0.02074 0.02286 Eigenvalues --- 0.02764 0.03104 0.03423 0.03726 0.03979 Eigenvalues --- 0.04288 0.04941 0.05455 0.05627 0.05836 Eigenvalues --- 0.06173 0.06367 0.06664 0.07147 0.07353 Eigenvalues --- 0.07571 0.08717 0.09234 0.09491 0.11639 Eigenvalues --- 0.11764 0.12182 0.14155 0.16798 0.16956 Eigenvalues --- 0.19433 0.22685 0.24832 0.25058 0.26632 Eigenvalues --- 0.27936 0.28675 0.29257 0.30058 0.30622 Eigenvalues --- 0.31384 0.31672 0.32923 0.34019 0.34317 Eigenvalues --- 0.35029 0.35080 0.35697 0.36159 0.36228 Eigenvalues --- 0.41836 0.43942 0.45211 Eigenvectors required to have negative eigenvalues: R12 R6 D76 D74 D83 1 0.50908 0.49439 0.22462 -0.21816 -0.20041 D80 D70 D72 R7 R13 1 0.19472 0.17876 -0.17578 0.16190 0.16121 RFO step: Lambda0=5.356741266D-10 Lambda=-1.13003040D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063641 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.62028 0.00000 0.00000 0.00002 0.00002 2.62030 R3 2.66030 0.00000 0.00000 -0.00001 -0.00001 2.66028 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.86318 0.00000 0.00000 0.00001 0.00001 2.86319 R6 4.37546 0.00000 0.00000 -0.00047 -0.00047 4.37499 R7 4.77653 0.00001 0.00000 -0.00027 -0.00027 4.77626 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.62029 -0.00002 0.00000 -0.00003 -0.00003 2.62026 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86316 0.00001 0.00000 -0.00002 -0.00002 2.86313 R12 4.37675 0.00000 0.00000 0.00033 0.00033 4.37708 R13 4.77740 -0.00001 0.00000 0.00008 0.00008 4.77748 R14 2.94455 0.00000 0.00000 0.00000 0.00000 2.94454 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.62526 0.00000 0.00000 -0.00004 -0.00004 2.62522 R20 2.03572 0.00000 0.00000 0.00003 0.00003 2.03576 R21 2.63220 0.00001 0.00000 0.00006 0.00006 2.63226 R22 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R23 2.63224 -0.00002 0.00000 -0.00011 -0.00011 2.63213 R24 4.43562 0.00001 0.00000 0.00664 0.00664 4.44226 R25 2.69182 -0.00001 0.00000 -0.00010 -0.00010 2.69172 R26 2.69175 0.00001 0.00000 0.00009 0.00009 2.69184 R27 2.07620 0.00000 0.00000 -0.00003 -0.00003 2.07617 R28 2.07486 0.00000 0.00000 0.00007 0.00007 2.07493 A1 2.09938 0.00000 0.00000 0.00003 0.00003 2.09941 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A3 2.06740 0.00000 0.00000 -0.00004 -0.00004 2.06736 A4 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A5 2.09878 0.00000 0.00000 -0.00011 -0.00011 2.09867 A6 1.72747 -0.00001 0.00000 0.00011 0.00011 1.72758 A7 1.58164 0.00000 0.00000 0.00015 0.00015 1.58180 A8 2.01643 0.00000 0.00000 -0.00002 -0.00002 2.01640 A9 1.73910 0.00000 0.00000 0.00000 0.00000 1.73910 A10 1.45163 0.00000 0.00000 -0.00007 -0.00007 1.45157 A11 1.63580 0.00000 0.00000 0.00020 0.00020 1.63600 A12 2.06276 0.00000 0.00000 0.00022 0.00022 2.06298 A13 2.09050 0.00000 0.00000 0.00002 0.00002 2.09052 A14 2.06743 0.00000 0.00000 0.00004 0.00004 2.06747 A15 2.09938 0.00000 0.00000 -0.00002 -0.00002 2.09936 A16 2.08088 0.00000 0.00000 -0.00004 -0.00004 2.08083 A17 2.09869 0.00000 0.00000 0.00020 0.00020 2.09889 A18 1.72741 -0.00001 0.00000 -0.00020 -0.00020 1.72721 A19 1.58186 -0.00001 0.00000 -0.00024 -0.00024 1.58162 A20 2.01645 0.00000 0.00000 0.00003 0.00003 2.01648 A21 1.73931 0.00000 0.00000 0.00005 0.00005 1.73936 A22 1.45171 0.00000 0.00000 0.00009 0.00009 1.45180 A23 1.63567 0.00000 0.00000 -0.00027 -0.00027 1.63540 A24 2.06251 0.00000 0.00000 -0.00029 -0.00029 2.06222 A25 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A26 1.87952 0.00000 0.00000 -0.00014 -0.00014 1.87938 A27 1.91096 0.00000 0.00000 0.00010 0.00010 1.91106 A28 1.90726 0.00000 0.00000 0.00003 0.00003 1.90728 A29 1.94896 0.00000 0.00000 -0.00007 -0.00007 1.94889 A30 1.84426 0.00000 0.00000 0.00005 0.00005 1.84431 A31 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A32 1.91106 0.00000 0.00000 -0.00012 -0.00012 1.91094 A33 1.87941 0.00000 0.00000 0.00015 0.00015 1.87956 A34 1.94895 0.00000 0.00000 -0.00002 -0.00002 1.94893 A35 1.90723 0.00000 0.00000 0.00006 0.00006 1.90729 A36 1.84427 0.00000 0.00000 -0.00003 -0.00003 1.84424 A37 1.86445 0.00000 0.00000 0.00002 0.00002 1.86446 A38 1.86558 0.00000 0.00000 -0.00019 -0.00019 1.86539 A39 2.21852 0.00000 0.00000 -0.00008 -0.00008 2.21844 A40 1.90223 0.00000 0.00000 0.00004 0.00004 1.90227 A41 1.99444 0.00000 0.00000 0.00008 0.00008 1.99452 A42 1.86412 0.00000 0.00000 0.00000 0.00000 1.86412 A43 1.86593 0.00000 0.00000 -0.00029 -0.00029 1.86565 A44 2.21855 0.00000 0.00000 0.00012 0.00012 2.21867 A45 1.90228 0.00000 0.00000 0.00003 0.00003 1.90230 A46 1.99447 0.00000 0.00000 0.00009 0.00009 1.99456 A47 2.15595 0.00000 0.00000 -0.00022 -0.00022 2.15573 A48 1.86535 -0.00001 0.00000 0.00011 0.00011 1.86546 A49 1.86533 0.00000 0.00000 0.00014 0.00014 1.86547 A50 1.87426 0.00000 0.00000 0.00009 0.00009 1.87435 A51 1.91785 0.00000 0.00000 0.00004 0.00004 1.91790 A52 1.91614 0.00000 0.00000 0.00004 0.00004 1.91618 A53 1.91791 0.00000 0.00000 -0.00008 -0.00007 1.91784 A54 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A55 1.92098 0.00000 0.00000 -0.00006 -0.00006 1.92092 A56 1.82512 0.00000 0.00000 -0.00143 -0.00143 1.82369 D1 -0.09756 0.00000 0.00000 -0.00017 -0.00017 -0.09773 D2 -2.78350 0.00000 0.00000 0.00017 0.00017 -2.78333 D3 1.75983 0.00000 0.00000 -0.00010 -0.00010 1.75972 D4 1.34271 0.00000 0.00000 -0.00016 -0.00016 1.34255 D5 -2.99629 0.00000 0.00000 -0.00012 -0.00012 -2.99642 D6 0.60095 0.00000 0.00000 0.00021 0.00021 0.60116 D7 -1.13891 0.00000 0.00000 -0.00006 -0.00006 -1.13897 D8 -1.55602 0.00000 0.00000 -0.00012 -0.00012 -1.55614 D9 -0.00012 0.00000 0.00000 0.00016 0.00016 0.00005 D10 -2.90007 0.00000 0.00000 -0.00003 -0.00003 -2.90010 D11 2.89988 0.00000 0.00000 0.00012 0.00012 2.90000 D12 -0.00007 0.00000 0.00000 -0.00007 -0.00007 -0.00014 D13 -0.56901 0.00000 0.00000 -0.00072 -0.00072 -0.56973 D14 1.53617 0.00000 0.00000 -0.00076 -0.00076 1.53541 D15 -2.74985 0.00000 0.00000 -0.00072 -0.00072 -2.75057 D16 3.01222 0.00000 0.00000 -0.00040 -0.00040 3.01182 D17 -1.16579 0.00000 0.00000 -0.00044 -0.00044 -1.16623 D18 0.83138 0.00000 0.00000 -0.00040 -0.00040 0.83098 D19 1.22255 0.00000 0.00000 -0.00049 -0.00049 1.22206 D20 -2.95545 0.00000 0.00000 -0.00053 -0.00053 -2.95598 D21 -0.95829 0.00000 0.00000 -0.00049 -0.00049 -0.95878 D22 1.33470 0.00000 0.00000 -0.00042 -0.00042 1.33428 D23 -2.84331 0.00000 0.00000 -0.00046 -0.00046 -2.84376 D24 -0.84614 0.00000 0.00000 -0.00042 -0.00042 -0.84656 D25 0.98683 0.00000 0.00000 -0.00022 -0.00022 0.98661 D26 3.02113 0.00000 0.00000 -0.00025 -0.00025 3.02088 D27 3.11406 0.00000 0.00000 -0.00018 -0.00018 3.11388 D28 -1.13482 0.00000 0.00000 -0.00022 -0.00022 -1.13503 D29 -1.13247 0.00000 0.00000 -0.00016 -0.00016 -1.13263 D30 0.90184 0.00000 0.00000 -0.00020 -0.00020 0.90164 D31 2.99625 0.00000 0.00000 -0.00010 -0.00010 2.99615 D32 -0.60101 0.00000 0.00000 0.00037 0.00037 -0.60064 D33 1.13864 0.00001 0.00000 -0.00002 -0.00002 1.13862 D34 1.55577 0.00000 0.00000 -0.00006 -0.00006 1.55571 D35 0.09756 0.00000 0.00000 -0.00030 -0.00030 0.09727 D36 2.78349 0.00000 0.00000 0.00018 0.00018 2.78366 D37 -1.76005 0.00000 0.00000 -0.00022 -0.00022 -1.76027 D38 -1.34292 0.00000 0.00000 -0.00026 -0.00026 -1.34318 D39 0.56950 0.00000 0.00000 -0.00087 -0.00087 0.56864 D40 2.75042 0.00000 0.00000 -0.00100 -0.00100 2.74942 D41 -1.53558 0.00000 0.00000 -0.00102 -0.00102 -1.53660 D42 -3.01173 0.00000 0.00000 -0.00043 -0.00043 -3.01216 D43 -0.83081 0.00000 0.00000 -0.00057 -0.00057 -0.83138 D44 1.16637 0.00000 0.00000 -0.00059 -0.00059 1.16578 D45 -1.22189 0.00000 0.00000 -0.00051 -0.00051 -1.22240 D46 0.95903 0.00000 0.00000 -0.00064 -0.00064 0.95839 D47 2.95621 0.00000 0.00000 -0.00066 -0.00066 2.95555 D48 -1.33423 0.00000 0.00000 -0.00046 -0.00046 -1.33470 D49 0.84668 0.00000 0.00000 -0.00060 -0.00060 0.84609 D50 2.84386 0.00000 0.00000 -0.00061 -0.00061 2.84325 D51 -0.98611 -0.00001 0.00000 -0.00025 -0.00025 -0.98636 D52 -3.02048 0.00000 0.00000 -0.00014 -0.00014 -3.02062 D53 -3.11346 0.00000 0.00000 -0.00016 -0.00016 -3.11361 D54 1.13535 0.00000 0.00000 -0.00005 -0.00005 1.13530 D55 1.13305 0.00000 0.00000 -0.00014 -0.00014 1.13291 D56 -0.90133 0.00000 0.00000 -0.00003 -0.00003 -0.90136 D57 -0.00034 0.00000 0.00000 0.00098 0.00098 0.00064 D58 -2.16044 0.00000 0.00000 0.00117 0.00117 -2.15927 D59 2.08875 0.00000 0.00000 0.00118 0.00118 2.08993 D60 -2.08956 0.00000 0.00000 0.00111 0.00111 -2.08845 D61 2.03352 0.00000 0.00000 0.00130 0.00130 2.03482 D62 -0.00047 0.00000 0.00000 0.00131 0.00131 0.00084 D63 2.15963 0.00000 0.00000 0.00107 0.00107 2.16071 D64 -0.00047 0.00000 0.00000 0.00127 0.00127 0.00079 D65 -2.03447 0.00000 0.00000 0.00128 0.00128 -2.03319 D66 1.77155 0.00000 0.00000 -0.00082 -0.00082 1.77073 D67 -0.42000 0.00000 0.00000 -0.00088 -0.00088 -0.42087 D68 -2.49189 0.00000 0.00000 -0.00090 -0.00090 -2.49279 D69 -0.00036 0.00000 0.00000 0.00027 0.00027 -0.00009 D70 -1.76588 0.00000 0.00000 0.00036 0.00036 -1.76552 D71 2.00973 0.00000 0.00000 -0.00005 -0.00005 2.00968 D72 1.76564 0.00000 0.00000 0.00035 0.00035 1.76599 D73 0.00012 0.00000 0.00000 0.00044 0.00044 0.00056 D74 -2.50745 0.00000 0.00000 0.00003 0.00003 -2.50743 D75 -2.01017 0.00000 0.00000 0.00046 0.00046 -2.00971 D76 2.50749 0.00000 0.00000 0.00055 0.00055 2.50804 D77 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00005 D78 -1.90910 0.00000 0.00000 -0.00138 -0.00138 -1.91047 D79 0.09999 0.00000 0.00000 -0.00144 -0.00144 0.09855 D80 2.69665 0.00000 0.00000 -0.00140 -0.00140 2.69525 D81 1.90906 0.00000 0.00000 0.00109 0.00109 1.91014 D82 -0.09986 0.00000 0.00000 0.00122 0.00122 -0.09864 D83 -2.69669 0.00000 0.00000 0.00085 0.00085 -2.69584 D84 -1.26880 0.00000 0.00000 0.00166 0.00166 -1.26714 D85 -0.16002 0.00000 0.00000 0.00218 0.00218 -0.15784 D86 1.92555 0.00000 0.00000 0.00216 0.00216 1.92772 D87 -2.24252 0.00000 0.00000 0.00215 0.00215 -2.24037 D88 0.15997 0.00000 0.00000 -0.00209 -0.00209 0.15788 D89 -1.92557 0.00000 0.00000 -0.00215 -0.00215 -1.92772 D90 2.24245 0.00000 0.00000 -0.00201 -0.00201 2.24044 D91 -0.48172 0.00000 0.00000 -0.00070 -0.00070 -0.48243 D92 1.57698 0.00000 0.00000 -0.00061 -0.00061 1.57637 D93 -2.59393 0.00000 0.00000 -0.00075 -0.00075 -2.59467 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004702 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-5.623196D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118916 0.710919 -0.645307 2 1 0 2.686704 1.256100 -1.396830 3 6 0 1.171635 1.365944 0.126876 4 1 0 1.067495 2.446325 0.037384 5 6 0 2.121953 -0.696825 -0.651747 6 1 0 2.692113 -1.232638 -1.408200 7 6 0 1.177699 -1.363087 0.114469 8 1 0 1.078108 -2.443010 0.014868 9 6 0 0.720416 0.773460 1.446346 10 6 0 0.723395 -0.784706 1.439093 11 6 0 -0.737585 0.697707 -0.999285 12 6 0 -0.735112 -0.691480 -1.005848 13 1 0 1.405915 1.133969 2.225880 14 1 0 -0.264399 1.174775 1.709617 15 1 0 -0.260061 -1.192261 1.697813 16 1 0 1.409629 -1.149840 2.215827 17 1 0 -0.455361 1.351962 -1.807261 18 1 0 -0.450171 -1.337252 -1.819655 19 8 0 -1.825037 1.145569 -0.252872 20 8 0 -1.820925 -1.150259 -0.263822 21 6 0 -2.434109 -0.006172 0.322826 22 1 0 -2.271786 -0.011090 1.409417 23 1 0 -3.509823 -0.007073 0.102709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088298 0.000000 3 C 1.386603 2.151554 0.000000 4 H 2.140838 2.468896 1.089072 0.000000 5 C 1.407762 2.165181 2.400911 3.386173 0.000000 6 H 2.165172 2.488769 3.379488 4.273623 1.088301 7 C 2.400969 3.379536 2.729066 3.811785 1.386582 8 H 3.386204 4.273627 3.811747 4.889398 2.140829 9 C 2.516888 3.490399 1.515135 2.214523 2.920280 10 C 2.920461 4.007734 2.558930 3.538750 2.517002 11 C 2.878381 3.492220 2.315146 2.718577 3.200384 12 C 3.200342 3.956610 3.025184 3.766105 2.878930 13 H 2.988487 3.844394 2.124739 2.574164 3.485004 14 H 3.382457 4.285515 2.145648 2.487396 3.843644 15 H 3.843415 4.924907 3.325959 4.214111 3.382289 16 H 3.485915 4.524463 3.278647 4.218420 2.989249 17 H 2.896200 3.170208 2.527488 2.630482 3.489310 18 H 3.489170 4.091973 3.704930 4.479661 2.896546 19 O 3.987192 4.655821 3.028666 3.184801 4.374042 20 O 4.373999 5.233832 3.929292 4.622674 3.987778 21 C 4.709728 5.547367 3.862963 4.284559 4.710042 22 H 4.901169 5.836731 3.924064 4.367169 4.901385 23 H 5.723438 6.499321 4.878709 5.193772 5.723797 6 7 8 9 10 6 H 0.000000 7 C 2.151508 0.000000 8 H 2.468832 1.089069 0.000000 9 C 4.007548 2.558874 3.538750 0.000000 10 C 3.490496 1.515105 2.214545 1.558186 0.000000 11 C 3.956801 3.025828 3.766876 2.848266 3.205885 12 C 3.492937 2.316250 2.719832 3.205911 2.848451 13 H 4.523457 3.278022 4.217915 1.098886 2.183159 14 H 4.925177 3.326392 4.214601 1.095548 2.210992 15 H 4.285356 2.145533 2.487443 2.211024 1.095547 16 H 3.845151 2.124846 2.574183 2.183162 1.098888 17 H 4.092187 3.705593 4.480345 3.507574 4.061235 18 H 3.170834 2.528134 2.631313 4.061052 3.507421 19 O 5.234051 3.929977 4.623617 3.083041 3.617073 20 O 4.656597 3.029876 3.186419 3.617152 3.083361 21 C 5.547866 3.863908 4.285870 3.438190 3.438313 22 H 5.837074 3.924759 4.368157 3.093567 3.093618 23 H 6.499912 4.879730 5.195249 4.506608 4.506747 11 12 13 14 15 11 C 0.000000 12 C 1.389205 0.000000 13 H 3.897000 4.284896 0.000000 14 H 2.790994 3.328397 1.748754 0.000000 15 H 3.327814 2.790384 2.909583 2.367069 0.000000 16 H 4.284963 3.897333 2.283834 2.909029 1.748714 17 H 1.077276 2.212731 4.447257 3.526512 4.335522 18 H 2.212843 1.077262 5.091006 4.335960 3.525584 19 O 1.392934 2.264875 4.072273 2.507550 3.423415 20 O 2.264843 1.392865 4.672132 3.423890 2.507205 21 C 2.263099 2.263098 4.434786 2.832925 2.832646 22 H 2.942451 2.942415 3.937418 2.350745 2.350612 23 H 3.065356 3.065344 5.474880 3.809422 3.809197 16 17 18 19 20 16 H 0.000000 17 H 5.091408 0.000000 18 H 4.447369 2.689248 0.000000 19 O 4.671878 2.082003 3.241830 0.000000 20 O 4.072486 3.241617 2.081958 2.295858 0.000000 21 C 4.434608 3.208931 3.209051 1.424396 1.424460 22 H 3.936987 3.937554 3.937498 2.073801 2.073816 23 H 5.474686 3.850285 3.850497 2.072082 2.072099 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098004 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109463 0.704489 -0.726438 2 1 0 2.648922 1.245428 -1.501526 3 6 0 1.193538 1.364512 0.078620 4 1 0 1.087808 2.444685 -0.011509 5 6 0 2.109954 -0.703273 -0.726875 6 1 0 2.649832 -1.243340 -1.502282 7 6 0 1.194672 -1.364553 0.077845 8 1 0 1.089576 -2.444712 -0.013175 9 6 0 0.792250 0.778490 1.416970 10 6 0 0.792408 -0.779695 1.416377 11 6 0 -0.758523 0.694894 -0.970651 12 6 0 -0.758569 -0.694311 -0.971269 13 1 0 1.507706 1.141099 2.168094 14 1 0 -0.181096 1.182696 1.716034 15 1 0 -0.181074 -1.184372 1.714356 16 1 0 1.507307 -1.142734 2.167827 17 1 0 -0.506403 1.345177 -1.791681 18 1 0 -0.506078 -1.344070 -1.792582 19 8 0 -1.815841 1.147897 -0.185073 20 8 0 -1.815896 -1.147961 -0.186199 21 6 0 -2.404281 -0.000274 0.418537 22 1 0 -2.200445 -0.000835 1.498122 23 1 0 -3.487640 -0.000185 0.239803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101042 1.0127035 0.9486353 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5290167006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000023 0.000020 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668982 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000001040 0.000003430 -0.000004130 2 1 -0.000000887 -0.000000369 -0.000000659 3 6 0.000008563 0.000006659 0.000013319 4 1 0.000000695 -0.000000032 -0.000000598 5 6 -0.000007373 -0.000009756 0.000005006 6 1 -0.000001064 -0.000000353 -0.000000355 7 6 0.000005878 0.000003799 -0.000000756 8 1 0.000000404 -0.000000190 0.000000593 9 6 -0.000000998 -0.000003474 0.000001827 10 6 -0.000001804 0.000000428 -0.000000174 11 6 0.000004650 -0.000000286 -0.000003088 12 6 -0.000015021 0.000013199 -0.000012846 13 1 -0.000002664 -0.000000323 0.000001779 14 1 0.000001918 0.000001796 -0.000003587 15 1 -0.000002487 0.000000506 0.000002842 16 1 0.000002805 -0.000000505 -0.000001508 17 1 0.000000178 0.000002075 0.000002996 18 1 0.000005080 0.000001264 -0.000001573 19 8 0.000007773 0.000004515 -0.000021559 20 8 0.000000064 -0.000006252 0.000012027 21 6 -0.000003937 -0.000016103 0.000006997 22 1 -0.000000359 0.000001008 0.000003110 23 1 -0.000000377 -0.000001036 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021559 RMS 0.000005814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016221 RMS 0.000002603 Search for a saddle point. Step number 8 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03577 0.00107 0.00111 0.00315 0.00537 Eigenvalues --- 0.01039 0.01132 0.01176 0.01254 0.01495 Eigenvalues --- 0.01528 0.01801 0.01983 0.02074 0.02280 Eigenvalues --- 0.02756 0.03104 0.03423 0.03724 0.03972 Eigenvalues --- 0.04286 0.04902 0.05438 0.05625 0.05836 Eigenvalues --- 0.06170 0.06368 0.06663 0.07147 0.07349 Eigenvalues --- 0.07570 0.08717 0.09234 0.09491 0.11639 Eigenvalues --- 0.11764 0.12181 0.14153 0.16797 0.16956 Eigenvalues --- 0.19432 0.22685 0.24833 0.25058 0.26631 Eigenvalues --- 0.27935 0.28669 0.29254 0.30058 0.30622 Eigenvalues --- 0.31384 0.31670 0.32923 0.34014 0.34317 Eigenvalues --- 0.35029 0.35080 0.35696 0.36159 0.36228 Eigenvalues --- 0.41835 0.43931 0.45204 Eigenvectors required to have negative eigenvalues: R12 R6 D76 D74 D83 1 0.50632 0.49637 0.22783 -0.21688 -0.20052 D80 D70 D72 R7 R13 1 0.19142 0.18254 -0.17358 0.16201 0.15804 RFO step: Lambda0=2.361946687D-09 Lambda=-3.29970603D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024937 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R3 2.66028 0.00000 0.00000 -0.00001 -0.00001 2.66027 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.86319 0.00000 0.00000 -0.00003 -0.00003 2.86316 R6 4.37499 0.00000 0.00000 0.00076 0.00076 4.37576 R7 4.77626 0.00000 0.00000 0.00039 0.00039 4.77665 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.62026 -0.00001 0.00000 0.00003 0.00003 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86313 0.00000 0.00000 0.00003 0.00003 2.86317 R12 4.37708 0.00000 0.00000 -0.00102 -0.00102 4.37606 R13 4.77748 0.00000 0.00000 -0.00056 -0.00056 4.77692 R14 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.62522 0.00000 0.00000 0.00003 0.00003 2.62524 R20 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R21 2.63226 -0.00001 0.00000 -0.00007 -0.00007 2.63219 R22 2.03573 0.00000 0.00000 0.00002 0.00002 2.03575 R23 2.63213 0.00001 0.00000 0.00007 0.00007 2.63220 R24 4.44226 0.00000 0.00000 -0.00086 -0.00086 4.44140 R25 2.69172 0.00002 0.00000 0.00010 0.00010 2.69181 R26 2.69184 0.00000 0.00000 -0.00006 -0.00006 2.69178 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R28 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A4 2.08081 0.00000 0.00000 -0.00001 -0.00001 2.08081 A5 2.09867 0.00000 0.00000 0.00012 0.00012 2.09879 A6 1.72758 0.00000 0.00000 -0.00023 -0.00023 1.72736 A7 1.58180 0.00000 0.00000 -0.00015 -0.00015 1.58165 A8 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A9 1.73910 0.00000 0.00000 0.00012 0.00012 1.73921 A10 1.45157 0.00000 0.00000 0.00009 0.00009 1.45165 A11 1.63600 0.00000 0.00000 -0.00021 -0.00021 1.63578 A12 2.06298 0.00000 0.00000 -0.00027 -0.00027 2.06271 A13 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A14 2.06747 0.00000 0.00000 -0.00006 -0.00006 2.06741 A15 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A16 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08082 A17 2.09889 0.00000 0.00000 -0.00011 -0.00011 2.09877 A18 1.72721 0.00000 0.00000 0.00010 0.00010 1.72731 A19 1.58162 0.00000 0.00000 -0.00002 -0.00002 1.58160 A20 2.01648 0.00000 0.00000 -0.00004 -0.00004 2.01644 A21 1.73936 0.00000 0.00000 -0.00010 -0.00010 1.73926 A22 1.45180 0.00000 0.00000 -0.00007 -0.00007 1.45172 A23 1.63540 0.00000 0.00000 0.00038 0.00038 1.63578 A24 2.06222 0.00000 0.00000 0.00047 0.00047 2.06269 A25 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96751 A26 1.87938 0.00000 0.00000 0.00010 0.00010 1.87948 A27 1.91106 0.00000 0.00000 -0.00008 -0.00008 1.91098 A28 1.90728 0.00000 0.00000 0.00000 0.00000 1.90729 A29 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A30 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A31 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A32 1.91094 0.00000 0.00000 0.00006 0.00006 1.91101 A33 1.87956 0.00000 0.00000 -0.00010 -0.00010 1.87946 A34 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A35 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A36 1.84424 0.00000 0.00000 0.00003 0.00003 1.84428 A37 1.86446 0.00000 0.00000 -0.00012 -0.00012 1.86435 A38 1.86539 0.00000 0.00000 0.00017 0.00017 1.86556 A39 2.21844 0.00000 0.00000 0.00009 0.00009 2.21852 A40 1.90227 0.00000 0.00000 0.00000 0.00000 1.90227 A41 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A42 1.86412 0.00000 0.00000 0.00012 0.00012 1.86424 A43 1.86565 -0.00001 0.00000 -0.00007 -0.00007 1.86558 A44 2.21867 0.00000 0.00000 -0.00012 -0.00012 2.21855 A45 1.90230 0.00001 0.00000 -0.00001 -0.00001 1.90229 A46 1.99456 0.00000 0.00000 -0.00003 -0.00003 1.99453 A47 2.15573 0.00000 0.00000 0.00002 0.00002 2.15575 A48 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A49 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A50 1.87435 0.00000 0.00000 -0.00002 -0.00002 1.87432 A51 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.91618 0.00000 0.00000 -0.00004 -0.00004 1.91615 A53 1.91784 0.00000 0.00000 0.00004 0.00004 1.91788 A54 1.91613 0.00000 0.00000 0.00003 0.00003 1.91616 A55 1.92092 0.00000 0.00000 0.00000 0.00000 1.92091 A56 1.82369 0.00000 0.00000 0.00015 0.00015 1.82384 D1 -0.09773 0.00000 0.00000 0.00019 0.00019 -0.09753 D2 -2.78333 0.00000 0.00000 -0.00018 -0.00018 -2.78351 D3 1.75972 0.00000 0.00000 0.00019 0.00019 1.75991 D4 1.34255 0.00000 0.00000 0.00021 0.00021 1.34276 D5 -2.99642 0.00000 0.00000 0.00013 0.00013 -2.99629 D6 0.60116 0.00000 0.00000 -0.00024 -0.00024 0.60092 D7 -1.13897 0.00000 0.00000 0.00012 0.00012 -1.13885 D8 -1.55614 0.00000 0.00000 0.00015 0.00015 -1.55599 D9 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D10 -2.90010 0.00000 0.00000 0.00006 0.00006 -2.90004 D11 2.90000 0.00000 0.00000 0.00001 0.00001 2.90001 D12 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00002 D13 -0.56973 0.00000 0.00000 0.00056 0.00056 -0.56918 D14 1.53541 0.00000 0.00000 0.00061 0.00061 1.53602 D15 -2.75057 0.00000 0.00000 0.00058 0.00058 -2.74999 D16 3.01182 0.00000 0.00000 0.00021 0.00021 3.01203 D17 -1.16623 0.00000 0.00000 0.00026 0.00026 -1.16596 D18 0.83098 0.00000 0.00000 0.00023 0.00023 0.83121 D19 1.22206 0.00000 0.00000 0.00018 0.00018 1.22224 D20 -2.95598 0.00000 0.00000 0.00023 0.00023 -2.95575 D21 -0.95878 0.00000 0.00000 0.00020 0.00020 -0.95857 D22 1.33428 0.00000 0.00000 0.00023 0.00023 1.33451 D23 -2.84376 0.00000 0.00000 0.00028 0.00028 -2.84348 D24 -0.84656 0.00000 0.00000 0.00025 0.00025 -0.84631 D25 0.98661 0.00000 0.00000 -0.00011 -0.00011 0.98650 D26 3.02088 0.00000 0.00000 -0.00009 -0.00009 3.02080 D27 3.11388 0.00000 0.00000 -0.00015 -0.00015 3.11373 D28 -1.13503 0.00000 0.00000 -0.00013 -0.00013 -1.13516 D29 -1.13263 0.00000 0.00000 -0.00014 -0.00014 -1.13277 D30 0.90164 0.00000 0.00000 -0.00012 -0.00012 0.90152 D31 2.99615 0.00000 0.00000 0.00014 0.00014 2.99629 D32 -0.60064 0.00000 0.00000 -0.00028 -0.00028 -0.60091 D33 1.13862 0.00000 0.00000 0.00021 0.00021 1.13882 D34 1.55571 0.00000 0.00000 0.00024 0.00024 1.55594 D35 0.09727 0.00000 0.00000 0.00026 0.00026 0.09753 D36 2.78366 0.00000 0.00000 -0.00016 -0.00016 2.78351 D37 -1.76027 0.00000 0.00000 0.00033 0.00033 -1.75994 D38 -1.34318 0.00000 0.00000 0.00035 0.00035 -1.34283 D39 0.56864 0.00000 0.00000 0.00059 0.00059 0.56923 D40 2.74942 0.00000 0.00000 0.00064 0.00064 2.75006 D41 -1.53660 0.00000 0.00000 0.00065 0.00065 -1.53595 D42 -3.01216 0.00000 0.00000 0.00020 0.00020 -3.01197 D43 -0.83138 0.00000 0.00000 0.00024 0.00024 -0.83114 D44 1.16578 0.00000 0.00000 0.00026 0.00026 1.16604 D45 -1.22240 0.00000 0.00000 0.00026 0.00026 -1.22213 D46 0.95839 0.00000 0.00000 0.00031 0.00031 0.95870 D47 2.95555 0.00000 0.00000 0.00033 0.00033 2.95587 D48 -1.33470 0.00000 0.00000 0.00033 0.00033 -1.33437 D49 0.84609 0.00000 0.00000 0.00038 0.00038 0.84646 D50 2.84325 0.00000 0.00000 0.00039 0.00039 2.84364 D51 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98654 D52 -3.02062 0.00000 0.00000 -0.00019 -0.00019 -3.02081 D53 -3.11361 0.00000 0.00000 -0.00016 -0.00016 -3.11378 D54 1.13530 0.00000 0.00000 -0.00017 -0.00017 1.13513 D55 1.13291 0.00000 0.00000 -0.00019 -0.00019 1.13272 D56 -0.90136 0.00000 0.00000 -0.00020 -0.00020 -0.90156 D57 0.00064 0.00000 0.00000 -0.00068 -0.00068 -0.00004 D58 -2.15927 0.00000 0.00000 -0.00077 -0.00077 -2.16004 D59 2.08993 0.00000 0.00000 -0.00080 -0.00080 2.08913 D60 -2.08845 0.00000 0.00000 -0.00079 -0.00079 -2.08923 D61 2.03482 0.00000 0.00000 -0.00088 -0.00088 2.03395 D62 0.00084 0.00000 0.00000 -0.00090 -0.00090 -0.00006 D63 2.16071 0.00000 0.00000 -0.00077 -0.00077 2.15994 D64 0.00079 0.00000 0.00000 -0.00086 -0.00086 -0.00007 D65 -2.03319 0.00000 0.00000 -0.00089 -0.00089 -2.03408 D66 1.77073 0.00000 0.00000 0.00051 0.00051 1.77124 D67 -0.42087 0.00000 0.00000 0.00057 0.00057 -0.42031 D68 -2.49279 0.00000 0.00000 0.00056 0.00056 -2.49223 D69 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D70 -1.76552 0.00000 0.00000 -0.00019 -0.00019 -1.76571 D71 2.00968 -0.00001 0.00000 0.00008 0.00008 2.00976 D72 1.76599 0.00000 0.00000 -0.00016 -0.00016 1.76583 D73 0.00056 0.00000 0.00000 -0.00046 -0.00046 0.00010 D74 -2.50743 0.00000 0.00000 -0.00019 -0.00019 -2.50762 D75 -2.00971 0.00000 0.00000 -0.00003 -0.00003 -2.00974 D76 2.50804 0.00000 0.00000 -0.00032 -0.00032 2.50772 D77 0.00005 -0.00001 0.00000 -0.00006 -0.00006 0.00000 D78 -1.91047 0.00001 0.00000 0.00034 0.00034 -1.91013 D79 0.09855 0.00001 0.00000 0.00030 0.00030 0.09885 D80 2.69525 0.00001 0.00000 0.00045 0.00045 2.69569 D81 1.91014 0.00000 0.00000 -0.00012 -0.00012 1.91003 D82 -0.09864 0.00000 0.00000 -0.00021 -0.00021 -0.09885 D83 -2.69584 0.00000 0.00000 0.00006 0.00006 -2.69578 D84 -1.26714 0.00000 0.00000 -0.00064 -0.00064 -1.26779 D85 -0.15784 0.00000 0.00000 -0.00043 -0.00043 -0.15827 D86 1.92772 0.00000 0.00000 -0.00039 -0.00039 1.92732 D87 -2.24037 0.00000 0.00000 -0.00043 -0.00043 -2.24080 D88 0.15788 0.00000 0.00000 0.00039 0.00039 0.15827 D89 -1.92772 0.00000 0.00000 0.00039 0.00039 -1.92733 D90 2.24044 0.00000 0.00000 0.00035 0.00035 2.24079 D91 -0.48243 0.00000 0.00000 0.00011 0.00011 -0.48232 D92 1.57637 0.00000 0.00000 0.00010 0.00010 1.57647 D93 -2.59467 0.00000 0.00000 0.00016 0.00016 -2.59451 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.531758D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4078 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R6 R(3,11) 2.3151 -DE/DX = 0.0 ! ! R7 R(3,17) 2.5275 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R9 R(5,7) 1.3866 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5151 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3162 -DE/DX = 0.0 ! ! R13 R(7,18) 2.5281 -DE/DX = 0.0 ! ! R14 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0955 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3892 -DE/DX = 0.0 ! ! R20 R(11,17) 1.0773 -DE/DX = 0.0 ! ! R21 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(12,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(14,22) 2.3507 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2873 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7791 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.4512 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.2217 -DE/DX = 0.0 ! ! A5 A(1,3,9) 120.2449 -DE/DX = 0.0 ! ! A6 A(1,3,11) 98.9832 -DE/DX = 0.0 ! ! A7 A(1,3,17) 90.6304 -DE/DX = 0.0 ! ! A8 A(4,3,9) 115.5315 -DE/DX = 0.0 ! ! A9 A(4,3,11) 99.6428 -DE/DX = 0.0 ! ! A10 A(4,3,17) 83.1686 -DE/DX = 0.0 ! ! A11 A(9,3,11) 93.7356 -DE/DX = 0.0 ! ! A12 A(9,3,17) 118.1999 -DE/DX = 0.0 ! ! A13 A(1,5,6) 119.7781 -DE/DX = 0.0 ! ! A14 A(1,5,7) 118.4573 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.2846 -DE/DX = 0.0 ! ! A16 A(5,7,8) 119.2229 -DE/DX = 0.0 ! ! A17 A(5,7,10) 120.2574 -DE/DX = 0.0 ! ! A18 A(5,7,12) 98.9619 -DE/DX = 0.0 ! ! A19 A(5,7,18) 90.6203 -DE/DX = 0.0 ! ! A20 A(8,7,10) 115.5358 -DE/DX = 0.0 ! ! A21 A(8,7,12) 99.658 -DE/DX = 0.0 ! ! A22 A(8,7,18) 83.182 -DE/DX = 0.0 ! ! A23 A(10,7,12) 93.7015 -DE/DX = 0.0 ! ! A24 A(10,7,18) 118.1566 -DE/DX = 0.0 ! ! A25 A(3,9,10) 112.7316 -DE/DX = 0.0 ! ! A26 A(3,9,13) 107.6806 -DE/DX = 0.0 ! ! A27 A(3,9,14) 109.4958 -DE/DX = 0.0 ! ! A28 A(10,9,13) 109.2793 -DE/DX = 0.0 ! ! A29 A(10,9,14) 111.663 -DE/DX = 0.0 ! ! A30 A(13,9,14) 105.671 -DE/DX = 0.0 ! ! A31 A(7,10,9) 112.7295 -DE/DX = 0.0 ! ! A32 A(7,10,15) 109.4889 -DE/DX = 0.0 ! ! A33 A(7,10,16) 107.6907 -DE/DX = 0.0 ! ! A34 A(9,10,15) 111.6657 -DE/DX = 0.0 ! ! A35 A(9,10,16) 109.2794 -DE/DX = 0.0 ! ! A36 A(15,10,16) 105.6674 -DE/DX = 0.0 ! ! A37 A(3,11,12) 106.8258 -DE/DX = 0.0 ! ! A38 A(3,11,19) 106.8788 -DE/DX = 0.0 ! ! A39 A(12,11,17) 127.107 -DE/DX = 0.0 ! ! A40 A(12,11,19) 108.9923 -DE/DX = 0.0 ! ! A41 A(17,11,19) 114.2776 -DE/DX = 0.0 ! ! A42 A(7,12,11) 106.8062 -DE/DX = 0.0 ! ! A43 A(7,12,20) 106.8937 -DE/DX = 0.0 ! ! A44 A(11,12,18) 127.1202 -DE/DX = 0.0 ! ! A45 A(11,12,20) 108.994 -DE/DX = 0.0 ! ! A46 A(18,12,20) 114.28 -DE/DX = 0.0 ! ! A47 A(9,14,22) 123.5142 -DE/DX = 0.0 ! ! A48 A(11,19,21) 106.8833 -DE/DX = 0.0 ! ! A49 A(12,20,21) 106.8834 -DE/DX = 0.0 ! ! A50 A(19,21,20) 107.3922 -DE/DX = 0.0 ! ! A51 A(19,21,22) 109.8875 -DE/DX = 0.0 ! ! A52 A(19,21,23) 109.7891 -DE/DX = 0.0 ! ! A53 A(20,21,22) 109.8842 -DE/DX = 0.0 ! ! A54 A(20,21,23) 109.786 -DE/DX = 0.0 ! ! A55 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A56 A(14,22,21) 104.4899 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.5993 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -159.473 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 100.8247 -DE/DX = 0.0 ! ! D4 D(2,1,3,17) 76.9226 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) -171.6821 -DE/DX = 0.0 ! ! D6 D(5,1,3,9) 34.4442 -DE/DX = 0.0 ! ! D7 D(5,1,3,11) -65.2581 -DE/DX = 0.0 ! ! D8 D(5,1,3,17) -89.1602 -DE/DX = 0.0 ! ! D9 D(2,1,5,6) 0.0026 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) -166.1635 -DE/DX = 0.0 ! ! D11 D(3,1,5,6) 166.158 -DE/DX = 0.0 ! ! D12 D(3,1,5,7) -0.0081 -DE/DX = 0.0 ! ! D13 D(1,3,9,10) -32.6432 -DE/DX = 0.0 ! ! D14 D(1,3,9,13) 87.9725 -DE/DX = 0.0 ! ! D15 D(1,3,9,14) -157.5962 -DE/DX = 0.0 ! ! D16 D(4,3,9,10) 172.5645 -DE/DX = 0.0 ! ! D17 D(4,3,9,13) -66.8198 -DE/DX = 0.0 ! ! D18 D(4,3,9,14) 47.6115 -DE/DX = 0.0 ! ! D19 D(11,3,9,10) 70.019 -DE/DX = 0.0 ! ! D20 D(11,3,9,13) -169.3653 -DE/DX = 0.0 ! ! D21 D(11,3,9,14) -54.934 -DE/DX = 0.0 ! ! D22 D(17,3,9,10) 76.4487 -DE/DX = 0.0 ! ! D23 D(17,3,9,13) -162.9356 -DE/DX = 0.0 ! ! D24 D(17,3,9,14) -48.5043 -DE/DX = 0.0 ! ! D25 D(1,3,11,12) 56.5286 -DE/DX = 0.0 ! ! D26 D(1,3,11,19) 173.0837 -DE/DX = 0.0 ! ! D27 D(4,3,11,12) 178.4122 -DE/DX = 0.0 ! ! D28 D(4,3,11,19) -65.0326 -DE/DX = 0.0 ! ! D29 D(9,3,11,12) -64.8949 -DE/DX = 0.0 ! ! D30 D(9,3,11,19) 51.6603 -DE/DX = 0.0 ! ! D31 D(1,5,7,8) 171.6669 -DE/DX = 0.0 ! ! D32 D(1,5,7,10) -34.414 -DE/DX = 0.0 ! ! D33 D(1,5,7,12) 65.2378 -DE/DX = 0.0 ! ! D34 D(1,5,7,18) 89.1353 -DE/DX = 0.0 ! ! D35 D(6,5,7,8) 5.5731 -DE/DX = 0.0 ! ! D36 D(6,5,7,10) 159.4922 -DE/DX = 0.0 ! ! D37 D(6,5,7,12) -100.856 -DE/DX = 0.0 ! ! D38 D(6,5,7,18) -76.9585 -DE/DX = 0.0 ! ! D39 D(5,7,10,9) 32.5804 -DE/DX = 0.0 ! ! D40 D(5,7,10,15) 157.5302 -DE/DX = 0.0 ! ! D41 D(5,7,10,16) -88.0409 -DE/DX = 0.0 ! ! D42 D(8,7,10,9) -172.5843 -DE/DX = 0.0 ! ! D43 D(8,7,10,15) -47.6346 -DE/DX = 0.0 ! ! D44 D(8,7,10,16) 66.7943 -DE/DX = 0.0 ! ! D45 D(12,7,10,9) -70.0383 -DE/DX = 0.0 ! ! D46 D(12,7,10,15) 54.9114 -DE/DX = 0.0 ! ! D47 D(12,7,10,16) 169.3404 -DE/DX = 0.0 ! ! D48 D(18,7,10,9) -76.4725 -DE/DX = 0.0 ! ! D49 D(18,7,10,15) 48.4773 -DE/DX = 0.0 ! ! D50 D(18,7,10,16) 162.9062 -DE/DX = 0.0 ! ! D51 D(5,7,12,11) -56.5141 -DE/DX = 0.0 ! ! D52 D(5,7,12,20) -173.0689 -DE/DX = 0.0 ! ! D53 D(8,7,12,11) -178.3969 -DE/DX = 0.0 ! ! D54 D(8,7,12,20) 65.0482 -DE/DX = 0.0 ! ! D55 D(10,7,12,11) 64.911 -DE/DX = 0.0 ! ! D56 D(10,7,12,20) -51.6439 -DE/DX = 0.0 ! ! D57 D(3,9,10,7) 0.0368 -DE/DX = 0.0 ! ! D58 D(3,9,10,15) -123.7172 -DE/DX = 0.0 ! ! D59 D(3,9,10,16) 119.7442 -DE/DX = 0.0 ! ! D60 D(13,9,10,7) -119.6593 -DE/DX = 0.0 ! ! D61 D(13,9,10,15) 116.5868 -DE/DX = 0.0 ! ! D62 D(13,9,10,16) 0.0482 -DE/DX = 0.0 ! ! D63 D(14,9,10,7) 123.7994 -DE/DX = 0.0 ! ! D64 D(14,9,10,15) 0.0454 -DE/DX = 0.0 ! ! D65 D(14,9,10,16) -116.4932 -DE/DX = 0.0 ! ! D66 D(3,9,14,22) 101.4554 -DE/DX = 0.0 ! ! D67 D(10,9,14,22) -24.1143 -DE/DX = 0.0 ! ! D68 D(13,9,14,22) -142.8266 -DE/DX = 0.0 ! ! D69 D(3,11,12,7) -0.005 -DE/DX = 0.0 ! ! D70 D(3,11,12,18) -101.1566 -DE/DX = 0.0 ! ! D71 D(3,11,12,20) 115.1462 -DE/DX = 0.0 ! ! D72 D(17,11,12,7) 101.1839 -DE/DX = 0.0 ! ! D73 D(17,11,12,18) 0.0322 -DE/DX = 0.0 ! ! D74 D(17,11,12,20) -143.665 -DE/DX = 0.0 ! ! D75 D(19,11,12,7) -115.148 -DE/DX = 0.0 ! ! D76 D(19,11,12,18) 143.7003 -DE/DX = 0.0 ! ! D77 D(19,11,12,20) 0.0031 -DE/DX = 0.0 ! ! D78 D(3,11,19,21) -109.4621 -DE/DX = 0.0 ! ! D79 D(12,11,19,21) 5.6467 -DE/DX = 0.0 ! ! D80 D(17,11,19,21) 154.4262 -DE/DX = 0.0 ! ! D81 D(7,12,20,21) 109.4432 -DE/DX = 0.0 ! ! D82 D(11,12,20,21) -5.6514 -DE/DX = 0.0 ! ! D83 D(18,12,20,21) -154.4603 -DE/DX = 0.0 ! ! D84 D(9,14,22,21) -72.6019 -DE/DX = 0.0 ! ! D85 D(11,19,21,20) -9.0437 -DE/DX = 0.0 ! ! D86 D(11,19,21,22) 110.4501 -DE/DX = 0.0 ! ! D87 D(11,19,21,23) -128.364 -DE/DX = 0.0 ! ! D88 D(12,20,21,19) 9.0457 -DE/DX = 0.0 ! ! D89 D(12,20,21,22) -110.4502 -DE/DX = 0.0 ! ! D90 D(12,20,21,23) 128.368 -DE/DX = 0.0 ! ! D91 D(19,21,22,14) -27.6409 -DE/DX = 0.0 ! ! D92 D(20,21,22,14) 90.3192 -DE/DX = 0.0 ! ! D93 D(23,21,22,14) -148.6639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118916 0.710919 -0.645307 2 1 0 2.686704 1.256100 -1.396830 3 6 0 1.171635 1.365944 0.126876 4 1 0 1.067495 2.446325 0.037384 5 6 0 2.121953 -0.696825 -0.651747 6 1 0 2.692113 -1.232638 -1.408200 7 6 0 1.177699 -1.363087 0.114469 8 1 0 1.078108 -2.443010 0.014868 9 6 0 0.720416 0.773460 1.446346 10 6 0 0.723395 -0.784706 1.439093 11 6 0 -0.737585 0.697707 -0.999285 12 6 0 -0.735112 -0.691480 -1.005848 13 1 0 1.405915 1.133969 2.225880 14 1 0 -0.264399 1.174775 1.709617 15 1 0 -0.260061 -1.192261 1.697813 16 1 0 1.409629 -1.149840 2.215827 17 1 0 -0.455361 1.351962 -1.807261 18 1 0 -0.450171 -1.337252 -1.819655 19 8 0 -1.825037 1.145569 -0.252872 20 8 0 -1.820925 -1.150259 -0.263822 21 6 0 -2.434109 -0.006172 0.322826 22 1 0 -2.271786 -0.011090 1.409417 23 1 0 -3.509823 -0.007073 0.102709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088298 0.000000 3 C 1.386603 2.151554 0.000000 4 H 2.140838 2.468896 1.089072 0.000000 5 C 1.407762 2.165181 2.400911 3.386173 0.000000 6 H 2.165172 2.488769 3.379488 4.273623 1.088301 7 C 2.400969 3.379536 2.729066 3.811785 1.386582 8 H 3.386204 4.273627 3.811747 4.889398 2.140829 9 C 2.516888 3.490399 1.515135 2.214523 2.920280 10 C 2.920461 4.007734 2.558930 3.538750 2.517002 11 C 2.878381 3.492220 2.315146 2.718577 3.200384 12 C 3.200342 3.956610 3.025184 3.766105 2.878930 13 H 2.988487 3.844394 2.124739 2.574164 3.485004 14 H 3.382457 4.285515 2.145648 2.487396 3.843644 15 H 3.843415 4.924907 3.325959 4.214111 3.382289 16 H 3.485915 4.524463 3.278647 4.218420 2.989249 17 H 2.896200 3.170208 2.527488 2.630482 3.489310 18 H 3.489170 4.091973 3.704930 4.479661 2.896546 19 O 3.987192 4.655821 3.028666 3.184801 4.374042 20 O 4.373999 5.233832 3.929292 4.622674 3.987778 21 C 4.709728 5.547367 3.862963 4.284559 4.710042 22 H 4.901169 5.836731 3.924064 4.367169 4.901385 23 H 5.723438 6.499321 4.878709 5.193772 5.723797 6 7 8 9 10 6 H 0.000000 7 C 2.151508 0.000000 8 H 2.468832 1.089069 0.000000 9 C 4.007548 2.558874 3.538750 0.000000 10 C 3.490496 1.515105 2.214545 1.558186 0.000000 11 C 3.956801 3.025828 3.766876 2.848266 3.205885 12 C 3.492937 2.316250 2.719832 3.205911 2.848451 13 H 4.523457 3.278022 4.217915 1.098886 2.183159 14 H 4.925177 3.326392 4.214601 1.095548 2.210992 15 H 4.285356 2.145533 2.487443 2.211024 1.095547 16 H 3.845151 2.124846 2.574183 2.183162 1.098888 17 H 4.092187 3.705593 4.480345 3.507574 4.061235 18 H 3.170834 2.528134 2.631313 4.061052 3.507421 19 O 5.234051 3.929977 4.623617 3.083041 3.617073 20 O 4.656597 3.029876 3.186419 3.617152 3.083361 21 C 5.547866 3.863908 4.285870 3.438190 3.438313 22 H 5.837074 3.924759 4.368157 3.093567 3.093618 23 H 6.499912 4.879730 5.195249 4.506608 4.506747 11 12 13 14 15 11 C 0.000000 12 C 1.389205 0.000000 13 H 3.897000 4.284896 0.000000 14 H 2.790994 3.328397 1.748754 0.000000 15 H 3.327814 2.790384 2.909583 2.367069 0.000000 16 H 4.284963 3.897333 2.283834 2.909029 1.748714 17 H 1.077276 2.212731 4.447257 3.526512 4.335522 18 H 2.212843 1.077262 5.091006 4.335960 3.525584 19 O 1.392934 2.264875 4.072273 2.507550 3.423415 20 O 2.264843 1.392865 4.672132 3.423890 2.507205 21 C 2.263099 2.263098 4.434786 2.832925 2.832646 22 H 2.942451 2.942415 3.937418 2.350745 2.350612 23 H 3.065356 3.065344 5.474880 3.809422 3.809197 16 17 18 19 20 16 H 0.000000 17 H 5.091408 0.000000 18 H 4.447369 2.689248 0.000000 19 O 4.671878 2.082003 3.241830 0.000000 20 O 4.072486 3.241617 2.081958 2.295858 0.000000 21 C 4.434608 3.208931 3.209051 1.424396 1.424460 22 H 3.936987 3.937554 3.937498 2.073801 2.073816 23 H 5.474686 3.850285 3.850497 2.072082 2.072099 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098004 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109463 0.704489 -0.726438 2 1 0 2.648922 1.245428 -1.501526 3 6 0 1.193538 1.364512 0.078620 4 1 0 1.087808 2.444685 -0.011509 5 6 0 2.109954 -0.703273 -0.726875 6 1 0 2.649832 -1.243340 -1.502282 7 6 0 1.194672 -1.364553 0.077845 8 1 0 1.089576 -2.444712 -0.013175 9 6 0 0.792250 0.778490 1.416970 10 6 0 0.792408 -0.779695 1.416377 11 6 0 -0.758523 0.694894 -0.970651 12 6 0 -0.758569 -0.694311 -0.971269 13 1 0 1.507706 1.141099 2.168094 14 1 0 -0.181096 1.182696 1.716034 15 1 0 -0.181074 -1.184372 1.714356 16 1 0 1.507307 -1.142734 2.167827 17 1 0 -0.506403 1.345177 -1.791681 18 1 0 -0.506078 -1.344070 -1.792582 19 8 0 -1.815841 1.147897 -0.185073 20 8 0 -1.815896 -1.147961 -0.186199 21 6 0 -2.404281 -0.000274 0.418537 22 1 0 -2.200445 -0.000835 1.498122 23 1 0 -3.487640 -0.000185 0.239803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101042 1.0127035 0.9486353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22886 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72292 0.74094 0.75189 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79878 0.81069 0.82848 Alpha virt. eigenvalues -- 0.84208 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91383 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00793 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02723 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20405 1.25125 1.26440 Alpha virt. eigenvalues -- 1.36728 1.37043 1.39832 1.42710 1.43215 Alpha virt. eigenvalues -- 1.43857 1.47572 1.49205 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63997 1.66106 1.72043 1.72342 1.75847 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90841 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01938 2.04157 2.08889 Alpha virt. eigenvalues -- 2.12022 2.14082 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27986 2.29195 2.30958 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59891 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69297 2.69442 2.73615 Alpha virt. eigenvalues -- 2.76595 2.80389 2.86687 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10579 3.13121 4.00626 4.10575 4.12766 Alpha virt. eigenvalues -- 4.25200 4.26809 4.36206 4.37016 4.44855 Alpha virt. eigenvalues -- 4.48933 4.64966 4.87448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00050 -0.00106 0.00019 0.00040 0.00110 7 3PX -0.00021 0.00041 -0.00024 0.00002 -0.00054 8 3PY -0.00026 0.00007 -0.00025 0.00018 -0.00035 9 3PZ 0.00017 -0.00022 0.00019 -0.00007 0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00007 0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 17 2S 0.00008 -0.00005 0.00012 -0.00020 0.00028 18 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 19 2S 0.00005 -0.00014 0.00012 -0.00042 0.00085 20 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 21 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 22 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 23 3S -0.00051 0.00103 -0.00079 0.00151 -0.00368 24 3PX 0.00009 0.00009 0.00019 -0.00091 0.00075 25 3PY 0.00027 -0.00041 0.00067 -0.00038 0.00137 26 3PZ -0.00016 -0.00017 -0.00037 0.00000 0.00002 27 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 28 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 29 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 30 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 31 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 32 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 33 4 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 34 2S -0.00006 0.00008 -0.00025 -0.00007 -0.00001 35 5 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 36 2S 0.00011 -0.00001 -0.00007 -0.00010 -0.00006 37 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 38 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 39 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 40 3S -0.00113 0.00029 0.00019 0.00041 -0.00110 41 3PX 0.00044 -0.00013 -0.00024 0.00002 0.00054 42 3PY -0.00012 0.00024 0.00025 -0.00017 -0.00035 43 3PZ -0.00025 0.00013 0.00019 -0.00006 -0.00057 44 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 45 4YY 0.00002 0.00000 -0.00003 -0.00006 -0.00005 46 4ZZ 0.00004 0.00000 -0.00003 -0.00007 -0.00004 47 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 48 4XZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 49 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 50 6 H 1S 0.00001 0.00001 0.00003 0.00001 -0.00001 51 2S -0.00007 0.00007 0.00012 -0.00020 -0.00028 52 7 C 1S -0.00002 0.00000 0.00004 -0.00010 -0.00023 53 2S -0.00015 0.00002 0.00012 -0.00040 -0.00085 54 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 55 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 56 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 57 3S 0.00111 -0.00031 -0.00079 0.00145 0.00370 58 3PX 0.00007 0.00011 0.00019 -0.00089 -0.00076 59 3PY 0.00045 -0.00019 -0.00067 0.00035 0.00137 60 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 61 4XX 0.00003 0.00000 0.00004 -0.00005 -0.00013 62 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 63 4ZZ -0.00001 0.00001 0.00003 -0.00012 -0.00020 64 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 65 4XZ -0.00001 0.00001 0.00003 0.00009 0.00012 66 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 67 8 H 1S -0.00001 0.00000 -0.00002 -0.00006 -0.00005 68 2S 0.00009 -0.00004 -0.00025 -0.00007 0.00000 69 9 C 1S -0.00001 0.00000 -0.00002 -0.00010 0.00014 70 2S -0.00005 -0.00002 -0.00005 -0.00012 0.00029 71 2PX 0.00002 -0.00002 0.00006 0.00013 -0.00015 72 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 73 2PZ 0.00001 -0.00003 0.00000 0.00021 -0.00027 74 3S 0.00049 0.00002 0.00051 -0.00023 -0.00029 75 3PX -0.00004 -0.00011 -0.00002 -0.00055 0.00140 76 3PY -0.00009 0.00018 0.00001 -0.00019 0.00084 77 3PZ -0.00029 0.00035 -0.00041 -0.00027 0.00056 78 4XX -0.00002 0.00002 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ -0.00001 -0.00002 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 82 4XZ -0.00001 0.00003 -0.00003 -0.00001 0.00003 83 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 85 2S -0.00001 -0.00006 -0.00005 -0.00012 -0.00029 86 2PX -0.00002 0.00002 0.00006 0.00013 0.00015 87 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00001 88 2PZ -0.00003 0.00000 0.00000 0.00020 0.00028 89 3S -0.00007 0.00049 0.00051 -0.00023 0.00028 90 3PX -0.00011 -0.00006 -0.00001 -0.00053 -0.00141 91 3PY -0.00019 0.00006 -0.00001 0.00018 0.00084 92 3PZ 0.00040 -0.00022 -0.00041 -0.00026 -0.00057 93 4XX 0.00002 -0.00002 -0.00003 -0.00006 -0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00017 96 4XY 0.00000 0.00000 0.00002 0.00002 -0.00005 97 4XZ 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 98 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 99 11 C 1S -0.00001 0.00001 -0.00012 0.70709 -0.69728 100 2S 0.00003 0.00031 -0.00038 0.03486 -0.03535 101 2PX 0.00007 -0.00026 -0.00006 -0.00041 0.00036 102 2PY 0.00001 0.00015 0.00014 0.00024 0.00010 103 2PZ -0.00005 0.00020 0.00002 0.00061 -0.00066 104 3S 0.00048 -0.00221 0.00089 -0.00730 0.01894 105 3PX -0.00049 0.00099 -0.00066 -0.00005 -0.00024 106 3PY 0.00000 -0.00064 -0.00057 -0.00044 -0.00481 107 3PZ 0.00051 -0.00082 0.00080 -0.00082 0.00264 108 4XX -0.00005 0.00011 0.00007 -0.00643 0.00607 109 4YY -0.00012 0.00009 -0.00003 -0.00649 0.00585 110 4ZZ -0.00004 0.00005 -0.00003 -0.00639 0.00600 111 4XY -0.00002 -0.00008 0.00004 -0.00009 -0.00002 112 4XZ 0.00002 -0.00007 -0.00018 -0.00019 0.00019 113 4YZ 0.00002 0.00007 0.00000 -0.00007 0.00001 114 12 C 1S 0.00001 -0.00001 -0.00012 0.69694 0.70743 115 2S 0.00030 0.00009 -0.00038 0.03434 0.03585 116 2PX -0.00026 0.00002 -0.00006 -0.00041 -0.00036 117 2PY -0.00015 -0.00003 -0.00014 -0.00024 0.00010 118 2PZ 0.00021 -0.00001 0.00002 0.00060 0.00067 119 3S -0.00226 0.00006 0.00089 -0.00702 -0.01904 120 3PX 0.00107 -0.00030 -0.00066 -0.00005 0.00024 121 3PY 0.00063 0.00011 0.00057 0.00051 -0.00480 122 3PZ -0.00090 0.00034 0.00080 -0.00078 -0.00265 123 4XX 0.00012 -0.00002 0.00007 -0.00635 -0.00616 124 4YY 0.00011 -0.00010 -0.00003 -0.00641 -0.00594 125 4ZZ 0.00006 -0.00003 -0.00003 -0.00630 -0.00609 126 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00002 127 4XZ -0.00007 0.00001 -0.00018 -0.00019 -0.00019 128 4YZ -0.00007 -0.00003 0.00000 0.00007 0.00001 129 13 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 130 2S 0.00007 -0.00010 0.00012 0.00049 -0.00082 131 14 H 1S -0.00004 0.00009 -0.00007 -0.00005 0.00018 132 2S 0.00003 -0.00044 0.00010 -0.00027 0.00023 133 15 H 1S 0.00010 -0.00003 -0.00007 -0.00004 -0.00018 134 2S -0.00044 -0.00005 0.00011 -0.00027 -0.00023 135 16 H 1S -0.00003 0.00000 0.00001 0.00005 0.00013 136 2S -0.00011 0.00005 0.00012 0.00048 0.00083 137 17 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 138 2S 0.00011 0.00005 0.00039 0.00140 -0.00069 139 18 H 1S 0.00010 0.00006 0.00006 -0.00026 -0.00012 140 2S 0.00002 0.00012 0.00039 0.00139 0.00071 141 19 O 1S -0.09275 0.98836 -0.00007 -0.00003 0.00014 142 2S -0.00234 0.02563 0.00001 0.00009 0.00035 143 2PX -0.00003 0.00026 0.00009 -0.00008 0.00006 144 2PY 0.00010 -0.00088 0.00000 -0.00004 -0.00003 145 2PZ 0.00003 -0.00009 -0.00006 0.00006 -0.00002 146 3S 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0.30213 139 18 H 1S 0.52970 140 2S 0.30214 141 19 O 1S 1.99234 142 2S 0.89931 143 2PX 0.93697 144 2PY 0.96350 145 2PZ 1.01243 146 3S 1.00626 147 3PX 0.52121 148 3PY 0.55955 149 3PZ 0.56885 150 4XX 0.00128 151 4YY -0.00121 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93694 159 2PY 0.96361 160 2PZ 1.01233 161 3S 1.00625 162 3PX 0.52120 163 3PY 0.55965 164 3PZ 0.56876 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72997 174 2PY 0.53059 175 2PZ 0.72497 176 3S 0.45532 177 3PX 0.24760 178 3PY 0.09849 179 3PZ 0.23704 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54161 187 2S 0.31782 188 23 H 1S 0.54013 189 2S 0.30935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906375 0.367134 0.553372 -0.042419 0.509899 -0.051757 2 H 0.367134 0.624218 -0.052130 -0.007995 -0.051746 -0.007408 3 C 0.553372 -0.052130 4.999343 0.361912 -0.043937 0.006077 4 H -0.042419 -0.007995 0.361912 0.613634 0.007380 -0.000145 5 C 0.509899 -0.051746 -0.043937 0.007380 4.906069 0.367126 6 H -0.051757 -0.007408 0.006077 -0.000145 0.367126 0.624225 7 C -0.043950 0.006076 -0.022711 0.000137 0.553529 -0.052124 8 H 0.007378 -0.000145 0.000137 -0.000004 -0.042415 -0.007995 9 C -0.023513 0.005698 0.374465 -0.051197 -0.031229 -0.000156 10 C -0.031233 -0.000155 -0.033016 0.005215 -0.023523 0.005699 11 C -0.016940 0.000630 0.109677 -0.008912 -0.022814 -0.000074 12 C -0.022845 -0.000075 -0.006326 0.001102 -0.016840 0.000631 13 H -0.005870 -0.000050 -0.039439 -0.000655 0.001690 -0.000001 14 H 0.003495 -0.000199 -0.033807 -0.000668 0.001073 0.000017 15 H 0.001075 0.000017 0.001385 -0.000156 0.003490 -0.000199 16 H 0.001685 -0.000001 0.002387 -0.000112 -0.005857 -0.000050 17 H -0.004217 0.000299 -0.018648 -0.000383 0.002104 0.000020 18 H 0.002108 0.000020 0.001040 -0.000034 -0.004209 0.000297 19 O 0.000582 -0.000014 -0.010805 0.000524 0.000474 0.000001 20 O 0.000474 0.000001 -0.000389 -0.000011 0.000578 -0.000014 21 C -0.000126 0.000000 0.000260 -0.000038 -0.000126 0.000000 22 H -0.000062 0.000000 0.000714 0.000009 -0.000061 0.000000 23 H 0.000006 0.000000 -0.000074 0.000000 0.000006 0.000000 7 8 9 10 11 12 1 C -0.043950 0.007378 -0.023513 -0.031233 -0.016940 -0.022845 2 H 0.006076 -0.000145 0.005698 -0.000155 0.000630 -0.000075 3 C -0.022711 0.000137 0.374465 -0.033016 0.109677 -0.006326 4 H 0.000137 -0.000004 -0.051197 0.005215 -0.008912 0.001102 5 C 0.553529 -0.042415 -0.031229 -0.023523 -0.022814 -0.016840 6 H -0.052124 -0.007995 -0.000156 0.005699 -0.000074 0.000631 7 C 4.999171 0.361913 -0.033030 0.374490 -0.006317 0.109572 8 H 0.361913 0.613636 0.005215 -0.051203 0.001097 -0.008889 9 C -0.033030 0.005215 5.060587 0.333673 -0.004139 -0.014430 10 C 0.374490 -0.051203 0.333673 5.060584 -0.014409 -0.004095 11 C -0.006317 0.001097 -0.004139 -0.014409 4.923761 0.490257 12 C 0.109572 -0.008889 -0.014430 -0.004095 0.490257 4.923651 13 H 0.002381 -0.000112 0.375821 -0.034056 0.002065 0.000341 14 H 0.001391 -0.000156 0.352753 -0.027677 -0.010495 0.000553 15 H -0.033822 -0.000664 -0.027668 0.352738 0.000552 -0.010523 16 H -0.039431 -0.000657 -0.034065 0.375822 0.000341 0.002063 17 H 0.001041 -0.000033 0.000463 0.000285 0.381034 -0.042179 18 H -0.018598 -0.000377 0.000286 0.000458 -0.042178 0.381023 19 O -0.000388 -0.000011 -0.004496 0.000319 0.230614 -0.039168 20 O -0.010781 0.000522 0.000322 -0.004505 -0.039182 0.230675 21 C 0.000261 -0.000038 -0.000446 -0.000447 -0.058176 -0.058176 22 H 0.000713 0.000009 0.000521 0.000526 0.004888 0.004887 23 H -0.000074 0.000000 0.000065 0.000065 0.003982 0.003983 13 14 15 16 17 18 1 C -0.005870 0.003495 0.001075 0.001685 -0.004217 0.002108 2 H -0.000050 -0.000199 0.000017 -0.000001 0.000299 0.000020 3 C -0.039439 -0.033807 0.001385 0.002387 -0.018648 0.001040 4 H -0.000655 -0.000668 -0.000156 -0.000112 -0.000383 -0.000034 5 C 0.001690 0.001073 0.003490 -0.005857 0.002104 -0.004209 6 H -0.000001 0.000017 -0.000199 -0.000050 0.000020 0.000297 7 C 0.002381 0.001391 -0.033822 -0.039431 0.001041 -0.018598 8 H -0.000112 -0.000156 -0.000664 -0.000657 -0.000033 -0.000377 9 C 0.375821 0.352753 -0.027668 -0.034065 0.000463 0.000286 10 C -0.034056 -0.027677 0.352738 0.375822 0.000285 0.000458 11 C 0.002065 -0.010495 0.000552 0.000341 0.381034 -0.042178 12 C 0.000341 0.000553 -0.010523 0.002063 -0.042179 0.381023 13 H 0.602082 -0.042560 0.004406 -0.012447 -0.000059 0.000003 14 H -0.042560 0.605918 -0.012410 0.004403 0.000522 -0.000050 15 H 0.004406 -0.012410 0.605957 -0.042578 -0.000050 0.000523 16 H -0.012447 0.004403 -0.042578 0.602109 0.000003 -0.000059 17 H -0.000059 0.000522 -0.000050 0.000003 0.540719 -0.000191 18 H 0.000003 -0.000050 0.000523 -0.000059 -0.000191 0.540667 19 O 0.000029 0.013073 0.000124 -0.000028 -0.036733 0.002500 20 O -0.000028 0.000123 0.013092 0.000029 0.002500 -0.036733 21 C -0.000014 -0.000291 -0.000292 -0.000014 0.005648 0.005650 22 H 0.000088 -0.001800 -0.001807 0.000088 -0.000394 -0.000393 23 H -0.000002 0.000259 0.000259 -0.000002 0.000082 0.000081 19 20 21 22 23 1 C 0.000582 0.000474 -0.000126 -0.000062 0.000006 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C -0.010805 -0.000389 0.000260 0.000714 -0.000074 4 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 5 C 0.000474 0.000578 -0.000126 -0.000061 0.000006 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.000388 -0.010781 0.000261 0.000713 -0.000074 8 H -0.000011 0.000522 -0.000038 0.000009 0.000000 9 C -0.004496 0.000322 -0.000446 0.000521 0.000065 10 C 0.000319 -0.004505 -0.000447 0.000526 0.000065 11 C 0.230614 -0.039182 -0.058176 0.004888 0.003982 12 C -0.039168 0.230675 -0.058176 0.004887 0.003983 13 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 14 H 0.013073 0.000123 -0.000291 -0.001800 0.000259 15 H 0.000124 0.013092 -0.000292 -0.001807 0.000259 16 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 17 H -0.036733 0.002500 0.005648 -0.000394 0.000082 18 H 0.002500 -0.036733 0.005650 -0.000393 0.000081 19 O 8.190610 -0.042481 0.255666 -0.050937 -0.035483 20 O -0.042481 8.190519 0.255643 -0.050927 -0.035480 21 C 0.255666 0.255643 4.669042 0.360635 0.366214 22 H -0.050937 -0.050927 0.360635 0.665491 -0.072756 23 H -0.035483 -0.035480 0.366214 -0.072756 0.618348 Mulliken charges: 1 1 C -0.110651 2 H 0.115823 3 C -0.149488 4 H 0.122815 5 C -0.110659 6 H 0.115829 7 C -0.149450 8 H 0.122792 9 C -0.285500 10 C -0.285555 11 C 0.074738 12 C 0.074808 13 H 0.146386 14 H 0.146532 15 H 0.146551 16 H 0.146369 17 H 0.168167 18 H 0.168165 19 O -0.473974 20 O -0.473947 21 C 0.199164 22 H 0.140568 23 H 0.150520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005172 3 C -0.026673 5 C 0.005170 7 C -0.026658 9 C 0.007418 10 C 0.007365 11 C 0.242904 12 C 0.242973 19 O -0.473974 20 O -0.473947 21 C 0.490252 Electronic spatial extent (au): = 1462.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2915 Y= 0.0000 Z= -0.2508 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2574 ZZ= -61.0981 XY= 0.0000 XZ= -2.5916 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5886 YY= -1.7854 ZZ= 3.3740 XY= 0.0000 XZ= -2.5916 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3357 YYY= 0.0046 ZZZ= -4.5882 XYY= 4.5851 XXY= -0.0050 XXZ= 2.3209 XZZ= -4.2931 YZZ= -0.0015 YYZ= -4.6302 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4140 YYYY= -454.0232 ZZZZ= -400.7911 XXXY= 0.0046 XXXZ= -25.2421 YYYX= -0.0062 YYYZ= -0.0028 ZZZX= 1.4193 ZZZY= 0.0098 XXYY= -270.3197 XXZZ= -230.4675 YYZZ= -137.0147 XXYZ= -0.0097 YYXZ= -2.4751 ZZXY= -0.0014 N-N= 6.505290167006D+02 E-N=-2.466026637667D+03 KE= 4.958567623634D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176845 29.026243 2 O -19.176824 29.026259 3 O -10.292298 15.888379 4 O -10.238597 15.880969 5 O -10.238015 15.892083 6 O -10.186433 15.889609 7 O -10.186408 15.884903 8 O -10.180366 15.882765 9 O -10.180190 15.889178 10 O -10.169363 15.876090 11 O -10.168861 15.885786 12 O -1.107171 2.296513 13 O -1.013198 2.785727 14 O -0.829081 1.400536 15 O -0.765912 1.721711 16 O -0.733692 1.473738 17 O -0.728675 1.513940 18 O -0.643759 1.895244 19 O -0.614532 1.756625 20 O -0.603988 1.457125 21 O -0.584673 1.408518 22 O -0.532374 1.336114 23 O -0.511535 1.178838 24 O -0.494176 0.995999 25 O -0.470194 1.352503 26 O -0.446717 1.573895 27 O -0.443550 1.142400 28 O -0.441057 1.574349 29 O -0.405579 1.357433 30 O -0.397903 1.212982 31 O -0.389633 1.719422 32 O -0.384143 1.292144 33 O -0.373281 1.574737 34 O -0.355260 2.367245 35 O -0.348812 1.413568 36 O -0.328581 1.796729 37 O -0.319423 1.470088 38 O -0.317077 1.391308 39 O -0.286260 1.368406 40 O -0.198001 1.279495 41 O -0.185598 1.798781 42 V -0.006987 1.479502 43 V 0.010186 1.673694 44 V 0.083783 0.939998 45 V 0.112323 0.984426 46 V 0.119128 1.770228 47 V 0.122480 1.842665 48 V 0.123164 1.000292 49 V 0.135170 1.073449 50 V 0.144245 1.535425 51 V 0.145257 1.041243 52 V 0.163937 1.653199 53 V 0.171445 1.388439 54 V 0.177649 1.367766 55 V 0.192696 1.270971 56 V 0.197767 2.353209 57 V 0.203005 1.219686 58 V 0.228858 1.314754 59 V 0.236122 1.143549 60 V 0.242718 1.412405 61 V 0.249118 1.439800 62 V 0.304390 1.683483 63 V 0.313633 1.479569 64 V 0.326619 1.752190 65 V 0.370140 2.525711 66 V 0.432164 1.929604 67 V 0.473977 1.814271 68 V 0.477981 1.842652 69 V 0.491395 1.616009 70 V 0.508297 2.036390 71 V 0.523173 2.095532 72 V 0.546531 2.522744 73 V 0.547877 1.755810 74 V 0.548670 2.108091 75 V 0.568902 2.371414 76 V 0.579348 2.171877 77 V 0.607437 2.323848 78 V 0.613355 1.950964 79 V 0.618234 1.942514 80 V 0.636307 2.358857 81 V 0.663086 2.521670 82 V 0.678634 2.531999 83 V 0.712831 2.399404 84 V 0.722925 2.418503 85 V 0.740943 2.512514 86 V 0.751893 2.579648 87 V 0.775358 2.174234 88 V 0.795756 2.393771 89 V 0.798778 2.614783 90 V 0.810689 2.533315 91 V 0.828477 2.500815 92 V 0.842076 2.285664 93 V 0.854433 2.766045 94 V 0.864508 2.706428 95 V 0.880611 2.597148 96 V 0.884454 2.489448 97 V 0.885202 2.710570 98 V 0.887091 2.868372 99 V 0.898054 2.577247 100 V 0.913829 2.700617 101 V 0.937171 2.656001 102 V 0.940295 2.589355 103 V 0.951224 2.715012 104 V 1.007926 2.256275 105 V 1.014395 2.335868 106 V 1.022971 2.836288 107 V 1.027233 2.465353 108 V 1.092081 3.076063 109 V 1.099199 2.653907 110 V 1.114148 2.823764 111 V 1.149210 2.615925 112 V 1.151831 2.999970 113 V 1.189425 2.470902 114 V 1.204049 2.548164 115 V 1.251252 2.394744 116 V 1.264399 2.522586 117 V 1.367285 2.620217 118 V 1.370429 2.851721 119 V 1.398324 2.557592 120 V 1.427104 2.655507 121 V 1.432153 2.569716 122 V 1.438567 2.643517 123 V 1.475724 2.604508 124 V 1.492052 2.727379 125 V 1.526425 2.731779 126 V 1.585283 2.729135 127 V 1.639971 2.848165 128 V 1.661063 2.867769 129 V 1.720433 2.847693 130 V 1.723417 2.956055 131 V 1.758471 2.890095 132 V 1.770890 3.084045 133 V 1.794193 3.089670 134 V 1.860014 3.080354 135 V 1.877777 3.223070 136 V 1.885345 3.369109 137 V 1.908408 3.243870 138 V 1.935594 3.247704 139 V 1.958249 3.419573 140 V 1.976508 3.549640 141 V 1.978371 3.696323 142 V 1.981016 3.554532 143 V 2.000536 3.502566 144 V 2.019378 3.666161 145 V 2.041567 3.521443 146 V 2.088893 3.490939 147 V 2.120218 3.689751 148 V 2.140819 3.517740 149 V 2.160256 3.640832 150 V 2.230093 3.505912 151 V 2.254867 3.549584 152 V 2.262022 3.557646 153 V 2.279855 3.600185 154 V 2.291948 3.679815 155 V 2.309584 3.817833 156 V 2.318541 3.601869 157 V 2.371176 3.779184 158 V 2.401509 3.844995 159 V 2.434367 3.875109 160 V 2.448100 3.771339 161 V 2.451444 3.854248 162 V 2.484071 3.927498 163 V 2.522292 3.909360 164 V 2.545387 4.007215 165 V 2.598914 4.362586 166 V 2.627412 4.427890 167 V 2.645169 4.262198 168 V 2.675689 4.223192 169 V 2.692966 4.304498 170 V 2.694423 4.369064 171 V 2.736153 4.291646 172 V 2.765951 4.303126 173 V 2.803886 4.577567 174 V 2.866867 4.485930 175 V 2.879931 4.651862 176 V 2.944571 4.768134 177 V 3.105785 4.916558 178 V 3.131205 4.838777 179 V 4.006256 10.862574 180 V 4.105746 10.794598 181 V 4.127659 10.147710 182 V 4.252004 10.394805 183 V 4.268093 10.249988 184 V 4.362058 10.479340 185 V 4.370160 10.258806 186 V 4.448555 10.340474 187 V 4.489334 10.367700 188 V 4.649656 10.705350 189 V 4.874482 11.552445 Total kinetic energy from orbitals= 4.958567623634D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RB3LYP|6-31G(d)|C9H12O2|JD2615|11-M ar-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,2.11 89163245,0.7109190276,-0.6453068681|H,2.6867041617,1.2560996091,-1.396 8304673|C,1.1716345608,1.3659435766,0.1268763637|H,1.0674951495,2.4463 245026,0.0373844192|C,2.121952655,-0.6968247221,-0.6517472344|H,2.6921 127822,-1.2326375986,-1.4081995445|C,1.177698684,-1.363087107,0.114469 3494|H,1.0781078702,-2.4430097781,0.0148677842|C,0.7204161123,0.773459 7466,1.4463460208|C,0.723395251,-0.7847060715,1.4390926772|C,-0.737585 0576,0.6977074244,-0.9992851043|C,-0.7351121629,-0.6914799347,-1.00584 83022|H,1.4059154562,1.1339687862,2.2258802016|H,-0.2643986083,1.17477 46004,1.7096166587|H,-0.2600605823,-1.1922609549,1.6978131692|H,1.4096 289119,-1.1498400016,2.2158271252|H,-0.4553611736,1.3519617876,-1.8072 607112|H,-0.4501713404,-1.3372524411,-1.8196545269|O,-1.8250374213,1.1 455686932,-0.252872093|O,-1.8209254703,-1.1502594387,-0.2638222852|C,- 2.4341089425,-0.006172196,0.3228259474|H,-2.2717863959,-0.0110904202,1 .4094174332|H,-3.509822764,-0.0070730899,0.1027089872||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.488669|RMSD=8.971e-009|RMSF=5.814e-006|Dip ole=-0.1108229,0.0002594,-0.1029804|Quadrupole=-1.0281325,-1.3272613,2 .3553939,0.0094168,-2.0623906,-0.0213569|PG=C01 [X(C9H12O2)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 23 minutes 21.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:13:40 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1189163245,0.7109190276,-0.6453068681 H,0,2.6867041617,1.2560996091,-1.3968304673 C,0,1.1716345608,1.3659435766,0.1268763637 H,0,1.0674951495,2.4463245026,0.0373844192 C,0,2.121952655,-0.6968247221,-0.6517472344 H,0,2.6921127822,-1.2326375986,-1.4081995445 C,0,1.177698684,-1.363087107,0.1144693494 H,0,1.0781078702,-2.4430097781,0.0148677842 C,0,0.7204161123,0.7734597466,1.4463460208 C,0,0.723395251,-0.7847060715,1.4390926772 C,0,-0.7375850576,0.6977074244,-0.9992851043 C,0,-0.7351121629,-0.6914799347,-1.0058483022 H,0,1.4059154562,1.1339687862,2.2258802016 H,0,-0.2643986083,1.1747746004,1.7096166587 H,0,-0.2600605823,-1.1922609549,1.6978131692 H,0,1.4096289119,-1.1498400016,2.2158271252 H,0,-0.4553611736,1.3519617876,-1.8072607112 H,0,-0.4501713404,-1.3372524411,-1.8196545269 O,0,-1.8250374213,1.1455686932,-0.252872093 O,0,-1.8209254703,-1.1502594387,-0.2638222852 C,0,-2.4341089425,-0.006172196,0.3228259474 H,0,-2.2717863959,-0.0110904202,1.4094174332 H,0,-3.509822764,-0.0070730899,0.1027089872 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4078 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.3151 calculate D2E/DX2 analytically ! ! R7 R(3,17) 2.5275 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.3866 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3162 calculate D2E/DX2 analytically ! ! R13 R(7,18) 2.5281 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(10,16) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(11,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(12,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(14,22) 2.3507 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2873 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.4512 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.2217 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 120.2449 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 98.9832 calculate D2E/DX2 analytically ! ! A7 A(1,3,17) 90.6304 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 115.5315 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 99.6428 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 83.1686 calculate D2E/DX2 analytically ! ! A11 A(9,3,11) 93.7356 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 118.1999 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 119.7781 calculate D2E/DX2 analytically ! ! A14 A(1,5,7) 118.4573 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 120.2846 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 119.2229 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 120.2574 calculate D2E/DX2 analytically ! ! A18 A(5,7,12) 98.9619 calculate D2E/DX2 analytically ! ! A19 A(5,7,18) 90.6203 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 115.5358 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 99.658 calculate D2E/DX2 analytically ! ! A22 A(8,7,18) 83.182 calculate D2E/DX2 analytically ! ! A23 A(10,7,12) 93.7015 calculate D2E/DX2 analytically ! ! A24 A(10,7,18) 118.1566 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 112.7316 calculate D2E/DX2 analytically ! ! A26 A(3,9,13) 107.6806 calculate D2E/DX2 analytically ! ! A27 A(3,9,14) 109.4958 calculate D2E/DX2 analytically ! ! A28 A(10,9,13) 109.2793 calculate D2E/DX2 analytically ! ! A29 A(10,9,14) 111.663 calculate D2E/DX2 analytically ! ! A30 A(13,9,14) 105.671 calculate D2E/DX2 analytically ! ! A31 A(7,10,9) 112.7295 calculate D2E/DX2 analytically ! ! A32 A(7,10,15) 109.4889 calculate D2E/DX2 analytically ! ! A33 A(7,10,16) 107.6907 calculate D2E/DX2 analytically ! ! A34 A(9,10,15) 111.6657 calculate D2E/DX2 analytically ! ! A35 A(9,10,16) 109.2794 calculate D2E/DX2 analytically ! ! A36 A(15,10,16) 105.6674 calculate D2E/DX2 analytically ! ! A37 A(3,11,12) 106.8258 calculate D2E/DX2 analytically ! ! A38 A(3,11,19) 106.8788 calculate D2E/DX2 analytically ! ! A39 A(12,11,17) 127.107 calculate D2E/DX2 analytically ! ! A40 A(12,11,19) 108.9923 calculate D2E/DX2 analytically ! ! A41 A(17,11,19) 114.2776 calculate D2E/DX2 analytically ! ! A42 A(7,12,11) 106.8062 calculate D2E/DX2 analytically ! ! A43 A(7,12,20) 106.8937 calculate D2E/DX2 analytically ! ! A44 A(11,12,18) 127.1202 calculate D2E/DX2 analytically ! ! A45 A(11,12,20) 108.994 calculate D2E/DX2 analytically ! ! A46 A(18,12,20) 114.28 calculate D2E/DX2 analytically ! ! A47 A(9,14,22) 123.5142 calculate D2E/DX2 analytically ! ! A48 A(11,19,21) 106.8833 calculate D2E/DX2 analytically ! ! A49 A(12,20,21) 106.8834 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 107.3922 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 109.8875 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 109.7891 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 109.8842 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 109.786 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A56 A(14,22,21) 104.4899 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.5993 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -159.473 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 100.8247 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,17) 76.9226 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,4) -171.6821 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,9) 34.4442 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,11) -65.2581 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,17) -89.1602 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,6) 0.0026 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) -166.1635 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,6) 166.158 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,7) -0.0081 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,10) -32.6432 calculate D2E/DX2 analytically ! ! D14 D(1,3,9,13) 87.9725 calculate D2E/DX2 analytically ! ! D15 D(1,3,9,14) -157.5962 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,10) 172.5645 calculate D2E/DX2 analytically ! ! D17 D(4,3,9,13) -66.8198 calculate D2E/DX2 analytically ! ! D18 D(4,3,9,14) 47.6115 calculate D2E/DX2 analytically ! ! D19 D(11,3,9,10) 70.019 calculate D2E/DX2 analytically ! ! D20 D(11,3,9,13) -169.3653 calculate D2E/DX2 analytically ! ! D21 D(11,3,9,14) -54.934 calculate D2E/DX2 analytically ! ! D22 D(17,3,9,10) 76.4487 calculate D2E/DX2 analytically ! ! D23 D(17,3,9,13) -162.9356 calculate D2E/DX2 analytically ! ! D24 D(17,3,9,14) -48.5043 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,12) 56.5286 calculate D2E/DX2 analytically ! ! D26 D(1,3,11,19) 173.0837 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,12) 178.4122 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,19) -65.0326 calculate D2E/DX2 analytically ! ! D29 D(9,3,11,12) -64.8949 calculate D2E/DX2 analytically ! ! D30 D(9,3,11,19) 51.6603 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,8) 171.6669 calculate D2E/DX2 analytically ! ! D32 D(1,5,7,10) -34.414 calculate D2E/DX2 analytically ! ! D33 D(1,5,7,12) 65.2378 calculate D2E/DX2 analytically ! ! D34 D(1,5,7,18) 89.1353 calculate D2E/DX2 analytically ! ! D35 D(6,5,7,8) 5.5731 calculate D2E/DX2 analytically ! ! D36 D(6,5,7,10) 159.4922 calculate D2E/DX2 analytically ! ! D37 D(6,5,7,12) -100.856 calculate D2E/DX2 analytically ! ! D38 D(6,5,7,18) -76.9585 calculate D2E/DX2 analytically ! ! D39 D(5,7,10,9) 32.5804 calculate D2E/DX2 analytically ! ! D40 D(5,7,10,15) 157.5302 calculate D2E/DX2 analytically ! ! D41 D(5,7,10,16) -88.0409 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,9) -172.5843 calculate D2E/DX2 analytically ! ! D43 D(8,7,10,15) -47.6346 calculate D2E/DX2 analytically ! ! D44 D(8,7,10,16) 66.7943 calculate D2E/DX2 analytically ! ! D45 D(12,7,10,9) -70.0383 calculate D2E/DX2 analytically ! ! D46 D(12,7,10,15) 54.9114 calculate D2E/DX2 analytically ! ! D47 D(12,7,10,16) 169.3404 calculate D2E/DX2 analytically ! ! D48 D(18,7,10,9) -76.4725 calculate D2E/DX2 analytically ! ! D49 D(18,7,10,15) 48.4773 calculate D2E/DX2 analytically ! ! D50 D(18,7,10,16) 162.9062 calculate D2E/DX2 analytically ! ! D51 D(5,7,12,11) -56.5141 calculate D2E/DX2 analytically ! ! D52 D(5,7,12,20) -173.0689 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,11) -178.3969 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,20) 65.0482 calculate D2E/DX2 analytically ! ! D55 D(10,7,12,11) 64.911 calculate D2E/DX2 analytically ! ! D56 D(10,7,12,20) -51.6439 calculate D2E/DX2 analytically ! ! D57 D(3,9,10,7) 0.0368 calculate D2E/DX2 analytically ! ! D58 D(3,9,10,15) -123.7172 calculate D2E/DX2 analytically ! ! D59 D(3,9,10,16) 119.7442 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,7) -119.6593 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,15) 116.5868 calculate D2E/DX2 analytically ! ! D62 D(13,9,10,16) 0.0482 calculate D2E/DX2 analytically ! ! D63 D(14,9,10,7) 123.7994 calculate D2E/DX2 analytically ! ! D64 D(14,9,10,15) 0.0454 calculate D2E/DX2 analytically ! ! D65 D(14,9,10,16) -116.4932 calculate D2E/DX2 analytically ! ! D66 D(3,9,14,22) 101.4554 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,22) -24.1143 calculate D2E/DX2 analytically ! ! D68 D(13,9,14,22) -142.8266 calculate D2E/DX2 analytically ! ! D69 D(3,11,12,7) -0.005 calculate D2E/DX2 analytically ! ! D70 D(3,11,12,18) -101.1566 calculate D2E/DX2 analytically ! ! D71 D(3,11,12,20) 115.1462 calculate D2E/DX2 analytically ! ! D72 D(17,11,12,7) 101.1839 calculate D2E/DX2 analytically ! ! D73 D(17,11,12,18) 0.0322 calculate D2E/DX2 analytically ! ! D74 D(17,11,12,20) -143.665 calculate D2E/DX2 analytically ! ! D75 D(19,11,12,7) -115.148 calculate D2E/DX2 analytically ! ! D76 D(19,11,12,18) 143.7003 calculate D2E/DX2 analytically ! ! D77 D(19,11,12,20) 0.0031 calculate D2E/DX2 analytically ! ! D78 D(3,11,19,21) -109.4621 calculate D2E/DX2 analytically ! ! D79 D(12,11,19,21) 5.6467 calculate D2E/DX2 analytically ! ! D80 D(17,11,19,21) 154.4262 calculate D2E/DX2 analytically ! ! D81 D(7,12,20,21) 109.4432 calculate D2E/DX2 analytically ! ! D82 D(11,12,20,21) -5.6514 calculate D2E/DX2 analytically ! ! D83 D(18,12,20,21) -154.4603 calculate D2E/DX2 analytically ! ! D84 D(9,14,22,21) -72.6019 calculate D2E/DX2 analytically ! ! D85 D(11,19,21,20) -9.0437 calculate D2E/DX2 analytically ! ! D86 D(11,19,21,22) 110.4501 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,23) -128.364 calculate D2E/DX2 analytically ! ! D88 D(12,20,21,19) 9.0457 calculate D2E/DX2 analytically ! ! D89 D(12,20,21,22) -110.4502 calculate D2E/DX2 analytically ! ! D90 D(12,20,21,23) 128.368 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,14) -27.6409 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,14) 90.3192 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,14) -148.6639 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 2.118916 0.710919 -0.645307 2 1 0 2.686704 1.256100 -1.396830 3 6 0 1.171635 1.365944 0.126876 4 1 0 1.067495 2.446325 0.037384 5 6 0 2.121953 -0.696825 -0.651747 6 1 0 2.692113 -1.232638 -1.408200 7 6 0 1.177699 -1.363087 0.114469 8 1 0 1.078108 -2.443010 0.014868 9 6 0 0.720416 0.773460 1.446346 10 6 0 0.723395 -0.784706 1.439093 11 6 0 -0.737585 0.697707 -0.999285 12 6 0 -0.735112 -0.691480 -1.005848 13 1 0 1.405915 1.133969 2.225880 14 1 0 -0.264399 1.174775 1.709617 15 1 0 -0.260061 -1.192261 1.697813 16 1 0 1.409629 -1.149840 2.215827 17 1 0 -0.455361 1.351962 -1.807261 18 1 0 -0.450171 -1.337252 -1.819655 19 8 0 -1.825037 1.145569 -0.252872 20 8 0 -1.820925 -1.150259 -0.263822 21 6 0 -2.434109 -0.006172 0.322826 22 1 0 -2.271786 -0.011090 1.409417 23 1 0 -3.509823 -0.007073 0.102709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088298 0.000000 3 C 1.386603 2.151554 0.000000 4 H 2.140838 2.468896 1.089072 0.000000 5 C 1.407762 2.165181 2.400911 3.386173 0.000000 6 H 2.165172 2.488769 3.379488 4.273623 1.088301 7 C 2.400969 3.379536 2.729066 3.811785 1.386582 8 H 3.386204 4.273627 3.811747 4.889398 2.140829 9 C 2.516888 3.490399 1.515135 2.214523 2.920280 10 C 2.920461 4.007734 2.558930 3.538750 2.517002 11 C 2.878381 3.492220 2.315146 2.718577 3.200384 12 C 3.200342 3.956610 3.025184 3.766105 2.878930 13 H 2.988487 3.844394 2.124739 2.574164 3.485004 14 H 3.382457 4.285515 2.145648 2.487396 3.843644 15 H 3.843415 4.924907 3.325959 4.214111 3.382289 16 H 3.485915 4.524463 3.278647 4.218420 2.989249 17 H 2.896200 3.170208 2.527488 2.630482 3.489310 18 H 3.489170 4.091973 3.704930 4.479661 2.896546 19 O 3.987192 4.655821 3.028666 3.184801 4.374042 20 O 4.373999 5.233832 3.929292 4.622674 3.987778 21 C 4.709728 5.547367 3.862963 4.284559 4.710042 22 H 4.901169 5.836731 3.924064 4.367169 4.901385 23 H 5.723438 6.499321 4.878709 5.193772 5.723797 6 7 8 9 10 6 H 0.000000 7 C 2.151508 0.000000 8 H 2.468832 1.089069 0.000000 9 C 4.007548 2.558874 3.538750 0.000000 10 C 3.490496 1.515105 2.214545 1.558186 0.000000 11 C 3.956801 3.025828 3.766876 2.848266 3.205885 12 C 3.492937 2.316250 2.719832 3.205911 2.848451 13 H 4.523457 3.278022 4.217915 1.098886 2.183159 14 H 4.925177 3.326392 4.214601 1.095548 2.210992 15 H 4.285356 2.145533 2.487443 2.211024 1.095547 16 H 3.845151 2.124846 2.574183 2.183162 1.098888 17 H 4.092187 3.705593 4.480345 3.507574 4.061235 18 H 3.170834 2.528134 2.631313 4.061052 3.507421 19 O 5.234051 3.929977 4.623617 3.083041 3.617073 20 O 4.656597 3.029876 3.186419 3.617152 3.083361 21 C 5.547866 3.863908 4.285870 3.438190 3.438313 22 H 5.837074 3.924759 4.368157 3.093567 3.093618 23 H 6.499912 4.879730 5.195249 4.506608 4.506747 11 12 13 14 15 11 C 0.000000 12 C 1.389205 0.000000 13 H 3.897000 4.284896 0.000000 14 H 2.790994 3.328397 1.748754 0.000000 15 H 3.327814 2.790384 2.909583 2.367069 0.000000 16 H 4.284963 3.897333 2.283834 2.909029 1.748714 17 H 1.077276 2.212731 4.447257 3.526512 4.335522 18 H 2.212843 1.077262 5.091006 4.335960 3.525584 19 O 1.392934 2.264875 4.072273 2.507550 3.423415 20 O 2.264843 1.392865 4.672132 3.423890 2.507205 21 C 2.263099 2.263098 4.434786 2.832925 2.832646 22 H 2.942451 2.942415 3.937418 2.350745 2.350612 23 H 3.065356 3.065344 5.474880 3.809422 3.809197 16 17 18 19 20 16 H 0.000000 17 H 5.091408 0.000000 18 H 4.447369 2.689248 0.000000 19 O 4.671878 2.082003 3.241830 0.000000 20 O 4.072486 3.241617 2.081958 2.295858 0.000000 21 C 4.434608 3.208931 3.209051 1.424396 1.424460 22 H 3.936987 3.937554 3.937498 2.073801 2.073816 23 H 5.474686 3.850285 3.850497 2.072082 2.072099 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098004 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109463 0.704489 -0.726438 2 1 0 2.648922 1.245428 -1.501526 3 6 0 1.193538 1.364512 0.078620 4 1 0 1.087808 2.444685 -0.011509 5 6 0 2.109954 -0.703273 -0.726875 6 1 0 2.649832 -1.243340 -1.502282 7 6 0 1.194672 -1.364553 0.077845 8 1 0 1.089576 -2.444712 -0.013175 9 6 0 0.792250 0.778490 1.416970 10 6 0 0.792408 -0.779695 1.416377 11 6 0 -0.758523 0.694894 -0.970651 12 6 0 -0.758569 -0.694311 -0.971269 13 1 0 1.507706 1.141099 2.168094 14 1 0 -0.181096 1.182696 1.716034 15 1 0 -0.181074 -1.184372 1.714356 16 1 0 1.507307 -1.142734 2.167827 17 1 0 -0.506403 1.345177 -1.791681 18 1 0 -0.506078 -1.344070 -1.792582 19 8 0 -1.815841 1.147897 -0.185073 20 8 0 -1.815896 -1.147961 -0.186199 21 6 0 -2.404281 -0.000274 0.418537 22 1 0 -2.200445 -0.000835 1.498122 23 1 0 -3.487640 -0.000185 0.239803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101042 1.0127035 0.9486353 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986307461183 1.331291154309 -1.372769676117 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 3.986307461183 1.331291154309 -1.372769676117 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 3.986307461183 1.331291154309 -1.372769676117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986307461183 1.331291154309 -1.372769676117 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.005737895512 2.353518475644 -2.837472969269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.005737895512 2.353518475644 -2.837472969269 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.255460364550 2.578553585752 0.148569454778 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 8 SP 3 bf 19 - 22 2.255460364550 2.578553585752 0.148569454778 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 9 SP 1 bf 23 - 26 2.255460364550 2.578553585752 0.148569454778 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.255460364550 2.578553585752 0.148569454778 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.055659163347 4.619785587159 -0.021749272897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.055659163347 4.619785587159 -0.021749272897 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.987235965615 -1.328992735610 -1.373594186969 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 14 SP 3 bf 36 - 39 3.987235965615 -1.328992735610 -1.373594186969 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 15 SP 1 bf 40 - 43 3.987235965615 -1.328992735610 -1.373594186969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.987235965615 -1.328992735610 -1.373594186969 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 5.007457498113 -2.349572910822 -2.838901863332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 5.007457498113 -2.349572910822 -2.838901863332 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.257602019289 -2.578632389679 0.147105819950 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 C7 Shell 20 SP 3 bf 53 - 56 2.257602019289 -2.578632389679 0.147105819950 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 C7 Shell 21 SP 1 bf 57 - 60 2.257602019289 -2.578632389679 0.147105819950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.257602019289 -2.578632389679 0.147105819950 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.058999858073 -4.619835777595 -0.024897535637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.058999858073 -4.619835777595 -0.024897535637 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497135720362 1.471133395623 2.677685306443 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 C9 Shell 26 SP 3 bf 70 - 73 1.497135720362 1.471133395623 2.677685306443 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 C9 Shell 27 SP 1 bf 74 - 77 1.497135720362 1.471133395623 2.677685306443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497135720362 1.471133395623 2.677685306443 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.497433747887 -1.473410326563 2.676564657634 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 C10 Shell 30 SP 3 bf 85 - 88 1.497433747887 -1.473410326563 2.676564657634 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 C10 Shell 31 SP 1 bf 89 - 92 1.497433747887 -1.473410326563 2.676564657634 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.497433747887 -1.473410326563 2.676564657634 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.433400619171 1.313159018068 -1.834263701338 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 C11 Shell 34 SP 3 bf 100 - 103 -1.433400619171 1.313159018068 -1.834263701338 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 C11 Shell 35 SP 1 bf 104 - 107 -1.433400619171 1.313159018068 -1.834263701338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.433400619171 1.313159018068 -1.834263701338 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.433487774603 -1.312057833753 -1.835431700633 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 C12 Shell 38 SP 3 bf 115 - 118 -1.433487774603 -1.312057833753 -1.835431700633 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 C12 Shell 39 SP 1 bf 119 - 122 -1.433487774603 -1.312057833753 -1.835431700633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.433487774603 -1.312057833753 -1.835431700633 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 2.849151806907 2.156365385113 4.097103414722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 2.849151806907 2.156365385113 4.097103414722 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -0.342222516676 2.234971822492 3.242834594966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -0.342222516676 2.234971822492 3.242834594966 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.342180926806 -2.238139125332 3.239663802269 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.342180926806 -2.238139125332 3.239663802269 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 2.848397267283 -2.159455185723 4.096599938138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 2.848397267283 -2.159455185723 4.096599938138 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.956962706043 2.542016563853 -3.385785971458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.956962706043 2.542016563853 -3.385785971458 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.956348332995 -2.539924952072 -3.387488252473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.956348332995 -2.539924952072 -3.387488252473 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431441546434 2.169211225806 -0.349737410712 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 O19 Shell 54 SP 3 bf 142 - 145 -3.431441546434 2.169211225806 -0.349737410712 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 O19 Shell 55 SP 1 bf 146 - 149 -3.431441546434 2.169211225806 -0.349737410712 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431441546434 2.169211225806 -0.349737410712 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431545604511 -2.169330975344 -0.351865109949 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 O20 Shell 58 SP 3 bf 157 - 160 -3.431545604511 -2.169330975344 -0.351865109949 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 O20 Shell 59 SP 1 bf 161 - 164 -3.431545604511 -2.169330975344 -0.351865109949 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431545604511 -2.169330975344 -0.351865109949 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543431783103 -0.000518095547 0.790919467759 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 C21 Shell 62 SP 3 bf 172 - 175 -4.543431783103 -0.000518095547 0.790919467759 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 C21 Shell 63 SP 1 bf 176 - 179 -4.543431783103 -0.000518095547 0.790919467759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543431783103 -0.000518095547 0.790919467759 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.158238832671 -0.001577622707 2.831040265931 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.158238832671 -0.001577622707 2.831040265931 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590683578545 -0.000348899306 0.453161365285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590683578545 -0.000348899306 0.453161365285 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5290167005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\exo_TS_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668982 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.69D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22886 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72292 0.74094 0.75189 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79878 0.81069 0.82848 Alpha virt. eigenvalues -- 0.84208 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91383 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00793 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02723 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20405 1.25125 1.26440 Alpha virt. eigenvalues -- 1.36728 1.37043 1.39832 1.42710 1.43215 Alpha virt. eigenvalues -- 1.43857 1.47572 1.49205 1.52642 1.58528 Alpha virt. eigenvalues -- 1.63997 1.66106 1.72043 1.72342 1.75847 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90841 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01938 2.04157 2.08889 Alpha virt. eigenvalues -- 2.12022 2.14082 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27986 2.29195 2.30958 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54539 2.59891 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69297 2.69442 2.73615 Alpha virt. eigenvalues -- 2.76595 2.80389 2.86687 2.87993 2.94457 Alpha virt. eigenvalues -- 3.10579 3.13121 4.00626 4.10575 4.12766 Alpha virt. eigenvalues -- 4.25200 4.26809 4.36206 4.37016 4.44855 Alpha virt. eigenvalues -- 4.48933 4.64966 4.87448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00050 -0.00106 0.00019 0.00040 0.00110 7 3PX -0.00021 0.00041 -0.00024 0.00002 -0.00054 8 3PY -0.00026 0.00007 -0.00025 0.00018 -0.00035 9 3PZ 0.00017 -0.00023 0.00019 -0.00007 0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00007 0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 17 2S 0.00008 -0.00005 0.00012 -0.00020 0.00028 18 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 19 2S 0.00005 -0.00014 0.00012 -0.00042 0.00085 20 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 21 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 22 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 23 3S -0.00050 0.00103 -0.00079 0.00151 -0.00368 24 3PX 0.00009 0.00009 0.00019 -0.00091 0.00075 25 3PY 0.00027 -0.00041 0.00067 -0.00038 0.00137 26 3PZ -0.00016 -0.00017 -0.00037 0.00000 0.00002 27 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 28 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 29 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 30 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 31 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 32 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 33 4 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 34 2S -0.00006 0.00008 -0.00025 -0.00007 -0.00001 35 5 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 36 2S 0.00011 -0.00001 -0.00007 -0.00010 -0.00006 37 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 38 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 39 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 40 3S -0.00113 0.00030 0.00019 0.00041 -0.00110 41 3PX 0.00044 -0.00013 -0.00024 0.00002 0.00054 42 3PY -0.00012 0.00024 0.00025 -0.00017 -0.00035 43 3PZ -0.00025 0.00013 0.00019 -0.00006 -0.00057 44 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 45 4YY 0.00002 0.00000 -0.00003 -0.00006 -0.00005 46 4ZZ 0.00004 0.00000 -0.00003 -0.00007 -0.00004 47 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 48 4XZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 49 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 50 6 H 1S 0.00001 0.00001 0.00003 0.00001 -0.00001 51 2S -0.00007 0.00007 0.00012 -0.00020 -0.00028 52 7 C 1S -0.00002 0.00000 0.00004 -0.00010 -0.00023 53 2S -0.00015 0.00002 0.00012 -0.00040 -0.00085 54 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 55 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 56 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 57 3S 0.00111 -0.00031 -0.00079 0.00145 0.00370 58 3PX 0.00007 0.00011 0.00019 -0.00089 -0.00076 59 3PY 0.00045 -0.00019 -0.00067 0.00035 0.00137 60 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 61 4XX 0.00003 0.00000 0.00004 -0.00005 -0.00013 62 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 63 4ZZ -0.00001 0.00001 0.00003 -0.00012 -0.00020 64 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 65 4XZ -0.00001 0.00001 0.00003 0.00009 0.00012 66 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 67 8 H 1S -0.00001 0.00000 -0.00002 -0.00006 -0.00005 68 2S 0.00009 -0.00004 -0.00025 -0.00007 0.00000 69 9 C 1S -0.00001 0.00000 -0.00002 -0.00010 0.00014 70 2S -0.00005 -0.00002 -0.00005 -0.00012 0.00029 71 2PX 0.00002 -0.00002 0.00006 0.00013 -0.00015 72 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 73 2PZ 0.00001 -0.00003 0.00000 0.00021 -0.00027 74 3S 0.00049 0.00002 0.00051 -0.00023 -0.00029 75 3PX -0.00004 -0.00011 -0.00002 -0.00055 0.00140 76 3PY -0.00009 0.00018 0.00001 -0.00019 0.00084 77 3PZ -0.00029 0.00035 -0.00041 -0.00027 0.00056 78 4XX -0.00002 0.00002 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ -0.00001 -0.00002 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 82 4XZ -0.00001 0.00003 -0.00003 -0.00001 0.00003 83 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 84 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 85 2S -0.00001 -0.00006 -0.00005 -0.00012 -0.00029 86 2PX -0.00002 0.00002 0.00006 0.00013 0.00015 87 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00001 88 2PZ -0.00003 0.00000 0.00000 0.00020 0.00028 89 3S -0.00007 0.00049 0.00051 -0.00023 0.00028 90 3PX -0.00011 -0.00006 -0.00001 -0.00053 -0.00141 91 3PY -0.00019 0.00006 -0.00001 0.00018 0.00084 92 3PZ 0.00040 -0.00022 -0.00041 -0.00026 -0.00057 93 4XX 0.00002 -0.00002 -0.00003 -0.00006 -0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00017 96 4XY 0.00000 0.00000 0.00002 0.00002 -0.00005 97 4XZ 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 98 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 99 11 C 1S -0.00001 0.00001 -0.00012 0.70694 -0.69743 100 2S 0.00003 0.00031 -0.00038 0.03485 -0.03536 101 2PX 0.00007 -0.00026 -0.00006 -0.00041 0.00036 102 2PY 0.00001 0.00015 0.00014 0.00024 0.00010 103 2PZ -0.00005 0.00020 0.00002 0.00061 -0.00066 104 3S 0.00048 -0.00221 0.00089 -0.00730 0.01894 105 3PX -0.00049 0.00099 -0.00066 -0.00005 -0.00024 106 3PY 0.00000 -0.00064 -0.00057 -0.00044 -0.00481 107 3PZ 0.00050 -0.00083 0.00080 -0.00082 0.00264 108 4XX -0.00005 0.00011 0.00007 -0.00643 0.00607 109 4YY -0.00012 0.00009 -0.00003 -0.00649 0.00585 110 4ZZ -0.00004 0.00005 -0.00003 -0.00639 0.00600 111 4XY -0.00002 -0.00008 0.00004 -0.00009 -0.00002 112 4XZ 0.00002 -0.00007 -0.00018 -0.00019 0.00019 113 4YZ 0.00002 0.00007 0.00000 -0.00007 0.00001 114 12 C 1S 0.00001 -0.00001 -0.00012 0.69708 0.70728 115 2S 0.00030 0.00009 -0.00038 0.03435 0.03585 116 2PX -0.00026 0.00002 -0.00006 -0.00041 -0.00036 117 2PY -0.00015 -0.00003 -0.00014 -0.00024 0.00010 118 2PZ 0.00021 -0.00001 0.00002 0.00060 0.00067 119 3S -0.00226 0.00007 0.00089 -0.00702 -0.01904 120 3PX 0.00107 -0.00030 -0.00066 -0.00005 0.00024 121 3PY 0.00063 0.00011 0.00057 0.00051 -0.00480 122 3PZ -0.00090 0.00035 0.00080 -0.00078 -0.00265 123 4XX 0.00012 -0.00002 0.00007 -0.00635 -0.00616 124 4YY 0.00011 -0.00010 -0.00003 -0.00641 -0.00594 125 4ZZ 0.00006 -0.00003 -0.00003 -0.00630 -0.00609 126 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00002 127 4XZ -0.00007 0.00001 -0.00018 -0.00019 -0.00019 128 4YZ -0.00007 -0.00003 0.00000 0.00007 0.00001 129 13 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 130 2S 0.00007 -0.00010 0.00012 0.00049 -0.00082 131 14 H 1S -0.00004 0.00009 -0.00007 -0.00005 0.00018 132 2S 0.00003 -0.00044 0.00010 -0.00027 0.00023 133 15 H 1S 0.00010 -0.00003 -0.00007 -0.00004 -0.00018 134 2S -0.00044 -0.00005 0.00011 -0.00027 -0.00023 135 16 H 1S -0.00003 0.00000 0.00001 0.00005 0.00013 136 2S -0.00011 0.00005 0.00012 0.00048 0.00083 137 17 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 138 2S 0.00011 0.00005 0.00039 0.00140 -0.00069 139 18 H 1S 0.00010 0.00006 0.00006 -0.00026 -0.00012 140 2S 0.00002 0.00012 0.00039 0.00139 0.00071 141 19 O 1S -0.08992 0.98862 -0.00007 -0.00003 0.00014 142 2S -0.00227 0.02563 0.00001 0.00009 0.00035 143 2PX -0.00002 0.00026 0.00009 -0.00008 0.00006 144 2PY 0.00010 -0.00088 0.00000 -0.00004 -0.00003 145 2PZ 0.00003 -0.00009 -0.00006 0.00006 -0.00002 146 3S -0.00139 0.01313 0.00114 0.00003 -0.00352 147 3PX -0.00014 0.00034 -0.00053 0.00028 -0.00045 148 3PY -0.00006 -0.00039 0.00039 0.00072 0.00032 149 3PZ 0.00002 -0.00015 0.00039 -0.00014 -0.00008 150 4XX 0.00077 -0.00818 -0.00010 -0.00016 0.00038 151 4YY 0.00071 -0.00827 -0.00050 -0.00004 0.00038 152 4ZZ 0.00076 -0.00819 -0.00002 -0.00008 0.00034 153 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 154 4XZ 0.00002 0.00004 0.00020 0.00032 -0.00037 155 4YZ 0.00000 0.00002 0.00020 -0.00004 0.00013 156 20 O 1S 0.98862 0.08994 -0.00007 -0.00003 -0.00014 157 2S 0.02562 0.00240 0.00001 0.00009 -0.00035 158 2PX 0.00026 0.00002 0.00009 -0.00008 -0.00006 159 2PY 0.00088 0.00006 0.00000 0.00004 -0.00003 160 2PZ -0.00010 0.00001 -0.00006 0.00006 0.00002 161 3S 0.01316 0.00100 0.00114 -0.00002 0.00351 162 3PX 0.00036 -0.00007 -0.00053 0.00028 0.00045 163 3PY 0.00037 0.00013 -0.00039 -0.00072 0.00031 164 3PZ -0.00015 -0.00001 0.00039 -0.00014 0.00008 165 4XX -0.00819 -0.00072 -0.00010 -0.00015 -0.00039 166 4YY -0.00826 -0.00079 -0.00050 -0.00004 -0.00038 167 4ZZ -0.00819 -0.00073 -0.00002 -0.00008 -0.00034 168 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 169 4XZ 0.00004 0.00002 0.00020 0.00031 0.00038 170 4YZ -0.00002 0.00000 -0.00020 0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00022 0.00027 0.04864 -0.00058 0.00000 173 2PX 0.00010 0.00012 0.00077 0.00008 0.00000 174 2PY -0.00032 0.00027 0.00000 0.00000 0.00008 175 2PZ -0.00013 -0.00016 -0.00067 -0.00010 0.00000 176 3S -0.00183 -0.00219 -0.01350 0.00274 0.00002 177 3PX -0.00027 -0.00033 -0.00060 0.00136 0.00001 178 3PY 0.00087 -0.00073 0.00000 0.00000 0.00025 179 3PZ 0.00037 0.00045 -0.00001 -0.00099 -0.00001 180 4XX 0.00005 0.00006 -0.00875 0.00007 0.00000 181 4YY 0.00025 0.00030 -0.00875 0.00003 0.00000 182 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 183 4XY -0.00010 0.00008 0.00000 0.00000 -0.00002 184 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 185 4YZ 0.00013 -0.00011 0.00000 0.00000 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-0.051746 -0.007408 3 C 0.553372 -0.052130 4.999342 0.361912 -0.043937 0.006077 4 H -0.042419 -0.007995 0.361912 0.613634 0.007380 -0.000145 5 C 0.509899 -0.051746 -0.043937 0.007380 4.906070 0.367126 6 H -0.051757 -0.007408 0.006077 -0.000145 0.367126 0.624225 7 C -0.043950 0.006076 -0.022711 0.000137 0.553529 -0.052124 8 H 0.007378 -0.000145 0.000137 -0.000004 -0.042415 -0.007995 9 C -0.023513 0.005698 0.374465 -0.051197 -0.031229 -0.000156 10 C -0.031233 -0.000155 -0.033016 0.005215 -0.023523 0.005699 11 C -0.016939 0.000630 0.109677 -0.008912 -0.022814 -0.000074 12 C -0.022845 -0.000075 -0.006326 0.001102 -0.016840 0.000631 13 H -0.005870 -0.000050 -0.039439 -0.000655 0.001690 -0.000001 14 H 0.003495 -0.000199 -0.033807 -0.000668 0.001073 0.000017 15 H 0.001075 0.000017 0.001385 -0.000156 0.003490 -0.000199 16 H 0.001685 -0.000001 0.002387 -0.000112 -0.005857 -0.000050 17 H -0.004217 0.000299 -0.018648 -0.000383 0.002104 0.000020 18 H 0.002108 0.000020 0.001040 -0.000034 -0.004209 0.000297 19 O 0.000582 -0.000014 -0.010805 0.000524 0.000474 0.000001 20 O 0.000474 0.000001 -0.000389 -0.000011 0.000578 -0.000014 21 C -0.000126 0.000000 0.000260 -0.000038 -0.000126 0.000000 22 H -0.000062 0.000000 0.000714 0.000009 -0.000061 0.000000 23 H 0.000006 0.000000 -0.000074 0.000000 0.000006 0.000000 7 8 9 10 11 12 1 C -0.043950 0.007378 -0.023513 -0.031233 -0.016939 -0.022845 2 H 0.006076 -0.000145 0.005698 -0.000155 0.000630 -0.000075 3 C -0.022711 0.000137 0.374465 -0.033016 0.109677 -0.006326 4 H 0.000137 -0.000004 -0.051197 0.005215 -0.008912 0.001102 5 C 0.553529 -0.042415 -0.031229 -0.023523 -0.022814 -0.016840 6 H -0.052124 -0.007995 -0.000156 0.005699 -0.000074 0.000631 7 C 4.999171 0.361913 -0.033030 0.374490 -0.006317 0.109572 8 H 0.361913 0.613636 0.005215 -0.051203 0.001097 -0.008889 9 C -0.033030 0.005215 5.060588 0.333673 -0.004139 -0.014430 10 C 0.374490 -0.051203 0.333673 5.060586 -0.014409 -0.004095 11 C -0.006317 0.001097 -0.004139 -0.014409 4.923760 0.490257 12 C 0.109572 -0.008889 -0.014430 -0.004095 0.490257 4.923652 13 H 0.002381 -0.000112 0.375821 -0.034056 0.002065 0.000341 14 H 0.001391 -0.000156 0.352753 -0.027677 -0.010495 0.000553 15 H -0.033822 -0.000664 -0.027668 0.352738 0.000552 -0.010523 16 H -0.039431 -0.000657 -0.034065 0.375822 0.000341 0.002063 17 H 0.001041 -0.000033 0.000463 0.000285 0.381034 -0.042179 18 H -0.018598 -0.000377 0.000286 0.000458 -0.042178 0.381023 19 O -0.000388 -0.000011 -0.004496 0.000319 0.230615 -0.039168 20 O -0.010781 0.000522 0.000322 -0.004505 -0.039182 0.230675 21 C 0.000261 -0.000038 -0.000446 -0.000447 -0.058176 -0.058176 22 H 0.000713 0.000009 0.000521 0.000526 0.004888 0.004887 23 H -0.000074 0.000000 0.000065 0.000065 0.003982 0.003983 13 14 15 16 17 18 1 C -0.005870 0.003495 0.001075 0.001685 -0.004217 0.002108 2 H -0.000050 -0.000199 0.000017 -0.000001 0.000299 0.000020 3 C -0.039439 -0.033807 0.001385 0.002387 -0.018648 0.001040 4 H -0.000655 -0.000668 -0.000156 -0.000112 -0.000383 -0.000034 5 C 0.001690 0.001073 0.003490 -0.005857 0.002104 -0.004209 6 H -0.000001 0.000017 -0.000199 -0.000050 0.000020 0.000297 7 C 0.002381 0.001391 -0.033822 -0.039431 0.001041 -0.018598 8 H -0.000112 -0.000156 -0.000664 -0.000657 -0.000033 -0.000377 9 C 0.375821 0.352753 -0.027668 -0.034065 0.000463 0.000286 10 C -0.034056 -0.027677 0.352738 0.375822 0.000285 0.000458 11 C 0.002065 -0.010495 0.000552 0.000341 0.381034 -0.042178 12 C 0.000341 0.000553 -0.010523 0.002063 -0.042179 0.381023 13 H 0.602082 -0.042560 0.004406 -0.012447 -0.000059 0.000003 14 H -0.042560 0.605917 -0.012410 0.004403 0.000522 -0.000050 15 H 0.004406 -0.012410 0.605957 -0.042578 -0.000050 0.000523 16 H -0.012447 0.004403 -0.042578 0.602109 0.000003 -0.000059 17 H -0.000059 0.000522 -0.000050 0.000003 0.540719 -0.000191 18 H 0.000003 -0.000050 0.000523 -0.000059 -0.000191 0.540666 19 O 0.000029 0.013073 0.000124 -0.000028 -0.036733 0.002500 20 O -0.000028 0.000123 0.013092 0.000029 0.002500 -0.036733 21 C -0.000014 -0.000291 -0.000292 -0.000014 0.005648 0.005650 22 H 0.000088 -0.001800 -0.001807 0.000088 -0.000394 -0.000393 23 H -0.000002 0.000259 0.000259 -0.000002 0.000082 0.000081 19 20 21 22 23 1 C 0.000582 0.000474 -0.000126 -0.000062 0.000006 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C -0.010805 -0.000389 0.000260 0.000714 -0.000074 4 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 5 C 0.000474 0.000578 -0.000126 -0.000061 0.000006 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.000388 -0.010781 0.000261 0.000713 -0.000074 8 H -0.000011 0.000522 -0.000038 0.000009 0.000000 9 C -0.004496 0.000322 -0.000446 0.000521 0.000065 10 C 0.000319 -0.004505 -0.000447 0.000526 0.000065 11 C 0.230615 -0.039182 -0.058176 0.004888 0.003982 12 C -0.039168 0.230675 -0.058176 0.004887 0.003983 13 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 14 H 0.013073 0.000123 -0.000291 -0.001800 0.000259 15 H 0.000124 0.013092 -0.000292 -0.001807 0.000259 16 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 17 H -0.036733 0.002500 0.005648 -0.000394 0.000082 18 H 0.002500 -0.036733 0.005650 -0.000393 0.000081 19 O 8.190610 -0.042481 0.255666 -0.050937 -0.035483 20 O -0.042481 8.190520 0.255643 -0.050927 -0.035480 21 C 0.255666 0.255643 4.669042 0.360635 0.366214 22 H -0.050937 -0.050927 0.360635 0.665491 -0.072756 23 H -0.035483 -0.035480 0.366214 -0.072756 0.618348 Mulliken charges: 1 1 C -0.110651 2 H 0.115823 3 C -0.149488 4 H 0.122815 5 C -0.110660 6 H 0.115829 7 C -0.149450 8 H 0.122792 9 C -0.285500 10 C -0.285556 11 C 0.074738 12 C 0.074807 13 H 0.146386 14 H 0.146532 15 H 0.146552 16 H 0.146369 17 H 0.168166 18 H 0.168165 19 O -0.473973 20 O -0.473948 21 C 0.199164 22 H 0.140568 23 H 0.150520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005172 3 C -0.026673 5 C 0.005169 7 C -0.026658 9 C 0.007417 10 C 0.007365 11 C 0.242905 12 C 0.242972 19 O -0.473973 20 O -0.473948 21 C 0.490252 APT charges: 1 1 C -0.099413 2 H 0.001919 3 C 0.123635 4 H -0.027078 5 C -0.098958 6 H 0.001905 7 C 0.123354 8 H -0.027096 9 C 0.068944 10 C 0.068940 11 C 0.345576 12 C 0.345857 13 H -0.041887 14 H -0.021294 15 H -0.021282 16 H -0.041898 17 H 0.008165 18 H 0.008191 19 O -0.678327 20 O -0.678650 21 C 0.788484 22 H -0.070691 23 H -0.078396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097494 3 C 0.096557 5 C -0.097053 7 C 0.096257 9 C 0.005764 10 C 0.005759 11 C 0.353741 12 C 0.354048 19 O -0.678327 20 O -0.678650 21 C 0.639397 Electronic spatial extent (au): = 1462.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2915 Y= 0.0001 Z= -0.2508 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0607 YY= -66.2574 ZZ= -61.0981 XY= 0.0000 XZ= -2.5916 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5886 YY= -1.7854 ZZ= 3.3740 XY= 0.0000 XZ= -2.5916 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3357 YYY= 0.0047 ZZZ= -4.5881 XYY= 4.5851 XXY= -0.0050 XXZ= 2.3209 XZZ= -4.2931 YZZ= -0.0015 YYZ= -4.6302 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4139 YYYY= -454.0231 ZZZZ= -400.7910 XXXY= 0.0046 XXXZ= -25.2421 YYYX= -0.0062 YYYZ= -0.0029 ZZZX= 1.4193 ZZZY= 0.0098 XXYY= -270.3197 XXZZ= -230.4675 YYZZ= -137.0146 XXYZ= -0.0097 YYXZ= -2.4751 ZZXY= -0.0014 N-N= 6.505290167005D+02 E-N=-2.466026652408D+03 KE= 4.958567671900D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176846 29.026243 2 O -19.176823 29.026259 3 O -10.292298 15.888379 4 O -10.238597 15.880969 5 O -10.238015 15.892083 6 O -10.186433 15.889617 7 O -10.186408 15.884895 8 O -10.180367 15.882765 9 O -10.180190 15.889178 10 O -10.169363 15.876090 11 O -10.168861 15.885786 12 O -1.107172 2.296514 13 O -1.013198 2.785728 14 O -0.829081 1.400536 15 O -0.765912 1.721711 16 O -0.733692 1.473738 17 O -0.728676 1.513940 18 O -0.643759 1.895244 19 O -0.614532 1.756625 20 O -0.603988 1.457126 21 O -0.584673 1.408518 22 O -0.532374 1.336114 23 O -0.511535 1.178838 24 O -0.494176 0.995999 25 O -0.470194 1.352503 26 O -0.446717 1.573895 27 O -0.443550 1.142392 28 O -0.441057 1.574357 29 O -0.405579 1.357433 30 O -0.397903 1.212982 31 O -0.389633 1.719419 32 O -0.384143 1.292147 33 O -0.373281 1.574736 34 O -0.355260 2.367245 35 O -0.348812 1.413569 36 O -0.328581 1.796730 37 O -0.319423 1.470089 38 O -0.317077 1.391308 39 O -0.286260 1.368406 40 O -0.198001 1.279495 41 O -0.185598 1.798781 42 V -0.006988 1.479502 43 V 0.010186 1.673694 44 V 0.083783 0.939998 45 V 0.112323 0.984426 46 V 0.119128 1.770229 47 V 0.122480 1.842664 48 V 0.123164 1.000291 49 V 0.135170 1.073450 50 V 0.144245 1.535425 51 V 0.145257 1.041243 52 V 0.163937 1.653199 53 V 0.171445 1.388439 54 V 0.177649 1.367767 55 V 0.192696 1.270971 56 V 0.197767 2.353209 57 V 0.203005 1.219686 58 V 0.228858 1.314753 59 V 0.236122 1.143549 60 V 0.242718 1.412404 61 V 0.249118 1.439800 62 V 0.304390 1.683484 63 V 0.313633 1.479569 64 V 0.326619 1.752190 65 V 0.370140 2.525710 66 V 0.432164 1.929604 67 V 0.473977 1.814271 68 V 0.477981 1.842652 69 V 0.491395 1.616008 70 V 0.508297 2.036389 71 V 0.523173 2.095532 72 V 0.546531 2.522744 73 V 0.547877 1.755811 74 V 0.548669 2.108091 75 V 0.568902 2.371413 76 V 0.579348 2.171876 77 V 0.607437 2.323848 78 V 0.613355 1.950964 79 V 0.618234 1.942514 80 V 0.636307 2.358857 81 V 0.663086 2.521669 82 V 0.678634 2.531999 83 V 0.712831 2.399404 84 V 0.722925 2.418503 85 V 0.740942 2.512514 86 V 0.751893 2.579648 87 V 0.775358 2.174234 88 V 0.795756 2.393771 89 V 0.798778 2.614783 90 V 0.810689 2.533315 91 V 0.828477 2.500814 92 V 0.842076 2.285664 93 V 0.854433 2.766045 94 V 0.864508 2.706427 95 V 0.880610 2.597149 96 V 0.884454 2.489448 97 V 0.885202 2.710571 98 V 0.887091 2.868371 99 V 0.898054 2.577248 100 V 0.913829 2.700616 101 V 0.937171 2.656002 102 V 0.940295 2.589355 103 V 0.951224 2.715012 104 V 1.007926 2.256275 105 V 1.014395 2.335869 106 V 1.022971 2.836288 107 V 1.027233 2.465352 108 V 1.092081 3.076063 109 V 1.099199 2.653908 110 V 1.114148 2.823764 111 V 1.149210 2.615925 112 V 1.151831 2.999970 113 V 1.189425 2.470902 114 V 1.204049 2.548164 115 V 1.251252 2.394744 116 V 1.264399 2.522586 117 V 1.367285 2.620217 118 V 1.370429 2.851721 119 V 1.398324 2.557592 120 V 1.427104 2.655507 121 V 1.432153 2.569716 122 V 1.438566 2.643517 123 V 1.475724 2.604508 124 V 1.492052 2.727379 125 V 1.526425 2.731779 126 V 1.585283 2.729135 127 V 1.639971 2.848165 128 V 1.661063 2.867769 129 V 1.720433 2.847693 130 V 1.723416 2.956055 131 V 1.758470 2.890095 132 V 1.770890 3.084045 133 V 1.794193 3.089670 134 V 1.860014 3.080354 135 V 1.877777 3.223070 136 V 1.885345 3.369109 137 V 1.908407 3.243870 138 V 1.935594 3.247704 139 V 1.958249 3.419573 140 V 1.976508 3.549640 141 V 1.978371 3.696320 142 V 1.981016 3.554535 143 V 2.000536 3.502566 144 V 2.019378 3.666161 145 V 2.041567 3.521443 146 V 2.088893 3.490939 147 V 2.120218 3.689751 148 V 2.140818 3.517740 149 V 2.160256 3.640832 150 V 2.230092 3.505912 151 V 2.254867 3.549584 152 V 2.262022 3.557646 153 V 2.279855 3.600185 154 V 2.291948 3.679815 155 V 2.309584 3.817833 156 V 2.318541 3.601869 157 V 2.371176 3.779184 158 V 2.401508 3.844995 159 V 2.434367 3.875109 160 V 2.448100 3.771339 161 V 2.451444 3.854248 162 V 2.484071 3.927497 163 V 2.522292 3.909361 164 V 2.545387 4.007215 165 V 2.598914 4.362586 166 V 2.627412 4.427890 167 V 2.645169 4.262198 168 V 2.675689 4.223191 169 V 2.692966 4.304498 170 V 2.694423 4.369064 171 V 2.736153 4.291646 172 V 2.765951 4.303126 173 V 2.803886 4.577567 174 V 2.866867 4.485930 175 V 2.879931 4.651862 176 V 2.944571 4.768134 177 V 3.105785 4.916558 178 V 3.131205 4.838778 179 V 4.006256 10.862574 180 V 4.105746 10.794598 181 V 4.127659 10.147710 182 V 4.252003 10.394805 183 V 4.268093 10.249989 184 V 4.362057 10.479339 185 V 4.370160 10.258806 186 V 4.448555 10.340474 187 V 4.489334 10.367701 188 V 4.649656 10.705350 189 V 4.874481 11.552445 Total kinetic energy from orbitals= 4.958567671900D+02 Exact polarizability: 121.189 0.003 96.577 -6.402 -0.003 86.089 Approx polarizability: 204.007 0.023 180.119 -8.217 0.005 127.237 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 --- -528.7337 -6.6071 -0.0010 -0.0008 0.0001 1.1262 Low frequencies --- 12.4119 98.4948 123.0595 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6342507 5.1132870 9.0297527 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 -- -528.7336 98.4900 123.0560 Red. masses -- 6.9476 4.2688 2.4711 Frc consts -- 1.1443 0.0244 0.0220 IR Inten -- 0.4125 0.0098 10.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 2 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 3 6 0.33 0.08 0.14 -0.19 -0.06 0.02 -0.01 0.00 0.03 4 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.01 0.00 0.03 5 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 6 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 7 6 0.33 -0.08 0.14 0.19 -0.06 -0.02 -0.01 0.00 0.03 8 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 9 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 10 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 11 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 12 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 13 1 -0.11 -0.02 0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 14 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 15 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 16 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 17 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 18 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 19 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1553 173.0368 200.0939 Red. masses -- 4.5122 4.0402 1.8501 Frc consts -- 0.0486 0.0713 0.0436 IR Inten -- 0.0262 0.4480 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 2 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 4 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 5 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 7 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 8 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 9 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 10 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 11 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 12 6 0.06 -0.07 0.09 0.02 -0.01 0.09 0.01 -0.02 0.00 13 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 15 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 16 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 17 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 18 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2240 278.3402 369.6451 Red. masses -- 6.9588 4.5427 3.0233 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3912 0.2561 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 5 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 8 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 11 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 12 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 13 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 16 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 17 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 18 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8483 539.4649 592.9150 Red. masses -- 4.7166 4.0279 3.8960 Frc consts -- 0.7167 0.6906 0.8070 IR Inten -- 6.5684 0.8377 0.0392 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.17 2 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.34 3 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 4 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 5 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 8 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 9 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.07 -0.04 10 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 11 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 12 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 13 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 14 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.06 -0.08 -0.25 15 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 16 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 17 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.23 18 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 19 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 20 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6377 707.3728 745.7552 Red. masses -- 5.4307 1.2349 5.6444 Frc consts -- 1.1352 0.3641 1.8495 IR Inten -- 0.8941 31.6008 1.8733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.16 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 1 -0.03 -0.21 0.07 0.31 0.03 0.24 0.27 0.07 0.22 3 6 -0.01 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 4 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 5 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 7 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 8 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 9 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 10 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 11 6 0.06 -0.02 0.08 0.01 0.02 -0.03 -0.09 0.02 0.09 12 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 13 1 0.13 -0.11 -0.19 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 0.09 -0.04 0.03 0.00 -0.02 0.02 0.03 0.04 0.07 15 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 16 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 17 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 18 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8663 811.9852 834.8796 Red. masses -- 1.2027 1.8118 1.4808 Frc consts -- 0.4343 0.7038 0.6081 IR Inten -- 8.7336 0.0031 19.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 2 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 0.14 0.05 0.18 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 4 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 5 6 0.03 0.00 0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 6 1 -0.22 0.09 -0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 8 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 9 6 0.03 0.03 0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 10 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 11 6 0.01 0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 12 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 13 1 -0.15 0.12 0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 0.02 0.05 15 1 -0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 16 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 17 1 -0.36 -0.21 -0.32 0.18 0.05 0.21 0.36 0.21 0.42 18 1 -0.37 0.21 -0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 19 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 20 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1726 855.6453 875.8142 Red. masses -- 2.2469 1.4309 3.2642 Frc consts -- 0.9345 0.6172 1.4752 IR Inten -- 0.0200 0.2016 20.3517 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 2 1 0.03 -0.02 -0.09 0.26 -0.01 0.15 -0.13 0.01 -0.10 3 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 4 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 5 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 6 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 7 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 8 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 9 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 10 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 11 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 12 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 13 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 14 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 15 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 16 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 17 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 18 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8034 948.7140 961.8684 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6792 0.7056 IR Inten -- 0.6062 48.4057 1.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 3 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 1 -0.05 0.11 -0.26 0.06 -0.02 0.08 0.50 0.07 0.15 5 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 6 1 -0.22 -0.24 0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 7 6 0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 8 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 9 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 10 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 11 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 12 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 13 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 14 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 16 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 17 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 18 1 -0.01 0.10 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 19 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4976 1007.0774 1012.0891 Red. masses -- 1.7865 5.4129 1.7600 Frc consts -- 0.9751 3.2345 1.0622 IR Inten -- 12.9814 19.6598 7.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 2 1 -0.51 -0.13 -0.33 0.09 0.01 0.03 0.15 0.03 0.27 3 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 4 1 0.13 0.11 -0.01 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 5 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 6 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 7 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 8 1 -0.13 0.11 0.01 -0.24 0.00 -0.03 0.48 0.00 0.34 9 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 10 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 11 6 0.01 -0.01 0.01 0.21 0.06 -0.19 0.02 0.02 0.01 12 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 13 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 14 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 15 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 16 1 -0.06 -0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 17 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 18 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 19 8 0.00 0.02 0.00 -0.05 0.17 0.02 -0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2343 1053.6333 1071.1541 Red. masses -- 2.7685 1.9941 2.0398 Frc consts -- 1.7045 1.3043 1.3789 IR Inten -- 5.1891 5.9478 96.9535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 2 1 0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 3 6 0.05 -0.13 0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 4 1 0.15 -0.17 -0.33 0.13 0.07 0.06 0.14 0.03 0.08 5 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 6 1 0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 7 6 0.05 0.14 0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 8 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 9 6 0.03 0.15 -0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 10 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 11 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 12 6 0.01 0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 13 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 14 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 15 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 16 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 17 1 -0.01 -0.13 -0.09 -0.06 0.00 0.03 0.29 -0.50 -0.17 18 1 -0.01 0.13 -0.08 0.06 0.00 -0.03 0.29 0.50 -0.16 19 8 0.01 0.00 -0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 20 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 21 6 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 22 1 -0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 0.11 23 1 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2932 1111.4476 1158.1930 Red. masses -- 3.1555 1.7232 1.4830 Frc consts -- 2.2304 1.2542 1.1721 IR Inten -- 0.6402 0.6254 6.9870 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 3 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 5 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 8 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 9 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 10 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 11 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 12 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 13 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 14 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 15 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 16 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 17 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 18 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 19 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5490 1184.7915 1206.2009 Red. masses -- 1.1408 1.1723 1.8406 Frc consts -- 0.9432 0.9696 1.5778 IR Inten -- 46.9433 0.0511 208.2884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 2 1 -0.18 0.39 0.16 -0.16 0.35 0.14 -0.10 0.23 0.09 3 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 4 1 0.19 -0.02 -0.38 0.29 -0.05 -0.44 0.10 0.00 -0.18 5 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 6 1 -0.17 -0.37 0.15 0.17 0.37 -0.15 -0.10 -0.23 0.09 7 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 8 1 0.17 0.02 -0.35 -0.30 -0.05 0.47 0.10 0.00 -0.18 9 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 10 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 11 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 12 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 13 1 0.02 0.02 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 14 1 -0.06 -0.29 0.19 -0.01 -0.05 0.03 0.02 0.01 -0.02 15 1 -0.06 0.28 0.19 0.01 -0.07 -0.05 0.02 -0.01 -0.02 16 1 0.02 -0.03 -0.05 0.01 -0.10 -0.04 -0.07 0.27 0.20 17 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 18 1 0.00 0.03 -0.05 0.00 -0.01 0.01 -0.31 -0.31 0.18 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.1128 1236.2995 1298.8937 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.3017 3.1963 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 0.00 0.00 0.01 2 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 0.02 -0.02 0.00 3 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.01 4 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 -0.01 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 0.05 0.14 -0.05 -0.02 -0.02 0.00 7 6 0.00 0.00 0.00 0.04 0.01 0.02 0.02 0.00 0.01 8 1 0.01 0.00 -0.01 -0.10 0.02 0.03 0.01 0.01 -0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.02 10 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.01 0.02 11 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 12 6 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 13 1 0.00 0.01 0.00 0.10 0.41 -0.33 -0.04 -0.51 0.21 14 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 0.07 0.40 -0.14 15 1 0.00 -0.01 0.00 -0.06 0.22 0.21 -0.07 0.40 0.14 16 1 0.00 0.01 0.00 0.11 -0.41 -0.33 0.04 -0.51 -0.21 17 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 -0.03 0.05 0.02 18 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 0.03 0.05 -0.02 19 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2767 1318.7169 1371.3575 Red. masses -- 1.2655 1.9467 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0229 0.8588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 2 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 3 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 4 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 5 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 6 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 7 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 8 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 9 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 10 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 11 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 12 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 13 1 0.01 0.05 -0.03 -0.07 -0.23 0.18 -0.08 -0.24 0.18 14 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 15 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 16 1 -0.01 0.05 0.03 -0.07 0.22 0.17 0.08 -0.24 -0.18 17 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 18 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 19 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4420 1453.8440 1464.5555 Red. masses -- 1.5892 2.5665 1.3329 Frc consts -- 1.8442 3.1961 1.6844 IR Inten -- 2.7746 81.0516 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 2 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 0.01 0.01 3 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 4 1 -0.21 0.05 0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 5 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 6 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 7 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 8 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 9 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 10 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 12 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 13 1 0.07 0.16 -0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 14 1 0.01 0.24 -0.16 0.07 0.20 -0.11 0.02 0.05 0.00 15 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 16 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 17 1 0.01 0.00 0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 18 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8154 1521.1442 1540.2859 Red. masses -- 1.9114 1.1015 1.2953 Frc consts -- 2.4762 1.5017 1.8106 IR Inten -- 17.0293 1.3321 6.2118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 3 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 4 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 5 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 8 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 9 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 10 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 12 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 13 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 14 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 15 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 16 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 17 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 18 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5966 1583.0523 1601.7372 Red. masses -- 2.9926 1.0961 3.6479 Frc consts -- 4.2887 1.6183 5.5141 IR Inten -- 8.0832 7.1323 1.9661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 3 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 5 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 8 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 9 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 10 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 11 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.28 0.08 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 14 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 15 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 16 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.07 -0.09 17 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 18 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4164 3020.9504 3036.3391 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5770 106.8337 72.4723 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 1 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 10 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 14 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 16 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1759 3069.1066 3087.3788 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0495 6.1418 IR Inten -- 86.3912 7.6557 35.9255 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 1 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 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 10 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 14 1 -0.06 0.02 0.02 0.62 -0.24 -0.18 0.60 -0.24 -0.18 15 1 -0.06 -0.02 0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 16 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4861 3159.2482 3171.8814 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9165 5.7977 49.5640 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 2 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 5 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 6 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 7 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 8 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8048 3290.9218 3307.6628 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7700 0.0854 1.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 12 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.17 -0.43 0.52 18 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.44 0.53 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.839151782.102331902.46053 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00013 Z 0.01599 0.00013 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91010 1.01270 0.94864 1 imaginary frequencies ignored. Zero-point vibrational energy 509187.2 (Joules/Mol) 121.69865 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.71 177.05 194.46 248.96 287.89 (Kelvin) 351.38 400.47 531.84 730.68 776.17 853.07 856.99 1017.75 1072.97 1126.37 1168.26 1201.20 1208.82 1231.08 1260.10 1330.58 1364.99 1383.91 1384.82 1448.96 1456.17 1470.77 1515.94 1541.15 1575.88 1599.12 1666.38 1704.30 1704.65 1735.45 1738.20 1778.76 1868.82 1880.88 1897.34 1973.08 2019.24 2091.75 2107.17 2133.44 2188.58 2216.13 2243.91 2277.66 2304.54 4341.38 4346.47 4368.61 4404.34 4415.75 4442.04 4537.16 4545.45 4563.62 4583.66 4734.90 4758.98 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159503 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430600D-73 -73.365926 -168.931287 Total V=0 0.691354D+16 15.839701 36.472258 Vib (Bot) 0.911686D-87 -87.040155 -200.417363 Vib (Bot) 1 0.208435D+01 0.318970 0.734455 Vib (Bot) 2 0.165950D+01 0.219977 0.506515 Vib (Bot) 3 0.150639D+01 0.177938 0.409718 Vib (Bot) 4 0.116348D+01 0.065759 0.151415 Vib (Bot) 5 0.996473D+00 -0.001534 -0.003533 Vib (Bot) 6 0.801316D+00 -0.096196 -0.221500 Vib (Bot) 7 0.691347D+00 -0.160304 -0.369113 Vib (Bot) 8 0.492643D+00 -0.307468 -0.707970 Vib (Bot) 9 0.321365D+00 -0.493001 -1.135177 Vib (Bot) 10 0.293838D+00 -0.531893 -1.224728 Vib (Bot) 11 0.253673D+00 -0.595725 -1.371707 Vib (Bot) 12 0.251813D+00 -0.598922 -1.379068 Vib (V=0) 0.146377D+03 2.165472 4.986183 Vib (V=0) 1 0.264348D+01 0.422176 0.972095 Vib (V=0) 2 0.223319D+01 0.348925 0.803429 Vib (V=0) 3 0.208720D+01 0.319565 0.735826 Vib (V=0) 4 0.176637D+01 0.247081 0.568925 Vib (V=0) 5 0.161488D+01 0.208140 0.479261 Vib (V=0) 6 0.144451D+01 0.159722 0.367773 Vib (V=0) 7 0.135321D+01 0.131364 0.302477 Vib (V=0) 8 0.120192D+01 0.079877 0.183924 Vib (V=0) 9 0.109437D+01 0.039164 0.090179 Vib (V=0) 10 0.107995D+01 0.033403 0.076914 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640692D+06 5.806649 13.370305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001080 0.000003526 -0.000004116 2 1 -0.000000898 -0.000000396 -0.000000643 3 6 0.000008581 0.000006715 0.000013231 4 1 0.000000695 -0.000000104 -0.000000572 5 6 -0.000007276 -0.000009740 0.000004973 6 1 -0.000001061 -0.000000369 -0.000000359 7 6 0.000005819 0.000003703 -0.000000806 8 1 0.000000399 -0.000000190 0.000000612 9 6 -0.000001036 -0.000003321 0.000001821 10 6 -0.000001822 0.000000351 -0.000000118 11 6 0.000004577 -0.000000226 -0.000003072 12 6 -0.000014905 0.000013292 -0.000012872 13 1 -0.000002658 -0.000000346 0.000001790 14 1 0.000001935 0.000001765 -0.000003587 15 1 -0.000002495 0.000000507 0.000002840 16 1 0.000002819 -0.000000504 -0.000001492 17 1 0.000000169 0.000002031 0.000003037 18 1 0.000005075 0.000001228 -0.000001592 19 8 0.000007866 0.000004470 -0.000021601 20 8 0.000000008 -0.000006354 0.000012044 21 6 -0.000003980 -0.000015947 0.000007051 22 1 -0.000000357 0.000000971 0.000003103 23 1 -0.000000375 -0.000001062 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021601 RMS 0.000005808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016218 RMS 0.000002602 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 --- -0.02971 0.00105 0.00126 0.00306 0.00381 Eigenvalues --- 0.00869 0.01071 0.01211 0.01216 0.01282 Eigenvalues --- 0.01400 0.01519 0.01887 0.01954 0.02041 Eigenvalues --- 0.02396 0.03029 0.03169 0.03533 0.03695 Eigenvalues --- 0.03929 0.04521 0.05230 0.05563 0.05895 Eigenvalues --- 0.06179 0.06408 0.06897 0.07098 0.07366 Eigenvalues --- 0.07938 0.08632 0.09140 0.09531 0.11597 Eigenvalues --- 0.11875 0.12451 0.13920 0.16512 0.17228 Eigenvalues --- 0.21539 0.22062 0.25215 0.25419 0.27554 Eigenvalues --- 0.29756 0.30210 0.31172 0.31913 0.32290 Eigenvalues --- 0.32808 0.33176 0.33381 0.33845 0.35245 Eigenvalues --- 0.35336 0.35452 0.35530 0.35961 0.37579 Eigenvalues --- 0.41732 0.41928 0.44145 Eigenvectors required to have negative eigenvalues: R12 R6 D76 D74 D83 1 0.51668 0.49626 0.21386 -0.21385 -0.19152 D80 D72 D70 R13 R7 1 0.19062 -0.18836 0.18067 0.15936 0.15638 Angle between quadratic step and forces= 77.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025980 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R3 2.66028 0.00000 0.00000 -0.00001 -0.00001 2.66027 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R5 2.86319 0.00000 0.00000 -0.00003 -0.00003 2.86316 R6 4.37499 0.00000 0.00000 0.00088 0.00088 4.37587 R7 4.77626 0.00000 0.00000 0.00052 0.00052 4.77678 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.62026 -0.00001 0.00000 0.00003 0.00003 2.62029 R10 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.86313 0.00000 0.00000 0.00003 0.00003 2.86316 R12 4.37708 0.00000 0.00000 -0.00115 -0.00115 4.37593 R13 4.77748 0.00000 0.00000 -0.00067 -0.00067 4.77681 R14 2.94454 0.00000 0.00000 -0.00001 -0.00001 2.94454 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.62522 0.00000 0.00000 0.00003 0.00003 2.62525 R20 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R21 2.63226 -0.00001 0.00000 -0.00006 -0.00006 2.63220 R22 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R23 2.63213 0.00001 0.00000 0.00007 0.00007 2.63220 R24 4.44226 0.00000 0.00000 -0.00112 -0.00112 4.44115 R25 2.69172 0.00002 0.00000 0.00008 0.00008 2.69179 R26 2.69184 0.00000 0.00000 -0.00004 -0.00004 2.69179 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R28 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 A1 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A4 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A5 2.09867 0.00000 0.00000 0.00010 0.00010 2.09877 A6 1.72758 0.00000 0.00000 -0.00024 -0.00024 1.72734 A7 1.58180 0.00000 0.00000 -0.00016 -0.00016 1.58164 A8 2.01640 0.00000 0.00000 0.00003 0.00003 2.01644 A9 1.73910 0.00000 0.00000 0.00014 0.00014 1.73923 A10 1.45157 0.00000 0.00000 0.00012 0.00012 1.45169 A11 1.63600 0.00000 0.00000 -0.00020 -0.00020 1.63579 A12 2.06298 0.00000 0.00000 -0.00027 -0.00027 2.06271 A13 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A14 2.06747 0.00000 0.00000 -0.00006 -0.00006 2.06741 A15 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A16 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A17 2.09889 0.00000 0.00000 -0.00011 -0.00011 2.09878 A18 1.72721 0.00000 0.00000 0.00012 0.00012 1.72733 A19 1.58162 0.00000 0.00000 0.00001 0.00001 1.58163 A20 2.01648 0.00000 0.00000 -0.00004 -0.00004 2.01644 A21 1.73936 0.00000 0.00000 -0.00012 -0.00012 1.73924 A22 1.45180 0.00000 0.00000 -0.00010 -0.00010 1.45170 A23 1.63540 0.00000 0.00000 0.00038 0.00038 1.63578 A24 2.06222 0.00000 0.00000 0.00047 0.00047 2.06269 A25 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A26 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A27 1.91106 0.00000 0.00000 -0.00006 -0.00006 1.91100 A28 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A29 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A30 1.84431 0.00000 0.00000 -0.00003 -0.00003 1.84427 A31 1.96750 0.00000 0.00000 0.00001 0.00001 1.96752 A32 1.91094 0.00000 0.00000 0.00005 0.00005 1.91100 A33 1.87956 0.00000 0.00000 -0.00009 -0.00009 1.87947 A34 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94893 A35 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A36 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A37 1.86446 0.00000 0.00000 -0.00016 -0.00016 1.86430 A38 1.86539 0.00000 0.00000 0.00018 0.00018 1.86557 A39 2.21844 0.00000 0.00000 0.00009 0.00009 2.21853 A40 1.90227 0.00000 0.00000 0.00000 0.00000 1.90228 A41 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A42 1.86412 0.00000 0.00000 0.00017 0.00017 1.86429 A43 1.86565 -0.00001 0.00000 -0.00007 -0.00007 1.86557 A44 2.21867 0.00000 0.00000 -0.00013 -0.00013 2.21854 A45 1.90230 0.00001 0.00000 -0.00003 -0.00003 1.90228 A46 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A47 2.15573 0.00000 0.00000 -0.00005 -0.00005 2.15568 A48 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A49 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A50 1.87435 0.00000 0.00000 -0.00003 -0.00003 1.87432 A51 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.91618 0.00000 0.00000 -0.00003 -0.00003 1.91615 A53 1.91784 0.00000 0.00000 0.00004 0.00004 1.91789 A54 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A55 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A56 1.82369 0.00000 0.00000 0.00030 0.00030 1.82399 D1 -0.09773 0.00000 0.00000 0.00018 0.00018 -0.09754 D2 -2.78333 0.00000 0.00000 -0.00017 -0.00017 -2.78350 D3 1.75972 0.00000 0.00000 0.00020 0.00020 1.75992 D4 1.34255 0.00000 0.00000 0.00024 0.00024 1.34279 D5 -2.99642 0.00000 0.00000 0.00012 0.00012 -2.99630 D6 0.60116 0.00000 0.00000 -0.00023 -0.00023 0.60093 D7 -1.13897 0.00000 0.00000 0.00013 0.00013 -1.13884 D8 -1.55614 0.00000 0.00000 0.00017 0.00017 -1.55597 D9 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D10 -2.90010 0.00000 0.00000 0.00008 0.00008 -2.90003 D11 2.90000 0.00000 0.00000 0.00002 0.00002 2.90002 D12 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D13 -0.56973 0.00000 0.00000 0.00051 0.00051 -0.56922 D14 1.53541 0.00000 0.00000 0.00055 0.00055 1.53596 D15 -2.75057 0.00000 0.00000 0.00053 0.00053 -2.75005 D16 3.01182 0.00000 0.00000 0.00018 0.00018 3.01200 D17 -1.16623 0.00000 0.00000 0.00022 0.00022 -1.16600 D18 0.83098 0.00000 0.00000 0.00020 0.00020 0.83117 D19 1.22206 0.00000 0.00000 0.00012 0.00012 1.22218 D20 -2.95598 0.00000 0.00000 0.00016 0.00016 -2.95582 D21 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D22 1.33428 0.00000 0.00000 0.00015 0.00015 1.33443 D23 -2.84376 0.00000 0.00000 0.00019 0.00019 -2.84357 D24 -0.84656 0.00000 0.00000 0.00016 0.00016 -0.84639 D25 0.98661 0.00000 0.00000 -0.00009 -0.00009 0.98652 D26 3.02088 0.00000 0.00000 -0.00007 -0.00007 3.02081 D27 3.11388 0.00000 0.00000 -0.00012 -0.00012 3.11376 D28 -1.13503 0.00000 0.00000 -0.00010 -0.00010 -1.13514 D29 -1.13263 0.00000 0.00000 -0.00011 -0.00011 -1.13274 D30 0.90164 0.00000 0.00000 -0.00009 -0.00009 0.90155 D31 2.99615 0.00000 0.00000 0.00014 0.00014 2.99629 D32 -0.60064 0.00000 0.00000 -0.00028 -0.00028 -0.60092 D33 1.13862 0.00000 0.00000 0.00021 0.00021 1.13883 D34 1.55571 0.00000 0.00000 0.00025 0.00025 1.55596 D35 0.09727 0.00000 0.00000 0.00026 0.00026 0.09753 D36 2.78366 0.00000 0.00000 -0.00016 -0.00016 2.78350 D37 -1.76027 0.00000 0.00000 0.00033 0.00033 -1.75994 D38 -1.34318 0.00000 0.00000 0.00037 0.00037 -1.34280 D39 0.56864 0.00000 0.00000 0.00056 0.00056 0.56920 D40 2.74942 0.00000 0.00000 0.00060 0.00060 2.75002 D41 -1.53660 0.00000 0.00000 0.00062 0.00062 -1.53599 D42 -3.01216 0.00000 0.00000 0.00016 0.00016 -3.01200 D43 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D44 1.16578 0.00000 0.00000 0.00022 0.00022 1.16600 D45 -1.22240 0.00000 0.00000 0.00021 0.00021 -1.22219 D46 0.95839 0.00000 0.00000 0.00025 0.00025 0.95864 D47 2.95555 0.00000 0.00000 0.00027 0.00027 2.95581 D48 -1.33470 0.00000 0.00000 0.00026 0.00026 -1.33444 D49 0.84609 0.00000 0.00000 0.00030 0.00030 0.84639 D50 2.84325 0.00000 0.00000 0.00031 0.00031 2.84356 D51 -0.98636 0.00000 0.00000 -0.00016 -0.00016 -0.98651 D52 -3.02062 0.00000 0.00000 -0.00017 -0.00017 -3.02080 D53 -3.11361 0.00000 0.00000 -0.00014 -0.00014 -3.11375 D54 1.13530 0.00000 0.00000 -0.00016 -0.00016 1.13515 D55 1.13291 0.00000 0.00000 -0.00016 -0.00016 1.13275 D56 -0.90136 0.00000 0.00000 -0.00018 -0.00018 -0.90154 D57 0.00064 0.00000 0.00000 -0.00063 -0.00063 0.00001 D58 -2.15927 0.00000 0.00000 -0.00070 -0.00070 -2.15998 D59 2.08993 0.00000 0.00000 -0.00073 -0.00073 2.08920 D60 -2.08845 0.00000 0.00000 -0.00072 -0.00072 -2.08917 D61 2.03482 0.00000 0.00000 -0.00080 -0.00080 2.03403 D62 0.00084 0.00000 0.00000 -0.00082 -0.00082 0.00002 D63 2.16071 0.00000 0.00000 -0.00070 -0.00070 2.16001 D64 0.00079 0.00000 0.00000 -0.00078 -0.00078 0.00002 D65 -2.03319 0.00000 0.00000 -0.00081 -0.00081 -2.03400 D66 1.77073 0.00000 0.00000 0.00050 0.00050 1.77123 D67 -0.42087 0.00000 0.00000 0.00054 0.00054 -0.42033 D68 -2.49279 0.00000 0.00000 0.00055 0.00055 -2.49225 D69 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 D70 -1.76552 0.00000 0.00000 -0.00026 -0.00026 -1.76578 D71 2.00968 -0.00001 0.00000 0.00007 0.00007 2.00975 D72 1.76599 0.00000 0.00000 -0.00020 -0.00020 1.76579 D73 0.00056 0.00000 0.00000 -0.00055 -0.00055 0.00002 D74 -2.50743 0.00000 0.00000 -0.00021 -0.00021 -2.50764 D75 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D76 2.50804 0.00000 0.00000 -0.00039 -0.00039 2.50765 D77 0.00005 -0.00001 0.00000 -0.00006 -0.00006 0.00000 D78 -1.91047 0.00001 0.00000 0.00047 0.00047 -1.91001 D79 0.09855 0.00001 0.00000 0.00038 0.00038 0.09893 D80 2.69525 0.00001 0.00000 0.00055 0.00055 2.69579 D81 1.91014 0.00000 0.00000 -0.00014 -0.00014 1.91000 D82 -0.09864 0.00000 0.00000 -0.00029 -0.00029 -0.09893 D83 -2.69584 0.00000 0.00000 0.00004 0.00004 -2.69580 D84 -1.26714 0.00000 0.00000 -0.00062 -0.00062 -1.26776 D85 -0.15784 0.00000 0.00000 -0.00055 -0.00055 -0.15839 D86 1.92772 0.00000 0.00000 -0.00052 -0.00052 1.92720 D87 -2.24037 0.00000 0.00000 -0.00055 -0.00055 -2.24092 D88 0.15788 0.00000 0.00000 0.00052 0.00052 0.15839 D89 -1.92772 0.00000 0.00000 0.00052 0.00052 -1.92720 D90 2.24044 0.00000 0.00000 0.00048 0.00048 2.24092 D91 -0.48243 0.00000 0.00000 0.00011 0.00011 -0.48232 D92 1.57637 0.00000 0.00000 0.00009 0.00009 1.57646 D93 -2.59467 0.00000 0.00000 0.00015 0.00015 -2.59452 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.572103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4078 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R6 R(3,11) 2.3151 -DE/DX = 0.0 ! ! R7 R(3,17) 2.5275 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R9 R(5,7) 1.3866 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(7,10) 1.5151 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3162 -DE/DX = 0.0 ! ! R13 R(7,18) 2.5281 -DE/DX = 0.0 ! ! R14 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(10,15) 1.0955 -DE/DX = 0.0 ! ! R18 R(10,16) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3892 -DE/DX = 0.0 ! ! R20 R(11,17) 1.0773 -DE/DX = 0.0 ! ! R21 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(12,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(14,22) 2.3507 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2873 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7791 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.4512 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.2217 -DE/DX = 0.0 ! ! A5 A(1,3,9) 120.2449 -DE/DX = 0.0 ! ! A6 A(1,3,11) 98.9832 -DE/DX = 0.0 ! ! A7 A(1,3,17) 90.6304 -DE/DX = 0.0 ! ! A8 A(4,3,9) 115.5315 -DE/DX = 0.0 ! ! A9 A(4,3,11) 99.6428 -DE/DX = 0.0 ! ! A10 A(4,3,17) 83.1686 -DE/DX = 0.0 ! ! A11 A(9,3,11) 93.7356 -DE/DX = 0.0 ! ! A12 A(9,3,17) 118.1999 -DE/DX = 0.0 ! ! A13 A(1,5,6) 119.7781 -DE/DX = 0.0 ! ! A14 A(1,5,7) 118.4573 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.2846 -DE/DX = 0.0 ! ! A16 A(5,7,8) 119.2229 -DE/DX = 0.0 ! ! A17 A(5,7,10) 120.2574 -DE/DX = 0.0 ! ! A18 A(5,7,12) 98.9619 -DE/DX = 0.0 ! ! A19 A(5,7,18) 90.6203 -DE/DX = 0.0 ! ! A20 A(8,7,10) 115.5358 -DE/DX = 0.0 ! ! A21 A(8,7,12) 99.658 -DE/DX = 0.0 ! ! A22 A(8,7,18) 83.182 -DE/DX = 0.0 ! ! A23 A(10,7,12) 93.7015 -DE/DX = 0.0 ! ! A24 A(10,7,18) 118.1566 -DE/DX = 0.0 ! ! A25 A(3,9,10) 112.7316 -DE/DX = 0.0 ! ! A26 A(3,9,13) 107.6806 -DE/DX = 0.0 ! ! A27 A(3,9,14) 109.4958 -DE/DX = 0.0 ! ! A28 A(10,9,13) 109.2793 -DE/DX = 0.0 ! ! A29 A(10,9,14) 111.663 -DE/DX = 0.0 ! ! A30 A(13,9,14) 105.671 -DE/DX = 0.0 ! ! A31 A(7,10,9) 112.7295 -DE/DX = 0.0 ! ! A32 A(7,10,15) 109.4889 -DE/DX = 0.0 ! ! A33 A(7,10,16) 107.6907 -DE/DX = 0.0 ! ! A34 A(9,10,15) 111.6657 -DE/DX = 0.0 ! ! A35 A(9,10,16) 109.2794 -DE/DX = 0.0 ! ! A36 A(15,10,16) 105.6674 -DE/DX = 0.0 ! ! A37 A(3,11,12) 106.8258 -DE/DX = 0.0 ! ! A38 A(3,11,19) 106.8788 -DE/DX = 0.0 ! ! A39 A(12,11,17) 127.107 -DE/DX = 0.0 ! ! A40 A(12,11,19) 108.9923 -DE/DX = 0.0 ! ! A41 A(17,11,19) 114.2776 -DE/DX = 0.0 ! ! A42 A(7,12,11) 106.8062 -DE/DX = 0.0 ! ! A43 A(7,12,20) 106.8937 -DE/DX = 0.0 ! ! A44 A(11,12,18) 127.1202 -DE/DX = 0.0 ! ! A45 A(11,12,20) 108.994 -DE/DX = 0.0 ! ! A46 A(18,12,20) 114.28 -DE/DX = 0.0 ! ! A47 A(9,14,22) 123.5142 -DE/DX = 0.0 ! ! A48 A(11,19,21) 106.8833 -DE/DX = 0.0 ! ! A49 A(12,20,21) 106.8834 -DE/DX = 0.0 ! ! A50 A(19,21,20) 107.3922 -DE/DX = 0.0 ! ! A51 A(19,21,22) 109.8875 -DE/DX = 0.0 ! ! A52 A(19,21,23) 109.7891 -DE/DX = 0.0 ! ! A53 A(20,21,22) 109.8842 -DE/DX = 0.0 ! ! A54 A(20,21,23) 109.786 -DE/DX = 0.0 ! ! A55 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A56 A(14,22,21) 104.4899 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.5993 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -159.473 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 100.8247 -DE/DX = 0.0 ! ! D4 D(2,1,3,17) 76.9226 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) -171.6821 -DE/DX = 0.0 ! ! D6 D(5,1,3,9) 34.4442 -DE/DX = 0.0 ! ! D7 D(5,1,3,11) -65.2581 -DE/DX = 0.0 ! ! D8 D(5,1,3,17) -89.1602 -DE/DX = 0.0 ! ! D9 D(2,1,5,6) 0.0026 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) -166.1635 -DE/DX = 0.0 ! ! D11 D(3,1,5,6) 166.158 -DE/DX = 0.0 ! ! D12 D(3,1,5,7) -0.0081 -DE/DX = 0.0 ! ! D13 D(1,3,9,10) -32.6432 -DE/DX = 0.0 ! ! D14 D(1,3,9,13) 87.9725 -DE/DX = 0.0 ! ! D15 D(1,3,9,14) -157.5962 -DE/DX = 0.0 ! ! D16 D(4,3,9,10) 172.5645 -DE/DX = 0.0 ! ! D17 D(4,3,9,13) -66.8198 -DE/DX = 0.0 ! ! D18 D(4,3,9,14) 47.6115 -DE/DX = 0.0 ! ! D19 D(11,3,9,10) 70.019 -DE/DX = 0.0 ! ! D20 D(11,3,9,13) -169.3653 -DE/DX = 0.0 ! ! D21 D(11,3,9,14) -54.934 -DE/DX = 0.0 ! ! D22 D(17,3,9,10) 76.4487 -DE/DX = 0.0 ! ! D23 D(17,3,9,13) -162.9356 -DE/DX = 0.0 ! ! D24 D(17,3,9,14) -48.5043 -DE/DX = 0.0 ! ! D25 D(1,3,11,12) 56.5286 -DE/DX = 0.0 ! ! D26 D(1,3,11,19) 173.0837 -DE/DX = 0.0 ! ! D27 D(4,3,11,12) 178.4122 -DE/DX = 0.0 ! ! D28 D(4,3,11,19) -65.0326 -DE/DX = 0.0 ! ! D29 D(9,3,11,12) -64.8949 -DE/DX = 0.0 ! ! D30 D(9,3,11,19) 51.6603 -DE/DX = 0.0 ! ! D31 D(1,5,7,8) 171.6669 -DE/DX = 0.0 ! ! D32 D(1,5,7,10) -34.414 -DE/DX = 0.0 ! ! D33 D(1,5,7,12) 65.2378 -DE/DX = 0.0 ! ! D34 D(1,5,7,18) 89.1353 -DE/DX = 0.0 ! ! D35 D(6,5,7,8) 5.5731 -DE/DX = 0.0 ! ! D36 D(6,5,7,10) 159.4922 -DE/DX = 0.0 ! ! D37 D(6,5,7,12) -100.856 -DE/DX = 0.0 ! ! D38 D(6,5,7,18) -76.9585 -DE/DX = 0.0 ! ! D39 D(5,7,10,9) 32.5804 -DE/DX = 0.0 ! ! D40 D(5,7,10,15) 157.5302 -DE/DX = 0.0 ! ! D41 D(5,7,10,16) -88.0409 -DE/DX = 0.0 ! ! D42 D(8,7,10,9) -172.5843 -DE/DX = 0.0 ! ! D43 D(8,7,10,15) -47.6346 -DE/DX = 0.0 ! ! D44 D(8,7,10,16) 66.7943 -DE/DX = 0.0 ! ! D45 D(12,7,10,9) -70.0383 -DE/DX = 0.0 ! ! D46 D(12,7,10,15) 54.9114 -DE/DX = 0.0 ! ! D47 D(12,7,10,16) 169.3404 -DE/DX = 0.0 ! ! D48 D(18,7,10,9) -76.4725 -DE/DX = 0.0 ! ! D49 D(18,7,10,15) 48.4773 -DE/DX = 0.0 ! ! D50 D(18,7,10,16) 162.9062 -DE/DX = 0.0 ! ! D51 D(5,7,12,11) -56.5141 -DE/DX = 0.0 ! ! D52 D(5,7,12,20) -173.0689 -DE/DX = 0.0 ! ! D53 D(8,7,12,11) -178.3969 -DE/DX = 0.0 ! ! D54 D(8,7,12,20) 65.0482 -DE/DX = 0.0 ! ! D55 D(10,7,12,11) 64.911 -DE/DX = 0.0 ! ! D56 D(10,7,12,20) -51.6439 -DE/DX = 0.0 ! ! D57 D(3,9,10,7) 0.0368 -DE/DX = 0.0 ! ! D58 D(3,9,10,15) -123.7172 -DE/DX = 0.0 ! ! D59 D(3,9,10,16) 119.7442 -DE/DX = 0.0 ! ! D60 D(13,9,10,7) -119.6593 -DE/DX = 0.0 ! ! D61 D(13,9,10,15) 116.5868 -DE/DX = 0.0 ! ! D62 D(13,9,10,16) 0.0482 -DE/DX = 0.0 ! ! D63 D(14,9,10,7) 123.7994 -DE/DX = 0.0 ! ! D64 D(14,9,10,15) 0.0454 -DE/DX = 0.0 ! ! D65 D(14,9,10,16) -116.4932 -DE/DX = 0.0 ! ! D66 D(3,9,14,22) 101.4554 -DE/DX = 0.0 ! ! D67 D(10,9,14,22) -24.1143 -DE/DX = 0.0 ! ! D68 D(13,9,14,22) -142.8266 -DE/DX = 0.0 ! ! D69 D(3,11,12,7) -0.005 -DE/DX = 0.0 ! ! D70 D(3,11,12,18) -101.1566 -DE/DX = 0.0 ! ! D71 D(3,11,12,20) 115.1462 -DE/DX = 0.0 ! ! D72 D(17,11,12,7) 101.1839 -DE/DX = 0.0 ! ! D73 D(17,11,12,18) 0.0322 -DE/DX = 0.0 ! ! D74 D(17,11,12,20) -143.665 -DE/DX = 0.0 ! ! D75 D(19,11,12,7) -115.148 -DE/DX = 0.0 ! ! D76 D(19,11,12,18) 143.7003 -DE/DX = 0.0 ! ! D77 D(19,11,12,20) 0.0031 -DE/DX = 0.0 ! ! D78 D(3,11,19,21) -109.4621 -DE/DX = 0.0 ! ! D79 D(12,11,19,21) 5.6467 -DE/DX = 0.0 ! ! D80 D(17,11,19,21) 154.4262 -DE/DX = 0.0 ! ! D81 D(7,12,20,21) 109.4432 -DE/DX = 0.0 ! ! D82 D(11,12,20,21) -5.6514 -DE/DX = 0.0 ! ! D83 D(18,12,20,21) -154.4603 -DE/DX = 0.0 ! ! D84 D(9,14,22,21) -72.6019 -DE/DX = 0.0 ! ! D85 D(11,19,21,20) -9.0437 -DE/DX = 0.0 ! ! D86 D(11,19,21,22) 110.4501 -DE/DX = 0.0 ! ! D87 D(11,19,21,23) -128.364 -DE/DX = 0.0 ! ! D88 D(12,20,21,19) 9.0457 -DE/DX = 0.0 ! ! D89 D(12,20,21,22) -110.4502 -DE/DX = 0.0 ! ! D90 D(12,20,21,23) 128.368 -DE/DX = 0.0 ! ! D91 D(19,21,22,14) -27.6409 -DE/DX = 0.0 ! ! D92 D(20,21,22,14) 90.3192 -DE/DX = 0.0 ! ! 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-- ROBERT REISNER Job cpu time: 0 days 0 hours 10 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:23:48 2018.