Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7064. 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 13-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODU CT\TS with Jmol\Exercise 2 Endo product TS_rt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62389 1.00713 0. C -2.40536 1.70823 -1.28328 C -2.40534 0.30889 -1.28471 H -0.79022 1.00624 1.08518 H -2.73202 2.42343 -2.01384 H -2.73324 -0.40534 -2.01553 H 0.42167 1.00708 -0.3325 O -1.279 -0.15653 -0.57291 O -1.27831 2.17197 -0.57109 C -3.62775 1.71061 1.12485 C -3.62884 0.30264 1.12391 C -4.01964 -0.34902 -0.03796 C -4.0172 2.36432 -0.03649 H -3.16563 2.25516 1.94295 H -3.16741 -0.24363 1.9413 H -3.86563 -1.42232 -0.14109 H -3.86228 3.43774 -0.13766 C -5.10842 1.78035 -0.90179 H -6.08157 2.14627 -0.50931 H -5.04605 2.1669 -1.93583 C -5.10942 0.23779 -0.90302 H -5.04684 -0.14718 -1.93764 H -6.08334 -0.12746 -0.51182 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.453 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0733 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4116 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.1408 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1432 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(12,21) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5101 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3555 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.709 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7177 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0664 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0673 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4974 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7343 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.21 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 107.8828 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5632 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 87.8821 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 101.9249 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7749 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2243 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.8409 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.5808 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8055 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 101.9173 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1307 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1302 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.0382 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 120.1491 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.8897 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0451 calculate D2E/DX2 analytically ! ! A25 A(10,11,15) 120.1438 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 120.8903 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.5116 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 98.1004 calculate D2E/DX2 analytically ! ! A29 A(3,12,21) 95.2237 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 120.1313 calculate D2E/DX2 analytically ! ! A31 A(11,12,21) 120.0125 calculate D2E/DX2 analytically ! ! A32 A(16,12,21) 115.5144 calculate D2E/DX2 analytically ! ! A33 A(2,13,10) 97.5652 calculate D2E/DX2 analytically ! ! A34 A(2,13,17) 98.0962 calculate D2E/DX2 analytically ! ! A35 A(2,13,18) 95.269 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 120.1178 calculate D2E/DX2 analytically ! ! A37 A(10,13,18) 119.9932 calculate D2E/DX2 analytically ! ! A38 A(17,13,18) 115.5077 calculate D2E/DX2 analytically ! ! A39 A(13,18,19) 107.6423 calculate D2E/DX2 analytically ! ! A40 A(13,18,20) 111.0954 calculate D2E/DX2 analytically ! ! A41 A(13,18,21) 112.8066 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3419 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.207 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.4192 calculate D2E/DX2 analytically ! ! A45 A(12,21,18) 112.8098 calculate D2E/DX2 analytically ! ! A46 A(12,21,22) 111.0941 calculate D2E/DX2 analytically ! ! A47 A(12,21,23) 107.6429 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.4188 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.2056 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3411 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2454 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.6349 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7329 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2182 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6557 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7544 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.1167 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.3782 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -103.6244 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.4587 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0363 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 110.0337 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,6) 103.5214 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,8) -109.9836 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) 0.0137 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5564 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.1512 calculate D2E/DX2 analytically ! ! D18 D(13,2,9,1) 108.3932 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,10) 57.2463 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,17) 179.2635 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,18) -63.9972 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,10) -169.2804 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,17) -47.2632 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,18) 69.4761 calculate D2E/DX2 analytically ! ! D25 D(9,2,13,10) -57.6832 calculate D2E/DX2 analytically ! ! D26 D(9,2,13,17) 64.334 calculate D2E/DX2 analytically ! ! D27 D(9,2,13,18) -178.9266 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.4986 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.222 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.4057 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.2677 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,16) -179.2866 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,21) 63.9759 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 169.257 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,16) 47.2381 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,21) -69.4994 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.6583 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,16) -64.3606 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,21) 178.9018 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,12) -0.0205 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) 169.0976 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,12) -169.1256 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) -0.0075 calculate D2E/DX2 analytically ! ! D44 D(11,10,13,2) -65.1162 calculate D2E/DX2 analytically ! ! D45 D(11,10,13,17) -169.0788 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,18) 35.4645 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,2) 103.9045 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,17) -0.0581 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,18) -155.5148 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 65.0837 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,16) 169.0213 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,21) -35.4153 calculate D2E/DX2 analytically ! ! D53 D(15,11,12,3) -103.9494 calculate D2E/DX2 analytically ! ! D54 D(15,11,12,16) -0.0119 calculate D2E/DX2 analytically ! ! D55 D(15,11,12,21) 155.5515 calculate D2E/DX2 analytically ! ! D56 D(3,12,21,18) -68.1064 calculate D2E/DX2 analytically ! ! D57 D(3,12,21,22) 56.4969 calculate D2E/DX2 analytically ! ! D58 D(3,12,21,23) 171.3471 calculate D2E/DX2 analytically ! ! D59 D(11,12,21,18) 33.6885 calculate D2E/DX2 analytically ! ! D60 D(11,12,21,22) 158.2918 calculate D2E/DX2 analytically ! ! D61 D(11,12,21,23) -86.858 calculate D2E/DX2 analytically ! ! D62 D(16,12,21,18) -169.668 calculate D2E/DX2 analytically ! ! D63 D(16,12,21,22) -45.0646 calculate D2E/DX2 analytically ! ! D64 D(16,12,21,23) 69.7855 calculate D2E/DX2 analytically ! ! D65 D(2,13,18,19) -171.3317 calculate D2E/DX2 analytically ! ! D66 D(2,13,18,20) -56.4802 calculate D2E/DX2 analytically ! ! D67 D(2,13,18,21) 68.1223 calculate D2E/DX2 analytically ! ! D68 D(10,13,18,19) 86.7869 calculate D2E/DX2 analytically ! ! D69 D(10,13,18,20) -158.3616 calculate D2E/DX2 analytically ! ! D70 D(10,13,18,21) -33.7591 calculate D2E/DX2 analytically ! ! D71 D(17,13,18,19) -69.7533 calculate D2E/DX2 analytically ! ! D72 D(17,13,18,20) 45.0983 calculate D2E/DX2 analytically ! ! D73 D(17,13,18,21) 169.7008 calculate D2E/DX2 analytically ! ! D74 D(13,18,21,12) 0.0398 calculate D2E/DX2 analytically ! ! D75 D(13,18,21,22) -124.9319 calculate D2E/DX2 analytically ! ! D76 D(13,18,21,23) 119.6882 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,12) -119.6067 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.4215 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0416 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,12) 125.0113 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0395 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.3404 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623886 1.007130 0.000000 2 6 0 -2.405356 1.708232 -1.283284 3 6 0 -2.405339 0.308887 -1.284709 4 1 0 -0.790221 1.006243 1.085184 5 1 0 -2.732019 2.423427 -2.013837 6 1 0 -2.733240 -0.405339 -2.015530 7 1 0 0.421672 1.007084 -0.332497 8 8 0 -1.279001 -0.156535 -0.572911 9 8 0 -1.278312 2.171968 -0.571085 10 6 0 -3.627755 1.710612 1.124845 11 6 0 -3.628838 0.302637 1.123913 12 6 0 -4.019645 -0.349017 -0.037959 13 6 0 -4.017205 2.364320 -0.036489 14 1 0 -3.165628 2.255162 1.942954 15 1 0 -3.167408 -0.243631 1.941301 16 1 0 -3.865627 -1.422323 -0.141087 17 1 0 -3.862281 3.437738 -0.137657 18 6 0 -5.108419 1.780354 -0.901792 19 1 0 -6.081571 2.146265 -0.509306 20 1 0 -5.046053 2.166896 -1.935827 21 6 0 -5.109418 0.237788 -0.903022 22 1 0 -5.046838 -0.147181 -1.937640 23 1 0 -6.083344 -0.127464 -0.511819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304777 0.000000 3 C 2.304690 1.399346 0.000000 4 H 1.097858 2.951456 2.951492 0.000000 5 H 3.241244 1.073275 2.260448 3.922107 0.000000 6 H 3.241420 2.260724 1.073190 3.922029 2.828767 7 H 1.097153 3.063934 3.063687 1.865075 3.844307 8 O 1.453107 2.291432 1.411351 2.083324 3.292982 9 O 1.453017 1.411562 2.291401 2.083357 2.063499 10 C 3.283808 2.700620 3.043860 2.923920 3.340924 11 C 3.284696 3.044208 2.701564 2.924775 3.891980 12 C 3.656741 2.896383 2.143177 3.677956 3.639852 13 C 3.654847 2.140796 2.894990 3.676404 2.359047 14 H 3.434109 3.359428 3.844975 2.817468 3.984034 15 H 3.435485 3.845574 3.360531 2.818890 4.790186 16 H 4.053521 3.638321 2.537203 4.106068 4.425161 17 H 4.051420 2.535011 3.637048 4.104273 2.413788 18 C 4.639196 2.730803 3.101368 4.816031 2.701382 19 H 5.598513 3.782257 4.182331 5.642733 3.682381 20 H 4.964680 2.758526 3.293861 5.346562 2.329516 21 C 4.639756 3.101412 2.731810 4.816529 3.415107 22 H 4.964815 3.293655 2.758955 5.346648 3.460089 23 H 5.599549 4.182408 3.783581 5.643834 4.471519 6 7 8 9 10 6 H 0.000000 7 H 3.844608 0.000000 8 O 2.063459 2.074632 0.000000 9 O 3.293288 2.074566 2.328504 0.000000 10 C 3.890933 4.360809 3.447500 2.934094 0.000000 11 C 3.340573 4.361652 2.934584 3.448534 1.407976 12 C 2.359830 4.653070 2.798991 3.762246 2.397449 13 C 3.638156 4.651165 3.760348 2.797200 1.388417 14 H 4.789031 4.427651 3.962981 3.144722 1.086001 15 H 3.983863 4.428989 3.145621 3.964327 2.167391 16 H 2.414559 4.931490 2.911928 4.449497 3.387396 17 H 4.423842 4.929330 4.447649 2.909799 2.152180 18 C 3.414549 5.612838 4.303968 3.864253 2.510874 19 H 4.471098 6.604632 5.326501 4.803725 2.980177 20 H 3.460036 5.814796 4.631042 4.007296 3.404038 21 C 2.701390 5.613401 3.864784 4.304487 2.911491 22 H 2.329259 5.814930 4.007389 4.631168 3.852792 23 H 3.682602 6.605648 4.804819 5.327216 3.476652 11 12 13 14 15 11 C 0.000000 12 C 1.388283 0.000000 13 C 2.397478 2.713338 0.000000 14 H 2.167428 3.381584 2.157613 0.000000 15 H 1.086025 2.157518 3.381600 2.498794 0.000000 16 H 2.152157 1.089194 3.791119 4.284521 2.492622 17 H 3.387464 3.791334 1.089249 2.492540 4.284553 18 C 2.911407 2.542805 1.510137 3.477421 3.993397 19 H 3.475956 3.271107 2.129016 3.811583 4.495489 20 H 3.853047 3.314398 2.169099 4.311465 4.936808 21 C 2.510934 1.510059 2.542823 3.993457 3.477548 22 H 3.403846 2.169021 3.313934 4.936518 4.311350 23 H 2.980806 2.128963 3.271675 4.496208 3.812345 16 17 18 19 20 16 H 0.000000 17 H 4.860063 0.000000 18 C 3.518571 2.209906 0.000000 19 H 4.216730 2.594470 1.111288 0.000000 20 H 4.182940 2.499954 1.105682 1.762863 0.000000 21 C 2.209871 3.518638 1.542567 2.177700 2.189100 22 H 2.499770 4.182674 2.189101 2.893217 2.314078 23 H 2.594681 4.217082 2.177689 2.273731 2.892725 21 22 23 21 C 0.000000 22 H 1.105691 0.000000 23 H 1.111297 1.762867 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 2.403995 -0.000748 0.328155 2 6 0 0.622525 0.700354 -0.955129 3 6 0 0.622542 -0.698991 -0.956554 4 1 0 2.237660 -0.001635 1.413339 5 1 0 0.295862 1.415549 -1.685682 6 1 0 0.294641 -1.413217 -1.687375 7 1 0 3.449553 -0.000794 -0.004342 8 8 0 1.748880 -1.164413 -0.244756 9 8 0 1.749569 1.164090 -0.242930 10 6 0 -0.599874 0.702734 1.453000 11 6 0 -0.600957 -0.705241 1.452068 12 6 0 -0.991764 -1.356895 0.290196 13 6 0 -0.989324 1.356442 0.291666 14 1 0 -0.137747 1.247284 2.271109 15 1 0 -0.139527 -1.251509 2.269456 16 1 0 -0.837746 -2.430201 0.187068 17 1 0 -0.834400 2.429860 0.190498 18 6 0 -2.080538 0.772476 -0.573637 19 1 0 -3.053690 1.138387 -0.181151 20 1 0 -2.018172 1.159018 -1.607672 21 6 0 -2.081537 -0.770090 -0.574867 22 1 0 -2.018957 -1.155059 -1.609485 23 1 0 -3.055463 -1.135342 -0.183664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533588 1.0814257 0.9942852 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.542891852269 -0.001413332383 0.620123102183 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 4.542891852269 -0.001413332383 0.620123102183 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 4.542891852269 -0.001413332383 0.620123102183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.542891852269 -0.001413332383 0.620123102183 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176401364852 1.323477252165 -1.804932208531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.176401364852 1.323477252165 -1.804932208531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.176401364852 1.323477252165 -1.804932208531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176401364852 1.323477252165 -1.804932208531 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176433636826 -1.320901563256 -1.807625068271 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.176433636826 -1.320901563256 -1.807625068271 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.176433636826 -1.320901563256 -1.807625068271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176433636826 -1.320901563256 -1.807625068271 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.228564256048 -0.003089536892 2.670823665972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.228564256048 -0.003089536892 2.670823665972 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.559097682164 2.674999899545 -3.185477304089 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.559097682164 2.674999899545 -3.185477304089 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.556790622966 -2.670593134601 -3.188676610432 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 0.556790622966 -2.670593134601 -3.188676610432 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.518710128321 -0.001500150227 -0.008205167824 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.518710128321 -0.001500150227 -0.008205167824 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.304904038657 -2.200421561453 -0.462521786335 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 O8 Shell 22 SP 3 bf 55 - 58 3.304904038657 -2.200421561453 -0.462521786335 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 O8 Shell 23 SP 1 bf 59 - 62 3.304904038657 -2.200421561453 -0.462521786335 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.304904038657 -2.200421561453 -0.462521786335 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.306205815972 2.199811408222 -0.459071146416 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 O9 Shell 26 SP 3 bf 70 - 73 3.306205815972 2.199811408222 -0.459071146416 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 O9 Shell 27 SP 1 bf 74 - 77 3.306205815972 2.199811408222 -0.459071146416 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.306205815972 2.199811408222 -0.459071146416 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.133597970510 1.327974672274 2.745772094128 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 -1.133597970510 1.327974672274 2.745772094128 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 -1.133597970510 1.327974672274 2.745772094128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.133597970510 1.327974672274 2.745772094128 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.135644396379 -1.332712479790 2.744010869372 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 -1.135644396379 -1.332712479790 2.744010869372 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 -1.135644396379 -1.332712479790 2.744010869372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.135644396379 -1.332712479790 2.744010869372 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.874162528910 -2.564160114139 0.548390987904 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 -1.874162528910 -2.564160114139 0.548390987904 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 -1.874162528910 -2.564160114139 0.548390987904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.874162528910 -2.564160114139 0.548390987904 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.869551881461 2.563303722342 0.551168885320 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.869551881461 2.563303722342 0.551168885320 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.869551881461 2.563303722342 0.551168885320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.869551881461 2.563303722342 0.551168885320 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.260304558958 2.357025086360 4.291774050977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.260304558958 2.357025086360 4.291774050977 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.263668009641 -2.365009346598 4.288650333680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.263668009641 -2.365009346598 4.288650333680 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.583110576910 -4.592414494784 0.353507311272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.583110576910 -4.592414494784 0.353507311272 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.576788062527 4.591769784685 0.359989071908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.576788062527 4.591769784685 0.359989071908 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.931647432641 1.459767797083 -1.084016806645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.931647432641 1.459767797083 -1.084016806645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.931647432641 1.459767797083 -1.084016806645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.931647432641 1.459767797083 -1.084016806645 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.770638236653 2.151239274122 -0.342325755653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.770638236653 2.151239274122 -0.342325755653 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.813792813141 2.190226322476 -3.038059768463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.813792813141 2.190226322476 -3.038059768463 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.933535107411 -1.455259484922 -1.086341169788 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 -3.933535107411 -1.455259484922 -1.086341169788 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 -3.933535107411 -1.455259484922 -1.086341169788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.933535107411 -1.455259484922 -1.086341169788 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.815276005677 -2.182745458016 -3.041485841942 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 -3.815276005677 -2.182745458016 -3.041485841942 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.773988482835 -2.145485836463 -0.347074637425 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 -5.773988482835 -2.145485836463 -0.347074637425 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 658.6032912109 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= 9.76D-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=164757679. 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) = -500.485117788 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0095 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= 1.53D-01 2.19D-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= 3.38D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.50D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 386 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 -- -19.16394 -19.16387 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84876 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88422 0.89239 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14490 1.14720 Alpha virt. eigenvalues -- 1.19659 1.22469 1.23177 1.24548 1.29743 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43126 1.44013 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54388 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65280 1.65751 1.71054 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01698 2.02782 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29745 2.31931 2.32811 Alpha virt. eigenvalues -- 2.36712 2.40700 2.41052 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51505 2.54844 2.59469 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70090 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86958 2.93929 Alpha virt. eigenvalues -- 3.12533 3.13295 4.01601 4.11846 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16394 -19.16387 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 2 2S 0.00019 0.00020 0.04856 -0.00063 -0.00001 3 2PX -0.00013 -0.00013 -0.00075 -0.00005 0.00000 4 2PY -0.00029 0.00028 0.00000 0.00000 0.00012 5 2PZ -0.00013 -0.00013 -0.00055 -0.00008 0.00000 6 3S -0.00188 -0.00198 -0.01419 0.00283 0.00002 7 3PX 0.00040 0.00042 0.00099 -0.00136 -0.00001 8 3PY 0.00078 -0.00074 0.00000 0.00000 0.00018 9 3PZ 0.00041 0.00043 0.00022 -0.00067 -0.00001 10 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 11 4YY 0.00030 0.00031 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 13 4XY 0.00012 -0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00015 0.70791 -0.69657 17 2S 0.00006 0.00025 -0.00042 0.03500 -0.03553 18 2PX -0.00005 0.00027 0.00001 0.00032 -0.00027 19 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 20 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00062 21 3S 0.00020 -0.00209 0.00097 -0.00825 0.02096 22 3PX 0.00049 -0.00111 0.00072 0.00014 0.00040 23 3PY -0.00001 -0.00074 -0.00052 -0.00073 -0.00508 24 3PZ 0.00040 -0.00072 0.00075 -0.00107 0.00365 25 4XX -0.00004 0.00014 0.00007 -0.00639 0.00600 26 4YY -0.00011 0.00009 -0.00004 -0.00642 0.00567 27 4ZZ -0.00003 0.00005 -0.00006 -0.00638 0.00595 28 4XY 0.00002 0.00009 -0.00004 0.00007 0.00005 29 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 30 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 31 3 C 1S 0.00000 -0.00001 -0.00015 0.69621 0.70827 32 2S 0.00024 0.00008 -0.00042 0.03440 0.03610 33 2PX 0.00028 -0.00004 0.00001 0.00032 0.00028 34 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 35 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 36 3S -0.00210 0.00009 0.00097 -0.00787 -0.02107 37 3PX -0.00113 0.00043 0.00072 0.00015 -0.00040 38 3PY 0.00074 0.00005 0.00052 0.00083 -0.00506 39 3PZ -0.00074 0.00036 0.00075 -0.00100 -0.00368 40 4XX 0.00014 -0.00003 0.00007 -0.00628 -0.00611 41 4YY 0.00010 -0.00010 -0.00004 -0.00632 -0.00578 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00628 -0.00606 43 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 44 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 45 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 46 4 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 48 5 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 49 2S 0.00012 0.00009 0.00034 0.00161 -0.00051 50 6 H 1S 0.00010 0.00006 0.00006 -0.00022 -0.00011 51 2S 0.00009 0.00012 0.00034 0.00161 0.00053 52 7 H 1S 0.00012 0.00012 -0.00019 -0.00008 0.00000 53 2S 0.00006 0.00006 0.00242 0.00011 0.00000 54 8 O 1S 0.99237 0.02646 -0.00008 -0.00004 -0.00015 55 2S 0.02572 0.00074 -0.00008 0.00002 -0.00046 56 2PX -0.00024 0.00000 -0.00008 0.00008 0.00005 57 2PY 0.00086 0.00001 0.00000 0.00003 -0.00004 58 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 59 3S 0.01302 0.00020 0.00171 0.00042 0.00429 60 3PX -0.00038 0.00009 0.00059 -0.00045 -0.00080 61 3PY 0.00038 0.00011 -0.00011 -0.00060 0.00049 62 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 63 4XX -0.00819 -0.00020 -0.00019 -0.00019 -0.00042 64 4YY -0.00826 -0.00025 -0.00051 -0.00004 -0.00042 65 4ZZ -0.00818 -0.00019 -0.00007 -0.00008 -0.00036 66 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 67 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00034 68 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 69 9 O 1S -0.02645 0.99237 -0.00008 -0.00004 0.00015 70 2S -0.00063 0.02572 -0.00008 0.00002 0.00046 71 2PX 0.00001 -0.00024 -0.00008 0.00008 -0.00005 72 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00004 73 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 74 3S -0.00050 0.01301 0.00171 0.00051 -0.00429 75 3PX 0.00011 -0.00037 0.00059 -0.00046 0.00080 76 3PY -0.00009 -0.00039 0.00011 0.00059 0.00050 77 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 78 4XX 0.00024 -0.00819 -0.00019 -0.00020 0.00042 79 4YY 0.00019 -0.00826 -0.00052 -0.00005 0.00042 80 4ZZ 0.00024 -0.00818 -0.00007 -0.00009 0.00036 81 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 82 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00033 83 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 84 10 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 85 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 86 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 87 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 88 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 89 3S 0.00070 -0.00060 0.00132 -0.00003 -0.00142 90 3PX 0.00005 -0.00005 0.00006 0.00006 -0.00032 91 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 92 3PZ -0.00020 0.00022 -0.00036 -0.00015 -0.00004 93 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 94 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 95 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 96 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 98 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 99 11 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 100 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 101 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 102 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 103 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 104 3S -0.00064 0.00066 0.00131 -0.00006 0.00142 105 3PX -0.00005 0.00004 0.00006 0.00006 0.00033 106 3PY -0.00021 0.00019 -0.00025 0.00029 0.00161 107 3PZ 0.00023 -0.00019 -0.00036 -0.00015 0.00004 108 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 109 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 110 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 111 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 112 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 113 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 114 12 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 115 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 116 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 117 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 118 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 119 3S 0.00091 -0.00028 -0.00122 0.00197 0.00439 120 3PX -0.00025 -0.00009 -0.00029 0.00109 0.00155 121 3PY 0.00033 -0.00015 -0.00060 0.00030 0.00117 122 3PZ -0.00033 -0.00009 -0.00042 -0.00013 0.00011 123 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 124 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 125 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 126 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 127 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 128 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 129 13 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 130 2S 0.00002 -0.00010 0.00017 -0.00049 0.00101 131 2PX 0.00001 0.00007 0.00002 -0.00004 -0.00003 132 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 133 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 134 3S -0.00033 0.00089 -0.00123 0.00205 -0.00436 135 3PX -0.00007 -0.00025 -0.00029 0.00112 -0.00154 136 3PY 0.00017 -0.00032 0.00060 -0.00032 0.00116 137 3PZ -0.00008 -0.00033 -0.00042 -0.00013 -0.00011 138 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 139 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 140 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 141 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 142 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 143 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 144 14 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 145 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 146 15 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 147 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 148 16 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 149 2S 0.00003 -0.00003 -0.00016 -0.00016 -0.00019 150 17 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 151 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 152 18 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 153 2S -0.00003 0.00014 -0.00006 -0.00012 0.00011 154 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 155 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 156 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 157 3S 0.00030 -0.00096 0.00014 0.00027 0.00031 158 3PX 0.00018 -0.00048 0.00023 0.00037 -0.00039 159 3PY -0.00015 0.00003 -0.00017 0.00005 -0.00019 160 3PZ 0.00001 -0.00012 0.00008 -0.00035 0.00053 161 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 162 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 163 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 164 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 165 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 166 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113 4YZ 0.06319 -0.00156 -0.09902 0.03834 0.03408 114 12 C 1S -0.01719 -0.00617 -0.01541 0.00784 0.00214 115 2S -0.33652 -0.29121 -0.03212 -0.16179 -0.02710 116 2PX 0.00003 0.06433 -0.01916 0.00197 -0.01733 117 2PY -0.04003 -0.08959 0.01610 -0.03077 0.01134 118 2PZ 0.02010 0.11720 -0.03114 0.01176 -0.05553 119 3S 0.94791 1.22403 0.77135 0.18833 -0.18028 120 3PX 0.39136 -0.41631 -0.40228 0.33897 0.17276 121 3PY 0.10620 0.93422 0.54323 -0.10928 -0.09239 122 3PZ 0.02582 0.05901 0.36629 -0.05487 -0.07072 123 4XX -0.21098 0.12753 0.16119 0.03064 0.40892 124 4YY 0.17471 -0.07127 -0.13748 0.26038 -0.07999 125 4ZZ 0.06493 -0.01306 -0.02199 -0.24473 -0.32522 126 4XY 0.13828 -0.14931 -0.25226 0.23406 0.30605 127 4XZ 0.01585 -0.00805 -0.15792 0.10626 0.15582 128 4YZ -0.16730 0.12846 0.07955 -0.11432 0.10874 129 13 C 1S -0.01722 0.00626 0.01534 0.00821 0.00250 130 2S -0.33571 0.29269 0.03893 -0.16181 -0.02157 131 2PX -0.00021 -0.06408 0.01886 0.00230 -0.01650 132 2PY 0.03975 -0.08945 0.01499 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159 3PY 0.26740 160 3PZ 0.31049 161 4XX 0.00284 162 4YY -0.00230 163 4ZZ 0.00532 164 4XY 0.00729 165 4XZ 0.00599 166 4YZ 0.00734 167 19 H 1S 0.52576 168 2S 0.32934 169 20 H 1S 0.53124 170 2S 0.34274 171 21 C 1S 1.99221 172 2S 0.68115 173 2PX 0.70431 174 2PY 0.68830 175 2PZ 0.70885 176 3S 0.58527 177 3PX 0.30534 178 3PY 0.26727 179 3PZ 0.31053 180 4XX 0.00286 181 4YY -0.00231 182 4ZZ 0.00534 183 4XY 0.00729 184 4XZ 0.00597 185 4YZ 0.00732 186 22 H 1S 0.53124 187 2S 0.34273 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669248 -0.053351 -0.053326 0.361532 0.005550 0.005554 2 C -0.053351 4.932167 0.471486 0.003742 0.367973 -0.040687 3 C -0.053326 0.471486 4.931812 0.003757 -0.040660 0.367992 4 H 0.361532 0.003742 0.003757 0.626086 -0.000345 -0.000344 5 H 0.005550 0.367973 -0.040660 -0.000345 0.562739 -0.001619 6 H 0.005554 -0.040687 0.367992 -0.000344 -0.001619 0.562612 7 H 0.355659 0.004164 0.004151 -0.059681 0.000066 0.000066 8 O 0.250593 -0.036308 0.226641 -0.044657 0.002058 -0.034812 9 O 0.250688 0.226558 -0.036300 -0.044659 -0.034810 0.002058 10 C -0.000102 -0.021790 -0.036145 -0.000768 0.000181 0.001389 11 C -0.000113 -0.036005 -0.021603 -0.000758 0.001384 0.000160 12 C 0.000366 -0.012610 0.158975 0.001399 0.002268 -0.034787 13 C 0.000363 0.159252 -0.012679 0.001407 -0.034903 0.002271 14 H -0.000235 0.000655 0.000523 0.001128 -0.000176 0.000013 15 H -0.000234 0.000524 0.000660 0.001127 0.000013 -0.000176 16 H -0.000118 0.001632 -0.014465 -0.000006 -0.000062 -0.000537 17 H -0.000119 -0.014534 0.001645 -0.000006 -0.000553 -0.000062 18 C -0.000034 -0.025246 -0.013006 -0.000039 -0.002546 0.000146 19 H 0.000001 0.002915 0.000493 0.000002 -0.000344 0.000025 20 H -0.000011 -0.006419 0.000642 -0.000003 0.008631 -0.000586 21 C -0.000033 -0.012964 -0.025044 -0.000039 0.000139 -0.002551 22 H -0.000011 0.000640 -0.006433 -0.000003 -0.000586 0.008626 23 H 0.000001 0.000494 0.002906 0.000002 0.000025 -0.000344 7 8 9 10 11 12 1 C 0.355659 0.250593 0.250688 -0.000102 -0.000113 0.000366 2 C 0.004164 -0.036308 0.226558 -0.021790 -0.036005 -0.012610 3 C 0.004151 0.226641 -0.036300 -0.036145 -0.021603 0.158975 4 H -0.059681 -0.044657 -0.044659 -0.000768 -0.000758 0.001399 5 H 0.000066 0.002058 -0.034810 0.000181 0.001384 0.002268 6 H 0.000066 -0.034812 0.002058 0.001389 0.000160 -0.034787 7 H 0.620097 -0.037536 -0.037554 0.000463 0.000461 -0.000134 8 O -0.037536 8.234491 -0.040874 0.002972 0.003092 -0.032923 9 O -0.037554 -0.040874 8.234716 0.003099 0.002937 -0.000161 10 C 0.000463 0.002972 0.003099 4.883008 0.551355 -0.040514 11 C 0.000461 0.003092 0.002937 0.551355 4.882280 0.528126 12 C -0.000134 -0.032923 -0.000161 -0.040514 0.528126 5.034050 13 C -0.000134 -0.000171 -0.033031 0.527856 -0.040458 -0.023543 14 H -0.000005 -0.000046 0.000098 0.368957 -0.050653 0.005936 15 H -0.000005 0.000090 -0.000046 -0.050682 0.368944 -0.050520 16 H 0.000001 0.001668 -0.000020 0.006848 -0.036897 0.361985 17 H 0.000001 -0.000020 0.001674 -0.036891 0.006847 0.000280 18 C 0.000005 0.000258 0.000871 -0.024930 -0.029289 -0.038539 19 H 0.000000 -0.000001 -0.000042 -0.006295 0.002369 0.002066 20 H 0.000000 -0.000005 0.000186 0.004053 0.000770 0.002025 21 C 0.000005 0.000861 0.000256 -0.029316 -0.024948 0.366005 22 H 0.000000 0.000186 -0.000005 0.000771 0.004048 -0.039154 23 H 0.000000 -0.000042 -0.000001 0.002364 -0.006291 -0.033053 13 14 15 16 17 18 1 C 0.000363 -0.000235 -0.000234 -0.000118 -0.000119 -0.000034 2 C 0.159252 0.000655 0.000524 0.001632 -0.014534 -0.025246 3 C -0.012679 0.000523 0.000660 -0.014465 0.001645 -0.013006 4 H 0.001407 0.001128 0.001127 -0.000006 -0.000006 -0.000039 5 H -0.034903 -0.000176 0.000013 -0.000062 -0.000553 -0.002546 6 H 0.002271 0.000013 -0.000176 -0.000537 -0.000062 0.000146 7 H -0.000134 -0.000005 -0.000005 0.000001 0.000001 0.000005 8 O -0.000171 -0.000046 0.000090 0.001668 -0.000020 0.000258 9 O -0.033031 0.000098 -0.000046 -0.000020 0.001674 0.000871 10 C 0.527856 0.368957 -0.050682 0.006848 -0.036891 -0.024930 11 C -0.040458 -0.050653 0.368944 -0.036897 0.006847 -0.029289 12 C -0.023543 0.005936 -0.050520 0.361985 0.000280 -0.038539 13 C 5.034347 -0.050512 0.005936 0.000277 0.361972 0.365802 14 H -0.050512 0.612676 -0.007234 -0.000140 -0.007363 0.005175 15 H 0.005936 -0.007234 0.612729 -0.007365 -0.000140 -0.000132 16 H 0.000277 -0.000140 -0.007365 0.607351 -0.000004 0.005495 17 H 0.361972 -0.007363 -0.000140 -0.000004 0.607346 -0.051149 18 C 0.365802 0.005175 -0.000132 0.005495 -0.051149 5.086268 19 H -0.032998 -0.000024 0.000005 -0.000119 -0.000900 0.363271 20 H -0.039161 -0.000175 0.000015 -0.000179 -0.001364 0.359005 21 C -0.038487 -0.000131 0.005177 -0.051180 0.005493 0.334336 22 H 0.002014 0.000015 -0.000175 -0.001368 -0.000179 -0.030667 23 H 0.002079 0.000005 -0.000024 -0.000894 -0.000119 -0.035460 19 20 21 22 23 1 C 0.000001 -0.000011 -0.000033 -0.000011 0.000001 2 C 0.002915 -0.006419 -0.012964 0.000640 0.000494 3 C 0.000493 0.000642 -0.025044 -0.006433 0.002906 4 H 0.000002 -0.000003 -0.000039 -0.000003 0.000002 5 H -0.000344 0.008631 0.000139 -0.000586 0.000025 6 H 0.000025 -0.000586 -0.002551 0.008626 -0.000344 7 H 0.000000 0.000000 0.000005 0.000000 0.000000 8 O -0.000001 -0.000005 0.000861 0.000186 -0.000042 9 O -0.000042 0.000186 0.000256 -0.000005 -0.000001 10 C -0.006295 0.004053 -0.029316 0.000771 0.002364 11 C 0.002369 0.000770 -0.024948 0.004048 -0.006291 12 C 0.002066 0.002025 0.366005 -0.039154 -0.033053 13 C -0.032998 -0.039161 -0.038487 0.002014 0.002079 14 H -0.000024 -0.000175 -0.000131 0.000015 0.000005 15 H 0.000005 0.000015 0.005177 -0.000175 -0.000024 16 H -0.000119 -0.000179 -0.051180 -0.001368 -0.000894 17 H -0.000900 -0.001364 0.005493 -0.000179 -0.000119 18 C 0.363271 0.359005 0.334336 -0.030667 -0.035460 19 H 0.608900 -0.042669 -0.035424 0.004905 -0.011029 20 H -0.042669 0.627254 -0.030681 -0.012254 0.004905 21 C -0.035424 -0.030681 5.085892 0.359018 0.363309 22 H 0.004905 -0.012254 0.359018 0.627275 -0.042695 23 H -0.011029 0.004905 0.363309 -0.042695 0.608975 Mulliken charges: 1 1 C 0.208131 2 C 0.087711 3 C 0.087978 4 H 0.151125 5 H 0.165578 6 H 0.165595 7 H 0.149909 8 O -0.495516 9 O -0.495638 10 C -0.105884 11 C -0.105756 12 C -0.157542 13 C -0.157498 14 H 0.121511 15 H 0.121510 16 H 0.128097 17 H 0.128144 18 C -0.269595 19 H 0.144892 20 H 0.126021 21 C -0.269692 22 H 0.126030 23 H 0.144887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509166 2 C 0.253289 3 C 0.253573 8 O -0.495516 9 O -0.495638 10 C 0.015628 11 C 0.015755 12 C -0.029446 13 C -0.029355 18 C 0.001319 21 C 0.001225 APT charges: 1 1 C -0.524149 2 C -0.353821 3 C -0.353631 4 H 0.304460 5 H 0.483283 6 H 0.483148 7 H 0.634360 8 O -0.332838 9 O -0.333175 10 C -0.497508 11 C -0.497257 12 C -0.482057 13 C -0.482244 14 H 0.489192 15 H 0.489262 16 H 0.466476 17 H 0.466459 18 C -0.945865 19 H 0.558082 20 H 0.407855 21 C -0.945960 22 H 0.407740 23 H 0.558189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414670 2 C 0.129462 3 C 0.129516 8 O -0.332838 9 O -0.333175 10 C -0.008316 11 C -0.007995 12 C -0.015580 13 C -0.015784 18 C 0.020071 21 C 0.019969 Electronic spatial extent (au): = 1410.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0001 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6253 YY= -66.2824 ZZ= -62.7799 XY= -0.0042 XZ= 3.8732 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7199 ZZ= 1.7827 XY= -0.0042 XZ= 3.8732 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3741 YYY= 0.0055 ZZZ= -3.1487 XYY= -4.3857 XXY= -0.0131 XXZ= 2.3014 XZZ= 9.8004 YZZ= -0.0076 YYZ= -2.9604 XYZ= -0.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7132 YYYY= -455.1780 ZZZZ= -374.2048 XXXY= -0.0536 XXXZ= 9.5883 YYYX= 0.0120 YYYZ= -0.0044 ZZZX= 10.5893 ZZZY= 0.0069 XXYY= -266.3834 XXZZ= -239.5891 YYZZ= -133.2996 XXYZ= -0.0028 YYXZ= 2.6232 ZZXY= 0.0021 N-N= 6.586032912109D+02 E-N=-2.482275627288D+03 KE= 4.957891255224D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163939 29.027138 2 O -19.163869 29.027141 3 O -10.286459 15.889738 4 O -10.242683 15.882573 5 O -10.242148 15.893708 6 O -10.187146 15.885138 7 O -10.187109 15.885831 8 O -10.186832 15.885250 9 O -10.186667 15.891351 10 O -10.168973 15.876905 11 O -10.168463 15.886258 12 O -1.082302 2.281187 13 O -0.993388 2.765544 14 O -0.837185 1.387757 15 O -0.757768 1.701618 16 O -0.738124 1.479134 17 O -0.733938 1.508615 18 O -0.638596 1.878896 19 O -0.608261 1.658245 20 O -0.605049 1.474418 21 O -0.588934 1.404247 22 O -0.528070 1.220372 23 O -0.500992 1.094783 24 O -0.491871 1.131474 25 O -0.473677 1.379851 26 O -0.455839 1.073735 27 O -0.443113 1.579159 28 O -0.425377 1.499301 29 O -0.410442 1.463056 30 O -0.399146 1.225085 31 O -0.392706 1.412745 32 O -0.383716 1.619139 33 O -0.360422 1.478077 34 O -0.355805 1.406779 35 O -0.342287 2.176054 36 O -0.331822 1.831743 37 O -0.323120 1.599412 38 O -0.319419 1.390301 39 O -0.273355 1.543106 40 O -0.198838 1.477085 41 O -0.186871 1.722610 42 V 0.005926 1.530684 43 V 0.019098 1.559223 44 V 0.078060 0.905416 45 V 0.101096 1.301789 46 V 0.106974 1.765888 47 V 0.113313 0.960035 48 V 0.129687 1.412824 49 V 0.136535 1.020801 50 V 0.141431 1.650611 51 V 0.145591 1.326929 52 V 0.165784 1.506845 53 V 0.171163 1.266028 54 V 0.177466 2.081724 55 V 0.186041 1.325482 56 V 0.193995 1.257333 57 V 0.201061 1.189959 58 V 0.204917 1.857712 59 V 0.242636 1.294908 60 V 0.243550 1.344116 61 V 0.246200 1.479859 62 V 0.309025 1.659811 63 V 0.313258 1.479088 64 V 0.327754 1.969923 65 V 0.360820 2.360555 66 V 0.434718 1.985437 67 V 0.467521 1.773606 68 V 0.477452 1.914378 69 V 0.497649 1.773109 70 V 0.506205 2.037241 71 V 0.524939 2.185339 72 V 0.535787 2.539143 73 V 0.537509 1.838541 74 V 0.567291 1.920479 75 V 0.568556 2.043450 76 V 0.577412 1.970608 77 V 0.583395 2.334085 78 V 0.604428 2.045872 79 V 0.641477 2.022227 80 V 0.652263 2.614703 81 V 0.659472 2.489286 82 V 0.688206 2.482624 83 V 0.702201 2.264520 84 V 0.726621 2.406906 85 V 0.744907 2.523389 86 V 0.774380 2.631351 87 V 0.775895 2.353757 88 V 0.801066 2.692994 89 V 0.816248 2.476505 90 V 0.837220 2.554441 91 V 0.837931 2.585340 92 V 0.848574 2.555722 93 V 0.848763 2.769606 94 V 0.863247 2.746171 95 V 0.864894 2.527287 96 V 0.880499 2.371448 97 V 0.884224 2.798411 98 V 0.892386 2.699285 99 V 0.893248 2.452198 100 V 0.907821 2.747407 101 V 0.938223 2.572045 102 V 0.944827 2.524551 103 V 0.954399 2.755081 104 V 0.962555 2.530000 105 V 0.982516 2.441674 106 V 1.029858 2.690011 107 V 1.064455 2.450860 108 V 1.086253 2.994003 109 V 1.122041 2.877275 110 V 1.144904 2.503390 111 V 1.147203 2.553930 112 V 1.196589 2.585910 113 V 1.224692 2.451656 114 V 1.231772 2.876331 115 V 1.245484 2.478601 116 V 1.297427 2.511420 117 V 1.344877 2.607490 118 V 1.374644 3.124175 119 V 1.431259 2.578119 120 V 1.440126 2.656742 121 V 1.463557 2.576157 122 V 1.476339 2.705547 123 V 1.480441 2.654457 124 V 1.543883 2.793692 125 V 1.580750 2.915903 126 V 1.633083 2.802603 127 V 1.652797 2.866635 128 V 1.657508 2.802616 129 V 1.710544 2.860728 130 V 1.726724 2.975179 131 V 1.756300 2.871143 132 V 1.763781 3.101063 133 V 1.787090 3.000169 134 V 1.854113 3.079383 135 V 1.867171 3.244044 136 V 1.890519 3.359340 137 V 1.904256 3.244882 138 V 1.937034 3.850774 139 V 1.971092 3.351429 140 V 1.985229 3.390131 141 V 1.994318 3.626902 142 V 2.016980 3.348513 143 V 2.027821 3.709981 144 V 2.029063 3.574101 145 V 2.070515 3.515229 146 V 2.094946 3.415749 147 V 2.120204 3.509884 148 V 2.152121 3.660105 149 V 2.172411 3.668718 150 V 2.198732 3.524759 151 V 2.241579 3.550204 152 V 2.248870 3.642934 153 V 2.288177 3.667033 154 V 2.297455 3.636204 155 V 2.319309 3.622374 156 V 2.328108 3.671597 157 V 2.367118 3.732824 158 V 2.406997 3.698377 159 V 2.410519 3.830525 160 V 2.447949 3.862716 161 V 2.458530 3.838732 162 V 2.462218 3.861172 163 V 2.515053 3.921188 164 V 2.548439 4.010588 165 V 2.594691 4.321084 166 V 2.632888 4.380255 167 V 2.658512 4.255516 168 V 2.685537 4.264772 169 V 2.695460 4.394541 170 V 2.700901 4.328862 171 V 2.735178 4.248745 172 V 2.755508 4.280784 173 V 2.839759 4.447439 174 V 2.853381 4.627079 175 V 2.869582 4.634586 176 V 2.939290 4.756037 177 V 3.125330 4.954180 178 V 3.132949 4.821475 179 V 4.016006 10.859645 180 V 4.118457 10.602714 181 V 4.151361 10.153196 182 V 4.247201 10.260349 183 V 4.287178 10.375047 184 V 4.389977 10.568818 185 V 4.421297 10.507579 186 V 4.464743 10.424818 187 V 4.521898 10.546734 188 V 4.645706 10.712722 189 V 4.892695 11.636636 Total kinetic energy from orbitals= 4.957891255224D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 0.035 173.589 -16.432 0.035 165.688 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 -0.022881656 0.000029788 -0.021287912 2 6 0.004288921 0.014628919 0.020492258 3 6 0.004288976 -0.014654918 0.020487497 4 1 0.008498080 -0.000002519 -0.002826793 5 1 0.000360549 -0.003918207 -0.011760973 6 1 0.000364575 0.003912694 -0.011788710 7 1 0.000565098 -0.000007701 0.007630450 8 8 0.003996495 0.018071237 -0.000456668 9 8 0.003991542 -0.018080138 -0.000490239 10 6 -0.004995805 -0.015266788 0.013686399 11 6 -0.004930147 0.015284583 0.013700236 12 6 0.011020593 0.001664108 -0.018272840 13 6 0.011007590 -0.001635894 -0.018256543 14 1 0.001480169 0.000387569 -0.000134824 15 1 0.001475184 -0.000389549 -0.000144762 16 1 -0.001653548 -0.000176106 0.003617192 17 1 -0.001655228 0.000138560 0.003613029 18 6 -0.014051620 0.008935209 -0.000078567 19 1 0.005674509 -0.002516234 -0.003755763 20 1 0.000772273 0.000216487 0.004947518 21 6 -0.014052019 -0.008908160 -0.000117239 22 1 0.000763238 -0.000227692 0.004952660 23 1 0.005672228 0.002514755 -0.003755408 ------------------------------------------------------------------- Cartesian Forces: Max 0.022881656 RMS 0.009299378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015478288 RMS 0.003591697 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 --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05196 0.05539 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30413 0.31515 0.31910 Eigenvalues --- 0.32175 0.32740 0.33970 0.35266 0.35279 Eigenvalues --- 0.35974 0.36064 0.37418 0.38794 0.39132 Eigenvalues --- 0.41544 0.41727 0.43885 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.55226 -0.55148 -0.18634 0.18632 0.14244 D29 R5 D46 D52 D49 1 -0.14224 0.13193 0.12187 -0.12177 0.12045 RFO step: Lambda0=4.222571652D-03 Lambda=-1.19714548D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930004 RMS(Int)= 0.00049663 Iteration 2 RMS(Cart)= 0.00048873 RMS(Int)= 0.00016073 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R3 2.74597 -0.01548 0.00000 -0.04369 -0.04349 2.70248 R4 2.74580 -0.01548 0.00000 -0.04365 -0.04345 2.70235 R5 2.64438 0.00248 0.00000 -0.02291 -0.02275 2.62163 R6 2.02820 0.00528 0.00000 0.00883 0.00883 2.03702 R7 2.66747 -0.00893 0.00000 -0.03083 -0.03091 2.63655 R8 4.04552 0.00084 0.00000 0.18404 0.18417 4.22968 R9 2.02804 0.00531 0.00000 0.00891 0.00891 2.03694 R10 2.66707 -0.00893 0.00000 -0.03070 -0.03079 2.63628 R11 4.05002 0.00082 0.00000 0.18317 0.18329 4.23331 R12 2.66069 -0.01158 0.00000 0.00276 0.00247 2.66316 R13 2.62373 0.01191 0.00000 -0.00457 -0.00471 2.61902 R14 2.05224 0.00072 0.00000 0.00193 0.00193 2.05418 R15 2.62347 0.01192 0.00000 -0.00447 -0.00460 2.61887 R16 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R17 2.05828 -0.00040 0.00000 -0.00071 -0.00071 2.05757 R18 2.85360 0.00361 0.00000 0.00567 0.00563 2.85922 R19 2.05838 -0.00043 0.00000 -0.00078 -0.00078 2.05760 R20 2.85375 0.00361 0.00000 0.00560 0.00556 2.85930 R21 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R23 2.91503 0.00339 0.00000 0.01878 0.01866 2.93369 R24 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R25 2.10005 -0.00712 0.00000 -0.01745 -0.01745 2.08259 A1 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A2 1.89733 0.00171 0.00000 0.01535 0.01504 1.91237 A3 1.89748 0.00171 0.00000 0.01534 0.01503 1.91251 A4 1.88611 0.00076 0.00000 0.01878 0.01839 1.90450 A5 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A6 1.85873 0.00364 0.00000 0.01215 0.01206 1.87079 A7 2.29920 -0.00320 0.00000 -0.03803 -0.03812 2.26108 A8 1.90607 -0.00307 0.00000 -0.00134 -0.00142 1.90465 A9 1.88291 -0.00060 0.00000 -0.00888 -0.00866 1.87425 A10 1.94714 0.00302 0.00000 0.03838 0.03851 1.98566 A11 1.53383 0.00226 0.00000 0.00115 0.00031 1.53415 A12 1.77893 0.00558 0.00000 0.01668 0.01660 1.79552 A13 2.29991 -0.00319 0.00000 -0.03822 -0.03830 2.26161 A14 1.90632 -0.00306 0.00000 -0.00138 -0.00146 1.90486 A15 1.88218 -0.00062 0.00000 -0.00882 -0.00860 1.87358 A16 1.94745 0.00303 0.00000 0.03834 0.03846 1.98592 A17 1.53249 0.00226 0.00000 0.00146 0.00063 1.53313 A18 1.77879 0.00558 0.00000 0.01676 0.01668 1.79547 A19 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86695 A20 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A21 2.06016 -0.00030 0.00000 0.00496 0.00481 2.06496 A22 2.09700 0.00015 0.00000 -0.00218 -0.00229 2.09470 A23 2.10992 -0.00011 0.00000 -0.00749 -0.00758 2.10235 A24 2.06028 -0.00029 0.00000 0.00498 0.00483 2.06510 A25 2.09691 0.00015 0.00000 -0.00213 -0.00225 2.09466 A26 2.10993 -0.00012 0.00000 -0.00754 -0.00763 2.10231 A27 1.70190 0.00252 0.00000 0.00324 0.00325 1.70515 A28 1.71217 0.00001 0.00000 0.00318 0.00336 1.71554 A29 1.66197 0.00103 0.00000 -0.01260 -0.01277 1.64920 A30 2.09669 -0.00076 0.00000 -0.00757 -0.00772 2.08897 A31 2.09461 0.00006 0.00000 0.00584 0.00598 2.10060 A32 2.01611 -0.00078 0.00000 0.00426 0.00425 2.02036 A33 1.70283 0.00252 0.00000 0.00308 0.00309 1.70593 A34 1.71210 0.00002 0.00000 0.00308 0.00326 1.71536 A35 1.66276 0.00102 0.00000 -0.01276 -0.01292 1.64984 A36 2.09645 -0.00077 0.00000 -0.00750 -0.00764 2.08881 A37 2.09428 0.00006 0.00000 0.00592 0.00607 2.10034 A38 2.01599 -0.00079 0.00000 0.00429 0.00427 2.02026 A39 1.87871 0.00169 0.00000 0.00318 0.00323 1.88195 A40 1.93898 -0.00149 0.00000 -0.00834 -0.00827 1.93071 A41 1.96885 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A42 1.83856 -0.00054 0.00000 -0.00056 -0.00059 1.83798 A43 1.90602 0.00023 0.00000 -0.00329 -0.00315 1.90287 A44 1.92718 0.00171 0.00000 0.00914 0.00913 1.93631 A45 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A46 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A47 1.87872 0.00170 0.00000 0.00322 0.00328 1.88200 A48 1.92717 0.00172 0.00000 0.00918 0.00917 1.93634 A49 1.90600 0.00022 0.00000 -0.00330 -0.00316 1.90284 A50 1.83855 -0.00055 0.00000 -0.00059 -0.00062 1.83793 D1 1.88924 0.00396 0.00000 0.05218 0.05240 1.94164 D2 -2.17529 -0.00393 0.00000 -0.01706 -0.01733 -2.19262 D3 -0.15242 -0.00084 0.00000 0.02003 0.02004 -0.13238 D4 -1.88876 -0.00396 0.00000 -0.05226 -0.05248 -1.94124 D5 2.17565 0.00393 0.00000 0.01699 0.01726 2.19291 D6 0.15279 0.00084 0.00000 -0.02010 -0.02011 0.13269 D7 -0.00204 0.00000 0.00000 0.00050 0.00050 -0.00154 D8 2.55478 -0.00564 0.00000 0.01355 0.01327 2.56805 D9 -1.80859 -0.00091 0.00000 0.02802 0.02768 -1.78090 D10 -2.55619 0.00564 0.00000 -0.01317 -0.01289 -2.56908 D11 0.00063 0.00000 0.00000 -0.00012 -0.00012 0.00051 D12 1.92045 0.00473 0.00000 0.01435 0.01429 1.93474 D13 1.80679 0.00092 0.00000 -0.02753 -0.02720 1.77959 D14 -1.91958 -0.00472 0.00000 -0.01448 -0.01443 -1.93401 D15 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D16 -0.09698 -0.00019 0.00000 0.01356 0.01346 -0.08352 D17 -2.77771 0.00602 0.00000 0.02774 0.02782 -2.74989 D18 1.89182 0.00059 0.00000 0.01096 0.01104 1.90285 D19 0.99914 -0.00063 0.00000 -0.00376 -0.00366 0.99548 D20 3.12874 -0.00078 0.00000 -0.01003 -0.01002 3.11872 D21 -1.11696 -0.00138 0.00000 -0.00772 -0.00773 -1.12469 D22 -2.95450 -0.00331 0.00000 -0.04668 -0.04663 -3.00113 D23 -0.82490 -0.00347 0.00000 -0.05294 -0.05299 -0.87788 D24 1.21259 -0.00407 0.00000 -0.05063 -0.05070 1.16189 D25 -1.00676 0.00050 0.00000 -0.00644 -0.00620 -1.01296 D26 1.12284 0.00034 0.00000 -0.01270 -0.01256 1.11028 D27 -3.12286 -0.00025 0.00000 -0.01039 -0.01027 -3.13313 D28 0.09597 0.00018 0.00000 -0.01336 -0.01327 0.08270 D29 2.77895 -0.00602 0.00000 -0.02797 -0.02807 2.75088 D30 -1.89204 -0.00059 0.00000 -0.01086 -0.01094 -1.90298 D31 -0.99951 0.00063 0.00000 0.00380 0.00370 -0.99581 D32 -3.12914 0.00079 0.00000 0.01009 0.01007 -3.11907 D33 1.11659 0.00138 0.00000 0.00775 0.00776 1.12435 D34 2.95409 0.00332 0.00000 0.04672 0.04667 3.00077 D35 0.82446 0.00347 0.00000 0.05301 0.05305 0.87751 D36 -1.21299 0.00406 0.00000 0.05067 0.05074 -1.16226 D37 1.00633 -0.00049 0.00000 0.00649 0.00625 1.01258 D38 -1.12330 -0.00034 0.00000 0.01277 0.01263 -1.11068 D39 3.12243 0.00025 0.00000 0.01044 0.01031 3.13274 D40 -0.00036 0.00000 0.00000 0.00004 0.00004 -0.00032 D41 2.95131 -0.00154 0.00000 -0.02820 -0.02833 2.92298 D42 -2.95180 0.00154 0.00000 0.02834 0.02847 -2.92333 D43 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D44 -1.13649 0.00079 0.00000 -0.00652 -0.00631 -1.14280 D45 -2.95098 -0.00061 0.00000 -0.01001 -0.00996 -2.96095 D46 0.61897 0.00355 0.00000 -0.01825 -0.01821 0.60076 D47 1.81348 -0.00074 0.00000 -0.03441 -0.03426 1.77922 D48 -0.00101 -0.00214 0.00000 -0.03791 -0.03791 -0.03892 D49 -2.71424 0.00202 0.00000 -0.04615 -0.04616 -2.76040 D50 1.13593 -0.00077 0.00000 0.00670 0.00649 1.14242 D51 2.94998 0.00062 0.00000 0.01040 0.01035 2.96033 D52 -0.61811 -0.00354 0.00000 0.01818 0.01814 -0.59997 D53 -1.81426 0.00075 0.00000 0.03453 0.03437 -1.77989 D54 -0.00021 0.00214 0.00000 0.03823 0.03823 0.03802 D55 2.71489 -0.00202 0.00000 0.04601 0.04602 2.76091 D56 -1.18868 -0.00059 0.00000 -0.01626 -0.01606 -1.20474 D57 0.98606 -0.00062 0.00000 -0.01084 -0.01076 0.97530 D58 2.99057 -0.00109 0.00000 -0.01412 -0.01401 2.97656 D59 0.58797 0.00300 0.00000 -0.01889 -0.01881 0.56917 D60 2.76271 0.00297 0.00000 -0.01347 -0.01351 2.74921 D61 -1.51596 0.00251 0.00000 -0.01675 -0.01676 -1.53271 D62 -2.96127 -0.00098 0.00000 -0.01427 -0.01415 -2.97542 D63 -0.78653 -0.00101 0.00000 -0.00885 -0.00885 -0.79538 D64 1.21799 -0.00147 0.00000 -0.01213 -0.01210 1.20589 D65 -2.99030 0.00108 0.00000 0.01396 0.01385 -2.97645 D66 -0.98577 0.00062 0.00000 0.01070 0.01061 -0.97515 D67 1.18896 0.00058 0.00000 0.01610 0.01590 1.20486 D68 1.51472 -0.00251 0.00000 0.01684 0.01685 1.53157 D69 -2.76393 -0.00297 0.00000 0.01358 0.01362 -2.75032 D70 -0.58921 -0.00301 0.00000 0.01898 0.01890 -0.57030 D71 -1.21742 0.00147 0.00000 0.01179 0.01176 -1.20567 D72 0.78711 0.00101 0.00000 0.00852 0.00852 0.79563 D73 2.96184 0.00097 0.00000 0.01393 0.01381 2.97564 D74 0.00070 0.00000 0.00000 -0.00007 -0.00007 0.00062 D75 -2.18047 0.00176 0.00000 0.00407 0.00415 -2.17633 D76 2.08895 0.00132 0.00000 0.00153 0.00157 2.09052 D77 -2.08753 -0.00132 0.00000 -0.00164 -0.00168 -2.08921 D78 2.01449 0.00044 0.00000 0.00250 0.00254 2.01702 D79 0.00073 0.00000 0.00000 -0.00004 -0.00004 0.00069 D80 2.18186 -0.00176 0.00000 -0.00421 -0.00428 2.17758 D81 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00063 D82 -2.01307 -0.00044 0.00000 -0.00261 -0.00264 -2.01571 Item Value Threshold Converged? Maximum Force 0.015478 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190866 0.001800 NO RMS Displacement 0.039256 0.001200 NO Predicted change in Energy=-4.002470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586131 1.007083 -0.049581 2 6 0 -2.355421 1.702134 -1.291649 3 6 0 -2.355470 0.314828 -1.292997 4 1 0 -0.689219 1.006186 1.042391 5 1 0 -2.707327 2.389267 -2.043966 6 1 0 -2.708414 -0.371228 -2.045747 7 1 0 0.465696 1.007034 -0.365954 8 8 0 -1.238887 -0.143314 -0.593325 9 8 0 -1.238249 2.158603 -0.591536 10 6 0 -3.684160 1.711342 1.157994 11 6 0 -3.685133 0.302059 1.156996 12 6 0 -4.061196 -0.354334 -0.004165 13 6 0 -4.058997 2.369762 -0.002512 14 1 0 -3.206965 2.254241 1.969886 15 1 0 -3.208643 -0.242609 1.968132 16 1 0 -3.909966 -1.429246 -0.089143 17 1 0 -3.906764 3.444692 -0.085681 18 6 0 -5.125883 1.785320 -0.902284 19 1 0 -6.103910 2.144868 -0.543526 20 1 0 -5.028826 2.179407 -1.925005 21 6 0 -5.126794 0.232881 -0.903586 22 1 0 -5.029561 -0.159635 -1.926899 23 1 0 -6.105508 -0.126085 -0.546096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270730 0.000000 3 C 2.270652 1.387307 0.000000 4 H 1.096828 2.950986 2.951001 0.000000 5 H 3.222960 1.077947 2.234067 3.938435 0.000000 6 H 3.223120 2.234300 1.077903 3.938402 2.760496 7 H 1.098377 3.049389 3.049186 1.821336 3.846344 8 O 1.430091 2.267153 1.395060 2.073416 3.267207 9 O 1.430025 1.395205 2.267099 2.073456 2.078689 10 C 3.398823 2.786823 3.118176 3.079006 3.415601 11 C 3.399515 3.118366 2.787586 3.079680 3.944452 12 C 3.732505 2.965863 2.240171 3.783718 3.677104 13 C 3.730939 2.238252 2.964812 3.782402 2.448454 14 H 3.535876 3.415781 3.890086 2.959212 4.047082 15 H 3.537014 3.890525 3.416666 2.960402 4.824419 16 H 4.121304 3.697049 2.628216 4.193437 4.455190 17 H 4.119447 2.626315 3.695967 4.191832 2.527340 18 C 4.684239 2.798925 3.160726 4.906403 2.741824 19 H 5.655477 3.847970 4.238108 5.755919 3.721267 20 H 4.962771 2.788552 3.320079 5.386472 2.333999 21 C 4.684691 3.160665 2.799749 4.906822 3.435737 22 H 4.962824 3.319751 2.788854 5.386501 3.450127 23 H 5.656334 4.238088 3.849033 5.756867 4.485337 6 7 8 9 10 6 H 0.000000 7 H 3.846594 0.000000 8 O 2.078697 2.068962 0.000000 9 O 3.267439 2.068919 2.301918 0.000000 10 C 3.943746 4.476580 3.533585 3.040292 0.000000 11 C 3.415385 4.477248 3.040740 3.534312 1.409284 12 C 2.449155 4.740988 2.890859 3.824773 2.399956 13 C 3.675855 4.739405 3.823301 2.889318 1.385927 14 H 4.823582 4.527705 4.023885 3.232007 1.087025 15 H 4.046974 4.528833 3.232779 4.024944 2.168033 16 H 2.528127 5.015826 3.007072 4.501459 3.386685 17 H 4.454115 5.013894 4.499895 3.005144 2.144944 18 C 3.435456 5.670902 4.350152 3.917857 2.515707 19 H 4.485175 6.669776 5.376495 4.865917 2.989700 20 H 3.450308 5.830512 4.640263 4.018339 3.395894 21 C 2.741904 5.671358 3.918367 4.350467 2.918416 22 H 2.333799 5.830567 4.018444 4.640201 3.850613 23 H 3.721464 6.670617 4.866880 5.376995 3.484679 11 12 13 14 15 11 C 0.000000 12 C 1.385847 0.000000 13 C 2.399923 2.724098 0.000000 14 H 2.168052 3.381014 2.151664 0.000000 15 H 1.087036 2.151577 3.380980 2.496852 0.000000 16 H 2.144955 1.088819 3.802917 4.278071 2.476357 17 H 3.386667 3.803038 1.088838 2.476338 4.278051 18 C 2.918297 2.553096 1.513079 3.485899 4.003448 19 H 3.483993 3.272553 2.127191 3.836860 4.515645 20 H 3.850803 3.323520 2.161663 4.300576 4.933128 21 C 2.515785 1.513037 2.553113 4.003559 3.485995 22 H 3.395741 2.161607 3.323118 4.932909 4.300453 23 H 2.990325 2.127205 3.273063 4.516378 3.837544 16 17 18 19 20 16 H 0.000000 17 H 4.873941 0.000000 18 C 3.531726 2.215086 0.000000 19 H 4.218311 2.593572 1.102052 0.000000 20 H 4.200550 2.498616 1.100311 1.750852 0.000000 21 C 2.215097 3.531738 1.552440 2.177176 2.200423 22 H 2.498550 4.200230 2.200447 2.894595 2.339043 23 H 2.593731 4.218638 2.177156 2.270955 2.894120 21 22 23 21 C 0.000000 22 H 1.100315 0.000000 23 H 1.102060 1.750830 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 2.431606 -0.000544 0.347967 2 6 0 0.698663 0.694127 -0.944533 3 6 0 0.698756 -0.693179 -0.945611 4 1 0 2.297202 -0.001239 1.436529 5 1 0 0.368457 1.381088 -1.706779 6 1 0 0.367624 -1.379407 -1.708053 7 1 0 3.492084 -0.000570 0.061931 8 8 0 1.794819 -1.151098 -0.214073 9 8 0 1.795236 1.150820 -0.212716 10 6 0 -0.699875 0.703702 1.465940 11 6 0 -0.700715 -0.705581 1.465190 12 6 0 -1.043229 -1.362228 0.293836 13 6 0 -1.041280 1.361869 0.295020 14 1 0 -0.246233 1.246796 2.291095 15 1 0 -0.247676 -1.250055 2.289781 16 1 0 -0.889543 -2.437144 0.213445 17 1 0 -0.886800 2.436795 0.216047 18 6 0 -2.081843 0.777169 -0.634905 19 1 0 -3.069796 1.136709 -0.304451 20 1 0 -1.955486 1.171067 -1.654494 21 6 0 -2.082602 -0.775270 -0.635930 22 1 0 -1.955994 -1.167976 -1.655952 23 1 0 -3.071153 -1.134245 -0.306623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376570 1.0404509 0.9659776 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 653.9172991225 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000100 0.013846 -0.000034 Ang= 1.59 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=164757679. 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) = -500.489121408 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.005969854 0.000008672 -0.006588220 2 6 0.000447437 0.006634750 0.006958401 3 6 0.000421100 -0.006652198 0.006967864 4 1 0.002966403 -0.000000543 -0.000671828 5 1 0.000153741 -0.002436552 -0.004634683 6 1 0.000167039 0.002437789 -0.004646897 7 1 0.000466757 -0.000002506 0.002492278 8 8 0.001790430 0.004433900 -0.000187306 9 8 0.001792616 -0.004435384 -0.000192299 10 6 -0.002934644 -0.004715926 0.004932543 11 6 -0.002914998 0.004719144 0.004935317 12 6 0.004629292 0.000737014 -0.006819063 13 6 0.004610464 -0.000718467 -0.006803031 14 1 0.000908178 0.000056787 -0.000290903 15 1 0.000906866 -0.000057594 -0.000293464 16 1 -0.000910707 -0.000179142 0.001933423 17 1 -0.000907225 0.000167231 0.001927740 18 6 -0.004727939 0.002885186 0.000226296 19 1 0.001481711 -0.000606999 -0.001114386 20 1 0.000435901 0.000033060 0.001382761 21 6 -0.004726565 -0.002878216 0.000216483 22 1 0.000432817 -0.000035348 0.001383686 23 1 0.001481177 0.000605342 -0.001114713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967864 RMS 0.003212775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894404 RMS 0.001175686 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 --- -0.04019 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05194 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25894 0.26145 0.28657 Eigenvalues --- 0.29814 0.29992 0.30415 0.31515 0.31911 Eigenvalues --- 0.32137 0.32741 0.33970 0.35266 0.35279 Eigenvalues --- 0.35974 0.36066 0.37513 0.38794 0.39130 Eigenvalues --- 0.41541 0.41743 0.43865 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.55939 -0.55868 0.17959 -0.17958 0.14580 D29 R5 D46 D52 D49 1 -0.14566 0.12718 0.11965 -0.11955 0.11610 RFO step: Lambda0=5.926975095D-04 Lambda=-2.37184382D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507020 RMS(Int)= 0.00048853 Iteration 2 RMS(Cart)= 0.00053779 RMS(Int)= 0.00009801 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R2 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R3 2.70248 -0.00360 0.00000 -0.01197 -0.01193 2.69055 R4 2.70235 -0.00360 0.00000 -0.01182 -0.01178 2.69057 R5 2.62163 0.00190 0.00000 -0.00998 -0.00991 2.61172 R6 2.03702 0.00163 0.00000 0.00455 0.00455 2.04158 R7 2.63655 -0.00146 0.00000 -0.01154 -0.01156 2.62499 R8 4.22968 0.00085 0.00000 0.11228 0.11232 4.34200 R9 2.03694 0.00164 0.00000 0.00465 0.00465 2.04159 R10 2.63628 -0.00147 0.00000 -0.01124 -0.01126 2.62503 R11 4.23331 0.00084 0.00000 0.10916 0.10920 4.34251 R12 2.66316 -0.00350 0.00000 0.00356 0.00346 2.66662 R13 2.61902 0.00389 0.00000 -0.00460 -0.00465 2.61437 R14 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R15 2.61887 0.00389 0.00000 -0.00441 -0.00446 2.61441 R16 2.05420 0.00021 0.00000 0.00079 0.00079 2.05499 R17 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R18 2.85922 0.00122 0.00000 0.00302 0.00302 2.86224 R19 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R20 2.85930 0.00122 0.00000 0.00293 0.00292 2.86223 R21 2.08258 -0.00188 0.00000 -0.00628 -0.00628 2.07630 R22 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R23 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R24 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R25 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 A1 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A2 1.91237 0.00062 0.00000 0.00450 0.00454 1.91692 A3 1.91251 0.00062 0.00000 0.00436 0.00440 1.91691 A4 1.90450 0.00032 0.00000 0.00998 0.00992 1.91442 A5 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A6 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A7 2.26108 -0.00151 0.00000 -0.03764 -0.03760 2.22348 A8 1.90465 -0.00104 0.00000 0.00240 0.00227 1.90692 A9 1.87425 -0.00033 0.00000 -0.00554 -0.00547 1.86877 A10 1.98566 0.00117 0.00000 0.02815 0.02811 2.01377 A11 1.53415 0.00094 0.00000 0.00976 0.00938 1.54353 A12 1.79552 0.00236 0.00000 0.01195 0.01194 1.80747 A13 2.26161 -0.00151 0.00000 -0.03821 -0.03817 2.22344 A14 1.90486 -0.00104 0.00000 0.00216 0.00202 1.90689 A15 1.87358 -0.00034 0.00000 -0.00490 -0.00482 1.86876 A16 1.98592 0.00117 0.00000 0.02792 0.02784 2.01376 A17 1.53313 0.00095 0.00000 0.01076 0.01042 1.54354 A18 1.79547 0.00236 0.00000 0.01216 0.01216 1.80763 A19 1.86695 0.00056 0.00000 -0.00231 -0.00275 1.86420 A20 1.86697 0.00056 0.00000 -0.00233 -0.00279 1.86419 A21 2.06496 -0.00011 0.00000 0.00325 0.00319 2.06815 A22 2.09470 0.00005 0.00000 -0.00335 -0.00354 2.09117 A23 2.10235 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A24 2.06510 -0.00011 0.00000 0.00312 0.00306 2.06816 A25 2.09466 0.00005 0.00000 -0.00329 -0.00348 2.09118 A26 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A27 1.70515 0.00112 0.00000 0.00270 0.00273 1.70788 A28 1.71554 0.00007 0.00000 0.01335 0.01344 1.72897 A29 1.64920 0.00033 0.00000 -0.00891 -0.00899 1.64021 A30 2.08897 -0.00032 0.00000 -0.00979 -0.00989 2.07908 A31 2.10060 -0.00011 0.00000 0.00303 0.00309 2.10369 A32 2.02036 -0.00020 0.00000 0.00400 0.00403 2.02439 A33 1.70593 0.00112 0.00000 0.00206 0.00209 1.70802 A34 1.71536 0.00007 0.00000 0.01324 0.01333 1.72869 A35 1.64984 0.00032 0.00000 -0.00938 -0.00946 1.64038 A36 2.08881 -0.00032 0.00000 -0.00962 -0.00972 2.07909 A37 2.10034 -0.00010 0.00000 0.00323 0.00329 2.10363 A38 2.02026 -0.00020 0.00000 0.00412 0.00416 2.02442 A39 1.88195 0.00060 0.00000 0.00302 0.00304 1.88499 A40 1.93071 -0.00058 0.00000 -0.00580 -0.00578 1.92493 A41 1.96836 -0.00044 0.00000 0.00029 0.00021 1.96857 A42 1.83798 -0.00013 0.00000 0.00027 0.00026 1.83824 A43 1.90287 0.00005 0.00000 0.00062 0.00066 1.90353 A44 1.93631 0.00054 0.00000 0.00176 0.00176 1.93807 A45 1.96838 -0.00044 0.00000 0.00026 0.00017 1.96855 A46 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92488 A47 1.88200 0.00060 0.00000 0.00302 0.00304 1.88505 A48 1.93634 0.00055 0.00000 0.00174 0.00175 1.93809 A49 1.90284 0.00004 0.00000 0.00066 0.00070 1.90354 A50 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 D1 1.94164 0.00148 0.00000 0.06265 0.06263 2.00427 D2 -2.19262 -0.00124 0.00000 0.02858 0.02854 -2.16408 D3 -0.13238 -0.00015 0.00000 0.05028 0.05027 -0.08211 D4 -1.94124 -0.00147 0.00000 -0.06306 -0.06305 -2.00429 D5 2.19291 0.00124 0.00000 -0.02889 -0.02886 2.16406 D6 0.13269 0.00015 0.00000 -0.05060 -0.05059 0.08209 D7 -0.00154 0.00001 0.00000 0.00170 0.00168 0.00014 D8 2.56805 -0.00234 0.00000 -0.00258 -0.00260 2.56545 D9 -1.78090 -0.00026 0.00000 0.01010 0.01004 -1.77086 D10 -2.56908 0.00234 0.00000 0.00374 0.00374 -2.56534 D11 0.00051 0.00000 0.00000 -0.00053 -0.00054 -0.00002 D12 1.93474 0.00208 0.00000 0.01214 0.01210 1.94685 D13 1.77959 0.00026 0.00000 -0.00848 -0.00844 1.77114 D14 -1.93401 -0.00208 0.00000 -0.01276 -0.01272 -1.94673 D15 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D16 -0.08352 -0.00001 0.00000 0.03234 0.03223 -0.05129 D17 -2.74989 0.00275 0.00000 0.05633 0.05657 -2.69333 D18 1.90285 0.00032 0.00000 0.03276 0.03273 1.93558 D19 0.99548 -0.00027 0.00000 -0.00267 -0.00264 0.99284 D20 3.11872 -0.00030 0.00000 -0.00886 -0.00884 3.10988 D21 -1.12469 -0.00043 0.00000 -0.00439 -0.00441 -1.12910 D22 -3.00113 -0.00161 0.00000 -0.04050 -0.04050 -3.04163 D23 -0.87788 -0.00164 0.00000 -0.04668 -0.04670 -0.92458 D24 1.16189 -0.00176 0.00000 -0.04222 -0.04227 1.11962 D25 -1.01296 -0.00004 0.00000 -0.00856 -0.00838 -1.02135 D26 1.11028 -0.00007 0.00000 -0.01474 -0.01458 1.09570 D27 -3.13313 -0.00019 0.00000 -0.01028 -0.01015 3.13990 D28 0.08270 0.00001 0.00000 -0.03148 -0.03138 0.05133 D29 2.75088 -0.00276 0.00000 -0.05737 -0.05766 2.69322 D30 -1.90298 -0.00032 0.00000 -0.03265 -0.03262 -1.93560 D31 -0.99581 0.00028 0.00000 0.00279 0.00276 -0.99306 D32 -3.11907 0.00031 0.00000 0.00897 0.00895 -3.11012 D33 1.12435 0.00043 0.00000 0.00452 0.00453 1.12889 D34 3.00077 0.00161 0.00000 0.04069 0.04068 3.04145 D35 0.87751 0.00164 0.00000 0.04687 0.04688 0.92439 D36 -1.16226 0.00176 0.00000 0.04242 0.04246 -1.11979 D37 1.01258 0.00004 0.00000 0.00876 0.00858 1.02116 D38 -1.11068 0.00007 0.00000 0.01494 0.01478 -1.09590 D39 3.13274 0.00020 0.00000 0.01049 0.01036 -3.14008 D40 -0.00032 0.00000 0.00000 0.00038 0.00038 0.00006 D41 2.92298 -0.00073 0.00000 -0.03033 -0.03039 2.89259 D42 -2.92333 0.00073 0.00000 0.03083 0.03088 -2.89245 D43 -0.00003 0.00000 0.00000 0.00012 0.00012 0.00008 D44 -1.14280 0.00029 0.00000 -0.00336 -0.00328 -1.14608 D45 -2.96095 -0.00040 0.00000 -0.01761 -0.01754 -2.97849 D46 0.60076 0.00134 0.00000 -0.01241 -0.01240 0.58836 D47 1.77922 -0.00043 0.00000 -0.03363 -0.03357 1.74565 D48 -0.03892 -0.00112 0.00000 -0.04788 -0.04783 -0.08676 D49 -2.76040 0.00062 0.00000 -0.04268 -0.04269 -2.80309 D50 1.14242 -0.00028 0.00000 0.00355 0.00347 1.14589 D51 2.96033 0.00040 0.00000 0.01828 0.01821 2.97854 D52 -0.59997 -0.00134 0.00000 0.01170 0.01169 -0.58828 D53 -1.77989 0.00043 0.00000 0.03408 0.03401 -1.74587 D54 0.03802 0.00112 0.00000 0.04881 0.04876 0.08678 D55 2.76091 -0.00062 0.00000 0.04222 0.04223 2.80314 D56 -1.20474 -0.00033 0.00000 -0.01029 -0.01024 -1.21498 D57 0.97530 -0.00039 0.00000 -0.01231 -0.01228 0.96302 D58 2.97656 -0.00052 0.00000 -0.01332 -0.01328 2.96328 D59 0.56917 0.00117 0.00000 -0.01197 -0.01195 0.55722 D60 2.74921 0.00111 0.00000 -0.01399 -0.01399 2.73522 D61 -1.53271 0.00098 0.00000 -0.01500 -0.01499 -1.54771 D62 -2.97542 -0.00053 0.00000 -0.02148 -0.02148 -2.99690 D63 -0.79538 -0.00059 0.00000 -0.02350 -0.02352 -0.81890 D64 1.20589 -0.00072 0.00000 -0.02451 -0.02452 1.18136 D65 -2.97645 0.00051 0.00000 0.01295 0.01292 -2.96354 D66 -0.97515 0.00039 0.00000 0.01192 0.01189 -0.96326 D67 1.20486 0.00032 0.00000 0.00996 0.00990 1.21476 D68 1.53157 -0.00098 0.00000 0.01563 0.01563 1.54719 D69 -2.75032 -0.00111 0.00000 0.01460 0.01460 -2.73572 D70 -0.57030 -0.00117 0.00000 0.01264 0.01261 -0.55769 D71 -1.20567 0.00072 0.00000 0.02381 0.02382 -1.18185 D72 0.79563 0.00059 0.00000 0.02277 0.02279 0.81842 D73 2.97564 0.00053 0.00000 0.02081 0.02080 2.99645 D74 0.00062 0.00000 0.00000 -0.00032 -0.00032 0.00031 D75 -2.17633 0.00067 0.00000 0.00584 0.00586 -2.17047 D76 2.09052 0.00050 0.00000 0.00409 0.00410 2.09462 D77 -2.08921 -0.00051 0.00000 -0.00472 -0.00473 -2.09394 D78 2.01702 0.00017 0.00000 0.00143 0.00144 2.01847 D79 0.00069 0.00000 0.00000 -0.00031 -0.00031 0.00037 D80 2.17758 -0.00068 0.00000 -0.00641 -0.00643 2.17114 D81 0.00063 0.00000 0.00000 -0.00026 -0.00026 0.00037 D82 -2.01571 -0.00017 0.00000 -0.00200 -0.00202 -2.01772 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217526 0.001800 NO RMS Displacement 0.035045 0.001200 NO Predicted change in Energy=-9.747485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541318 1.006810 -0.086095 2 6 0 -2.326162 1.699329 -1.284187 3 6 0 -2.326649 0.317266 -1.285206 4 1 0 -0.574110 1.006012 1.010623 5 1 0 -2.688305 2.356151 -2.061753 6 1 0 -2.689159 -0.338123 -2.063814 7 1 0 0.502136 1.006716 -0.433547 8 8 0 -1.214886 -0.141763 -0.590307 9 8 0 -1.214122 2.156591 -0.588604 10 6 0 -3.733496 1.712429 1.182038 11 6 0 -3.734233 0.301314 1.180965 12 6 0 -4.094163 -0.357695 0.018988 13 6 0 -4.092805 2.373556 0.021095 14 1 0 -3.240548 2.252246 1.987125 15 1 0 -3.241921 -0.240250 1.985264 16 1 0 -3.952522 -1.435377 -0.044595 17 1 0 -3.950009 3.451175 -0.040905 18 6 0 -5.137964 1.788088 -0.905705 19 1 0 -6.122897 2.147058 -0.576684 20 1 0 -5.009768 2.183308 -1.922363 21 6 0 -5.138584 0.230240 -0.907095 22 1 0 -5.010328 -0.163286 -1.924407 23 1 0 -6.123918 -0.128543 -0.579085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258468 0.000000 3 C 2.258483 1.382063 0.000000 4 H 1.097208 2.969264 2.969275 0.000000 5 H 3.214576 1.080357 2.211531 3.966382 0.000000 6 H 3.214567 2.211514 1.080361 3.966396 2.694274 7 H 1.099781 3.033574 3.033593 1.801092 3.827654 8 O 1.423778 2.259651 1.389103 2.071462 3.252028 9 O 1.423789 1.389086 2.259665 2.071466 2.093611 10 C 3.506574 2.839547 3.164331 3.241933 3.468283 11 C 3.506832 3.164503 2.839638 3.242221 3.978886 12 C 3.807312 3.009226 2.297956 3.903052 3.697415 13 C 3.806907 2.297688 3.008996 3.902635 2.512206 14 H 3.624251 3.441411 3.909925 3.101056 4.087687 15 H 3.624768 3.910229 3.441587 3.101663 4.840056 16 H 4.195511 3.742728 2.693387 4.299713 4.476924 17 H 4.194775 2.692879 3.742322 4.298980 2.621985 18 C 4.734059 2.838549 3.195440 5.011260 2.767666 19 H 5.717942 3.887958 4.273364 5.883075 3.747742 20 H 4.972231 2.800580 3.329747 5.446421 2.332059 21 C 4.734127 3.195331 2.838578 5.011376 3.443342 22 H 4.971978 3.329259 2.800294 5.446255 3.429026 23 H 5.718172 4.273316 3.888008 5.883431 4.491709 6 7 8 9 10 6 H 0.000000 7 H 3.827627 0.000000 8 O 2.093624 2.071652 0.000000 9 O 3.252011 2.071664 2.298354 0.000000 10 C 3.978814 4.587889 3.594806 3.111222 0.000000 11 C 3.468378 4.588143 3.111403 3.595050 1.411116 12 C 2.512466 4.815846 2.950950 3.871103 2.401704 13 C 3.697332 4.815437 3.870795 2.950529 1.383467 14 H 4.839850 4.628032 4.059278 3.278710 1.087458 15 H 4.087806 4.628556 3.279045 4.059755 2.167896 16 H 2.622460 5.095005 3.076668 4.549397 3.385452 17 H 4.476683 5.094227 4.548840 3.075875 2.136751 18 C 3.443637 5.713511 4.383417 3.953845 2.517326 19 H 4.492019 6.723981 5.415483 4.908799 2.998540 20 H 3.429701 5.829411 4.645585 4.023253 3.389382 21 C 2.767800 5.713570 3.954004 4.383340 2.921581 22 H 2.331915 5.829136 4.023141 4.645146 3.846897 23 H 3.747788 6.724179 4.909062 5.415536 3.493544 11 12 13 14 15 11 C 0.000000 12 C 1.383486 0.000000 13 C 2.401678 2.731252 0.000000 14 H 2.167892 3.378464 2.146237 0.000000 15 H 1.087456 2.146242 3.378453 2.492497 0.000000 16 H 2.136760 1.088808 3.812081 4.270054 2.460409 17 H 3.385432 3.812068 1.088806 2.460421 4.270055 18 C 2.921497 2.559094 1.514625 3.490573 4.008346 19 H 3.493110 3.277861 2.128359 3.859031 4.534627 20 H 3.847016 3.326240 2.157323 4.291735 4.926304 21 C 2.517389 1.514632 2.559100 4.008436 3.490621 22 H 3.389337 2.157298 3.326018 4.926155 4.291703 23 H 2.998858 2.128405 3.278130 4.535131 3.859310 16 17 18 19 20 16 H 0.000000 17 H 4.886554 0.000000 18 C 3.540834 2.219229 0.000000 19 H 4.222261 2.590216 1.098729 0.000000 20 H 4.211729 2.504089 1.098284 1.746774 0.000000 21 C 2.219218 3.540822 1.557849 2.179962 2.204958 22 H 2.504168 4.211436 2.204973 2.896870 2.346596 23 H 2.590069 4.222547 2.179967 2.275603 2.896616 21 22 23 21 C 0.000000 22 H 1.098288 0.000000 23 H 1.098726 1.746763 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 2.473633 -0.000078 0.346742 2 6 0 0.743364 0.691071 -0.929644 3 6 0 0.743331 -0.690992 -0.929752 4 1 0 2.392330 -0.000163 1.440934 5 1 0 0.415801 1.347262 -1.722919 6 1 0 0.415832 -1.347012 -1.723201 7 1 0 3.531443 -0.000064 0.045816 8 8 0 1.823381 -1.149202 -0.186015 9 8 0 1.823392 1.149152 -0.185829 10 6 0 -0.771755 0.705343 1.471864 11 6 0 -0.772028 -0.705772 1.471709 12 6 0 -1.079980 -1.365665 0.295384 13 6 0 -1.079520 1.365587 0.295709 14 1 0 -0.315084 1.245851 2.297617 15 1 0 -0.315640 -1.246646 2.297376 16 1 0 -0.935346 -2.443342 0.238858 17 1 0 -0.934438 2.443212 0.239364 18 6 0 -2.082461 0.779169 -0.676049 19 1 0 -3.081096 1.138037 -0.391188 20 1 0 -1.909507 1.173760 -1.686303 21 6 0 -2.082559 -0.778680 -0.676415 22 1 0 -1.909285 -1.172836 -1.686788 23 1 0 -3.081341 -1.137565 -0.392099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282094 1.0116627 0.9431988 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 650.1577077532 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000248 0.008543 -0.000097 Ang= 0.98 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=164757679. 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) = -500.490149247 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.000492093 0.000003180 0.000082083 2 6 -0.000677949 0.001223355 0.000498769 3 6 -0.000657978 -0.001229379 0.000481684 4 1 0.000191606 0.000000166 -0.000208231 5 1 0.000241501 -0.000256088 -0.000528434 6 1 0.000238360 0.000254644 -0.000521390 7 1 0.000063452 0.000000763 -0.000240647 8 8 0.000613897 0.000155319 0.000094338 9 8 0.000634259 -0.000158217 0.000094830 10 6 -0.000390379 -0.000464508 0.000603535 11 6 -0.000394831 0.000455740 0.000585046 12 6 0.000536343 0.000009294 -0.000927963 13 6 0.000537987 0.000004721 -0.000944312 14 1 -0.000032446 -0.000000652 0.000052869 15 1 -0.000030481 0.000000473 0.000052918 16 1 -0.000217915 -0.000045663 0.000259814 17 1 -0.000224823 0.000047416 0.000264320 18 6 -0.000507840 0.000108374 0.000203555 19 1 -0.000049654 0.000022029 -0.000076752 20 1 0.000091854 -0.000019231 0.000022807 21 6 -0.000496492 -0.000109748 0.000202583 22 1 0.000089852 0.000020365 0.000022596 23 1 -0.000050417 -0.000022352 -0.000074016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229379 RMS 0.000400671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851544 RMS 0.000235616 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 --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05193 0.05464 0.07200 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32085 0.32739 0.33968 0.35266 0.35279 Eigenvalues --- 0.35974 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41536 0.41738 0.43850 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56212 0.56206 -0.17473 0.17449 0.15442 D17 R5 D52 D46 D59 1 -0.15423 -0.12448 0.11765 -0.11758 -0.11194 RFO step: Lambda0=7.354699169D-06 Lambda=-1.89474154D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397109 RMS(Int)= 0.00047532 Iteration 2 RMS(Cart)= 0.00056973 RMS(Int)= 0.00011897 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R2 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R3 2.69055 0.00008 0.00000 0.00009 0.00007 2.69062 R4 2.69057 0.00007 0.00000 -0.00013 -0.00014 2.69043 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00092 0.00092 2.04250 R7 2.62499 0.00073 0.00000 0.00094 0.00095 2.62594 R8 4.34200 0.00051 0.00000 0.02004 0.02004 4.36204 R9 2.04159 0.00014 0.00000 0.00085 0.00085 2.04243 R10 2.62503 0.00071 0.00000 0.00056 0.00057 2.62559 R11 4.34251 0.00050 0.00000 0.02265 0.02265 4.36515 R12 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R13 2.61437 0.00052 0.00000 -0.00026 -0.00028 2.61409 R14 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R15 2.61441 0.00050 0.00000 -0.00047 -0.00049 2.61392 R16 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R17 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R18 2.86224 0.00018 0.00000 0.00058 0.00061 2.86285 R19 2.05755 0.00000 0.00000 0.00015 0.00015 2.05769 R20 2.86223 0.00019 0.00000 0.00070 0.00072 2.86295 R21 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R22 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R23 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R24 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R25 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91692 0.00009 0.00000 -0.00190 -0.00173 1.91519 A3 1.91691 0.00009 0.00000 -0.00171 -0.00154 1.91537 A4 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A5 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22348 -0.00006 0.00000 -0.00629 -0.00623 2.21725 A8 1.90692 -0.00029 0.00000 0.00016 -0.00005 1.90687 A9 1.86877 -0.00012 0.00000 -0.00078 -0.00077 1.86800 A10 2.01377 0.00005 0.00000 0.00345 0.00355 2.01732 A11 1.54353 0.00000 0.00000 0.00414 0.00410 1.54763 A12 1.80747 0.00079 0.00000 0.00160 0.00172 1.80919 A13 2.22344 -0.00006 0.00000 -0.00573 -0.00566 2.21778 A14 1.90689 -0.00029 0.00000 0.00042 0.00021 1.90710 A15 1.86876 -0.00012 0.00000 -0.00153 -0.00152 1.86724 A16 2.01376 0.00004 0.00000 0.00372 0.00383 2.01759 A17 1.54354 -0.00001 0.00000 0.00314 0.00310 1.54664 A18 1.80763 0.00078 0.00000 0.00144 0.00156 1.80919 A19 1.86420 0.00037 0.00000 0.00222 0.00140 1.86560 A20 1.86419 0.00037 0.00000 0.00225 0.00144 1.86563 A21 2.06815 -0.00001 0.00000 0.00057 0.00059 2.06874 A22 2.09117 -0.00003 0.00000 -0.00043 -0.00045 2.09072 A23 2.09644 0.00003 0.00000 0.00038 0.00037 2.09681 A24 2.06816 0.00000 0.00000 0.00074 0.00076 2.06893 A25 2.09118 -0.00003 0.00000 -0.00049 -0.00050 2.09067 A26 2.09642 0.00003 0.00000 0.00031 0.00031 2.09673 A27 1.70788 0.00034 0.00000 -0.00055 -0.00052 1.70736 A28 1.72897 -0.00002 0.00000 0.00565 0.00566 1.73463 A29 1.64021 -0.00002 0.00000 -0.00125 -0.00130 1.63891 A30 2.07908 -0.00001 0.00000 -0.00171 -0.00174 2.07733 A31 2.10369 -0.00012 0.00000 0.00038 0.00037 2.10406 A32 2.02439 0.00000 0.00000 -0.00019 -0.00015 2.02424 A33 1.70802 0.00034 0.00000 0.00002 0.00005 1.70807 A34 1.72869 -0.00001 0.00000 0.00579 0.00580 1.73449 A35 1.64038 -0.00002 0.00000 -0.00076 -0.00081 1.63957 A36 2.07909 -0.00001 0.00000 -0.00182 -0.00185 2.07724 A37 2.10363 -0.00013 0.00000 0.00008 0.00008 2.10371 A38 2.02442 0.00000 0.00000 -0.00029 -0.00026 2.02416 A39 1.88499 0.00007 0.00000 0.00080 0.00080 1.88579 A40 1.92493 -0.00007 0.00000 -0.00138 -0.00137 1.92356 A41 1.96857 0.00000 0.00000 0.00042 0.00041 1.96897 A42 1.83824 0.00000 0.00000 0.00001 0.00001 1.83824 A43 1.90353 -0.00002 0.00000 0.00131 0.00130 1.90483 A44 1.93807 0.00002 0.00000 -0.00108 -0.00107 1.93700 A45 1.96855 0.00001 0.00000 0.00045 0.00043 1.96898 A46 1.92488 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A47 1.88505 0.00006 0.00000 0.00085 0.00085 1.88589 A48 1.93809 0.00002 0.00000 -0.00105 -0.00104 1.93705 A49 1.90354 -0.00002 0.00000 0.00125 0.00125 1.90478 A50 1.83822 0.00000 0.00000 -0.00007 -0.00008 1.83815 D1 2.00427 0.00017 0.00000 0.06518 0.06508 2.06936 D2 -2.16408 0.00022 0.00000 0.06484 0.06493 -2.09914 D3 -0.08211 0.00009 0.00000 0.06740 0.06740 -0.01471 D4 -2.00429 -0.00016 0.00000 -0.06461 -0.06451 -2.06880 D5 2.16406 -0.00022 0.00000 -0.06439 -0.06448 2.09957 D6 0.08209 -0.00009 0.00000 -0.06695 -0.06694 0.01515 D7 0.00014 0.00000 0.00000 -0.00138 -0.00138 -0.00124 D8 2.56545 -0.00058 0.00000 -0.00273 -0.00276 2.56269 D9 -1.77086 0.00013 0.00000 -0.00162 -0.00161 -1.77248 D10 -2.56534 0.00058 0.00000 0.00212 0.00215 -2.56318 D11 -0.00002 0.00000 0.00000 0.00077 0.00077 0.00074 D12 1.94685 0.00071 0.00000 0.00187 0.00192 1.94877 D13 1.77114 -0.00014 0.00000 0.00057 0.00056 1.77170 D14 -1.94673 -0.00071 0.00000 -0.00078 -0.00082 -1.94755 D15 0.00014 0.00000 0.00000 0.00033 0.00033 0.00047 D16 -0.05129 0.00006 0.00000 0.04137 0.04137 -0.00992 D17 -2.69333 0.00058 0.00000 0.04782 0.04788 -2.64545 D18 1.93558 0.00018 0.00000 0.04133 0.04131 1.97690 D19 0.99284 -0.00011 0.00000 -0.00047 -0.00051 0.99233 D20 3.10988 -0.00003 0.00000 -0.00087 -0.00092 3.10896 D21 -1.12910 -0.00003 0.00000 -0.00041 -0.00043 -1.12953 D22 -3.04163 -0.00020 0.00000 -0.00582 -0.00580 -3.04742 D23 -0.92458 -0.00012 0.00000 -0.00621 -0.00621 -0.93079 D24 1.11962 -0.00012 0.00000 -0.00575 -0.00572 1.11390 D25 -1.02135 -0.00009 0.00000 -0.00106 -0.00092 -1.02227 D26 1.09570 -0.00001 0.00000 -0.00146 -0.00133 1.09436 D27 3.13990 -0.00001 0.00000 -0.00100 -0.00084 3.13905 D28 0.05133 -0.00006 0.00000 -0.04258 -0.04258 0.00874 D29 2.69322 -0.00058 0.00000 -0.04707 -0.04711 2.64610 D30 -1.93560 -0.00019 0.00000 -0.04172 -0.04170 -1.97730 D31 -0.99306 0.00011 0.00000 -0.00011 -0.00007 -0.99313 D32 -3.11012 0.00003 0.00000 0.00037 0.00043 -3.10969 D33 1.12889 0.00003 0.00000 -0.00007 -0.00004 1.12885 D34 3.04145 0.00020 0.00000 0.00516 0.00514 3.04659 D35 0.92439 0.00012 0.00000 0.00564 0.00564 0.93003 D36 -1.11979 0.00012 0.00000 0.00520 0.00517 -1.11462 D37 1.02116 0.00009 0.00000 0.00039 0.00025 1.02141 D38 -1.09590 0.00001 0.00000 0.00087 0.00075 -1.09515 D39 -3.14008 0.00001 0.00000 0.00043 0.00028 -3.13980 D40 0.00006 0.00000 0.00000 -0.00027 -0.00027 -0.00021 D41 2.89259 -0.00002 0.00000 0.00231 0.00229 2.89489 D42 -2.89245 0.00002 0.00000 -0.00264 -0.00262 -2.89507 D43 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D44 -1.14608 0.00008 0.00000 -0.00134 -0.00130 -1.14738 D45 -2.97849 -0.00011 0.00000 -0.00766 -0.00764 -2.98613 D46 0.58836 0.00023 0.00000 -0.00221 -0.00221 0.58615 D47 1.74565 0.00005 0.00000 0.00091 0.00094 1.74659 D48 -0.08676 -0.00014 0.00000 -0.00541 -0.00540 -0.09216 D49 -2.80309 0.00020 0.00000 0.00004 0.00003 -2.80307 D50 1.14589 -0.00008 0.00000 0.00128 0.00124 1.14713 D51 2.97854 0.00011 0.00000 0.00711 0.00709 2.98563 D52 -0.58828 -0.00023 0.00000 0.00302 0.00301 -0.58527 D53 -1.74587 -0.00005 0.00000 -0.00120 -0.00122 -1.74709 D54 0.08678 0.00014 0.00000 0.00463 0.00463 0.09141 D55 2.80314 -0.00020 0.00000 0.00054 0.00056 2.80370 D56 -1.21498 -0.00014 0.00000 -0.00189 -0.00191 -1.21689 D57 0.96302 -0.00017 0.00000 -0.00398 -0.00399 0.95903 D58 2.96328 -0.00016 0.00000 -0.00431 -0.00432 2.95896 D59 0.55722 0.00022 0.00000 -0.00325 -0.00325 0.55397 D60 2.73522 0.00020 0.00000 -0.00533 -0.00533 2.72989 D61 -1.54771 0.00020 0.00000 -0.00566 -0.00566 -1.55337 D62 -2.99690 -0.00011 0.00000 -0.00757 -0.00758 -3.00448 D63 -0.81890 -0.00014 0.00000 -0.00966 -0.00967 -0.82856 D64 1.18136 -0.00013 0.00000 -0.00999 -0.00999 1.17137 D65 -2.96354 0.00016 0.00000 0.00387 0.00387 -2.95966 D66 -0.96326 0.00016 0.00000 0.00359 0.00360 -0.95966 D67 1.21476 0.00014 0.00000 0.00143 0.00144 1.21620 D68 1.54719 -0.00020 0.00000 0.00430 0.00430 1.55149 D69 -2.73572 -0.00020 0.00000 0.00402 0.00402 -2.73169 D70 -0.55769 -0.00022 0.00000 0.00186 0.00186 -0.55583 D71 -1.18185 0.00014 0.00000 0.00995 0.00995 -1.17190 D72 0.81842 0.00014 0.00000 0.00967 0.00967 0.82810 D73 2.99645 0.00012 0.00000 0.00750 0.00751 3.00396 D74 0.00031 0.00000 0.00000 0.00079 0.00079 0.00110 D75 -2.17047 0.00007 0.00000 0.00305 0.00305 -2.16742 D76 2.09462 0.00007 0.00000 0.00300 0.00300 2.09762 D77 -2.09394 -0.00007 0.00000 -0.00138 -0.00137 -2.09532 D78 2.01847 0.00000 0.00000 0.00089 0.00089 2.01935 D79 0.00037 0.00000 0.00000 0.00083 0.00083 0.00121 D80 2.17114 -0.00007 0.00000 -0.00154 -0.00154 2.16960 D81 0.00037 0.00000 0.00000 0.00072 0.00072 0.00108 D82 -2.01772 0.00000 0.00000 0.00066 0.00066 -2.01706 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178995 0.001800 NO RMS Displacement 0.023929 0.001200 NO Predicted change in Energy=-9.482163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510265 1.007196 -0.105296 2 6 0 -2.319428 1.699401 -1.269528 3 6 0 -2.319402 0.317090 -1.270635 4 1 0 -0.479390 1.006531 0.991325 5 1 0 -2.675489 2.351077 -2.054869 6 1 0 -2.676258 -0.333779 -2.056238 7 1 0 0.512201 1.007094 -0.513307 8 8 0 -1.212703 -0.141955 -0.567118 9 8 0 -1.211992 2.157127 -0.565951 10 6 0 -3.756427 1.712465 1.190257 11 6 0 -3.757491 0.300976 1.189190 12 6 0 -4.108263 -0.358762 0.025136 13 6 0 -4.106014 2.374308 0.026935 14 1 0 -3.271664 2.251752 2.000652 15 1 0 -3.273550 -0.240226 1.998809 16 1 0 -3.971682 -1.437509 -0.032367 17 1 0 -3.968260 3.453001 -0.028837 18 6 0 -5.142044 1.788322 -0.910354 19 1 0 -6.130469 2.148656 -0.593318 20 1 0 -5.001329 2.182616 -1.925746 21 6 0 -5.142715 0.230098 -0.912007 22 1 0 -5.001237 -0.162213 -1.928069 23 1 0 -6.131859 -0.130011 -0.596918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260012 0.000000 3 C 2.259920 1.382312 0.000000 4 H 1.097056 2.996209 2.996237 0.000000 5 H 3.208589 1.080842 2.208828 3.988728 0.000000 6 H 3.208724 2.209086 1.080809 3.988772 2.684856 7 H 1.100869 3.011526 3.011250 1.801991 3.787357 8 O 1.423814 2.260268 1.389403 2.070148 3.250900 9 O 1.423715 1.389586 2.260237 2.070190 2.096740 10 C 3.565590 2.848804 3.173028 3.358109 3.479526 11 C 3.566358 3.173155 2.849403 3.359004 3.987175 12 C 3.850771 3.018629 2.309940 3.995781 3.704388 13 C 3.849141 2.308291 3.017916 3.994155 2.526035 14 H 3.689073 3.450496 3.918041 3.219645 4.100310 15 H 3.690401 3.918486 3.451125 3.221298 4.848178 16 H 4.238314 3.755092 2.709604 4.383763 4.485980 17 H 4.236217 2.707965 3.754296 4.381571 2.643918 18 C 4.765674 2.846766 3.203379 5.095874 2.776780 19 H 5.755674 3.896552 4.282245 5.979150 3.756860 20 H 4.986512 2.802982 3.331980 5.508213 2.335505 21 C 4.765947 3.202753 2.847329 5.096285 3.448463 22 H 4.985865 3.330373 2.802533 5.507807 3.426633 23 H 5.756496 4.281796 3.897258 5.980355 4.497545 6 7 8 9 10 6 H 0.000000 7 H 3.787459 0.000000 8 O 2.096728 2.073283 0.000000 9 O 3.251098 2.073207 2.299082 0.000000 10 C 3.986679 4.649825 3.605243 3.123483 0.000000 11 C 3.479193 4.650524 3.123580 3.606297 1.411490 12 C 2.526535 4.848110 2.963450 3.881684 2.402348 13 C 3.703721 4.846551 3.880171 2.962102 1.383317 14 H 4.847457 4.710287 4.069717 3.292211 1.087459 15 H 4.099868 4.711523 3.292526 4.071280 2.167932 16 H 2.644314 5.129580 3.094573 4.563114 3.385776 17 H 4.485458 5.127544 4.561420 3.092701 2.135540 18 C 3.449126 5.721753 4.391298 3.962316 2.517589 19 H 4.498243 6.740522 5.425127 4.918561 3.001246 20 H 3.428589 5.811699 4.647922 4.026011 3.388258 21 C 2.776803 5.721955 3.962621 4.391331 2.922109 22 H 2.334822 5.810924 4.025617 4.646836 3.845508 23 H 3.756636 6.741182 4.919260 5.425592 3.497340 11 12 13 14 15 11 C 0.000000 12 C 1.383227 0.000000 13 C 2.402293 2.733071 0.000000 14 H 2.167954 3.378956 2.146328 0.000000 15 H 1.087465 2.146202 3.378916 2.491979 0.000000 16 H 2.135511 1.088878 3.814644 4.270110 2.458974 17 H 3.385746 3.814715 1.088883 2.459080 4.270117 18 C 2.921861 2.560042 1.515007 3.490995 4.008679 19 H 3.496038 3.280083 2.129330 3.861616 4.537385 20 H 3.845845 3.325974 2.156686 4.291051 4.925191 21 C 2.517717 1.514953 2.560078 4.008928 3.491107 22 H 3.388031 2.156628 3.325268 4.924785 4.290846 23 H 3.002258 2.129370 3.280983 4.538820 3.862625 16 17 18 19 20 16 H 0.000000 17 H 4.890513 0.000000 18 C 3.542117 2.219459 0.000000 19 H 4.223222 2.587489 1.098788 0.000000 20 H 4.213117 2.505868 1.098312 1.746847 0.000000 21 C 2.219459 3.542096 1.558226 2.181304 2.204537 22 H 2.506003 4.212351 2.204577 2.897731 2.344830 23 H 2.587399 4.223962 2.181279 2.278671 2.896916 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098801 1.746798 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 2.507141 -0.000313 0.327059 2 6 0 0.753047 0.691413 -0.918865 3 6 0 0.753280 -0.690898 -0.919657 4 1 0 2.487823 -0.000732 1.423944 5 1 0 0.433209 1.342871 -1.719818 6 1 0 0.432805 -1.341984 -1.720613 7 1 0 3.547200 -0.000379 -0.033757 8 8 0 1.826692 -1.149651 -0.166150 9 8 0 1.827091 1.149430 -0.165472 10 6 0 -0.794963 0.704844 1.472613 11 6 0 -0.795818 -0.706646 1.471817 12 6 0 -1.092903 -1.366684 0.293086 13 6 0 -1.091047 1.366387 0.294367 14 1 0 -0.347836 1.244369 2.304211 15 1 0 -0.349356 -1.247609 2.302847 16 1 0 -0.953713 -2.445427 0.242135 17 1 0 -0.951007 2.445085 0.244711 18 6 0 -2.083054 0.780067 -0.689197 19 1 0 -3.084986 1.140349 -0.417786 20 1 0 -1.896084 1.174153 -1.697179 21 6 0 -2.083473 -0.778158 -0.690526 22 1 0 -1.895623 -1.170676 -1.698965 23 1 0 -3.085953 -1.138319 -0.420931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294204 1.0021299 0.9342793 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 648.8479468720 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000216 0.002195 0.000081 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=164757679. 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) = -500.490276932 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000012517 -0.000008979 0.000306450 2 6 0.000123940 -0.000197800 -0.000106925 3 6 0.000060835 0.000198492 -0.000068682 4 1 0.000162730 0.000000374 -0.000376746 5 1 -0.000053632 0.000073763 0.000110656 6 1 -0.000042855 -0.000071230 0.000098965 7 1 -0.000007723 -0.000000843 -0.000181082 8 8 -0.000035676 0.000161743 0.000187619 9 8 -0.000074061 -0.000156000 0.000188748 10 6 -0.000115131 0.000071939 -0.000112421 11 6 -0.000112842 -0.000061367 -0.000085328 12 6 -0.000041349 -0.000027732 0.000073617 13 6 -0.000065475 0.000018616 0.000107379 14 1 0.000006883 0.000015931 -0.000026891 15 1 0.000004040 -0.000016019 -0.000026361 16 1 -0.000001841 0.000011534 -0.000031703 17 1 0.000007072 -0.000014019 -0.000037471 18 6 0.000079674 -0.000078893 -0.000037287 19 1 0.000040787 -0.000015371 0.000017332 20 1 -0.000025230 -0.000015345 0.000009420 21 6 0.000058654 0.000080726 -0.000034881 22 1 -0.000024370 0.000015021 0.000009946 23 1 0.000043054 0.000015460 0.000015646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376746 RMS 0.000099982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371619 RMS 0.000069814 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 --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05474 0.07198 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32073 0.32721 0.33949 0.35266 0.35278 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41534 0.41723 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56198 0.56172 -0.17450 0.17426 0.15278 D17 R5 D52 D46 D59 1 -0.15269 -0.12458 0.11761 -0.11757 -0.11188 RFO step: Lambda0=2.232585347D-07 Lambda=-1.57779299D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03976746 RMS(Int)= 0.00178035 Iteration 2 RMS(Cart)= 0.00214786 RMS(Int)= 0.00050473 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00050473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R2 2.08034 0.00006 0.00000 0.00404 0.00404 2.08438 R3 2.69062 -0.00012 0.00000 -0.00358 -0.00364 2.68698 R4 2.69043 -0.00011 0.00000 -0.00187 -0.00199 2.68844 R5 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R6 2.04250 -0.00002 0.00000 0.00030 0.00030 2.04279 R7 2.62594 0.00004 0.00000 -0.00147 -0.00148 2.62445 R8 4.36204 0.00003 0.00000 0.00926 0.00921 4.37125 R9 2.04243 -0.00002 0.00000 0.00082 0.00082 2.04325 R10 2.62559 0.00006 0.00000 0.00154 0.00162 2.62721 R11 4.36515 0.00002 0.00000 -0.01526 -0.01530 4.34986 R12 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R13 2.61409 -0.00016 0.00000 -0.00071 -0.00078 2.61331 R14 2.05500 -0.00001 0.00000 -0.00029 -0.00029 2.05471 R15 2.61392 -0.00014 0.00000 0.00069 0.00062 2.61454 R16 2.05501 -0.00001 0.00000 -0.00039 -0.00039 2.05462 R17 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05781 R18 2.86285 -0.00005 0.00000 0.00032 0.00044 2.86329 R19 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R20 2.86295 -0.00006 0.00000 -0.00060 -0.00049 2.86246 R21 2.07641 -0.00004 0.00000 -0.00007 -0.00007 2.07634 R22 2.07551 -0.00002 0.00000 0.00015 0.00015 2.07566 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07552 -0.00002 0.00000 0.00002 0.00002 2.07554 R25 2.07643 -0.00004 0.00000 -0.00028 -0.00028 2.07615 A1 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A2 1.91519 0.00006 0.00000 -0.00118 -0.00046 1.91472 A3 1.91537 0.00006 0.00000 -0.00283 -0.00211 1.91326 A4 1.91551 -0.00001 0.00000 0.00212 0.00276 1.91827 A5 1.91552 -0.00001 0.00000 0.00205 0.00269 1.91821 A6 1.87945 -0.00010 0.00000 0.00053 -0.00220 1.87724 A7 2.21725 0.00009 0.00000 0.00305 0.00327 2.22052 A8 1.90687 -0.00005 0.00000 0.00029 -0.00066 1.90622 A9 1.86800 0.00000 0.00000 -0.00300 -0.00297 1.86503 A10 2.01732 -0.00004 0.00000 0.00527 0.00572 2.02303 A11 1.54763 -0.00014 0.00000 -0.00511 -0.00521 1.54242 A12 1.80919 0.00017 0.00000 -0.00715 -0.00661 1.80258 A13 2.21778 0.00008 0.00000 -0.00136 -0.00113 2.21665 A14 1.90710 -0.00006 0.00000 -0.00174 -0.00260 1.90450 A15 1.86724 0.00000 0.00000 0.00320 0.00320 1.87044 A16 2.01759 -0.00004 0.00000 0.00290 0.00337 2.02096 A17 1.54664 -0.00014 0.00000 0.00317 0.00306 1.54971 A18 1.80919 0.00018 0.00000 -0.00658 -0.00603 1.80316 A19 1.86560 0.00010 0.00000 0.00185 -0.00152 1.86407 A20 1.86563 0.00011 0.00000 0.00155 -0.00204 1.86359 A21 2.06874 0.00001 0.00000 0.00062 0.00070 2.06944 A22 2.09072 0.00002 0.00000 0.00028 0.00022 2.09094 A23 2.09681 -0.00003 0.00000 0.00006 0.00002 2.09683 A24 2.06893 0.00000 0.00000 -0.00094 -0.00085 2.06807 A25 2.09067 0.00002 0.00000 0.00067 0.00062 2.09129 A26 2.09673 -0.00003 0.00000 0.00074 0.00070 2.09743 A27 1.70736 0.00006 0.00000 -0.00015 -0.00002 1.70734 A28 1.73463 0.00000 0.00000 0.00153 0.00156 1.73619 A29 1.63891 -0.00007 0.00000 0.00482 0.00465 1.64357 A30 2.07733 0.00002 0.00000 -0.00047 -0.00058 2.07675 A31 2.10406 -0.00002 0.00000 -0.00080 -0.00085 2.10321 A32 2.02424 0.00000 0.00000 -0.00128 -0.00114 2.02310 A33 1.70807 0.00006 0.00000 -0.00584 -0.00572 1.70235 A34 1.73449 0.00000 0.00000 0.00188 0.00191 1.73640 A35 1.63957 -0.00007 0.00000 -0.00043 -0.00060 1.63896 A36 2.07724 0.00002 0.00000 0.00030 0.00019 2.07743 A37 2.10371 -0.00002 0.00000 0.00218 0.00214 2.10584 A38 2.02416 0.00000 0.00000 -0.00055 -0.00040 2.02376 A39 1.88579 -0.00003 0.00000 0.00052 0.00054 1.88633 A40 1.92356 0.00002 0.00000 -0.00031 -0.00029 1.92327 A41 1.96897 0.00002 0.00000 0.00003 -0.00003 1.96894 A42 1.83824 0.00001 0.00000 -0.00050 -0.00051 1.83773 A43 1.90483 0.00000 0.00000 0.00010 0.00009 1.90492 A44 1.93700 -0.00001 0.00000 0.00014 0.00019 1.93719 A45 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A46 1.92354 0.00002 0.00000 -0.00011 -0.00010 1.92344 A47 1.88589 -0.00002 0.00000 -0.00045 -0.00043 1.88546 A48 1.93705 -0.00001 0.00000 -0.00025 -0.00021 1.93683 A49 1.90478 0.00000 0.00000 0.00052 0.00051 1.90529 A50 1.83815 0.00000 0.00000 0.00033 0.00032 1.83846 D1 2.06936 0.00016 0.00000 0.13295 0.13252 2.20187 D2 -2.09914 0.00019 0.00000 0.13272 0.13311 -1.96604 D3 -0.01471 0.00010 0.00000 0.13671 0.13662 0.12191 D4 -2.06880 -0.00016 0.00000 -0.13780 -0.13738 -2.20618 D5 2.09957 -0.00019 0.00000 -0.13648 -0.13687 1.96271 D6 0.01515 -0.00011 0.00000 -0.14052 -0.14042 -0.12527 D7 -0.00124 0.00001 0.00000 0.01055 0.01055 0.00931 D8 2.56269 -0.00003 0.00000 0.01112 0.01091 2.57360 D9 -1.77248 0.00015 0.00000 0.00428 0.00431 -1.76817 D10 -2.56318 0.00003 0.00000 -0.00698 -0.00679 -2.56998 D11 0.00074 -0.00001 0.00000 -0.00641 -0.00643 -0.00568 D12 1.94877 0.00017 0.00000 -0.01325 -0.01303 1.93573 D13 1.77170 -0.00014 0.00000 0.00265 0.00262 1.77433 D14 -1.94755 -0.00018 0.00000 0.00322 0.00299 -1.94456 D15 0.00047 0.00000 0.00000 -0.00362 -0.00361 -0.00315 D16 -0.00992 0.00007 0.00000 0.09170 0.09158 0.08166 D17 -2.64545 0.00005 0.00000 0.07698 0.07703 -2.56842 D18 1.97690 0.00013 0.00000 0.08491 0.08472 2.06162 D19 0.99233 -0.00003 0.00000 0.00460 0.00443 0.99676 D20 3.10896 0.00000 0.00000 0.00378 0.00354 3.11250 D21 -1.12953 -0.00001 0.00000 0.00342 0.00330 -1.12623 D22 -3.04742 0.00001 0.00000 0.00531 0.00537 -3.04205 D23 -0.93079 0.00004 0.00000 0.00449 0.00448 -0.92631 D24 1.11390 0.00003 0.00000 0.00413 0.00424 1.11814 D25 -1.02227 -0.00005 0.00000 0.00876 0.00936 -1.01291 D26 1.09436 -0.00002 0.00000 0.00794 0.00847 1.10283 D27 3.13905 -0.00003 0.00000 0.00758 0.00823 -3.13590 D28 0.00874 -0.00006 0.00000 -0.08157 -0.08148 -0.07273 D29 2.64610 -0.00005 0.00000 -0.08242 -0.08253 2.56357 D30 -1.97730 -0.00013 0.00000 -0.08126 -0.08111 -2.05841 D31 -0.99313 0.00003 0.00000 0.00159 0.00175 -0.99138 D32 -3.10969 0.00000 0.00000 0.00172 0.00196 -3.10773 D33 1.12885 0.00001 0.00000 0.00172 0.00183 1.13068 D34 3.04659 -0.00001 0.00000 0.00118 0.00111 3.04771 D35 0.93003 -0.00004 0.00000 0.00132 0.00132 0.93135 D36 -1.11462 -0.00003 0.00000 0.00132 0.00120 -1.11342 D37 1.02141 0.00005 0.00000 -0.00203 -0.00260 1.01881 D38 -1.09515 0.00001 0.00000 -0.00189 -0.00239 -1.09754 D39 -3.13980 0.00002 0.00000 -0.00189 -0.00251 3.14087 D40 -0.00021 0.00000 0.00000 0.00205 0.00205 0.00184 D41 2.89489 -0.00002 0.00000 0.00428 0.00423 2.89912 D42 -2.89507 0.00002 0.00000 -0.00226 -0.00221 -2.89728 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 -1.14738 0.00004 0.00000 -0.00118 -0.00103 -1.14841 D45 -2.98613 0.00000 0.00000 0.00009 0.00016 -2.98597 D46 0.58615 0.00000 0.00000 -0.00480 -0.00480 0.58135 D47 1.74659 0.00003 0.00000 0.00317 0.00327 1.74986 D48 -0.09216 -0.00001 0.00000 0.00445 0.00446 -0.08770 D49 -2.80307 -0.00002 0.00000 -0.00045 -0.00050 -2.80356 D50 1.14713 -0.00004 0.00000 0.00265 0.00251 1.14964 D51 2.98563 0.00000 0.00000 0.00423 0.00417 2.98980 D52 -0.58527 0.00000 0.00000 -0.00278 -0.00279 -0.58806 D53 -1.74709 -0.00003 0.00000 0.00043 0.00034 -1.74675 D54 0.09141 0.00001 0.00000 0.00200 0.00199 0.09340 D55 2.80370 0.00002 0.00000 -0.00500 -0.00496 2.79874 D56 -1.21689 -0.00002 0.00000 0.00408 0.00402 -1.21287 D57 0.95903 -0.00002 0.00000 0.00366 0.00362 0.96266 D58 2.95896 -0.00001 0.00000 0.00374 0.00371 2.96267 D59 0.55397 0.00000 0.00000 0.00673 0.00670 0.56067 D60 2.72989 0.00001 0.00000 0.00631 0.00631 2.73619 D61 -1.55337 0.00001 0.00000 0.00639 0.00639 -1.54698 D62 -3.00448 0.00001 0.00000 0.00011 0.00008 -3.00440 D63 -0.82856 0.00002 0.00000 -0.00031 -0.00032 -0.82888 D64 1.17137 0.00002 0.00000 -0.00023 -0.00023 1.17114 D65 -2.95966 0.00002 0.00000 0.00229 0.00231 -2.95735 D66 -0.95966 0.00002 0.00000 0.00182 0.00185 -0.95781 D67 1.21620 0.00003 0.00000 0.00178 0.00184 1.21805 D68 1.55149 -0.00001 0.00000 0.00901 0.00901 1.56050 D69 -2.73169 -0.00001 0.00000 0.00854 0.00855 -2.72315 D70 -0.55583 0.00000 0.00000 0.00851 0.00854 -0.54729 D71 -1.17190 -0.00002 0.00000 0.00408 0.00408 -1.16782 D72 0.82810 -0.00002 0.00000 0.00361 0.00362 0.83172 D73 3.00396 -0.00001 0.00000 0.00358 0.00362 3.00758 D74 0.00110 0.00000 0.00000 -0.00893 -0.00893 -0.00783 D75 -2.16742 -0.00003 0.00000 -0.00858 -0.00860 -2.17601 D76 2.09762 -0.00003 0.00000 -0.00914 -0.00916 2.08846 D77 -2.09532 0.00002 0.00000 -0.00968 -0.00965 -2.10497 D78 2.01935 0.00000 0.00000 -0.00933 -0.00932 2.01003 D79 0.00121 0.00000 0.00000 -0.00989 -0.00989 -0.00868 D80 2.16960 0.00003 0.00000 -0.00921 -0.00919 2.16041 D81 0.00108 0.00000 0.00000 -0.00886 -0.00886 -0.00778 D82 -2.01706 0.00000 0.00000 -0.00942 -0.00943 -2.02649 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302455 0.001800 NO RMS Displacement 0.039652 0.001200 NO Predicted change in Energy=-9.111865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473483 1.003394 -0.131190 2 6 0 -2.313123 1.699952 -1.237447 3 6 0 -2.317658 0.317661 -1.238581 4 1 0 -0.319338 1.000849 0.953625 5 1 0 -2.658546 2.355699 -2.024363 6 1 0 -2.661094 -0.331343 -2.032263 7 1 0 0.498706 1.004193 -0.652217 8 8 0 -1.225572 -0.141887 -0.511267 9 8 0 -1.223990 2.152926 -0.504389 10 6 0 -3.787610 1.713777 1.197323 11 6 0 -3.784958 0.302482 1.195859 12 6 0 -4.118675 -0.356933 0.026233 13 6 0 -4.125547 2.375704 0.031102 14 1 0 -3.317046 2.254212 2.015083 15 1 0 -3.312480 -0.238181 2.012300 16 1 0 -3.982228 -1.435899 -0.028670 17 1 0 -3.989722 3.454786 -0.022337 18 6 0 -5.144392 1.787752 -0.923218 19 1 0 -6.138525 2.148712 -0.625458 20 1 0 -4.985260 2.180137 -1.936714 21 6 0 -5.144891 0.229841 -0.921591 22 1 0 -4.993884 -0.164379 -1.935550 23 1 0 -6.136414 -0.130200 -0.614522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256828 0.000000 3 C 2.257770 1.382299 0.000000 4 H 1.095715 3.043801 3.043977 0.000000 5 H 3.191760 1.080998 2.210714 4.021931 0.000000 6 H 3.190806 2.208840 1.081242 4.021701 2.687054 7 H 1.103006 2.955158 2.957543 1.802203 3.698324 8 O 1.421888 2.258866 1.390260 2.067127 3.252816 9 O 1.422661 1.388801 2.259059 2.066757 2.099855 10 C 3.640471 2.846473 3.169152 3.549165 3.473630 11 C 3.635684 3.168627 2.842480 3.543574 3.981750 12 C 3.893930 3.014578 2.301845 4.139878 3.700715 13 C 3.904759 2.313166 3.019287 4.150723 2.525357 14 H 3.775829 3.448771 3.916036 3.418168 4.094026 15 H 3.767753 3.913558 3.444831 3.408063 4.842571 16 H 4.274570 3.752415 2.703636 4.507705 4.484544 17 H 4.287786 2.714207 3.757206 4.521728 2.643507 18 C 4.802074 2.850006 3.201725 5.236689 2.777501 19 H 5.800754 3.899951 4.281085 6.137918 3.756332 20 H 5.000077 2.803546 3.327507 5.613877 2.334973 21 C 4.800538 3.206229 2.846303 5.234200 3.452142 22 H 5.005340 3.339096 2.807190 5.617515 3.436929 23 H 5.795467 4.284279 3.895244 6.129987 4.501434 6 7 8 9 10 6 H 0.000000 7 H 3.697637 0.000000 8 O 2.100011 2.075211 0.000000 9 O 3.251347 2.075843 2.294824 0.000000 10 C 3.985195 4.721951 3.595387 3.108187 0.000000 11 C 3.476431 4.717792 3.108407 3.587972 1.411299 12 C 2.522420 4.861396 2.950457 3.867836 2.401852 13 C 3.705428 4.871518 3.878438 2.958955 1.382902 14 H 4.847306 4.820478 4.061773 3.277024 1.087305 15 H 4.097740 4.813345 3.276103 4.051285 2.167966 16 H 2.641936 5.140197 3.083264 4.551247 3.385467 17 H 4.487742 5.152489 4.562415 3.094590 2.135305 18 C 3.447798 5.703680 4.387524 3.959586 2.518536 19 H 4.496922 6.735242 5.421899 4.916028 3.006409 20 H 3.423216 5.753839 4.643162 4.024853 3.387336 21 C 2.778087 5.702839 3.958233 4.387001 2.921313 22 H 2.340757 5.760300 4.028556 4.650831 3.846746 23 H 3.758763 6.731500 4.911942 5.418183 3.492837 11 12 13 14 15 11 C 0.000000 12 C 1.383553 0.000000 13 C 2.402272 2.732650 0.000000 14 H 2.167792 3.378788 2.145837 0.000000 15 H 1.087257 2.146745 3.379144 2.492398 0.000000 16 H 2.135498 1.088944 3.814764 4.270399 2.459400 17 H 3.385698 3.814209 1.088909 2.458648 4.270410 18 C 2.923111 2.559928 1.514747 3.491474 4.009685 19 H 3.502148 3.283711 2.129478 3.865789 4.543298 20 H 3.844389 3.322779 2.156305 4.290119 4.923532 21 C 2.517595 1.515188 2.559573 4.007886 3.490629 22 H 3.388979 2.156771 3.327724 4.926344 4.291630 23 H 2.999006 2.129143 3.277189 4.533109 3.858298 16 17 18 19 20 16 H 0.000000 17 H 4.890694 0.000000 18 C 3.541577 2.218976 0.000000 19 H 4.225543 2.585911 1.098751 0.000000 20 H 4.209801 2.506126 1.098391 1.746540 0.000000 21 C 2.218960 3.541658 1.557912 2.181071 2.204453 22 H 2.505275 4.215101 2.204151 2.894293 2.344532 23 H 2.586232 4.220319 2.181270 2.278939 2.900173 21 22 23 21 C 0.000000 22 H 1.098328 0.000000 23 H 1.098653 1.746899 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 2.552348 0.001994 0.276043 2 6 0 0.756956 0.689522 -0.905966 3 6 0 0.755163 -0.692766 -0.900800 4 1 0 2.663094 0.004775 1.366143 5 1 0 0.441926 1.340898 -1.709099 6 1 0 0.444932 -1.346151 -1.704498 7 1 0 3.544548 0.002468 -0.205789 8 8 0 1.818255 -1.146628 -0.128357 9 8 0 1.815090 1.148191 -0.132180 10 6 0 -0.813522 0.711416 1.467961 11 6 0 -0.808063 -0.699862 1.473219 12 6 0 -1.093564 -1.365369 0.294318 13 6 0 -1.105950 1.367241 0.286098 14 1 0 -0.377013 1.256615 2.301297 15 1 0 -0.367483 -1.235749 2.310383 16 1 0 -0.952934 -2.444282 0.249960 17 1 0 -0.970204 2.446353 0.233062 18 6 0 -2.084762 0.772727 -0.705335 19 1 0 -3.090684 1.132932 -0.449161 20 1 0 -1.886085 1.160778 -1.713506 21 6 0 -2.082289 -0.785158 -0.696426 22 1 0 -1.890181 -1.183721 -1.701695 23 1 0 -3.084571 -1.145895 -0.427467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400272 0.9974793 0.9283783 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 648.5636432889 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002128 0.000523 -0.000819 Ang= 0.27 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=164757679. 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) = -500.490423369 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000052277 0.000108581 0.000170387 2 6 -0.000419963 0.000042340 -0.000455645 3 6 0.000171139 -0.000055621 -0.000732911 4 1 -0.000090117 -0.000016189 -0.000219162 5 1 -0.000154616 -0.000028903 0.000038991 6 1 -0.000238612 0.000003930 0.000126614 7 1 -0.000223961 0.000019629 -0.000315192 8 8 -0.000029295 -0.000516939 0.000799303 9 8 0.000400542 0.000427709 0.000785074 10 6 -0.000125580 0.000151802 -0.000029599 11 6 -0.000089423 -0.000219155 -0.000241889 12 6 -0.000125091 -0.000009272 0.000259018 13 6 0.000087456 0.000093672 0.000022960 14 1 0.000121009 -0.000002130 -0.000058821 15 1 0.000149467 0.000006853 -0.000065963 16 1 0.000077926 0.000022289 -0.000038867 17 1 -0.000006186 -0.000002728 0.000013995 18 6 0.000117964 -0.000087269 -0.000061436 19 1 0.000015880 0.000024602 0.000030170 20 1 0.000010464 -0.000022802 0.000009009 21 6 0.000297018 0.000060534 -0.000075388 22 1 0.000005701 0.000021229 0.000001968 23 1 -0.000004002 -0.000022163 0.000037383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799303 RMS 0.000228607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566203 RMS 0.000110407 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 --- -0.03891 -0.00015 0.00028 0.00193 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14567 0.18627 0.18992 Eigenvalues --- 0.23389 0.25508 0.25891 0.25957 0.28656 Eigenvalues --- 0.29606 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32029 0.32719 0.33947 0.35265 0.35278 Eigenvalues --- 0.35973 0.36064 0.37398 0.38793 0.39099 Eigenvalues --- 0.41531 0.41662 0.43838 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 0.56180 0.56170 0.17478 -0.17475 0.15263 D17 R5 D46 D52 D70 1 -0.15212 -0.12434 -0.11769 0.11759 0.11198 RFO step: Lambda0=3.928655415D-09 Lambda=-5.09597096D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06089182 RMS(Int)= 0.02649424 Iteration 2 RMS(Cart)= 0.03559410 RMS(Int)= 0.00362412 Iteration 3 RMS(Cart)= 0.00177592 RMS(Int)= 0.00325426 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00325426 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00325426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07060 -0.00023 0.00000 -0.00664 -0.00664 2.06396 R2 2.08438 -0.00005 0.00000 0.00863 0.00863 2.09301 R3 2.68698 0.00015 0.00000 0.00131 0.00012 2.68709 R4 2.68844 -0.00001 0.00000 -0.01038 -0.01045 2.67799 R5 2.61217 0.00021 0.00000 0.00166 0.00129 2.61346 R6 2.04279 0.00000 0.00000 0.00285 0.00285 2.04564 R7 2.62445 0.00057 0.00000 0.01675 0.01771 2.64216 R8 4.37125 -0.00028 0.00000 -0.09400 -0.09423 4.27702 R9 2.04325 -0.00002 0.00000 -0.00050 -0.00050 2.04275 R10 2.62721 0.00032 0.00000 -0.00356 -0.00400 2.62321 R11 4.34986 -0.00028 0.00000 0.05615 0.05571 4.40557 R12 2.66697 0.00019 0.00000 -0.00039 -0.00112 2.66585 R13 2.61331 -0.00008 0.00000 0.00356 0.00320 2.61650 R14 2.05471 0.00001 0.00000 -0.00112 -0.00112 2.05358 R15 2.61454 -0.00023 0.00000 -0.00576 -0.00609 2.60845 R16 2.05462 0.00001 0.00000 -0.00042 -0.00042 2.05420 R17 2.05781 -0.00001 0.00000 -0.00017 -0.00017 2.05763 R18 2.86329 -0.00013 0.00000 -0.00377 -0.00308 2.86021 R19 2.05774 0.00000 0.00000 0.00042 0.00042 2.05816 R20 2.86246 -0.00006 0.00000 0.00232 0.00308 2.86554 R21 2.07634 0.00000 0.00000 -0.00063 -0.00063 2.07571 R22 2.07566 -0.00001 0.00000 -0.00009 -0.00009 2.07556 R23 2.94403 0.00001 0.00000 -0.00046 0.00141 2.94544 R24 2.07554 -0.00001 0.00000 0.00042 0.00042 2.07596 R25 2.07615 0.00002 0.00000 0.00085 0.00085 2.07701 A1 1.92163 0.00023 0.00000 0.00733 0.00706 1.92868 A2 1.91472 -0.00015 0.00000 -0.01112 -0.00610 1.90863 A3 1.91326 -0.00014 0.00000 0.00016 0.00515 1.91841 A4 1.91827 -0.00017 0.00000 0.00495 0.00883 1.92710 A5 1.91821 -0.00018 0.00000 0.00514 0.00894 1.92716 A6 1.87724 0.00041 0.00000 -0.00683 -0.02486 1.85239 A7 2.22052 -0.00003 0.00000 -0.01021 -0.00947 2.21105 A8 1.90622 0.00002 0.00000 -0.01178 -0.01714 1.88908 A9 1.86503 0.00002 0.00000 0.02040 0.02035 1.88538 A10 2.02303 0.00007 0.00000 0.00941 0.01221 2.03525 A11 1.54242 0.00000 0.00000 0.02329 0.02297 1.56539 A12 1.80258 -0.00015 0.00000 -0.02331 -0.01919 1.78339 A13 2.21665 0.00000 0.00000 0.01775 0.01802 2.23467 A14 1.90450 0.00008 0.00000 0.00216 -0.00480 1.89970 A15 1.87044 0.00000 0.00000 -0.01852 -0.01817 1.85227 A16 2.02096 0.00005 0.00000 0.02458 0.02664 2.04760 A17 1.54971 -0.00003 0.00000 -0.02741 -0.02739 1.52232 A18 1.80316 -0.00023 0.00000 -0.03272 -0.02926 1.77390 A19 1.86407 -0.00026 0.00000 -0.01916 -0.04232 1.82175 A20 1.86359 -0.00028 0.00000 -0.01539 -0.03572 1.82787 A21 2.06944 -0.00001 0.00000 -0.00477 -0.00430 2.06514 A22 2.09094 0.00002 0.00000 0.00078 0.00044 2.09139 A23 2.09683 -0.00002 0.00000 0.00163 0.00138 2.09820 A24 2.06807 0.00004 0.00000 0.00461 0.00516 2.07323 A25 2.09129 -0.00001 0.00000 -0.00175 -0.00211 2.08918 A26 2.09743 -0.00004 0.00000 -0.00183 -0.00209 2.09534 A27 1.70734 -0.00003 0.00000 -0.02737 -0.02662 1.68072 A28 1.73619 -0.00003 0.00000 -0.00053 -0.00024 1.73595 A29 1.64357 -0.00005 0.00000 -0.00821 -0.00919 1.63437 A30 2.07675 0.00001 0.00000 0.00204 0.00118 2.07793 A31 2.10321 0.00001 0.00000 0.01081 0.01013 2.11334 A32 2.02310 0.00003 0.00000 0.00277 0.00356 2.02666 A33 1.70235 -0.00004 0.00000 0.00642 0.00716 1.70951 A34 1.73640 0.00002 0.00000 0.00192 0.00214 1.73854 A35 1.63896 -0.00005 0.00000 0.01936 0.01841 1.65737 A36 2.07743 0.00001 0.00000 -0.00345 -0.00408 2.07335 A37 2.10584 -0.00002 0.00000 -0.00477 -0.00535 2.10049 A38 2.02376 0.00004 0.00000 -0.00319 -0.00239 2.02136 A39 1.88633 -0.00003 0.00000 -0.00130 -0.00121 1.88512 A40 1.92327 0.00000 0.00000 -0.00124 -0.00112 1.92214 A41 1.96894 0.00001 0.00000 -0.00036 -0.00071 1.96823 A42 1.83773 0.00001 0.00000 0.00221 0.00216 1.83989 A43 1.90492 0.00000 0.00000 0.00223 0.00220 1.90713 A44 1.93719 0.00000 0.00000 -0.00131 -0.00108 1.93611 A45 1.96893 0.00005 0.00000 0.00020 -0.00025 1.96868 A46 1.92344 0.00000 0.00000 -0.00079 -0.00067 1.92277 A47 1.88546 -0.00005 0.00000 0.00257 0.00272 1.88818 A48 1.93683 -0.00001 0.00000 0.00092 0.00118 1.93801 A49 1.90529 -0.00001 0.00000 -0.00083 -0.00083 1.90446 A50 1.83846 0.00002 0.00000 -0.00219 -0.00226 1.83621 D1 2.20187 0.00016 0.00000 0.34751 0.34444 2.54631 D2 -1.96604 0.00024 0.00000 0.35264 0.35492 -1.61111 D3 0.12191 0.00017 0.00000 0.35759 0.35581 0.47772 D4 -2.20618 -0.00011 0.00000 -0.31685 -0.31375 -2.51993 D5 1.96271 -0.00019 0.00000 -0.32930 -0.33172 1.63099 D6 -0.12527 -0.00012 0.00000 -0.33412 -0.33254 -0.45781 D7 0.00931 -0.00006 0.00000 -0.07120 -0.07108 -0.06177 D8 2.57360 0.00022 0.00000 0.01848 0.01702 2.59062 D9 -1.76817 -0.00001 0.00000 -0.02746 -0.02729 -1.79546 D10 -2.56998 -0.00021 0.00000 -0.05004 -0.04806 -2.61804 D11 -0.00568 0.00007 0.00000 0.03965 0.04003 0.03435 D12 1.93573 -0.00016 0.00000 -0.00629 -0.00427 1.93146 D13 1.77433 -0.00005 0.00000 -0.02773 -0.02777 1.74655 D14 -1.94456 0.00022 0.00000 0.06195 0.06032 -1.88424 D15 -0.00315 -0.00001 0.00000 0.01601 0.01602 0.01287 D16 0.08166 0.00002 0.00000 0.18434 0.18189 0.26355 D17 -2.56842 -0.00008 0.00000 0.20892 0.20884 -2.35958 D18 2.06162 -0.00002 0.00000 0.19144 0.18906 2.25068 D19 0.99676 -0.00001 0.00000 -0.00922 -0.01038 0.98638 D20 3.11250 0.00000 0.00000 -0.01057 -0.01209 3.10041 D21 -1.12623 0.00003 0.00000 -0.00922 -0.00997 -1.13620 D22 -3.04205 -0.00003 0.00000 -0.00740 -0.00693 -3.04898 D23 -0.92631 -0.00003 0.00000 -0.00875 -0.00864 -0.93495 D24 1.11814 0.00001 0.00000 -0.00739 -0.00652 1.11162 D25 -1.01291 0.00002 0.00000 0.00613 0.00944 -1.00347 D26 1.10283 0.00003 0.00000 0.00478 0.00773 1.11056 D27 -3.13590 0.00006 0.00000 0.00614 0.00985 -3.12605 D28 -0.07273 -0.00012 0.00000 -0.24675 -0.24354 -0.31628 D29 2.56357 0.00010 0.00000 -0.16974 -0.16793 2.39564 D30 -2.05841 -0.00004 0.00000 -0.21081 -0.20762 -2.26603 D31 -0.99138 0.00000 0.00000 -0.01832 -0.01722 -1.00860 D32 -3.10773 0.00001 0.00000 -0.01269 -0.01122 -3.11895 D33 1.13068 -0.00001 0.00000 -0.01360 -0.01279 1.11789 D34 3.04771 0.00001 0.00000 -0.02287 -0.02307 3.02463 D35 0.93135 0.00002 0.00000 -0.01724 -0.01707 0.91428 D36 -1.11342 0.00000 0.00000 -0.01815 -0.01864 -1.13207 D37 1.01881 -0.00001 0.00000 -0.03824 -0.04200 0.97682 D38 -1.09754 0.00000 0.00000 -0.03261 -0.03599 -1.13353 D39 3.14087 -0.00002 0.00000 -0.03352 -0.03757 3.10330 D40 0.00184 -0.00002 0.00000 -0.01694 -0.01693 -0.01509 D41 2.89912 -0.00006 0.00000 -0.01253 -0.01283 2.88629 D42 -2.89728 0.00004 0.00000 -0.00632 -0.00604 -2.90331 D43 0.00000 -0.00001 0.00000 -0.00191 -0.00193 -0.00193 D44 -1.14841 0.00001 0.00000 -0.00808 -0.00723 -1.15565 D45 -2.98597 0.00001 0.00000 -0.01328 -0.01293 -2.99890 D46 0.58135 -0.00008 0.00000 0.01775 0.01775 0.59910 D47 1.74986 -0.00004 0.00000 -0.01886 -0.01830 1.73155 D48 -0.08770 -0.00004 0.00000 -0.02406 -0.02400 -0.11170 D49 -2.80356 -0.00013 0.00000 0.00697 0.00668 -2.79688 D50 1.14964 0.00003 0.00000 0.00352 0.00248 1.15212 D51 2.98980 -0.00002 0.00000 -0.01327 -0.01365 2.97615 D52 -0.58806 0.00011 0.00000 0.02765 0.02773 -0.56033 D53 -1.74675 0.00006 0.00000 -0.00092 -0.00164 -1.74840 D54 0.09340 0.00001 0.00000 -0.01771 -0.01777 0.07563 D55 2.79874 0.00014 0.00000 0.02321 0.02361 2.82234 D56 -1.21287 -0.00002 0.00000 -0.00554 -0.00573 -1.21860 D57 0.96266 0.00000 0.00000 -0.00479 -0.00488 0.95778 D58 2.96267 -0.00001 0.00000 -0.00639 -0.00640 2.95627 D59 0.56067 -0.00009 0.00000 -0.04070 -0.04095 0.51971 D60 2.73619 -0.00007 0.00000 -0.03995 -0.04010 2.69609 D61 -1.54698 -0.00007 0.00000 -0.04155 -0.04162 -1.58860 D62 -3.00440 0.00003 0.00000 -0.00123 -0.00136 -3.00577 D63 -0.82888 0.00005 0.00000 -0.00048 -0.00051 -0.82939 D64 1.17114 0.00005 0.00000 -0.00208 -0.00203 1.16910 D65 -2.95735 -0.00002 0.00000 -0.01108 -0.01100 -2.96835 D66 -0.95781 -0.00002 0.00000 -0.00983 -0.00970 -0.96751 D67 1.21805 -0.00001 0.00000 -0.01277 -0.01249 1.20556 D68 1.56050 0.00007 0.00000 -0.02971 -0.02973 1.53077 D69 -2.72315 0.00007 0.00000 -0.02846 -0.02843 -2.75157 D70 -0.54729 0.00007 0.00000 -0.03140 -0.03122 -0.57851 D71 -1.16782 -0.00001 0.00000 0.00046 0.00045 -1.16737 D72 0.83172 -0.00001 0.00000 0.00171 0.00175 0.83347 D73 3.00758 0.00000 0.00000 -0.00122 -0.00104 3.00653 D74 -0.00783 0.00001 0.00000 0.04027 0.04023 0.03240 D75 -2.17601 -0.00002 0.00000 0.04045 0.04039 -2.13563 D76 2.08846 -0.00002 0.00000 0.04308 0.04294 2.13140 D77 -2.10497 0.00004 0.00000 0.04061 0.04070 -2.06427 D78 2.01003 0.00001 0.00000 0.04079 0.04086 2.05089 D79 -0.00868 0.00000 0.00000 0.04342 0.04341 0.03473 D80 2.16041 0.00002 0.00000 0.03735 0.03739 2.19780 D81 -0.00778 -0.00001 0.00000 0.03754 0.03755 0.02977 D82 -2.02649 -0.00001 0.00000 0.04016 0.04010 -1.98639 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.631041 0.001800 NO RMS Displacement 0.092945 0.001200 NO Predicted change in Energy=-5.054462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421969 1.022456 -0.191438 2 6 0 -2.315235 1.701131 -1.153540 3 6 0 -2.291921 0.318355 -1.159285 4 1 0 0.014595 1.024582 0.809715 5 1 0 -2.617210 2.346211 -1.968712 6 1 0 -2.615125 -0.349995 -1.945004 7 1 0 0.373864 1.016961 -0.961720 8 8 0 -1.261210 -0.116124 -0.337211 9 8 0 -1.260406 2.153196 -0.354882 10 6 0 -3.838453 1.705758 1.209943 11 6 0 -3.852494 0.295123 1.209363 12 6 0 -4.170306 -0.365975 0.040065 13 6 0 -4.127635 2.366082 0.027807 14 1 0 -3.382393 2.241426 2.038198 15 1 0 -3.404873 -0.248300 2.037596 16 1 0 -4.032484 -1.444829 -0.011697 17 1 0 -3.988493 3.445326 -0.017824 18 6 0 -5.137350 1.788728 -0.945095 19 1 0 -6.132934 2.152553 -0.657053 20 1 0 -4.961315 2.187127 -1.953382 21 6 0 -5.142341 0.230109 -0.955267 22 1 0 -4.938924 -0.158381 -1.962499 23 1 0 -6.151118 -0.128262 -0.706330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.229505 0.000000 3 C 2.220181 1.382984 0.000000 4 H 1.092200 3.120929 3.113798 0.000000 5 H 3.119313 1.082508 2.207529 4.048798 0.000000 6 H 3.125468 2.218889 1.080975 4.048873 2.696311 7 H 1.107572 2.781392 2.762878 1.807517 3.424538 8 O 1.421949 2.253836 1.388144 2.060177 3.250173 9 O 1.417132 1.398171 2.253382 2.062932 2.117220 10 C 3.755413 2.811807 3.151172 3.933212 3.464890 11 C 3.776210 3.150133 2.836622 3.955529 3.979077 12 C 4.003918 3.023063 2.331325 4.476540 3.715272 13 C 3.947829 2.263301 2.995366 4.423694 2.503570 14 H 3.901445 3.408509 3.887317 3.811747 4.080664 15 H 3.934606 3.894989 3.432172 3.849764 4.837603 16 H 4.376714 3.761624 2.730446 4.811607 4.494986 17 H 4.315152 2.670554 3.736206 4.750741 2.625726 18 C 4.836320 2.831158 3.210038 5.495982 2.776632 19 H 5.840294 3.876223 4.286012 6.419957 3.757429 20 H 5.006651 2.806720 3.353887 5.809122 2.349546 21 C 4.846974 3.193077 2.859074 5.508206 3.446918 22 H 4.993387 3.316013 2.806965 5.798442 3.415168 23 H 5.866210 4.273251 3.911270 6.453175 4.495012 6 7 8 9 10 6 H 0.000000 7 H 3.430667 0.000000 8 O 2.114895 2.085033 0.000000 9 O 3.260325 2.080894 2.269389 0.000000 10 C 3.959336 4.788964 3.514985 3.048804 0.000000 11 C 3.449246 4.805909 3.045615 3.552214 1.410705 12 C 2.521774 4.854438 2.944079 3.869073 2.402253 13 C 3.681949 4.802373 3.809328 2.900478 1.384594 14 H 4.813530 4.960675 3.962327 3.199602 1.086710 15 H 4.061422 4.987548 3.201948 4.011219 2.165951 16 H 2.635384 5.136036 3.090531 4.554995 3.384708 17 H 4.472653 5.081148 4.497111 3.037379 2.134484 18 C 3.454791 5.565015 4.361474 3.938513 2.517579 19 H 4.505169 6.612172 5.383576 4.881889 2.991646 20 H 3.455672 5.551289 4.648414 4.031510 3.391041 21 C 2.775414 5.572046 3.945257 4.373573 2.926738 22 H 2.331752 5.532514 4.021061 4.632420 3.840629 23 H 3.753229 6.629642 4.903835 5.408108 3.519113 11 12 13 14 15 11 C 0.000000 12 C 1.380331 0.000000 13 C 2.400136 2.732418 0.000000 14 H 2.167039 3.378148 2.147696 0.000000 15 H 1.087034 2.142397 3.375890 2.489828 0.000000 16 H 2.133265 1.088853 3.812304 4.267689 2.454624 17 H 3.383529 3.816074 1.089132 2.458447 4.267111 18 C 2.919487 2.558996 1.516378 3.490680 4.005922 19 H 3.483384 3.268160 2.129754 3.851980 4.524107 20 H 3.848652 3.334345 2.156886 4.292861 4.927649 21 C 2.520626 1.513557 2.560946 4.012935 3.493551 22 H 3.383298 2.155024 3.315482 4.918073 4.285109 23 H 3.022054 2.130078 3.294723 4.562203 3.883993 16 17 18 19 20 16 H 0.000000 17 H 4.890357 0.000000 18 C 3.542295 2.219013 0.000000 19 H 4.215393 2.584280 1.098419 0.000000 20 H 4.221845 2.505161 1.098341 1.747672 0.000000 21 C 2.219803 3.542285 1.558660 2.183116 2.204296 22 H 2.506434 4.203782 2.205837 2.910372 2.345633 23 H 2.589300 4.233382 2.181648 2.281420 2.886485 21 22 23 21 C 0.000000 22 H 1.098553 0.000000 23 H 1.099105 1.745933 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 2.621795 -0.012460 0.140784 2 6 0 0.757063 0.701835 -0.850807 3 6 0 0.768350 -0.680737 -0.882618 4 1 0 3.035352 -0.033414 1.151444 5 1 0 0.479489 1.365068 -1.660064 6 1 0 0.457338 -1.331005 -1.688181 7 1 0 3.434956 -0.010636 -0.611200 8 8 0 1.776134 -1.140271 -0.045873 9 8 0 1.797284 1.128871 -0.019867 10 6 0 -0.819706 0.675533 1.477147 11 6 0 -0.846126 -0.734646 1.449116 12 6 0 -1.142912 -1.370413 0.260405 13 6 0 -1.075965 1.360873 0.301673 14 1 0 -0.378017 1.191113 2.325691 15 1 0 -0.422355 -1.297838 2.276688 16 1 0 -1.013429 -2.449312 0.191042 17 1 0 -0.926338 2.439461 0.279980 18 6 0 -2.068202 0.811476 -0.704820 19 1 0 -3.066877 1.178921 -0.432503 20 1 0 -1.865660 1.227350 -1.701002 21 6 0 -2.086655 -0.746555 -0.745082 22 1 0 -1.863680 -1.117667 -1.754723 23 1 0 -3.103972 -1.100279 -0.526044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9675525 0.9966601 0.9245937 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5207078998 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.011663 0.000676 0.004693 Ang= -1.44 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=164757679. 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) = -500.490065763 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -0.001456798 -0.000906770 0.002628351 2 6 0.000433726 0.001574981 -0.001311626 3 6 -0.004818888 -0.001417497 0.000119545 4 1 -0.000637397 0.000376884 0.000506376 5 1 -0.000275231 0.000129936 0.000209192 6 1 0.000250896 0.000096217 -0.000335931 7 1 -0.001998154 -0.000293860 0.000129274 8 8 0.006055189 -0.001320379 -0.001206997 9 8 0.002016539 0.001904703 -0.000946016 10 6 -0.000028315 0.000297095 -0.000443915 11 6 -0.000321927 0.000137883 0.001143677 12 6 0.000746674 -0.000516530 -0.001033866 13 6 -0.000575031 -0.000055874 0.000489961 14 1 0.000219460 -0.000023947 -0.000055190 15 1 0.000034237 -0.000000424 -0.000016638 16 1 -0.000402739 -0.000057966 0.000092392 17 1 0.000190245 -0.000077515 -0.000230478 18 6 0.000776562 -0.000310288 -0.000043676 19 1 0.000024400 -0.000030686 0.000122927 20 1 -0.000021858 -0.000102962 0.000050984 21 6 -0.000452585 0.000484471 -0.000007282 22 1 0.000081124 0.000116626 0.000107041 23 1 0.000159870 -0.000004098 0.000031895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055189 RMS 0.001197217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203301 RMS 0.000527485 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00028 0.00165 0.00269 0.00420 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03490 Eigenvalues --- 0.03607 0.04080 0.04362 0.04639 0.05186 Eigenvalues --- 0.05189 0.05471 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09376 Eigenvalues --- 0.09510 0.09994 0.10655 0.10956 0.11801 Eigenvalues --- 0.11869 0.12560 0.14557 0.18552 0.18962 Eigenvalues --- 0.22747 0.25285 0.25516 0.25887 0.28490 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31806 Eigenvalues --- 0.31909 0.32728 0.33949 0.35261 0.35274 Eigenvalues --- 0.35972 0.36063 0.36964 0.38791 0.39046 Eigenvalues --- 0.41450 0.41521 0.43834 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.56390 -0.55982 0.17556 -0.17414 0.15660 D29 R5 D46 D52 D13 1 -0.15374 0.12360 0.11775 -0.11770 0.11224 RFO step: Lambda0=8.702652481D-06 Lambda=-1.34576974D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04979542 RMS(Int)= 0.00293770 Iteration 2 RMS(Cart)= 0.00357698 RMS(Int)= 0.00096162 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00096161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06396 0.00021 0.00000 0.00307 0.00307 2.06703 R2 2.09301 -0.00152 0.00000 -0.00668 -0.00668 2.08633 R3 2.68709 -0.00106 0.00000 -0.00287 -0.00330 2.68379 R4 2.67799 0.00024 0.00000 0.00798 0.00804 2.68604 R5 2.61346 0.00186 0.00000 0.00121 0.00112 2.61458 R6 2.04564 0.00000 0.00000 -0.00201 -0.00201 2.04363 R7 2.64216 0.00093 0.00000 -0.00930 -0.00891 2.63325 R8 4.27702 -0.00029 0.00000 0.06836 0.06831 4.34533 R9 2.04275 0.00011 0.00000 0.00059 0.00059 2.04333 R10 2.62321 0.00320 0.00000 0.01123 0.01099 2.63420 R11 4.40557 -0.00022 0.00000 -0.04613 -0.04628 4.35929 R12 2.66585 0.00043 0.00000 0.00219 0.00194 2.66779 R13 2.61650 -0.00012 0.00000 -0.00336 -0.00350 2.61301 R14 2.05358 0.00004 0.00000 0.00072 0.00072 2.05430 R15 2.60845 0.00097 0.00000 0.00477 0.00467 2.61312 R16 2.05420 0.00000 0.00000 0.00011 0.00011 2.05430 R17 2.05763 0.00000 0.00000 0.00013 0.00013 2.05776 R18 2.86021 0.00006 0.00000 0.00173 0.00192 2.86213 R19 2.05816 -0.00004 0.00000 -0.00047 -0.00047 2.05770 R20 2.86554 -0.00035 0.00000 -0.00365 -0.00340 2.86214 R21 2.07571 0.00000 0.00000 0.00064 0.00064 2.07635 R22 2.07556 -0.00009 0.00000 -0.00025 -0.00025 2.07531 R23 2.94544 -0.00019 0.00000 -0.00280 -0.00223 2.94321 R24 2.07596 -0.00013 0.00000 -0.00033 -0.00033 2.07563 R25 2.07701 -0.00014 0.00000 -0.00077 -0.00077 2.07624 A1 1.92868 0.00107 0.00000 0.00277 0.00264 1.93133 A2 1.90863 0.00002 0.00000 0.00522 0.00655 1.91518 A3 1.91841 -0.00038 0.00000 -0.00696 -0.00570 1.91271 A4 1.92710 -0.00156 0.00000 -0.01402 -0.01274 1.91436 A5 1.92716 -0.00127 0.00000 -0.01262 -0.01139 1.91577 A6 1.85239 0.00216 0.00000 0.02645 0.02122 1.87360 A7 2.21105 -0.00011 0.00000 0.00893 0.00898 2.22003 A8 1.88908 0.00025 0.00000 0.01494 0.01328 1.90236 A9 1.88538 -0.00022 0.00000 -0.01607 -0.01613 1.86925 A10 2.03525 -0.00002 0.00000 -0.00476 -0.00422 2.03102 A11 1.56539 0.00017 0.00000 -0.01744 -0.01752 1.54787 A12 1.78339 -0.00019 0.00000 0.00022 0.00157 1.78496 A13 2.23467 -0.00024 0.00000 -0.01222 -0.01237 2.22230 A14 1.89970 -0.00039 0.00000 0.00372 0.00148 1.90117 A15 1.85227 0.00001 0.00000 0.01470 0.01484 1.86711 A16 2.04760 0.00024 0.00000 -0.01692 -0.01642 2.03118 A17 1.52232 0.00034 0.00000 0.02041 0.02048 1.54280 A18 1.77390 0.00052 0.00000 0.01614 0.01699 1.79089 A19 1.82175 -0.00067 0.00000 0.03496 0.02780 1.84955 A20 1.82787 -0.00053 0.00000 0.02652 0.02073 1.84860 A21 2.06514 0.00021 0.00000 0.00341 0.00355 2.06869 A22 2.09139 -0.00010 0.00000 -0.00121 -0.00130 2.09008 A23 2.09820 -0.00009 0.00000 -0.00112 -0.00120 2.09701 A24 2.07323 -0.00019 0.00000 -0.00401 -0.00383 2.06940 A25 2.08918 0.00011 0.00000 0.00125 0.00112 2.09030 A26 2.09534 0.00007 0.00000 0.00096 0.00087 2.09620 A27 1.68072 0.00011 0.00000 0.01633 0.01655 1.69727 A28 1.73595 0.00013 0.00000 0.00146 0.00155 1.73750 A29 1.63437 -0.00011 0.00000 0.00516 0.00486 1.63924 A30 2.07793 0.00012 0.00000 0.00004 -0.00028 2.07765 A31 2.11334 -0.00031 0.00000 -0.00531 -0.00553 2.10782 A32 2.02666 0.00013 0.00000 -0.00372 -0.00349 2.02317 A33 1.70951 0.00020 0.00000 -0.00879 -0.00854 1.70098 A34 1.73854 -0.00022 0.00000 -0.00388 -0.00382 1.73472 A35 1.65737 -0.00011 0.00000 -0.01035 -0.01062 1.64675 A36 2.07335 0.00008 0.00000 0.00421 0.00396 2.07731 A37 2.10049 -0.00013 0.00000 0.00369 0.00346 2.10395 A38 2.02136 0.00010 0.00000 0.00228 0.00246 2.02383 A39 1.88512 -0.00018 0.00000 -0.00076 -0.00075 1.88437 A40 1.92214 -0.00004 0.00000 0.00168 0.00169 1.92383 A41 1.96823 0.00037 0.00000 0.00140 0.00135 1.96958 A42 1.83989 0.00010 0.00000 -0.00109 -0.00109 1.83879 A43 1.90713 -0.00014 0.00000 -0.00176 -0.00179 1.90534 A44 1.93611 -0.00013 0.00000 0.00029 0.00034 1.93645 A45 1.96868 0.00008 0.00000 0.00070 0.00058 1.96927 A46 1.92277 -0.00003 0.00000 -0.00082 -0.00078 1.92199 A47 1.88818 -0.00007 0.00000 -0.00134 -0.00130 1.88688 A48 1.93801 -0.00003 0.00000 -0.00121 -0.00114 1.93687 A49 1.90446 0.00000 0.00000 0.00118 0.00118 1.90564 A50 1.83621 0.00005 0.00000 0.00156 0.00155 1.83775 D1 2.54631 -0.00058 0.00000 -0.18122 -0.18198 2.36433 D2 -1.61111 -0.00024 0.00000 -0.18338 -0.18263 -1.79375 D3 0.47772 -0.00134 0.00000 -0.19045 -0.19082 0.28690 D4 -2.51993 -0.00018 0.00000 0.15290 0.15375 -2.36617 D5 1.63099 -0.00043 0.00000 0.16243 0.16160 1.79259 D6 -0.45781 0.00086 0.00000 0.17042 0.17065 -0.28715 D7 -0.06177 0.00041 0.00000 0.05880 0.05890 -0.00288 D8 2.59062 -0.00039 0.00000 -0.00237 -0.00252 2.58809 D9 -1.79546 0.00004 0.00000 0.02429 0.02449 -1.77096 D10 -2.61804 0.00019 0.00000 0.02597 0.02646 -2.59158 D11 0.03435 -0.00061 0.00000 -0.03520 -0.03496 -0.00061 D12 1.93146 -0.00017 0.00000 -0.00854 -0.00794 1.92352 D13 1.74655 0.00040 0.00000 0.02629 0.02619 1.77274 D14 -1.88424 -0.00041 0.00000 -0.03487 -0.03523 -1.91947 D15 0.01287 0.00003 0.00000 -0.00822 -0.00822 0.00466 D16 0.26355 -0.00068 0.00000 -0.08454 -0.08490 0.17865 D17 -2.35958 -0.00082 0.00000 -0.11795 -0.11760 -2.47718 D18 2.25068 -0.00091 0.00000 -0.09673 -0.09720 2.15348 D19 0.98638 0.00003 0.00000 0.00633 0.00597 0.99236 D20 3.10041 0.00011 0.00000 0.00723 0.00676 3.10717 D21 -1.13620 0.00015 0.00000 0.00643 0.00617 -1.13003 D22 -3.04898 -0.00008 0.00000 0.00470 0.00491 -3.04407 D23 -0.93495 0.00000 0.00000 0.00560 0.00570 -0.92926 D24 1.11162 0.00004 0.00000 0.00480 0.00511 1.11673 D25 -1.00347 -0.00008 0.00000 -0.00436 -0.00341 -1.00688 D26 1.11056 0.00000 0.00000 -0.00345 -0.00262 1.10793 D27 -3.12605 0.00004 0.00000 -0.00425 -0.00321 -3.12926 D28 -0.31628 0.00151 0.00000 0.13759 0.13839 -0.17788 D29 2.39564 0.00068 0.00000 0.08457 0.08511 2.48075 D30 -2.26603 0.00140 0.00000 0.11261 0.11341 -2.15263 D31 -1.00860 0.00011 0.00000 0.00826 0.00862 -0.99998 D32 -3.11895 -0.00007 0.00000 0.00363 0.00412 -3.11483 D33 1.11789 -0.00020 0.00000 0.00608 0.00637 1.12426 D34 3.02463 0.00025 0.00000 0.01185 0.01173 3.03636 D35 0.91428 0.00007 0.00000 0.00722 0.00723 0.92151 D36 -1.13207 -0.00007 0.00000 0.00967 0.00949 -1.12258 D37 0.97682 -0.00010 0.00000 0.02409 0.02290 0.99971 D38 -1.13353 -0.00028 0.00000 0.01946 0.01839 -1.11514 D39 3.10330 -0.00041 0.00000 0.02191 0.02065 3.12395 D40 -0.01509 0.00014 0.00000 0.01647 0.01647 0.00137 D41 2.88629 0.00007 0.00000 0.00825 0.00817 2.89445 D42 -2.90331 0.00009 0.00000 0.01193 0.01201 -2.89131 D43 -0.00193 0.00002 0.00000 0.00372 0.00371 0.00178 D44 -1.15565 -0.00017 0.00000 0.00128 0.00151 -1.15414 D45 -2.99890 -0.00005 0.00000 0.00996 0.01007 -2.98883 D46 0.59910 -0.00021 0.00000 -0.01553 -0.01554 0.58357 D47 1.73155 -0.00012 0.00000 0.00582 0.00598 1.73753 D48 -0.11170 0.00000 0.00000 0.01450 0.01453 -0.09717 D49 -2.79688 -0.00016 0.00000 -0.01098 -0.01107 -2.80796 D50 1.15212 -0.00013 0.00000 -0.00170 -0.00201 1.15010 D51 2.97615 0.00012 0.00000 0.00986 0.00976 2.98591 D52 -0.56033 -0.00001 0.00000 -0.01696 -0.01694 -0.57727 D53 -1.74840 -0.00006 0.00000 0.00651 0.00628 -1.74211 D54 0.07563 0.00018 0.00000 0.01807 0.01806 0.09369 D55 2.82234 0.00006 0.00000 -0.00875 -0.00864 2.81370 D56 -1.21860 0.00000 0.00000 -0.00375 -0.00381 -1.22241 D57 0.95778 -0.00001 0.00000 -0.00545 -0.00547 0.95231 D58 2.95627 0.00000 0.00000 -0.00476 -0.00477 2.95150 D59 0.51971 0.00001 0.00000 0.01783 0.01776 0.53747 D60 2.69609 0.00000 0.00000 0.01613 0.01609 2.71219 D61 -1.58860 0.00001 0.00000 0.01682 0.01680 -1.57180 D62 -3.00577 -0.00011 0.00000 -0.00742 -0.00744 -3.01321 D63 -0.82939 -0.00013 0.00000 -0.00911 -0.00911 -0.83849 D64 1.16910 -0.00012 0.00000 -0.00842 -0.00840 1.16071 D65 -2.96835 0.00015 0.00000 -0.00190 -0.00185 -2.97020 D66 -0.96751 0.00015 0.00000 -0.00273 -0.00268 -0.97019 D67 1.20556 0.00022 0.00000 -0.00005 0.00005 1.20561 D68 1.53077 0.00001 0.00000 0.01406 0.01405 1.54482 D69 -2.75157 0.00001 0.00000 0.01322 0.01323 -2.73835 D70 -0.57851 0.00008 0.00000 0.01591 0.01596 -0.56255 D71 -1.16737 -0.00014 0.00000 -0.01117 -0.01117 -1.17855 D72 0.83347 -0.00014 0.00000 -0.01200 -0.01200 0.82147 D73 3.00653 -0.00007 0.00000 -0.00932 -0.00927 2.99727 D74 0.03240 -0.00007 0.00000 -0.01642 -0.01642 0.01598 D75 -2.13563 -0.00006 0.00000 -0.01494 -0.01495 -2.15058 D76 2.13140 -0.00010 0.00000 -0.01685 -0.01688 2.11452 D77 -2.06427 0.00002 0.00000 -0.01515 -0.01512 -2.07939 D78 2.05089 0.00003 0.00000 -0.01367 -0.01365 2.03723 D79 0.03473 -0.00002 0.00000 -0.01557 -0.01558 0.01915 D80 2.19780 0.00006 0.00000 -0.01295 -0.01292 2.18487 D81 0.02977 0.00007 0.00000 -0.01146 -0.01146 0.01831 D82 -1.98639 0.00002 0.00000 -0.01337 -0.01338 -1.99977 Item Value Threshold Converged? Maximum Force 0.003203 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.323661 0.001800 NO RMS Displacement 0.049533 0.001200 NO Predicted change in Energy=-8.548480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448189 1.009778 -0.152937 2 6 0 -2.311903 1.697499 -1.202714 3 6 0 -2.310449 0.313924 -1.200465 4 1 0 -0.156679 1.013322 0.901324 5 1 0 -2.641175 2.349669 -2.000068 6 1 0 -2.640016 -0.343382 -1.993253 7 1 0 0.443712 1.009080 -0.803641 8 8 0 -1.241386 -0.135897 -0.427236 9 8 0 -1.245085 2.153474 -0.430898 10 6 0 -3.810325 1.712319 1.201337 11 6 0 -3.816334 0.300599 1.201723 12 6 0 -4.141171 -0.359596 0.030926 13 6 0 -4.131256 2.373736 0.030221 14 1 0 -3.340185 2.250028 2.020851 15 1 0 -3.352301 -0.240837 2.022261 16 1 0 -4.007277 -1.438961 -0.021893 17 1 0 -3.990928 3.452236 -0.022840 18 6 0 -5.145235 1.789075 -0.931011 19 1 0 -6.140502 2.146184 -0.632373 20 1 0 -4.984339 2.187810 -1.941548 21 6 0 -5.142163 0.231623 -0.939853 22 1 0 -4.961201 -0.155450 -1.951712 23 1 0 -6.141343 -0.132976 -0.664458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246869 0.000000 3 C 2.247118 1.383577 0.000000 4 H 1.093827 3.088700 3.089563 0.000000 5 H 3.164868 1.081443 2.212013 4.046804 0.000000 6 H 3.165740 2.213098 1.081285 4.047985 2.693060 7 H 1.104040 2.868204 2.868120 1.807593 3.570034 8 O 1.420201 2.260246 1.393958 2.064549 3.257491 9 O 1.421389 1.393454 2.260792 2.063829 2.109468 10 C 3.692097 2.832834 3.158131 3.731988 3.467292 11 C 3.698978 3.161638 2.835203 3.740493 3.978838 12 C 3.942982 3.016576 2.306837 4.303333 3.703382 13 C 3.931782 2.299450 3.012101 4.290316 2.518530 14 H 3.824554 3.428414 3.896888 3.594092 4.082442 15 H 3.837888 3.903849 3.432081 3.611290 4.836895 16 H 4.322106 3.755797 2.709403 4.657588 4.486996 17 H 4.305058 2.700061 3.749642 4.637224 2.635701 18 C 4.824410 2.847802 3.206974 5.370748 2.779831 19 H 5.824405 3.896765 4.283598 6.280266 3.762617 20 H 5.016328 2.815705 3.348185 5.724303 2.349477 21 C 4.822670 3.198165 2.844871 5.371781 3.444577 22 H 4.996060 3.318613 2.794846 5.708701 3.414744 23 H 5.829197 4.278431 3.893941 6.291413 4.494281 6 7 8 9 10 6 H 0.000000 7 H 3.571233 0.000000 8 O 2.109888 2.071764 0.000000 9 O 3.258999 2.073791 2.289376 0.000000 10 C 3.975039 4.755135 3.559157 3.072339 0.000000 11 C 3.465012 4.761451 3.078051 3.565097 1.411733 12 C 2.520126 4.857049 2.944268 3.862139 2.402530 13 C 3.701483 4.846436 3.854721 2.931063 1.382743 14 H 4.830015 4.882170 4.011325 3.226428 1.087091 15 H 4.079488 4.894663 3.235276 4.023814 2.167608 16 H 2.637415 5.139585 3.084224 4.550009 3.386097 17 H 4.484887 5.122957 4.538526 3.064792 2.135073 18 C 3.457145 5.644549 4.381705 3.948932 2.516899 19 H 4.505922 6.683877 5.408448 4.899567 2.996740 20 H 3.450429 5.669918 4.658589 4.033022 3.388528 21 C 2.775071 5.641364 3.951444 4.374901 2.924200 22 H 2.329151 5.646882 4.020128 4.631794 3.841196 23 H 3.750901 6.684805 4.905697 5.408859 3.509979 11 12 13 14 15 11 C 0.000000 12 C 1.382802 0.000000 13 C 2.401976 2.733349 0.000000 14 H 2.167478 3.378094 2.145625 0.000000 15 H 1.087090 2.145189 3.378015 2.490895 0.000000 16 H 2.135361 1.088921 3.815068 4.269246 2.458264 17 H 3.385683 3.815171 1.088885 2.458748 4.269552 18 C 2.920632 2.559346 1.514578 3.490583 4.007115 19 H 3.488817 3.273564 2.127882 3.859036 4.529792 20 H 3.847850 3.330295 2.156430 4.290422 4.926831 21 C 2.519708 1.514574 2.559614 4.010842 3.492985 22 H 3.385683 2.155221 3.318681 4.918869 4.288159 23 H 3.012688 2.129695 3.287345 4.553689 3.874126 16 17 18 19 20 16 H 0.000000 17 H 4.891225 0.000000 18 C 3.541421 2.218852 0.000000 19 H 4.216230 2.588044 1.098758 0.000000 20 H 4.218198 2.503414 1.098209 1.747107 0.000000 21 C 2.218438 3.540990 1.557480 2.181002 2.203400 22 H 2.506306 4.204447 2.203832 2.903261 2.343396 23 H 2.583162 4.229623 2.181184 2.279386 2.890617 21 22 23 21 C 0.000000 22 H 1.098376 0.000000 23 H 1.098698 1.746501 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 2.587407 0.000234 0.213564 2 6 0 0.756149 0.689904 -0.890642 3 6 0 0.756776 -0.693673 -0.889532 4 1 0 2.847405 0.002728 1.276039 5 1 0 0.451119 1.342930 -1.696888 6 1 0 0.450595 -1.350126 -1.692340 7 1 0 3.498284 -0.000432 -0.410300 8 8 0 1.802099 -1.144755 -0.085204 9 8 0 1.799768 1.144620 -0.087021 10 6 0 -0.813169 0.703574 1.467747 11 6 0 -0.819962 -0.708142 1.466750 12 6 0 -1.110164 -1.367171 0.286238 13 6 0 -1.098730 1.366154 0.288161 14 1 0 -0.367339 1.240327 2.301353 15 1 0 -0.380860 -1.250532 2.300276 16 1 0 -0.975350 -2.446569 0.236507 17 1 0 -0.956292 2.444618 0.240222 18 6 0 -2.083964 0.782881 -0.703329 19 1 0 -3.087484 1.140311 -0.434147 20 1 0 -1.892837 1.182369 -1.708288 21 6 0 -2.081486 -0.774565 -0.713405 22 1 0 -1.870694 -1.160895 -1.719758 23 1 0 -3.088623 -1.138820 -0.468188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517272 0.9974999 0.9262293 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 648.8517249984 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009131 -0.001163 -0.003583 Ang= 1.13 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=164757679. 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) = -500.490575338 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.000201673 0.000463345 -0.000976478 2 6 0.000344621 -0.000322637 0.000162781 3 6 0.001182827 0.000350468 0.000362927 4 1 -0.000143445 -0.000119926 -0.000106298 5 1 -0.000093510 -0.000005051 0.000063670 6 1 0.000000156 0.000017786 0.000013541 7 1 0.000467490 0.000119543 0.000215173 8 8 -0.001336274 -0.000120682 0.000140161 9 8 -0.000342677 -0.000423388 0.000096815 10 6 0.000120173 -0.000071691 0.000009826 11 6 -0.000039026 -0.000006006 -0.000259142 12 6 0.000116370 0.000132081 0.000144940 13 6 -0.000082715 -0.000005123 0.000103058 14 1 -0.000004171 -0.000007171 0.000000669 15 1 -0.000006145 0.000003089 0.000014710 16 1 0.000032488 0.000002119 0.000052880 17 1 0.000022666 0.000009774 0.000019751 18 6 -0.000061448 0.000043276 0.000001238 19 1 -0.000003538 0.000009050 -0.000064214 20 1 0.000043046 0.000019866 -0.000012614 21 6 0.000029543 -0.000070348 0.000008686 22 1 -0.000038053 -0.000010266 -0.000016082 23 1 -0.000006704 -0.000008107 0.000024003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336274 RMS 0.000288931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018183 RMS 0.000137692 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00028 0.00184 0.00342 0.00457 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02302 Eigenvalues --- 0.02378 0.02529 0.02833 0.03217 0.03499 Eigenvalues --- 0.03608 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05191 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07939 0.08524 0.09192 0.09450 Eigenvalues --- 0.09532 0.10084 0.10657 0.10964 0.11802 Eigenvalues --- 0.11867 0.12637 0.14565 0.18602 0.18983 Eigenvalues --- 0.23139 0.25511 0.25780 0.25891 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31969 0.32738 0.33959 0.35264 0.35276 Eigenvalues --- 0.35973 0.36065 0.37266 0.38792 0.39084 Eigenvalues --- 0.41528 0.41594 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56437 0.55934 0.17481 -0.17421 -0.15708 D29 R5 D46 D52 D70 1 0.15558 -0.12391 -0.11814 0.11711 0.11256 RFO step: Lambda0=5.832907917D-07 Lambda=-2.34854491D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00903966 RMS(Int)= 0.00005621 Iteration 2 RMS(Cart)= 0.00006756 RMS(Int)= 0.00001749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06703 -0.00014 0.00000 -0.00048 -0.00048 2.06655 R2 2.08633 0.00025 0.00000 0.00094 0.00094 2.08728 R3 2.68379 0.00016 0.00000 0.00061 0.00061 2.68440 R4 2.68604 -0.00042 0.00000 -0.00138 -0.00138 2.68466 R5 2.61458 -0.00034 0.00000 -0.00042 -0.00043 2.61415 R6 2.04363 -0.00002 0.00000 -0.00038 -0.00038 2.04325 R7 2.63325 -0.00056 0.00000 -0.00317 -0.00318 2.63007 R8 4.34533 0.00000 0.00000 0.01422 0.01422 4.35955 R9 2.04333 -0.00002 0.00000 0.00046 0.00046 2.04379 R10 2.63420 -0.00102 0.00000 -0.00109 -0.00109 2.63311 R11 4.35929 -0.00004 0.00000 -0.02086 -0.02086 4.33843 R12 2.66779 -0.00010 0.00000 -0.00059 -0.00057 2.66721 R13 2.61301 -0.00001 0.00000 -0.00058 -0.00057 2.61243 R14 2.05430 0.00000 0.00000 0.00003 0.00003 2.05433 R15 2.61312 -0.00022 0.00000 0.00059 0.00060 2.61371 R16 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R17 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R18 2.86213 0.00000 0.00000 0.00069 0.00069 2.86282 R19 2.05770 0.00001 0.00000 0.00005 0.00005 2.05774 R20 2.86214 0.00001 0.00000 -0.00041 -0.00041 2.86173 R21 2.07635 -0.00001 0.00000 0.00003 0.00003 2.07638 R22 2.07531 0.00002 0.00000 0.00034 0.00034 2.07566 R23 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R24 2.07563 0.00001 0.00000 -0.00019 -0.00019 2.07544 R25 2.07624 0.00002 0.00000 -0.00004 -0.00004 2.07620 A1 1.93133 -0.00017 0.00000 -0.00173 -0.00173 1.92960 A2 1.91518 -0.00028 0.00000 -0.00258 -0.00258 1.91259 A3 1.91271 -0.00011 0.00000 -0.00125 -0.00125 1.91146 A4 1.91436 0.00039 0.00000 0.00383 0.00384 1.91820 A5 1.91577 0.00021 0.00000 0.00246 0.00246 1.91823 A6 1.87360 -0.00003 0.00000 -0.00070 -0.00072 1.87289 A7 2.22003 0.00003 0.00000 0.00325 0.00321 2.22324 A8 1.90236 0.00002 0.00000 0.00009 0.00008 1.90244 A9 1.86925 0.00005 0.00000 -0.00363 -0.00365 1.86560 A10 2.03102 0.00001 0.00000 0.00236 0.00235 2.03337 A11 1.54787 -0.00002 0.00000 -0.00673 -0.00671 1.54116 A12 1.78496 -0.00015 0.00000 0.00050 0.00051 1.78547 A13 2.22230 -0.00003 0.00000 -0.00379 -0.00382 2.21848 A14 1.90117 0.00022 0.00000 -0.00007 -0.00007 1.90111 A15 1.86711 -0.00002 0.00000 0.00397 0.00395 1.87106 A16 2.03118 -0.00008 0.00000 -0.00007 -0.00007 2.03111 A17 1.54280 0.00004 0.00000 0.00663 0.00665 1.54945 A18 1.79089 -0.00028 0.00000 -0.00421 -0.00420 1.78669 A19 1.84955 -0.00020 0.00000 -0.00181 -0.00183 1.84772 A20 1.84860 -0.00011 0.00000 -0.00110 -0.00113 1.84747 A21 2.06869 -0.00004 0.00000 0.00099 0.00097 2.06966 A22 2.09008 0.00001 0.00000 0.00001 0.00002 2.09010 A23 2.09701 0.00003 0.00000 -0.00061 -0.00061 2.09640 A24 2.06940 0.00004 0.00000 -0.00121 -0.00123 2.06817 A25 2.09030 -0.00003 0.00000 0.00017 0.00018 2.09047 A26 2.09620 -0.00002 0.00000 0.00090 0.00091 2.09711 A27 1.69727 -0.00004 0.00000 0.00421 0.00423 1.70150 A28 1.73750 0.00000 0.00000 -0.00110 -0.00110 1.73640 A29 1.63924 0.00005 0.00000 0.00729 0.00729 1.64653 A30 2.07765 -0.00002 0.00000 -0.00093 -0.00093 2.07672 A31 2.10782 0.00004 0.00000 -0.00354 -0.00360 2.10422 A32 2.02317 -0.00002 0.00000 0.00017 0.00017 2.02334 A33 1.70098 -0.00008 0.00000 -0.00457 -0.00455 1.69643 A34 1.73472 0.00003 0.00000 0.00088 0.00088 1.73560 A35 1.64675 0.00002 0.00000 -0.00575 -0.00575 1.64100 A36 2.07731 -0.00001 0.00000 0.00005 0.00004 2.07735 A37 2.10395 0.00005 0.00000 0.00375 0.00369 2.10765 A38 2.02383 -0.00002 0.00000 0.00021 0.00022 2.02404 A39 1.88437 0.00003 0.00000 0.00232 0.00235 1.88672 A40 1.92383 0.00001 0.00000 -0.00126 -0.00123 1.92260 A41 1.96958 -0.00007 0.00000 -0.00044 -0.00053 1.96905 A42 1.83879 -0.00002 0.00000 -0.00101 -0.00102 1.83777 A43 1.90534 0.00002 0.00000 -0.00003 -0.00001 1.90533 A44 1.93645 0.00003 0.00000 0.00045 0.00048 1.93693 A45 1.96927 -0.00001 0.00000 0.00006 -0.00003 1.96924 A46 1.92199 0.00000 0.00000 0.00100 0.00103 1.92303 A47 1.88688 0.00001 0.00000 -0.00172 -0.00169 1.88518 A48 1.93687 0.00000 0.00000 -0.00038 -0.00035 1.93652 A49 1.90564 0.00001 0.00000 0.00008 0.00011 1.90575 A50 1.83775 -0.00001 0.00000 0.00097 0.00095 1.83871 D1 2.36433 -0.00002 0.00000 0.00508 0.00508 2.36942 D2 -1.79375 -0.00017 0.00000 0.00374 0.00374 -1.79001 D3 0.28690 0.00028 0.00000 0.00842 0.00842 0.29532 D4 -2.36617 0.00019 0.00000 -0.00793 -0.00793 -2.37410 D5 1.79259 0.00034 0.00000 -0.00656 -0.00656 1.78603 D6 -0.28715 -0.00022 0.00000 -0.01213 -0.01213 -0.29928 D7 -0.00288 -0.00001 0.00000 0.01314 0.01314 0.01026 D8 2.58809 0.00020 0.00000 0.00566 0.00567 2.59376 D9 -1.77096 -0.00002 0.00000 0.00268 0.00270 -1.76826 D10 -2.59158 -0.00011 0.00000 0.00148 0.00146 -2.59012 D11 -0.00061 0.00010 0.00000 -0.00601 -0.00601 -0.00662 D12 1.92352 -0.00013 0.00000 -0.00898 -0.00898 1.91454 D13 1.77274 0.00003 0.00000 0.00260 0.00257 1.77532 D14 -1.91947 0.00024 0.00000 -0.00488 -0.00489 -1.92436 D15 0.00466 0.00001 0.00000 -0.00786 -0.00786 -0.00321 D16 0.17865 0.00011 0.00000 0.01118 0.01119 0.18984 D17 -2.47718 0.00001 0.00000 0.00052 0.00053 -2.47665 D18 2.15348 0.00011 0.00000 0.00737 0.00735 2.16083 D19 0.99236 -0.00001 0.00000 0.00675 0.00674 0.99910 D20 3.10717 -0.00004 0.00000 0.00577 0.00576 3.11294 D21 -1.13003 -0.00005 0.00000 0.00484 0.00484 -1.12518 D22 -3.04407 0.00003 0.00000 0.00690 0.00691 -3.03716 D23 -0.92926 0.00000 0.00000 0.00593 0.00593 -0.92332 D24 1.11673 -0.00002 0.00000 0.00500 0.00501 1.12175 D25 -1.00688 0.00002 0.00000 0.00780 0.00781 -0.99907 D26 1.10793 -0.00001 0.00000 0.00683 0.00684 1.11477 D27 -3.12926 -0.00002 0.00000 0.00590 0.00592 -3.12335 D28 -0.17788 -0.00022 0.00000 -0.00154 -0.00154 -0.17942 D29 2.48075 -0.00003 0.00000 -0.00942 -0.00944 2.47131 D30 -2.15263 -0.00016 0.00000 -0.00401 -0.00399 -2.15662 D31 -0.99998 -0.00004 0.00000 0.00641 0.00642 -0.99356 D32 -3.11483 -0.00001 0.00000 0.00650 0.00651 -3.10832 D33 1.12426 0.00000 0.00000 0.00487 0.00487 1.12913 D34 3.03636 -0.00002 0.00000 0.00718 0.00716 3.04353 D35 0.92151 0.00002 0.00000 0.00727 0.00725 0.92877 D36 -1.12258 0.00003 0.00000 0.00564 0.00561 -1.11696 D37 0.99971 0.00008 0.00000 0.00602 0.00602 1.00573 D38 -1.11514 0.00011 0.00000 0.00611 0.00611 -1.10903 D39 3.12395 0.00012 0.00000 0.00448 0.00447 3.12843 D40 0.00137 0.00001 0.00000 0.00078 0.00078 0.00215 D41 2.89445 0.00002 0.00000 0.00028 0.00028 2.89474 D42 -2.89131 0.00001 0.00000 -0.00085 -0.00085 -2.89216 D43 0.00178 0.00001 0.00000 -0.00135 -0.00135 0.00043 D44 -1.15414 0.00000 0.00000 0.00238 0.00239 -1.15174 D45 -2.98883 0.00002 0.00000 0.00412 0.00412 -2.98472 D46 0.58357 -0.00001 0.00000 -0.00639 -0.00641 0.57715 D47 1.73753 0.00000 0.00000 0.00411 0.00412 1.74165 D48 -0.09717 0.00003 0.00000 0.00585 0.00585 -0.09132 D49 -2.80796 -0.00001 0.00000 -0.00466 -0.00468 -2.81264 D50 1.15010 0.00003 0.00000 0.00235 0.00234 1.15245 D51 2.98591 0.00000 0.00000 0.00336 0.00337 2.98928 D52 -0.57727 -0.00001 0.00000 -0.00813 -0.00810 -0.58537 D53 -1.74211 0.00003 0.00000 0.00296 0.00295 -1.73916 D54 0.09369 -0.00001 0.00000 0.00398 0.00398 0.09767 D55 2.81370 -0.00001 0.00000 -0.00751 -0.00750 2.80621 D56 -1.22241 0.00001 0.00000 0.01296 0.01297 -1.20944 D57 0.95231 0.00001 0.00000 0.01327 0.01328 0.96559 D58 2.95150 0.00001 0.00000 0.01400 0.01402 2.96553 D59 0.53747 0.00000 0.00000 0.02179 0.02178 0.55925 D60 2.71219 0.00000 0.00000 0.02210 0.02209 2.73427 D61 -1.57180 0.00000 0.00000 0.02283 0.02283 -1.54897 D62 -3.01321 0.00000 0.00000 0.01042 0.01043 -3.00278 D63 -0.83849 0.00000 0.00000 0.01074 0.01073 -0.82776 D64 1.16071 -0.00001 0.00000 0.01147 0.01147 1.17218 D65 -2.97020 -0.00003 0.00000 0.01335 0.01333 -2.95687 D66 -0.97019 -0.00003 0.00000 0.01277 0.01277 -0.95742 D67 1.20561 -0.00004 0.00000 0.01208 0.01206 1.21768 D68 1.54482 0.00004 0.00000 0.02154 0.02154 1.56637 D69 -2.73835 0.00004 0.00000 0.02097 0.02098 -2.71736 D70 -0.56255 0.00003 0.00000 0.02027 0.02028 -0.54227 D71 -1.17855 0.00001 0.00000 0.01141 0.01140 -1.16715 D72 0.82147 0.00000 0.00000 0.01083 0.01084 0.83230 D73 2.99727 0.00000 0.00000 0.01014 0.01013 3.00740 D74 0.01598 -0.00001 0.00000 -0.02600 -0.02599 -0.01001 D75 -2.15058 -0.00001 0.00000 -0.02707 -0.02706 -2.17765 D76 2.11452 -0.00001 0.00000 -0.02808 -0.02808 2.08644 D77 -2.07939 -0.00003 0.00000 -0.02862 -0.02862 -2.10801 D78 2.03723 -0.00002 0.00000 -0.02970 -0.02968 2.00755 D79 0.01915 -0.00002 0.00000 -0.03070 -0.03071 -0.01155 D80 2.18487 -0.00003 0.00000 -0.02764 -0.02764 2.15723 D81 0.01831 -0.00003 0.00000 -0.02871 -0.02871 -0.01040 D82 -1.99977 -0.00003 0.00000 -0.02972 -0.02973 -2.02950 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.045900 0.001800 NO RMS Displacement 0.009041 0.001200 NO Predicted change in Energy=-1.163089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448752 1.004126 -0.155003 2 6 0 -2.308965 1.700674 -1.199000 3 6 0 -2.313356 0.317332 -1.200586 4 1 0 -0.153284 1.000899 0.897891 5 1 0 -2.639302 2.359089 -1.990488 6 1 0 -2.640965 -0.333244 -2.000043 7 1 0 0.442188 1.006326 -0.807863 8 8 0 -1.246424 -0.138866 -0.429188 9 8 0 -1.246007 2.149565 -0.420766 10 6 0 -3.814630 1.713255 1.202103 11 6 0 -3.812006 0.301829 1.200504 12 6 0 -4.131999 -0.357352 0.027431 13 6 0 -4.139184 2.375377 0.032745 14 1 0 -3.349248 2.252698 2.023212 15 1 0 -3.345080 -0.238070 2.020387 16 1 0 -3.994456 -1.436247 -0.026031 17 1 0 -4.001523 3.454307 -0.019118 18 6 0 -5.142599 1.787525 -0.937243 19 1 0 -6.141279 2.149768 -0.656662 20 1 0 -4.965848 2.178913 -1.948200 21 6 0 -5.144193 0.229871 -0.934686 22 1 0 -4.978755 -0.164728 -1.946184 23 1 0 -6.140062 -0.129791 -0.641466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.243992 0.000000 3 C 2.245368 1.383350 0.000000 4 H 1.093571 3.087653 3.088168 0.000000 5 H 3.162822 1.081243 2.213359 4.045702 0.000000 6 H 3.162044 2.211044 1.081530 4.045555 2.692350 7 H 1.104539 2.864254 2.867397 1.806714 3.567093 8 O 1.420524 2.259538 1.393383 2.062803 3.258458 9 O 1.420660 1.391772 2.259299 2.062119 2.109313 10 C 3.697801 2.834163 3.158377 3.742386 3.462822 11 C 3.693520 3.158088 2.830447 3.737180 3.973661 12 C 3.931057 3.010492 2.295798 4.293334 3.698540 13 C 3.941429 2.306972 3.015014 4.304076 2.518608 14 H 3.836199 3.430680 3.900204 3.612137 4.077393 15 H 3.829371 3.898296 3.427476 3.603138 4.830163 16 H 4.306282 3.749268 2.698280 4.641973 4.483315 17 H 4.317873 2.707785 3.753184 4.655004 2.634662 18 C 4.822635 2.847023 3.199287 5.373989 2.775339 19 H 5.828294 3.896466 4.278630 6.292267 3.753232 20 H 4.999983 2.801613 3.325677 5.713906 2.333895 21 C 4.822296 3.204940 2.844643 5.372336 3.452936 22 H 5.009538 3.341525 2.809386 5.721243 3.441607 23 H 5.823523 4.282377 3.893099 6.284075 4.502189 6 7 8 9 10 6 H 0.000000 7 H 3.566731 0.000000 8 O 2.109529 2.075156 0.000000 9 O 3.256434 2.075293 2.288447 0.000000 10 C 3.977359 4.760275 3.561902 3.069511 0.000000 11 C 3.466721 4.756892 3.071208 3.553448 1.411429 12 C 2.516826 4.845671 2.929638 3.848956 2.401664 13 C 3.703176 4.854884 3.860423 2.937199 1.382440 14 H 4.834805 4.893201 4.019417 3.226033 1.087106 15 H 4.082730 4.887834 3.227168 4.008258 2.167426 16 H 2.635389 5.124572 3.065520 4.535177 3.385264 17 H 4.485612 5.134325 4.546385 3.075149 2.134847 18 C 3.447517 5.640644 4.375989 3.947309 2.519090 19 H 4.496912 6.683739 5.408252 4.900952 3.009791 20 H 3.423259 5.649972 4.638277 4.021334 3.386229 21 C 2.778171 5.641509 3.947670 4.375522 2.921306 22 H 2.344475 5.661605 4.028926 4.649329 3.846260 23 H 3.759096 6.681652 4.898249 5.403327 3.493308 11 12 13 14 15 11 C 0.000000 12 C 1.383118 0.000000 13 C 2.402147 2.732744 0.000000 14 H 2.167229 3.377603 2.144996 0.000000 15 H 1.087069 2.146006 3.378081 2.490773 0.000000 16 H 2.135084 1.088940 3.814824 4.268958 2.458687 17 H 3.385485 3.814176 1.088912 2.457731 4.268975 18 C 2.923650 2.559767 1.514361 3.492390 4.010197 19 H 3.505632 3.284942 2.129452 3.871403 4.548306 20 H 3.843063 3.321305 2.155485 4.288467 4.921217 21 C 2.517725 1.514938 2.559134 4.007844 3.491165 22 H 3.388307 2.156214 3.327638 4.924972 4.290450 23 H 2.999833 2.128738 3.276270 4.534910 3.861232 16 17 18 19 20 16 H 0.000000 17 H 4.890564 0.000000 18 C 3.541362 2.218822 0.000000 19 H 4.226825 2.585892 1.098775 0.000000 20 H 4.208054 2.505575 1.098390 1.746585 0.000000 21 C 2.218896 3.541320 1.557656 2.181165 2.204038 22 H 2.504515 4.214971 2.203656 2.893306 2.343678 23 H 2.586351 4.219766 2.181402 2.279610 2.901112 21 22 23 21 C 0.000000 22 H 1.098274 0.000000 23 H 1.098676 1.747039 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 2.587495 0.001979 0.209094 2 6 0 0.757234 0.690451 -0.891656 3 6 0 0.755297 -0.692890 -0.887209 4 1 0 2.852213 0.003938 1.270140 5 1 0 0.448918 1.344759 -1.695341 6 1 0 0.452216 -1.347588 -1.692951 7 1 0 3.497047 0.002971 -0.417581 8 8 0 1.800127 -1.143696 -0.083082 9 8 0 1.796319 1.144747 -0.084842 10 6 0 -0.817667 0.710785 1.464561 11 6 0 -0.812542 -0.700626 1.469324 12 6 0 -1.097126 -1.365560 0.290387 13 6 0 -1.109215 1.367149 0.283322 14 1 0 -0.377308 1.254704 2.296448 15 1 0 -0.368728 -1.236040 2.304835 16 1 0 -0.956210 -2.444420 0.245753 17 1 0 -0.971980 2.446094 0.230680 18 6 0 -2.082963 0.773160 -0.712812 19 1 0 -3.090011 1.134768 -0.463012 20 1 0 -1.877556 1.160426 -1.719934 21 6 0 -2.081922 -0.784468 -0.703367 22 1 0 -1.886441 -1.183204 -1.707859 23 1 0 -3.085273 -1.144696 -0.437637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530527 0.9986317 0.9271199 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0891132520 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002297 -0.000165 -0.001061 Ang= 0.29 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=164757679. 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) = -500.490583220 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000057747 -0.000069697 0.000110115 2 6 -0.000442808 -0.000041568 0.000086202 3 6 0.000244379 -0.000048534 -0.000354120 4 1 0.000020457 -0.000026281 0.000026856 5 1 0.000044559 -0.000038911 -0.000073519 6 1 -0.000062210 -0.000018523 0.000048320 7 1 -0.000055846 0.000006024 -0.000030894 8 8 -0.000171819 0.000115948 0.000112822 9 8 0.000302476 0.000079758 0.000059708 10 6 -0.000066436 -0.000017601 0.000110372 11 6 0.000062886 -0.000054316 -0.000104339 12 6 -0.000151036 0.000061088 0.000131714 13 6 0.000157968 0.000084868 -0.000110231 14 1 -0.000011942 0.000003946 0.000001440 15 1 0.000045528 0.000008790 -0.000022440 16 1 0.000046015 0.000008773 -0.000024504 17 1 -0.000068180 0.000012657 0.000045619 18 6 -0.000108566 -0.000028761 -0.000010616 19 1 0.000020919 0.000011247 0.000006815 20 1 -0.000001784 -0.000010433 0.000014782 21 6 0.000137430 -0.000036916 -0.000004947 22 1 0.000008745 -0.000001070 -0.000009556 23 1 -0.000008481 -0.000000488 -0.000009600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442808 RMS 0.000105033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310639 RMS 0.000040149 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00237 0.00356 0.00465 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02380 0.02529 0.02834 0.03217 0.03517 Eigenvalues --- 0.03610 0.04080 0.04362 0.04649 0.05187 Eigenvalues --- 0.05191 0.05474 0.07201 0.07204 0.07503 Eigenvalues --- 0.07548 0.07942 0.08524 0.09193 0.09448 Eigenvalues --- 0.09542 0.10102 0.10657 0.10965 0.11803 Eigenvalues --- 0.11867 0.12637 0.14565 0.18600 0.18982 Eigenvalues --- 0.23132 0.25512 0.25775 0.25893 0.28657 Eigenvalues --- 0.29186 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31967 0.32741 0.33962 0.35264 0.35276 Eigenvalues --- 0.35973 0.36065 0.37272 0.38793 0.39086 Eigenvalues --- 0.41529 0.41593 0.43839 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56492 -0.55865 -0.17539 0.17385 0.15674 D29 R5 D46 D52 D9 1 -0.15544 0.12386 0.11862 -0.11661 -0.11282 RFO step: Lambda0=4.607332918D-11 Lambda=-7.35629764D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236934 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06655 0.00003 0.00000 0.00011 0.00011 2.06666 R2 2.08728 -0.00003 0.00000 -0.00016 -0.00016 2.08711 R3 2.68440 -0.00002 0.00000 0.00044 0.00044 2.68484 R4 2.68466 0.00004 0.00000 -0.00044 -0.00045 2.68421 R5 2.61415 -0.00003 0.00000 0.00005 0.00005 2.61421 R6 2.04325 0.00002 0.00000 0.00038 0.00038 2.04363 R7 2.63007 0.00031 0.00000 0.00268 0.00268 2.63275 R8 4.35955 0.00001 0.00000 -0.01491 -0.01491 4.34464 R9 2.04379 -0.00001 0.00000 -0.00038 -0.00038 2.04342 R10 2.63311 -0.00005 0.00000 -0.00152 -0.00152 2.63160 R11 4.33843 -0.00005 0.00000 0.01481 0.01481 4.35324 R12 2.66721 0.00002 0.00000 0.00007 0.00007 2.66728 R13 2.61243 0.00007 0.00000 0.00105 0.00105 2.61348 R14 2.05433 0.00000 0.00000 -0.00008 -0.00008 2.05425 R15 2.61371 -0.00007 0.00000 -0.00106 -0.00106 2.61265 R16 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R17 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05770 R18 2.86282 -0.00006 0.00000 -0.00073 -0.00073 2.86209 R19 2.05774 0.00000 0.00000 0.00009 0.00009 2.05783 R20 2.86173 0.00005 0.00000 0.00065 0.00066 2.86238 R21 2.07638 -0.00001 0.00000 -0.00019 -0.00019 2.07619 R22 2.07566 -0.00002 0.00000 -0.00001 -0.00001 2.07565 R23 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R24 2.07544 0.00001 0.00000 -0.00004 -0.00004 2.07540 R25 2.07620 0.00001 0.00000 0.00018 0.00018 2.07638 A1 1.92960 0.00002 0.00000 0.00038 0.00038 1.92998 A2 1.91259 0.00002 0.00000 -0.00055 -0.00054 1.91205 A3 1.91146 0.00003 0.00000 0.00115 0.00115 1.91262 A4 1.91820 -0.00004 0.00000 -0.00055 -0.00055 1.91765 A5 1.91823 -0.00001 0.00000 -0.00050 -0.00050 1.91773 A6 1.87289 -0.00003 0.00000 0.00006 0.00005 1.87294 A7 2.22324 -0.00004 0.00000 -0.00310 -0.00314 2.22010 A8 1.90244 -0.00004 0.00000 -0.00140 -0.00141 1.90103 A9 1.86560 0.00001 0.00000 0.00392 0.00392 1.86952 A10 2.03337 0.00004 0.00000 -0.00146 -0.00149 2.03188 A11 1.54116 0.00004 0.00000 0.00509 0.00511 1.54627 A12 1.78547 0.00002 0.00000 0.00203 0.00203 1.78750 A13 2.21848 0.00003 0.00000 0.00336 0.00332 2.22180 A14 1.90111 0.00000 0.00000 0.00129 0.00128 1.90238 A15 1.87106 0.00000 0.00000 -0.00390 -0.00390 1.86717 A16 2.03111 0.00002 0.00000 0.00145 0.00142 2.03252 A17 1.54945 -0.00001 0.00000 -0.00432 -0.00431 1.54514 A18 1.78669 -0.00009 0.00000 -0.00285 -0.00285 1.78384 A19 1.84772 0.00010 0.00000 -0.00002 -0.00002 1.84770 A20 1.84747 -0.00003 0.00000 0.00072 0.00072 1.84819 A21 2.06966 -0.00002 0.00000 -0.00082 -0.00082 2.06884 A22 2.09010 0.00002 0.00000 0.00019 0.00019 2.09029 A23 2.09640 0.00000 0.00000 0.00003 0.00002 2.09642 A24 2.06817 0.00003 0.00000 0.00085 0.00085 2.06902 A25 2.09047 -0.00002 0.00000 -0.00027 -0.00027 2.09020 A26 2.09711 -0.00001 0.00000 -0.00019 -0.00019 2.09692 A27 1.70150 0.00000 0.00000 -0.00313 -0.00312 1.69838 A28 1.73640 -0.00003 0.00000 -0.00121 -0.00121 1.73519 A29 1.64653 -0.00001 0.00000 -0.00162 -0.00163 1.64490 A30 2.07672 -0.00001 0.00000 0.00073 0.00073 2.07744 A31 2.10422 0.00003 0.00000 0.00083 0.00082 2.10504 A32 2.02334 0.00000 0.00000 0.00095 0.00095 2.02429 A33 1.69643 -0.00002 0.00000 0.00276 0.00277 1.69919 A34 1.73560 0.00005 0.00000 0.00150 0.00150 1.73710 A35 1.64100 -0.00001 0.00000 0.00158 0.00157 1.64258 A36 2.07735 0.00000 0.00000 -0.00073 -0.00074 2.07661 A37 2.10765 -0.00002 0.00000 -0.00069 -0.00070 2.10695 A38 2.02404 0.00002 0.00000 -0.00097 -0.00097 2.02307 A39 1.88672 0.00000 0.00000 0.00010 0.00010 1.88682 A40 1.92260 0.00000 0.00000 -0.00047 -0.00047 1.92213 A41 1.96905 -0.00002 0.00000 -0.00012 -0.00012 1.96893 A42 1.83777 0.00000 0.00000 0.00025 0.00025 1.83803 A43 1.90533 0.00002 0.00000 0.00048 0.00048 1.90581 A44 1.93693 0.00000 0.00000 -0.00020 -0.00020 1.93673 A45 1.96924 0.00002 0.00000 0.00018 0.00018 1.96942 A46 1.92303 0.00000 0.00000 0.00043 0.00043 1.92346 A47 1.88518 -0.00001 0.00000 -0.00014 -0.00014 1.88505 A48 1.93652 0.00000 0.00000 0.00012 0.00012 1.93664 A49 1.90575 -0.00001 0.00000 -0.00040 -0.00040 1.90535 A50 1.83871 0.00000 0.00000 -0.00024 -0.00024 1.83847 D1 2.36942 0.00006 0.00000 0.00145 0.00145 2.37086 D2 -1.79001 0.00007 0.00000 0.00121 0.00121 -1.78879 D3 0.29532 0.00002 0.00000 0.00034 0.00034 0.29566 D4 -2.37410 0.00003 0.00000 0.00364 0.00365 -2.37046 D5 1.78603 -0.00001 0.00000 0.00275 0.00275 1.78878 D6 -0.29928 0.00006 0.00000 0.00366 0.00366 -0.29562 D7 0.01026 -0.00007 0.00000 -0.01748 -0.01748 -0.00722 D8 2.59376 0.00003 0.00000 -0.00545 -0.00543 2.58833 D9 -1.76826 -0.00007 0.00000 -0.01001 -0.01000 -1.77826 D10 -2.59012 -0.00001 0.00000 -0.00522 -0.00524 -2.59536 D11 -0.00662 0.00009 0.00000 0.00681 0.00681 0.00019 D12 1.91454 -0.00001 0.00000 0.00225 0.00224 1.91678 D13 1.77532 -0.00002 0.00000 -0.00879 -0.00881 1.76651 D14 -1.92436 0.00008 0.00000 0.00324 0.00324 -1.92113 D15 -0.00321 -0.00002 0.00000 -0.00133 -0.00133 -0.00453 D16 0.18984 -0.00009 0.00000 -0.00635 -0.00635 0.18348 D17 -2.47665 0.00000 0.00000 0.00498 0.00499 -2.47166 D18 2.16083 -0.00007 0.00000 -0.00153 -0.00154 2.15930 D19 0.99910 0.00000 0.00000 0.00118 0.00118 1.00028 D20 3.11294 0.00001 0.00000 0.00153 0.00153 3.11447 D21 -1.12518 0.00003 0.00000 0.00114 0.00114 -1.12404 D22 -3.03716 -0.00002 0.00000 0.00054 0.00055 -3.03661 D23 -0.92332 -0.00002 0.00000 0.00090 0.00090 -0.92242 D24 1.12175 0.00000 0.00000 0.00050 0.00051 1.12225 D25 -0.99907 0.00003 0.00000 0.00037 0.00037 -0.99870 D26 1.11477 0.00004 0.00000 0.00072 0.00072 1.11549 D27 -3.12335 0.00006 0.00000 0.00033 0.00033 -3.12302 D28 -0.17942 -0.00007 0.00000 -0.00429 -0.00430 -0.18372 D29 2.47131 0.00002 0.00000 0.00698 0.00698 2.47829 D30 -2.15662 -0.00003 0.00000 0.00093 0.00093 -2.15569 D31 -0.99356 0.00000 0.00000 0.00105 0.00105 -0.99252 D32 -3.10832 0.00002 0.00000 0.00145 0.00145 -3.10688 D33 1.12913 0.00003 0.00000 0.00104 0.00104 1.13018 D34 3.04353 -0.00002 0.00000 -0.00004 -0.00004 3.04348 D35 0.92877 0.00000 0.00000 0.00036 0.00035 0.92912 D36 -1.11696 0.00000 0.00000 -0.00004 -0.00005 -1.11701 D37 1.00573 -0.00003 0.00000 -0.00026 -0.00026 1.00547 D38 -1.10903 -0.00001 0.00000 0.00014 0.00014 -1.10889 D39 3.12843 0.00000 0.00000 -0.00027 -0.00026 3.12816 D40 0.00215 -0.00004 0.00000 -0.00613 -0.00613 -0.00397 D41 2.89474 -0.00003 0.00000 -0.00442 -0.00442 2.89031 D42 -2.89216 -0.00002 0.00000 -0.00343 -0.00343 -2.89558 D43 0.00043 -0.00001 0.00000 -0.00172 -0.00172 -0.00130 D44 -1.15174 0.00004 0.00000 0.00067 0.00067 -1.15108 D45 -2.98472 -0.00001 0.00000 -0.00257 -0.00257 -2.98729 D46 0.57715 0.00001 0.00000 0.00410 0.00410 0.58125 D47 1.74165 0.00002 0.00000 -0.00202 -0.00202 1.73963 D48 -0.09132 -0.00003 0.00000 -0.00526 -0.00526 -0.09658 D49 -2.81264 -0.00001 0.00000 0.00141 0.00141 -2.81122 D50 1.15245 0.00003 0.00000 0.00086 0.00086 1.15330 D51 2.98928 0.00000 0.00000 -0.00226 -0.00226 2.98702 D52 -0.58537 0.00004 0.00000 0.00453 0.00453 -0.58084 D53 -1.73916 0.00003 0.00000 -0.00084 -0.00084 -1.74000 D54 0.09767 -0.00001 0.00000 -0.00396 -0.00396 0.09371 D55 2.80621 0.00003 0.00000 0.00283 0.00283 2.80904 D56 -1.20944 -0.00002 0.00000 0.00345 0.00345 -1.20599 D57 0.96559 -0.00001 0.00000 0.00408 0.00407 0.96966 D58 2.96553 -0.00001 0.00000 0.00394 0.00394 2.96946 D59 0.55925 -0.00003 0.00000 -0.00107 -0.00107 0.55818 D60 2.73427 -0.00001 0.00000 -0.00045 -0.00045 2.73383 D61 -1.54897 -0.00002 0.00000 -0.00058 -0.00059 -1.54956 D62 -3.00278 0.00001 0.00000 0.00547 0.00547 -2.99731 D63 -0.82776 0.00002 0.00000 0.00610 0.00610 -0.82166 D64 1.17218 0.00002 0.00000 0.00596 0.00596 1.17814 D65 -2.95687 -0.00002 0.00000 0.00403 0.00403 -2.95285 D66 -0.95742 -0.00002 0.00000 0.00413 0.00413 -0.95329 D67 1.21768 -0.00003 0.00000 0.00343 0.00343 1.22110 D68 1.56637 0.00001 0.00000 -0.00008 -0.00008 1.56629 D69 -2.71736 0.00001 0.00000 0.00003 0.00003 -2.71734 D70 -0.54227 0.00000 0.00000 -0.00068 -0.00068 -0.54295 D71 -1.16715 0.00003 0.00000 0.00635 0.00635 -1.16080 D72 0.83230 0.00003 0.00000 0.00645 0.00645 0.83876 D73 3.00740 0.00002 0.00000 0.00575 0.00575 3.01315 D74 -0.01001 0.00002 0.00000 -0.00059 -0.00059 -0.01061 D75 -2.17765 0.00001 0.00000 -0.00139 -0.00139 -2.17903 D76 2.08644 0.00001 0.00000 -0.00093 -0.00093 2.08551 D77 -2.10801 0.00002 0.00000 -0.00097 -0.00097 -2.10897 D78 2.00755 0.00001 0.00000 -0.00177 -0.00177 2.00578 D79 -0.01155 0.00001 0.00000 -0.00130 -0.00130 -0.01286 D80 2.15723 0.00001 0.00000 -0.00145 -0.00145 2.15578 D81 -0.01040 0.00000 0.00000 -0.00225 -0.00225 -0.01265 D82 -2.02950 0.00000 0.00000 -0.00179 -0.00179 -2.03129 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008023 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-3.684948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449455 1.005555 -0.153817 2 6 0 -2.311494 1.703211 -1.197138 3 6 0 -2.311379 0.319848 -1.203876 4 1 0 -0.155344 0.999767 0.899507 5 1 0 -2.637647 2.360936 -1.991204 6 1 0 -2.642708 -0.331577 -2.000834 7 1 0 0.442016 1.008517 -0.805801 8 8 0 -1.246828 -0.137178 -0.431128 9 8 0 -1.245910 2.151280 -0.419485 10 6 0 -3.813957 1.712186 1.201870 11 6 0 -3.811170 0.300725 1.200070 12 6 0 -4.135006 -0.359095 0.029074 13 6 0 -4.135883 2.373713 0.030795 14 1 0 -3.348576 2.251724 2.022858 15 1 0 -3.342549 -0.238996 2.019155 16 1 0 -3.995548 -1.437632 -0.025612 17 1 0 -4.000455 3.453029 -0.019840 18 6 0 -5.140939 1.786494 -0.938420 19 1 0 -6.138625 2.151981 -0.658912 20 1 0 -4.962428 2.175502 -1.949982 21 6 0 -5.146101 0.228868 -0.933138 22 1 0 -4.983001 -0.167994 -1.944108 23 1 0 -6.142741 -0.127610 -0.638288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245535 0.000000 3 C 2.244901 1.383379 0.000000 4 H 1.093630 3.088646 3.087880 0.000000 5 H 3.162472 1.081443 2.211871 4.046087 0.000000 6 H 3.163819 2.212688 1.081330 4.046163 2.692534 7 H 1.104452 2.866629 2.865993 1.806929 3.566307 8 O 1.420755 2.259937 1.392581 2.062662 3.257113 9 O 1.420424 1.393191 2.259345 2.062779 2.109785 10 C 3.695549 2.830674 3.159740 3.739574 3.464145 11 C 3.692008 3.156358 2.833495 3.734175 3.975657 12 C 3.934336 3.013618 2.303637 4.294400 3.704345 13 C 3.936456 2.299084 3.011907 4.299661 2.516615 14 H 3.833504 3.427066 3.901248 3.609161 4.077995 15 H 3.826318 3.896124 3.429803 3.598114 4.831098 16 H 4.308175 3.751454 2.704342 4.641544 4.487378 17 H 4.314821 2.701941 3.751232 4.652803 2.633664 18 C 4.820320 2.842469 3.198112 5.371506 2.775753 19 H 5.825467 3.890760 4.278026 6.289350 3.751734 20 H 4.996190 2.795942 3.320872 5.710517 2.332529 21 C 4.823802 3.205991 2.849074 5.372200 3.457970 22 H 5.013521 3.346090 2.814870 5.723293 3.449403 23 H 5.825142 4.282835 3.898646 6.283687 4.506542 6 7 8 9 10 6 H 0.000000 7 H 3.569241 0.000000 8 O 2.109561 2.074896 0.000000 9 O 3.258265 2.074667 2.288488 0.000000 10 C 3.975689 4.758067 3.560475 3.068626 0.000000 11 C 3.465673 4.755427 3.070573 3.553600 1.411464 12 C 2.519570 4.849383 2.933020 3.853579 2.401818 13 C 3.698064 4.849826 3.855462 2.933287 1.382994 14 H 4.833403 4.890344 4.018240 3.224335 1.087061 15 H 4.081502 4.884629 3.225880 4.007029 2.167323 16 H 2.637240 5.126824 3.067750 4.538275 3.385416 17 H 4.482304 5.131172 4.543260 3.072749 2.134922 18 C 3.443269 5.638459 4.372866 3.946342 2.519374 19 H 4.493355 6.680863 5.405720 4.898570 3.009986 20 H 3.416011 5.646152 4.632612 4.019393 3.386417 21 C 2.778677 5.643680 3.948459 4.378470 2.921147 22 H 2.346688 5.666633 4.031010 4.655036 3.846936 23 H 3.761431 6.684151 4.900303 5.405569 3.492029 11 12 13 14 15 11 C 0.000000 12 C 1.382557 0.000000 13 C 2.402066 2.732809 0.000000 14 H 2.167342 3.377873 2.145472 0.000000 15 H 1.087108 2.145422 3.377751 2.490730 0.000000 16 H 2.134989 1.088890 3.814345 4.269210 2.458497 17 H 3.385414 3.814812 1.088957 2.457783 4.268652 18 C 2.923855 2.559589 1.514708 3.492588 4.010494 19 H 3.507137 3.285318 2.129750 3.871203 4.550478 20 H 3.842267 3.320463 2.155445 4.288798 4.920148 21 C 2.517494 1.514551 2.559310 4.007612 3.491093 22 H 3.388028 2.156168 3.328381 4.925768 4.289938 23 H 2.999875 2.128370 3.275937 4.533242 3.862057 16 17 18 19 20 16 H 0.000000 17 H 4.890667 0.000000 18 C 3.541204 2.218520 0.000000 19 H 4.228377 2.583198 1.098673 0.000000 20 H 4.206281 2.506574 1.098386 1.746669 0.000000 21 C 2.219143 3.541445 1.557644 2.181437 2.203882 22 H 2.503532 4.216635 2.203718 2.893005 2.343594 23 H 2.588816 4.218156 2.181165 2.279688 2.901380 21 22 23 21 C 0.000000 22 H 1.098253 0.000000 23 H 1.098774 1.746938 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 2.586807 -0.001848 0.209804 2 6 0 0.755670 0.693690 -0.888189 3 6 0 0.755972 -0.689683 -0.892242 4 1 0 2.850386 -0.005582 1.271190 5 1 0 0.452580 1.349860 -1.692612 6 1 0 0.447787 -1.342666 -1.697170 7 1 0 3.496731 -0.000103 -0.416175 8 8 0 1.797769 -1.145157 -0.088199 9 8 0 1.798360 1.143319 -0.080965 10 6 0 -0.815428 0.707232 1.466420 11 6 0 -0.812597 -0.704230 1.467434 12 6 0 -1.102493 -1.366332 0.288857 13 6 0 -1.103407 1.366474 0.285260 14 1 0 -0.373941 1.248382 2.299455 15 1 0 -0.367821 -1.242340 2.300751 16 1 0 -0.961519 -2.444966 0.240309 17 1 0 -0.966570 2.445697 0.236466 18 6 0 -2.080065 0.777328 -0.711428 19 1 0 -3.085403 1.143304 -0.461549 20 1 0 -1.872423 1.164387 -1.718167 21 6 0 -2.085384 -0.780285 -0.703281 22 1 0 -1.893166 -1.179095 -1.708350 23 1 0 -3.090123 -1.136243 -0.436638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529278 0.9988318 0.9273034 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0982243690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001411 -0.000130 0.000735 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490584399 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.000013991 -0.000060631 -0.000102606 2 6 0.000337447 -0.000033068 -0.000045109 3 6 -0.000139134 0.000026138 0.000082349 4 1 -0.000002649 0.000025102 -0.000007666 5 1 -0.000045988 0.000007675 0.000030751 6 1 0.000044775 0.000020581 -0.000032819 7 1 0.000040853 -0.000021697 0.000016353 8 8 0.000006222 0.000034148 0.000036407 9 8 -0.000244370 0.000004301 0.000020259 10 6 -0.000006336 0.000031242 -0.000118502 11 6 0.000031170 0.000026050 0.000088755 12 6 0.000031237 -0.000015164 -0.000080883 13 6 -0.000037041 -0.000016783 0.000111833 14 1 -0.000004174 0.000005233 0.000007958 15 1 0.000000085 0.000006579 -0.000005766 16 1 -0.000035529 -0.000010552 0.000024516 17 1 0.000035948 -0.000008452 -0.000013791 18 6 0.000049731 -0.000001819 -0.000008495 19 1 -0.000003168 -0.000005011 0.000030459 20 1 -0.000029506 0.000003572 -0.000001211 21 6 -0.000051144 -0.000011304 0.000009182 22 1 0.000033289 0.000002294 -0.000004252 23 1 0.000002273 -0.000008435 -0.000037724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337447 RMS 0.000064907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178897 RMS 0.000023527 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00040 0.00329 0.00378 0.00534 Eigenvalues --- 0.01347 0.01443 0.01497 0.01602 0.02303 Eigenvalues --- 0.02390 0.02530 0.02834 0.03216 0.03541 Eigenvalues --- 0.03626 0.04080 0.04362 0.04651 0.05187 Eigenvalues --- 0.05191 0.05475 0.07200 0.07202 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09469 Eigenvalues --- 0.09549 0.10133 0.10658 0.10971 0.11803 Eigenvalues --- 0.11867 0.12646 0.14570 0.18601 0.18984 Eigenvalues --- 0.23139 0.25513 0.25813 0.25893 0.28657 Eigenvalues --- 0.29234 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31975 0.32748 0.33969 0.35264 0.35276 Eigenvalues --- 0.35975 0.36065 0.37326 0.38793 0.39097 Eigenvalues --- 0.41577 0.41596 0.43840 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56184 0.56153 -0.17539 0.17378 0.15694 D17 R5 D46 D52 D70 1 -0.15588 -0.12382 -0.11785 0.11744 0.11310 RFO step: Lambda0=1.031406963D-08 Lambda=-3.86437738D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529218 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06666 -0.00001 0.00000 -0.00003 -0.00003 2.06663 R2 2.08711 0.00002 0.00000 0.00003 0.00003 2.08714 R3 2.68484 -0.00005 0.00000 0.00009 0.00009 2.68493 R4 2.68421 0.00003 0.00000 -0.00011 -0.00010 2.68411 R5 2.61421 -0.00004 0.00000 0.00000 0.00000 2.61421 R6 2.04363 0.00000 0.00000 -0.00012 -0.00012 2.04351 R7 2.63275 -0.00018 0.00000 -0.00052 -0.00052 2.63223 R8 4.34464 0.00001 0.00000 0.00390 0.00390 4.34854 R9 2.04342 0.00000 0.00000 0.00012 0.00012 2.04354 R10 2.63160 -0.00002 0.00000 0.00013 0.00013 2.63172 R11 4.35324 -0.00001 0.00000 -0.00365 -0.00365 4.34960 R12 2.66728 0.00000 0.00000 -0.00001 -0.00001 2.66727 R13 2.61348 -0.00009 0.00000 -0.00037 -0.00037 2.61311 R14 2.05425 0.00001 0.00000 0.00005 0.00005 2.05429 R15 2.61265 0.00007 0.00000 0.00038 0.00038 2.61303 R16 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R17 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R18 2.86209 0.00000 0.00000 0.00013 0.00013 2.86222 R19 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R20 2.86238 0.00000 0.00000 -0.00011 -0.00011 2.86228 R21 2.07619 0.00001 0.00000 0.00009 0.00009 2.07628 R22 2.07565 0.00000 0.00000 -0.00013 -0.00013 2.07552 R23 2.94352 0.00000 0.00000 -0.00001 -0.00001 2.94351 R24 2.07540 0.00001 0.00000 0.00014 0.00014 2.07554 R25 2.07638 -0.00001 0.00000 -0.00009 -0.00009 2.07629 A1 1.92998 -0.00002 0.00000 -0.00010 -0.00010 1.92988 A2 1.91205 0.00000 0.00000 -0.00006 -0.00006 1.91199 A3 1.91262 -0.00003 0.00000 -0.00010 -0.00010 1.91252 A4 1.91765 0.00001 0.00000 0.00019 0.00019 1.91784 A5 1.91773 0.00004 0.00000 0.00003 0.00003 1.91776 A6 1.87294 0.00000 0.00000 0.00004 0.00004 1.87298 A7 2.22010 0.00000 0.00000 0.00092 0.00092 2.22102 A8 1.90103 0.00004 0.00000 0.00060 0.00060 1.90163 A9 1.86952 -0.00001 0.00000 -0.00096 -0.00097 1.86855 A10 2.03188 -0.00001 0.00000 0.00027 0.00027 2.03215 A11 1.54627 0.00000 0.00000 -0.00062 -0.00062 1.54565 A12 1.78750 -0.00005 0.00000 -0.00186 -0.00186 1.78565 A13 2.22180 -0.00001 0.00000 -0.00097 -0.00098 2.22082 A14 1.90238 -0.00001 0.00000 -0.00053 -0.00053 1.90186 A15 1.86717 0.00002 0.00000 0.00097 0.00096 1.86813 A16 2.03252 0.00001 0.00000 -0.00029 -0.00030 2.03223 A17 1.54514 0.00001 0.00000 0.00030 0.00030 1.54544 A18 1.78384 -0.00002 0.00000 0.00229 0.00229 1.78613 A19 1.84770 -0.00003 0.00000 0.00002 0.00002 1.84772 A20 1.84819 -0.00001 0.00000 -0.00022 -0.00022 1.84797 A21 2.06884 0.00003 0.00000 0.00005 0.00005 2.06889 A22 2.09029 -0.00001 0.00000 0.00001 0.00001 2.09030 A23 2.09642 -0.00001 0.00000 0.00032 0.00033 2.09675 A24 2.06902 -0.00003 0.00000 -0.00004 -0.00004 2.06898 A25 2.09020 0.00001 0.00000 0.00001 0.00001 2.09021 A26 2.09692 0.00002 0.00000 -0.00027 -0.00026 2.09666 A27 1.69838 -0.00002 0.00000 0.00024 0.00025 1.69863 A28 1.73519 0.00002 0.00000 0.00124 0.00124 1.73643 A29 1.64490 0.00001 0.00000 -0.00123 -0.00124 1.64366 A30 2.07744 0.00000 0.00000 -0.00046 -0.00046 2.07698 A31 2.10504 0.00000 0.00000 0.00107 0.00106 2.10610 A32 2.02429 -0.00001 0.00000 -0.00070 -0.00069 2.02361 A33 1.69919 0.00000 0.00000 -0.00009 -0.00008 1.69911 A34 1.73710 -0.00001 0.00000 -0.00136 -0.00136 1.73574 A35 1.64258 0.00000 0.00000 0.00123 0.00122 1.64379 A36 2.07661 -0.00001 0.00000 0.00051 0.00051 2.07712 A37 2.10695 0.00001 0.00000 -0.00111 -0.00111 2.10584 A38 2.02307 0.00000 0.00000 0.00067 0.00068 2.02375 A39 1.88682 -0.00001 0.00000 -0.00090 -0.00089 1.88593 A40 1.92213 0.00000 0.00000 0.00065 0.00066 1.92279 A41 1.96893 0.00002 0.00000 0.00027 0.00025 1.96919 A42 1.83803 0.00000 0.00000 0.00025 0.00025 1.83827 A43 1.90581 0.00000 0.00000 -0.00025 -0.00024 1.90557 A44 1.93673 -0.00001 0.00000 -0.00007 -0.00006 1.93667 A45 1.96942 -0.00002 0.00000 -0.00020 -0.00022 1.96919 A46 1.92346 0.00000 0.00000 -0.00065 -0.00064 1.92281 A47 1.88505 0.00001 0.00000 0.00087 0.00087 1.88592 A48 1.93664 0.00001 0.00000 0.00007 0.00008 1.93672 A49 1.90535 0.00001 0.00000 0.00019 0.00019 1.90554 A50 1.83847 -0.00001 0.00000 -0.00024 -0.00024 1.83822 D1 2.37086 -0.00002 0.00000 0.00042 0.00042 2.37128 D2 -1.78879 -0.00004 0.00000 0.00038 0.00038 -1.78842 D3 0.29566 0.00002 0.00000 0.00055 0.00055 0.29621 D4 -2.37046 -0.00002 0.00000 0.00017 0.00017 -2.37029 D5 1.78878 -0.00001 0.00000 0.00034 0.00034 1.78912 D6 -0.29562 -0.00004 0.00000 0.00007 0.00007 -0.29555 D7 -0.00722 0.00005 0.00000 0.00808 0.00808 0.00086 D8 2.58833 0.00003 0.00000 0.00447 0.00447 2.59280 D9 -1.77826 0.00002 0.00000 0.00732 0.00733 -1.77093 D10 -2.59536 -0.00001 0.00000 0.00454 0.00454 -2.59082 D11 0.00019 -0.00003 0.00000 0.00093 0.00093 0.00112 D12 1.91678 -0.00004 0.00000 0.00379 0.00379 1.92057 D13 1.76651 0.00004 0.00000 0.00687 0.00687 1.77338 D14 -1.92113 0.00002 0.00000 0.00326 0.00326 -1.91787 D15 -0.00453 0.00000 0.00000 0.00612 0.00612 0.00158 D16 0.18348 0.00004 0.00000 -0.00059 -0.00059 0.18289 D17 -2.47166 -0.00001 0.00000 -0.00392 -0.00392 -2.47558 D18 2.15930 0.00002 0.00000 -0.00232 -0.00232 2.15697 D19 1.00028 0.00001 0.00000 -0.00532 -0.00532 0.99496 D20 3.11447 0.00000 0.00000 -0.00516 -0.00515 3.10931 D21 -1.12404 0.00001 0.00000 -0.00442 -0.00441 -1.12845 D22 -3.03661 0.00001 0.00000 -0.00478 -0.00478 -3.04139 D23 -0.92242 0.00000 0.00000 -0.00462 -0.00462 -0.92704 D24 1.12225 0.00000 0.00000 -0.00387 -0.00387 1.11838 D25 -0.99870 0.00000 0.00000 -0.00480 -0.00480 -1.00350 D26 1.11549 -0.00001 0.00000 -0.00464 -0.00464 1.11085 D27 -3.12302 -0.00001 0.00000 -0.00390 -0.00389 -3.12691 D28 -0.18372 0.00000 0.00000 -0.00088 -0.00088 -0.18460 D29 2.47829 -0.00002 0.00000 -0.00428 -0.00428 2.47401 D30 -2.15569 -0.00001 0.00000 -0.00283 -0.00283 -2.15852 D31 -0.99252 0.00000 0.00000 -0.00524 -0.00524 -0.99776 D32 -3.10688 0.00000 0.00000 -0.00513 -0.00514 -3.11202 D33 1.13018 0.00001 0.00000 -0.00435 -0.00436 1.12581 D34 3.04348 0.00001 0.00000 -0.00452 -0.00452 3.03896 D35 0.92912 0.00001 0.00000 -0.00441 -0.00441 0.92471 D36 -1.11701 0.00001 0.00000 -0.00363 -0.00364 -1.12065 D37 1.00547 0.00000 0.00000 -0.00447 -0.00447 1.00100 D38 -1.10889 0.00000 0.00000 -0.00436 -0.00436 -1.11325 D39 3.12816 0.00000 0.00000 -0.00358 -0.00359 3.12458 D40 -0.00397 0.00000 0.00000 0.00461 0.00461 0.00064 D41 2.89031 0.00000 0.00000 0.00327 0.00327 2.89358 D42 -2.89558 0.00000 0.00000 0.00286 0.00286 -2.89272 D43 -0.00130 0.00000 0.00000 0.00152 0.00152 0.00023 D44 -1.15108 -0.00001 0.00000 -0.00135 -0.00135 -1.15243 D45 -2.98729 0.00001 0.00000 0.00016 0.00016 -2.98713 D46 0.58125 -0.00001 0.00000 -0.00020 -0.00021 0.58104 D47 1.73963 0.00000 0.00000 0.00035 0.00036 1.73999 D48 -0.09658 0.00001 0.00000 0.00186 0.00186 -0.09472 D49 -2.81122 0.00000 0.00000 0.00150 0.00150 -2.80973 D50 1.15330 0.00000 0.00000 -0.00143 -0.00143 1.15188 D51 2.98702 0.00001 0.00000 0.00005 0.00005 2.98706 D52 -0.58084 0.00000 0.00000 -0.00036 -0.00035 -0.58119 D53 -1.74000 0.00000 0.00000 -0.00012 -0.00012 -1.74013 D54 0.09371 0.00001 0.00000 0.00135 0.00135 0.09506 D55 2.80904 0.00000 0.00000 0.00095 0.00095 2.80999 D56 -1.20599 0.00001 0.00000 -0.00837 -0.00837 -1.21435 D57 0.96966 0.00000 0.00000 -0.00892 -0.00892 0.96074 D58 2.96946 0.00000 0.00000 -0.00907 -0.00907 2.96039 D59 0.55818 -0.00001 0.00000 -0.00864 -0.00864 0.54954 D60 2.73383 -0.00001 0.00000 -0.00919 -0.00920 2.72463 D61 -1.54956 -0.00001 0.00000 -0.00934 -0.00934 -1.55890 D62 -2.99731 -0.00002 0.00000 -0.00900 -0.00900 -3.00631 D63 -0.82166 -0.00002 0.00000 -0.00955 -0.00955 -0.83122 D64 1.17814 -0.00002 0.00000 -0.00970 -0.00970 1.16844 D65 -2.95285 0.00000 0.00000 -0.00908 -0.00908 -2.96193 D66 -0.95329 -0.00001 0.00000 -0.00893 -0.00893 -0.96222 D67 1.22110 0.00000 0.00000 -0.00832 -0.00833 1.21278 D68 1.56629 0.00000 0.00000 -0.00953 -0.00953 1.55676 D69 -2.71734 0.00000 0.00000 -0.00938 -0.00938 -2.72671 D70 -0.54295 0.00000 0.00000 -0.00877 -0.00877 -0.55172 D71 -1.16080 -0.00001 0.00000 -0.00986 -0.00986 -1.17066 D72 0.83876 -0.00002 0.00000 -0.00971 -0.00971 0.82905 D73 3.01315 -0.00001 0.00000 -0.00910 -0.00910 3.00404 D74 -0.01061 0.00000 0.00000 0.01215 0.01215 0.00154 D75 -2.17903 0.00001 0.00000 0.01310 0.01310 -2.16593 D76 2.08551 0.00001 0.00000 0.01324 0.01324 2.09875 D77 -2.10897 0.00001 0.00000 0.01327 0.01327 -2.09570 D78 2.00578 0.00002 0.00000 0.01423 0.01423 2.02002 D79 -0.01286 0.00001 0.00000 0.01437 0.01437 0.00151 D80 2.15578 0.00001 0.00000 0.01316 0.01315 2.16893 D81 -0.01265 0.00002 0.00000 0.01411 0.01411 0.00146 D82 -2.03129 0.00002 0.00000 0.01425 0.01425 -2.01704 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.024439 0.001800 NO RMS Displacement 0.005292 0.001200 NO Predicted change in Energy=-1.934759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449200 1.007870 -0.154212 2 6 0 -2.311432 1.699460 -1.200253 3 6 0 -2.311203 0.316082 -1.200367 4 1 0 -0.154780 1.007871 0.899024 5 1 0 -2.640722 2.354097 -1.995488 6 1 0 -2.639645 -0.338375 -1.996119 7 1 0 0.442154 1.007457 -0.806387 8 8 0 -1.246596 -0.136480 -0.424953 9 8 0 -1.245816 2.152036 -0.425752 10 6 0 -3.812070 1.712086 1.201765 11 6 0 -3.813593 0.300630 1.200452 12 6 0 -4.136587 -0.358650 0.028684 13 6 0 -4.134411 2.374154 0.031339 14 1 0 -3.344725 2.250505 2.022404 15 1 0 -3.347574 -0.240238 2.020236 16 1 0 -4.000172 -1.437670 -0.024845 17 1 0 -3.995835 3.452979 -0.020480 18 6 0 -5.143289 1.788294 -0.934632 19 1 0 -6.140202 2.149089 -0.646230 20 1 0 -4.973028 2.182736 -1.945438 21 6 0 -5.143669 0.230657 -0.937017 22 1 0 -4.972123 -0.160834 -1.948765 23 1 0 -6.141210 -0.130500 -0.651221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245085 0.000000 3 C 2.245010 1.383378 0.000000 4 H 1.093613 3.088107 3.088070 0.000000 5 H 3.163131 1.081379 2.212308 4.046039 0.000000 6 H 3.162760 2.212215 1.081392 4.045836 2.692472 7 H 1.104465 2.866397 2.866042 1.806864 3.568126 8 O 1.420803 2.259567 1.392647 2.062648 3.257782 9 O 1.420369 1.392916 2.259603 2.062645 2.109660 10 C 3.693710 2.832272 3.157794 3.736756 3.465063 11 C 3.695192 3.158575 2.832198 3.738711 3.975725 12 C 3.936706 3.012855 2.301707 4.298798 3.700525 13 C 3.934710 2.301148 3.012780 4.296169 2.517844 14 H 3.829604 3.428829 3.898258 3.603036 4.080418 15 H 3.832306 3.899688 3.428679 3.606775 4.832831 16 H 4.313561 3.751668 2.703723 4.649865 4.484311 17 H 4.309880 2.702574 3.751032 4.645185 2.635248 18 C 4.822094 2.845674 3.202926 5.371832 2.776399 19 H 5.825116 3.894688 4.281147 6.286133 3.756180 20 H 5.005380 2.805878 3.335392 5.717236 2.339129 21 C 4.822332 3.201288 2.845964 5.372534 3.448783 22 H 5.004311 3.331703 2.805003 5.716867 3.429650 23 H 5.825967 4.279883 3.894862 6.287805 4.498189 6 7 8 9 10 6 H 0.000000 7 H 3.567101 0.000000 8 O 2.109481 2.075081 0.000000 9 O 3.257447 2.074653 2.288517 0.000000 10 C 3.975605 4.756847 3.555990 3.070509 0.000000 11 C 3.464758 4.757981 3.069605 3.558894 1.411458 12 C 2.518149 4.850614 2.933802 3.855725 2.401953 13 C 3.701719 4.849184 3.853694 2.932959 1.382799 14 H 4.831973 4.887502 4.011159 3.226234 1.087086 15 H 4.079449 4.889639 3.225495 4.015373 2.167307 16 H 2.635414 5.130664 3.071703 4.542378 3.385398 17 H 4.485171 5.127765 4.539397 3.069088 2.135031 18 C 3.452204 5.641217 4.375928 3.947350 2.518361 19 H 4.501509 6.682544 5.405569 4.899351 3.004373 20 H 3.435585 5.657112 4.645098 4.025233 3.387362 21 C 2.777702 5.641090 3.947680 4.375655 2.922700 22 H 2.339705 5.655469 4.025189 4.642662 3.844397 23 H 3.756717 6.682792 4.899845 5.406080 3.500510 11 12 13 14 15 11 C 0.000000 12 C 1.382757 0.000000 13 C 2.401927 2.732807 0.000000 14 H 2.167361 3.377819 2.145515 0.000000 15 H 1.087087 2.145424 3.377850 2.490746 0.000000 16 H 2.134913 1.088926 3.814601 4.268897 2.458065 17 H 3.385438 3.814544 1.088922 2.458305 4.269030 18 C 2.922297 2.559453 1.514651 3.491781 4.008838 19 H 3.498592 3.280052 2.129074 3.866082 4.540672 20 H 3.844897 3.324971 2.155822 4.289491 4.923360 21 C 2.518486 1.514620 2.559472 4.009259 3.491854 22 H 3.387138 2.155819 3.323964 4.922719 4.289339 23 H 3.005390 2.129046 3.281223 4.542883 3.866927 16 17 18 19 20 16 H 0.000000 17 H 4.890653 0.000000 18 C 3.541367 2.218896 0.000000 19 H 4.222641 2.586504 1.098720 0.000000 20 H 4.212181 2.504773 1.098318 1.746817 0.000000 21 C 2.218774 3.541317 1.557639 2.181289 2.203780 22 H 2.505288 4.210827 2.203829 2.897715 2.343573 23 H 2.585553 4.223954 2.181270 2.279595 2.896672 21 22 23 21 C 0.000000 22 H 1.098329 0.000000 23 H 1.098728 1.746799 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 2.587027 -0.000011 0.209696 2 6 0 0.755880 0.691940 -0.889628 3 6 0 0.756146 -0.691438 -0.890245 4 1 0 2.850795 -0.000395 1.271023 5 1 0 0.449763 1.346867 -1.693832 6 1 0 0.450923 -1.345605 -1.695425 7 1 0 3.496910 -0.000171 -0.416369 8 8 0 1.797841 -1.144272 -0.084467 9 8 0 1.798589 1.144244 -0.084398 10 6 0 -0.813750 0.703658 1.467889 11 6 0 -0.815200 -0.707797 1.466012 12 6 0 -1.104079 -1.366649 0.285131 13 6 0 -1.102047 1.366154 0.288856 14 1 0 -0.370401 1.241780 2.301928 15 1 0 -0.373125 -1.248962 2.298759 16 1 0 -0.966144 -2.445647 0.235180 17 1 0 -0.962053 2.445000 0.241474 18 6 0 -2.082488 0.780638 -0.706168 19 1 0 -3.087351 1.141313 -0.446649 20 1 0 -1.883010 1.175456 -1.711468 21 6 0 -2.082761 -0.776999 -0.709137 22 1 0 -1.881952 -1.168113 -1.715632 23 1 0 -3.088158 -1.138275 -0.452508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529187 0.9987254 0.9272081 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0879682948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000796 0.000057 0.000051 Ang= -0.09 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=164757679. 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) = -500.490586096 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000022088 -0.000134657 -0.000039086 2 6 0.000109537 -0.000033638 0.000010544 3 6 -0.000036108 0.000031324 -0.000082596 4 1 0.000005089 0.000013068 0.000003491 5 1 0.000019089 -0.000012677 -0.000014981 6 1 -0.000029049 0.000003692 0.000006287 7 1 0.000021653 -0.000019369 0.000002911 8 8 0.000029249 0.000097346 0.000064679 9 8 -0.000179398 0.000059188 0.000041022 10 6 -0.000016497 0.000020144 -0.000029081 11 6 0.000029046 -0.000000482 0.000003421 12 6 -0.000014392 -0.000012845 0.000022841 13 6 0.000015341 -0.000015411 0.000013729 14 1 0.000004746 -0.000002411 -0.000002404 15 1 0.000006202 0.000000179 -0.000004835 16 1 0.000004086 -0.000001711 0.000001530 17 1 -0.000010848 0.000000870 0.000015271 18 6 0.000011260 0.000015277 -0.000001131 19 1 0.000000784 0.000006589 0.000000131 20 1 -0.000000507 -0.000002148 -0.000001111 21 6 -0.000000097 -0.000006864 -0.000002620 22 1 0.000005646 -0.000002196 -0.000000158 23 1 0.000003078 -0.000003266 -0.000007855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179398 RMS 0.000038463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090551 RMS 0.000016534 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00058 0.00315 0.00348 0.00538 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02401 0.02532 0.02833 0.03216 0.03538 Eigenvalues --- 0.03626 0.04080 0.04362 0.04646 0.05187 Eigenvalues --- 0.05191 0.05475 0.07191 0.07202 0.07505 Eigenvalues --- 0.07543 0.07950 0.08524 0.09194 0.09480 Eigenvalues --- 0.09557 0.10151 0.10659 0.10973 0.11803 Eigenvalues --- 0.11867 0.12651 0.14570 0.18601 0.18983 Eigenvalues --- 0.23139 0.25513 0.25826 0.25894 0.28658 Eigenvalues --- 0.29240 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31978 0.32750 0.33972 0.35264 0.35276 Eigenvalues --- 0.35975 0.36066 0.37338 0.38793 0.39099 Eigenvalues --- 0.41578 0.41598 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56242 -0.56091 0.17502 -0.17406 -0.15738 D17 R5 D52 D46 D59 1 0.15649 0.12382 -0.11779 0.11741 0.11199 RFO step: Lambda0=8.848302570D-09 Lambda=-8.13832082D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092007 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06663 0.00000 0.00000 -0.00004 -0.00004 2.06659 R2 2.08714 0.00002 0.00000 0.00009 0.00009 2.08722 R3 2.68493 -0.00008 0.00000 -0.00067 -0.00067 2.68426 R4 2.68411 0.00009 0.00000 0.00055 0.00055 2.68466 R5 2.61421 -0.00005 0.00000 0.00000 0.00000 2.61420 R6 2.04351 0.00000 0.00000 0.00006 0.00006 2.04357 R7 2.63223 -0.00007 0.00000 -0.00014 -0.00014 2.63209 R8 4.34854 0.00000 0.00000 -0.00130 -0.00130 4.34724 R9 2.04354 0.00000 0.00000 -0.00002 -0.00002 2.04351 R10 2.63172 0.00002 0.00000 0.00035 0.00035 2.63207 R11 4.34960 -0.00002 0.00000 0.00039 0.00039 4.34998 R12 2.66727 0.00000 0.00000 -0.00002 -0.00002 2.66725 R13 2.61311 -0.00003 0.00000 0.00000 0.00000 2.61311 R14 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R15 2.61303 0.00000 0.00000 -0.00003 -0.00003 2.61300 R16 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R19 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R20 2.86228 -0.00001 0.00000 -0.00003 -0.00003 2.86225 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R23 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R24 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.92988 -0.00001 0.00000 0.00007 0.00007 1.92995 A2 1.91199 0.00001 0.00000 0.00036 0.00036 1.91236 A3 1.91252 -0.00001 0.00000 -0.00040 -0.00040 1.91211 A4 1.91784 0.00000 0.00000 0.00002 0.00002 1.91786 A5 1.91776 0.00003 0.00000 0.00021 0.00021 1.91797 A6 1.87298 -0.00003 0.00000 -0.00027 -0.00028 1.87271 A7 2.22102 -0.00001 0.00000 -0.00038 -0.00038 2.22064 A8 1.90163 0.00003 0.00000 0.00000 0.00000 1.90163 A9 1.86855 -0.00001 0.00000 0.00014 0.00014 1.86869 A10 2.03215 0.00000 0.00000 0.00026 0.00026 2.03241 A11 1.54565 0.00002 0.00000 0.00064 0.00064 1.54630 A12 1.78565 -0.00005 0.00000 -0.00065 -0.00065 1.78500 A13 2.22082 0.00000 0.00000 0.00038 0.00038 2.22121 A14 1.90186 -0.00001 0.00000 -0.00024 -0.00025 1.90161 A15 1.86813 0.00002 0.00000 -0.00008 -0.00008 1.86805 A16 2.03223 0.00002 0.00000 0.00028 0.00028 2.03250 A17 1.54544 0.00000 0.00000 -0.00008 -0.00008 1.54536 A18 1.78613 -0.00003 0.00000 -0.00062 -0.00062 1.78552 A19 1.84772 0.00002 0.00000 -0.00015 -0.00015 1.84756 A20 1.84797 -0.00001 0.00000 -0.00052 -0.00052 1.84745 A21 2.06889 0.00001 0.00000 -0.00002 -0.00002 2.06887 A22 2.09030 0.00000 0.00000 -0.00007 -0.00007 2.09024 A23 2.09675 0.00000 0.00000 -0.00003 -0.00003 2.09672 A24 2.06898 -0.00001 0.00000 0.00002 0.00002 2.06900 A25 2.09021 0.00000 0.00000 0.00004 0.00004 2.09026 A26 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09665 A27 1.69863 -0.00001 0.00000 -0.00027 -0.00027 1.69836 A28 1.73643 0.00001 0.00000 -0.00013 -0.00013 1.73630 A29 1.64366 0.00000 0.00000 -0.00021 -0.00021 1.64345 A30 2.07698 0.00000 0.00000 0.00006 0.00006 2.07704 A31 2.10610 0.00001 0.00000 0.00010 0.00010 2.10621 A32 2.02361 0.00000 0.00000 0.00008 0.00008 2.02369 A33 1.69911 -0.00001 0.00000 -0.00017 -0.00017 1.69894 A34 1.73574 0.00001 0.00000 0.00032 0.00032 1.73606 A35 1.64379 0.00000 0.00000 0.00044 0.00044 1.64424 A36 2.07712 -0.00001 0.00000 -0.00019 -0.00019 2.07693 A37 2.10584 0.00001 0.00000 0.00002 0.00002 2.10586 A38 2.02375 0.00000 0.00000 -0.00007 -0.00007 2.02368 A39 1.88593 0.00000 0.00000 -0.00004 -0.00004 1.88589 A40 1.92279 0.00000 0.00000 0.00003 0.00003 1.92282 A41 1.96919 0.00000 0.00000 -0.00003 -0.00003 1.96916 A42 1.83827 0.00000 0.00000 0.00002 0.00002 1.83829 A43 1.90557 0.00000 0.00000 0.00003 0.00003 1.90560 A44 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A45 1.96919 -0.00001 0.00000 0.00000 0.00000 1.96919 A46 1.92281 0.00000 0.00000 -0.00010 -0.00010 1.92271 A47 1.88592 0.00000 0.00000 0.00010 0.00010 1.88603 A48 1.93672 0.00000 0.00000 -0.00002 -0.00002 1.93670 A49 1.90554 0.00000 0.00000 0.00006 0.00006 1.90560 A50 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 D1 2.37128 -0.00001 0.00000 0.00256 0.00256 2.37384 D2 -1.78842 -0.00001 0.00000 0.00290 0.00290 -1.78551 D3 0.29621 0.00002 0.00000 0.00300 0.00300 0.29921 D4 -2.37029 -0.00001 0.00000 -0.00366 -0.00365 -2.37394 D5 1.78912 -0.00001 0.00000 -0.00362 -0.00362 1.78550 D6 -0.29555 -0.00002 0.00000 -0.00360 -0.00360 -0.29915 D7 0.00086 -0.00001 0.00000 -0.00203 -0.00203 -0.00117 D8 2.59280 0.00001 0.00000 -0.00117 -0.00117 2.59163 D9 -1.77093 -0.00002 0.00000 -0.00203 -0.00203 -1.77297 D10 -2.59082 -0.00004 0.00000 -0.00191 -0.00191 -2.59273 D11 0.00112 -0.00002 0.00000 -0.00105 -0.00105 0.00007 D12 1.92057 -0.00005 0.00000 -0.00191 -0.00191 1.91867 D13 1.77338 0.00001 0.00000 -0.00123 -0.00123 1.77215 D14 -1.91787 0.00003 0.00000 -0.00037 -0.00037 -1.91824 D15 0.00158 -0.00001 0.00000 -0.00123 -0.00123 0.00035 D16 0.18289 0.00002 0.00000 0.00282 0.00282 0.18571 D17 -2.47558 0.00000 0.00000 0.00314 0.00314 -2.47244 D18 2.15697 0.00000 0.00000 0.00267 0.00267 2.15965 D19 0.99496 0.00001 0.00000 0.00120 0.00120 0.99616 D20 3.10931 0.00000 0.00000 0.00104 0.00104 3.11035 D21 -1.12845 0.00001 0.00000 0.00112 0.00112 -1.12733 D22 -3.04139 0.00000 0.00000 0.00106 0.00106 -3.04033 D23 -0.92704 -0.00001 0.00000 0.00090 0.00090 -0.92613 D24 1.11838 0.00000 0.00000 0.00098 0.00099 1.11937 D25 -1.00350 0.00000 0.00000 0.00143 0.00143 -1.00208 D26 1.11085 0.00000 0.00000 0.00127 0.00127 1.11212 D27 -3.12691 0.00000 0.00000 0.00135 0.00135 -3.12556 D28 -0.18460 -0.00001 0.00000 -0.00126 -0.00126 -0.18586 D29 2.47401 0.00000 0.00000 -0.00045 -0.00045 2.47356 D30 -2.15852 -0.00001 0.00000 -0.00079 -0.00079 -2.15931 D31 -0.99776 0.00001 0.00000 0.00102 0.00102 -0.99674 D32 -3.11202 0.00001 0.00000 0.00106 0.00106 -3.11095 D33 1.12581 0.00001 0.00000 0.00105 0.00105 1.12686 D34 3.03896 0.00000 0.00000 0.00067 0.00066 3.03963 D35 0.92471 0.00000 0.00000 0.00070 0.00070 0.92541 D36 -1.12065 0.00000 0.00000 0.00069 0.00069 -1.11996 D37 1.00100 -0.00002 0.00000 0.00045 0.00045 1.00146 D38 -1.11325 -0.00001 0.00000 0.00049 0.00049 -1.11276 D39 3.12458 -0.00001 0.00000 0.00047 0.00047 3.12505 D40 0.00064 -0.00001 0.00000 -0.00075 -0.00075 -0.00012 D41 2.89358 -0.00001 0.00000 -0.00053 -0.00053 2.89306 D42 -2.89272 0.00000 0.00000 -0.00026 -0.00026 -2.89298 D43 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D44 -1.15243 0.00000 0.00000 -0.00001 -0.00001 -1.15243 D45 -2.98713 0.00000 0.00000 -0.00023 -0.00023 -2.98736 D46 0.58104 0.00000 0.00000 0.00042 0.00042 0.58146 D47 1.73999 -0.00001 0.00000 -0.00051 -0.00051 1.73948 D48 -0.09472 0.00000 0.00000 -0.00074 -0.00074 -0.09545 D49 -2.80973 -0.00001 0.00000 -0.00009 -0.00009 -2.80982 D50 1.15188 0.00000 0.00000 0.00021 0.00021 1.15209 D51 2.98706 0.00000 0.00000 -0.00009 -0.00009 2.98698 D52 -0.58119 0.00001 0.00000 0.00060 0.00060 -0.58060 D53 -1.74013 0.00000 0.00000 -0.00003 -0.00003 -1.74015 D54 0.09506 0.00000 0.00000 -0.00032 -0.00032 0.09474 D55 2.80999 0.00001 0.00000 0.00036 0.00036 2.81035 D56 -1.21435 0.00001 0.00000 0.00036 0.00036 -1.21400 D57 0.96074 0.00001 0.00000 0.00025 0.00025 0.96098 D58 2.96039 0.00001 0.00000 0.00021 0.00021 2.96061 D59 0.54954 -0.00001 0.00000 -0.00007 -0.00007 0.54947 D60 2.72463 -0.00001 0.00000 -0.00018 -0.00018 2.72445 D61 -1.55890 -0.00001 0.00000 -0.00021 -0.00021 -1.55911 D62 -3.00631 0.00000 0.00000 0.00059 0.00059 -3.00571 D63 -0.83122 0.00000 0.00000 0.00048 0.00048 -0.83073 D64 1.16844 0.00000 0.00000 0.00045 0.00045 1.16889 D65 -2.96193 0.00000 0.00000 0.00018 0.00018 -2.96175 D66 -0.96222 0.00000 0.00000 0.00019 0.00019 -0.96203 D67 1.21278 0.00000 0.00000 0.00019 0.00019 1.21296 D68 1.55676 0.00001 0.00000 0.00010 0.00010 1.55686 D69 -2.72671 0.00000 0.00000 0.00011 0.00011 -2.72660 D70 -0.55172 0.00001 0.00000 0.00011 0.00011 -0.55161 D71 -1.17066 0.00001 0.00000 0.00076 0.00076 -1.16990 D72 0.82905 0.00001 0.00000 0.00077 0.00077 0.82982 D73 3.00404 0.00001 0.00000 0.00077 0.00077 3.00481 D74 0.00154 0.00000 0.00000 -0.00025 -0.00025 0.00129 D75 -2.16593 0.00000 0.00000 -0.00009 -0.00009 -2.16602 D76 2.09875 0.00000 0.00000 -0.00007 -0.00007 2.09868 D77 -2.09570 0.00000 0.00000 -0.00019 -0.00019 -2.09590 D78 2.02002 0.00000 0.00000 -0.00004 -0.00004 2.01997 D79 0.00151 0.00000 0.00000 -0.00002 -0.00002 0.00149 D80 2.16893 0.00000 0.00000 -0.00023 -0.00023 2.16870 D81 0.00146 0.00000 0.00000 -0.00008 -0.00008 0.00138 D82 -2.01704 0.00000 0.00000 -0.00006 -0.00006 -2.01710 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005750 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-4.025051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449147 1.007159 -0.154352 2 6 0 -2.311300 1.699945 -1.199173 3 6 0 -2.311351 0.316568 -1.200369 4 1 0 -0.152428 1.006389 0.898214 5 1 0 -2.639230 2.354964 -1.994699 6 1 0 -2.640111 -0.337521 -1.996276 7 1 0 0.440765 1.007540 -0.808569 8 8 0 -1.246992 -0.136554 -0.424607 9 8 0 -1.246850 2.151678 -0.422709 10 6 0 -3.812456 1.712386 1.201588 11 6 0 -3.813459 0.300940 1.200475 12 6 0 -4.136638 -0.358642 0.028945 13 6 0 -4.134595 2.374146 0.030934 14 1 0 -3.345201 2.251026 2.022122 15 1 0 -3.347135 -0.239681 2.020246 16 1 0 -3.999787 -1.437608 -0.024554 17 1 0 -3.996538 3.453049 -0.020739 18 6 0 -5.143269 1.788047 -0.935080 19 1 0 -6.140213 2.149009 -0.646984 20 1 0 -4.972766 2.182140 -1.945980 21 6 0 -5.143710 0.230388 -0.936945 22 1 0 -4.972032 -0.161422 -1.948545 23 1 0 -6.141290 -0.130691 -0.651196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244820 0.000000 3 C 2.244743 1.383377 0.000000 4 H 1.093590 3.088816 3.088827 0.000000 5 H 3.162265 1.081411 2.212131 4.046206 0.000000 6 H 3.162463 2.212410 1.081380 4.046324 2.692486 7 H 1.104510 2.864587 2.864453 1.806928 3.564943 8 O 1.420448 2.259520 1.392834 2.062583 3.257480 9 O 1.420658 1.392844 2.259546 2.062592 2.109787 10 C 3.694288 2.831480 3.157692 3.739823 3.464912 11 C 3.694983 3.157848 2.832071 3.740611 3.975798 12 C 3.936573 3.012958 2.301911 4.300334 3.701490 13 C 3.935164 2.300460 3.012300 4.298906 2.517871 14 H 3.830323 3.427738 3.898131 3.606396 4.079712 15 H 3.831687 3.898688 3.428502 3.608019 4.832505 16 H 4.312862 3.751661 2.703792 4.650462 4.485108 17 H 4.310941 2.702241 3.750852 4.648419 2.635260 18 C 4.822251 2.845620 3.202403 5.374054 2.777481 19 H 5.825354 3.894502 4.280685 6.288624 3.757079 20 H 5.005361 2.806000 3.334580 5.719046 2.340435 21 C 4.822318 3.201704 2.845888 5.374280 3.450375 22 H 5.004118 3.332528 2.804900 5.718077 3.431661 23 H 5.825981 4.280226 3.894877 6.289682 4.499768 6 7 8 9 10 6 H 0.000000 7 H 3.565337 0.000000 8 O 2.109813 2.074825 0.000000 9 O 3.257822 2.075087 2.288233 0.000000 10 C 3.975279 4.756829 3.555938 3.068167 0.000000 11 C 3.464620 4.757516 3.069046 3.556324 1.411447 12 C 2.518245 4.849794 2.933443 3.854423 2.401946 13 C 3.700838 4.848329 3.853490 2.931613 1.382798 14 H 4.831692 4.888007 4.011172 3.223375 1.087077 15 H 4.079449 4.889370 3.224678 4.012210 2.167324 16 H 2.635640 5.129515 3.070939 4.540943 3.385406 17 H 4.484535 5.127460 4.539643 3.068538 2.134919 18 C 3.451083 5.639736 4.375573 3.946749 2.518360 19 H 4.500459 6.681193 5.405263 4.898501 3.004383 20 H 3.434021 5.655060 4.644600 4.025386 3.387354 21 C 2.777176 5.639752 3.947347 4.375079 2.922649 22 H 2.339048 5.653706 4.024789 4.642800 3.844361 23 H 3.756365 6.681601 4.899544 5.405272 3.500459 11 12 13 14 15 11 C 0.000000 12 C 1.382742 0.000000 13 C 2.401903 2.732790 0.000000 14 H 2.167303 3.377794 2.145491 0.000000 15 H 1.087085 2.145402 3.377803 2.490708 0.000000 16 H 2.134938 1.088925 3.814541 4.268885 2.458087 17 H 3.385362 3.814589 1.088926 2.458125 4.268911 18 C 2.922409 2.559477 1.514635 3.491767 4.008957 19 H 3.498893 3.280169 2.129029 3.866087 4.541063 20 H 3.844878 3.324908 2.155826 4.289469 4.923296 21 C 2.518553 1.514627 2.559454 4.009201 3.491938 22 H 3.387093 2.155747 3.323966 4.922670 4.289257 23 H 3.005626 2.129128 3.281210 4.542831 3.867271 16 17 18 19 20 16 H 0.000000 17 H 4.890660 0.000000 18 C 3.541392 2.218838 0.000000 19 H 4.222875 2.586126 1.098723 0.000000 20 H 4.212024 2.504952 1.098316 1.746831 0.000000 21 C 2.218835 3.541325 1.557660 2.181331 2.203794 22 H 2.505126 4.210989 2.203829 2.897723 2.343563 23 H 2.585875 4.223818 2.181329 2.279705 2.896740 21 22 23 21 C 0.000000 22 H 1.098327 0.000000 23 H 1.098726 1.746776 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 2.587312 -0.000131 0.208412 2 6 0 0.755753 0.691639 -0.889798 3 6 0 0.755964 -0.691738 -0.890094 4 1 0 2.853744 -0.000166 1.269050 5 1 0 0.450650 1.346084 -1.694821 6 1 0 0.450257 -1.346402 -1.694670 7 1 0 3.495607 -0.000010 -0.420032 8 8 0 1.797728 -1.144164 -0.083853 9 8 0 1.797439 1.144069 -0.083440 10 6 0 -0.813591 0.705356 1.466947 11 6 0 -0.814330 -0.706091 1.466725 12 6 0 -1.103693 -1.366489 0.286844 13 6 0 -1.102157 1.366301 0.287111 14 1 0 -0.370134 1.244611 2.300184 15 1 0 -0.371603 -1.246097 2.299876 16 1 0 -0.965187 -2.445464 0.237992 17 1 0 -0.962853 2.445195 0.238713 18 6 0 -2.082635 0.779393 -0.707032 19 1 0 -3.087486 1.140359 -0.447861 20 1 0 -1.883296 1.172864 -1.712886 21 6 0 -2.082767 -0.778267 -0.707895 22 1 0 -1.882103 -1.170699 -1.713904 23 1 0 -3.088067 -1.139344 -0.450617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532277 0.9989286 0.9273493 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1234794599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000457 -0.000075 -0.000069 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586454 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000008149 0.000085422 -0.000023742 2 6 0.000003041 -0.000004263 -0.000029819 3 6 0.000047471 0.000005645 0.000013414 4 1 -0.000001408 -0.000009624 0.000001584 5 1 -0.000012053 0.000001522 0.000005233 6 1 0.000011416 0.000008544 -0.000008862 7 1 0.000002791 0.000011893 0.000002232 8 8 -0.000088204 -0.000049085 0.000019124 9 8 0.000034232 -0.000051401 0.000021633 10 6 0.000009280 0.000002243 -0.000006067 11 6 -0.000000925 -0.000001699 -0.000002077 12 6 0.000008240 0.000001966 -0.000005398 13 6 -0.000011983 0.000005023 0.000018797 14 1 -0.000000172 0.000000942 0.000000025 15 1 0.000001286 0.000002280 -0.000001705 16 1 -0.000004031 -0.000000905 0.000005982 17 1 0.000000423 0.000000398 -0.000000307 18 6 0.000001510 -0.000002659 -0.000001982 19 1 0.000000685 0.000001232 -0.000003878 20 1 0.000003794 -0.000000651 -0.000000910 21 6 0.000002053 -0.000005769 -0.000001464 22 1 -0.000000518 0.000000367 -0.000001360 23 1 0.000001221 -0.000001424 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088204 RMS 0.000020061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056994 RMS 0.000008568 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00056 0.00151 0.00392 0.00539 Eigenvalues --- 0.01346 0.01443 0.01497 0.01602 0.02303 Eigenvalues --- 0.02429 0.02544 0.02827 0.03214 0.03532 Eigenvalues --- 0.03629 0.04080 0.04362 0.04655 0.05183 Eigenvalues --- 0.05192 0.05473 0.07132 0.07207 0.07506 Eigenvalues --- 0.07525 0.07951 0.08525 0.09184 0.09530 Eigenvalues --- 0.09614 0.10146 0.10658 0.10988 0.11803 Eigenvalues --- 0.11867 0.12668 0.14571 0.18603 0.18974 Eigenvalues --- 0.23167 0.25512 0.25825 0.25894 0.28657 Eigenvalues --- 0.29270 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31970 0.32751 0.33972 0.35264 0.35276 Eigenvalues --- 0.35975 0.36065 0.37333 0.38793 0.39098 Eigenvalues --- 0.41577 0.41596 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56442 0.55856 -0.17723 0.17267 0.15653 D17 R5 D52 D46 D13 1 -0.15242 -0.12365 0.11866 -0.11665 -0.11339 RFO step: Lambda0=1.472919616D-09 Lambda=-3.74370260D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140484 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06659 0.00000 0.00000 -0.00007 -0.00007 2.06651 R2 2.08722 0.00000 0.00000 0.00006 0.00006 2.08728 R3 2.68426 0.00005 0.00000 0.00045 0.00045 2.68471 R4 2.68466 -0.00006 0.00000 -0.00067 -0.00067 2.68399 R5 2.61420 -0.00001 0.00000 0.00008 0.00008 2.61428 R6 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R7 2.63209 0.00000 0.00000 0.00026 0.00026 2.63235 R8 4.34724 0.00000 0.00000 0.00080 0.00080 4.34804 R9 2.04351 0.00000 0.00000 0.00005 0.00005 2.04356 R10 2.63207 -0.00004 0.00000 0.00007 0.00007 2.63214 R11 4.34998 -0.00001 0.00000 -0.00143 -0.00143 4.34855 R12 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R13 2.61311 0.00000 0.00000 -0.00006 -0.00006 2.61305 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05427 R15 2.61300 0.00000 0.00000 0.00004 0.00004 2.61304 R16 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86223 0.00000 0.00000 -0.00002 -0.00002 2.86221 R19 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R20 2.86225 0.00000 0.00000 0.00001 0.00001 2.86225 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R22 2.07552 0.00000 0.00000 0.00002 0.00002 2.07553 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07551 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.92995 0.00000 0.00000 0.00023 0.00023 1.93018 A2 1.91236 -0.00001 0.00000 -0.00029 -0.00029 1.91206 A3 1.91211 0.00000 0.00000 0.00028 0.00028 1.91239 A4 1.91786 0.00001 0.00000 0.00005 0.00005 1.91791 A5 1.91797 -0.00001 0.00000 -0.00003 -0.00003 1.91794 A6 1.87271 0.00001 0.00000 -0.00024 -0.00024 1.87246 A7 2.22064 0.00000 0.00000 0.00041 0.00041 2.22104 A8 1.90163 0.00000 0.00000 -0.00032 -0.00032 1.90131 A9 1.86869 0.00000 0.00000 -0.00022 -0.00022 1.86847 A10 2.03241 0.00001 0.00000 0.00033 0.00033 2.03274 A11 1.54630 0.00000 0.00000 -0.00038 -0.00038 1.54592 A12 1.78500 -0.00001 0.00000 -0.00011 -0.00011 1.78489 A13 2.22121 -0.00001 0.00000 -0.00039 -0.00039 2.22082 A14 1.90161 0.00001 0.00000 0.00002 0.00002 1.90163 A15 1.86805 0.00000 0.00000 0.00025 0.00025 1.86830 A16 2.03250 0.00000 0.00000 0.00029 0.00029 2.03279 A17 1.54536 0.00001 0.00000 0.00088 0.00088 1.54624 A18 1.78552 -0.00002 0.00000 -0.00113 -0.00113 1.78439 A19 1.84756 -0.00002 0.00000 -0.00074 -0.00075 1.84682 A20 1.84745 0.00000 0.00000 -0.00035 -0.00036 1.84709 A21 2.06887 0.00000 0.00000 0.00004 0.00004 2.06891 A22 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A23 2.09672 0.00000 0.00000 -0.00006 -0.00006 2.09666 A24 2.06900 0.00000 0.00000 -0.00002 -0.00002 2.06897 A25 2.09026 0.00000 0.00000 -0.00005 -0.00005 2.09020 A26 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A27 1.69836 0.00000 0.00000 0.00008 0.00008 1.69844 A28 1.73630 0.00000 0.00000 -0.00006 -0.00006 1.73624 A29 1.64345 0.00000 0.00000 0.00058 0.00058 1.64403 A30 2.07704 0.00000 0.00000 -0.00011 -0.00011 2.07693 A31 2.10621 0.00000 0.00000 -0.00020 -0.00020 2.10601 A32 2.02369 0.00000 0.00000 0.00007 0.00007 2.02376 A33 1.69894 -0.00001 0.00000 -0.00057 -0.00057 1.69836 A34 1.73606 0.00000 0.00000 0.00026 0.00026 1.73632 A35 1.64424 0.00000 0.00000 -0.00036 -0.00036 1.64388 A36 2.07693 0.00000 0.00000 0.00005 0.00005 2.07698 A37 2.10586 0.00000 0.00000 0.00032 0.00032 2.10618 A38 2.02368 0.00000 0.00000 -0.00008 -0.00008 2.02360 A39 1.88589 0.00000 0.00000 0.00011 0.00011 1.88599 A40 1.92282 0.00000 0.00000 -0.00014 -0.00014 1.92267 A41 1.96916 0.00000 0.00000 0.00006 0.00006 1.96921 A42 1.83829 0.00000 0.00000 -0.00007 -0.00007 1.83823 A43 1.90560 0.00000 0.00000 0.00004 0.00004 1.90564 A44 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A45 1.96919 0.00000 0.00000 -0.00004 -0.00004 1.96915 A46 1.92271 0.00000 0.00000 0.00008 0.00008 1.92278 A47 1.88603 0.00000 0.00000 -0.00008 -0.00008 1.88594 A48 1.93670 0.00000 0.00000 -0.00005 -0.00005 1.93665 A49 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A50 1.83819 0.00000 0.00000 0.00008 0.00008 1.83827 D1 2.37384 0.00001 0.00000 0.00447 0.00447 2.37831 D2 -1.78551 0.00001 0.00000 0.00459 0.00459 -1.78092 D3 0.29921 0.00001 0.00000 0.00443 0.00443 0.30364 D4 -2.37394 0.00000 0.00000 -0.00427 -0.00427 -2.37821 D5 1.78550 0.00001 0.00000 -0.00471 -0.00471 1.78079 D6 -0.29915 -0.00001 0.00000 -0.00460 -0.00460 -0.30376 D7 -0.00117 0.00001 0.00000 0.00071 0.00071 -0.00047 D8 2.59163 0.00002 0.00000 0.00066 0.00066 2.59229 D9 -1.77297 0.00000 0.00000 -0.00051 -0.00051 -1.77347 D10 -2.59273 0.00000 0.00000 -0.00017 -0.00017 -2.59289 D11 0.00007 0.00001 0.00000 -0.00021 -0.00021 -0.00013 D12 1.91867 -0.00001 0.00000 -0.00138 -0.00138 1.91729 D13 1.77215 0.00001 0.00000 0.00021 0.00021 1.77235 D14 -1.91824 0.00002 0.00000 0.00016 0.00016 -1.91808 D15 0.00035 0.00000 0.00000 -0.00101 -0.00101 -0.00065 D16 0.18571 0.00000 0.00000 0.00299 0.00299 0.18870 D17 -2.47244 0.00000 0.00000 0.00217 0.00217 -2.47028 D18 2.15965 0.00000 0.00000 0.00257 0.00257 2.16222 D19 0.99616 0.00000 0.00000 0.00098 0.00098 0.99714 D20 3.11035 0.00000 0.00000 0.00095 0.00095 3.11130 D21 -1.12733 0.00000 0.00000 0.00083 0.00083 -1.12651 D22 -3.04033 0.00000 0.00000 0.00123 0.00123 -3.03910 D23 -0.92613 0.00000 0.00000 0.00119 0.00119 -0.92494 D24 1.11937 0.00000 0.00000 0.00107 0.00107 1.12044 D25 -1.00208 0.00001 0.00000 0.00147 0.00147 -1.00060 D26 1.11212 0.00001 0.00000 0.00143 0.00143 1.11355 D27 -3.12556 0.00001 0.00000 0.00131 0.00131 -3.12425 D28 -0.18586 -0.00001 0.00000 -0.00256 -0.00256 -0.18842 D29 2.47356 0.00000 0.00000 -0.00283 -0.00283 2.47073 D30 -2.15931 0.00000 0.00000 -0.00232 -0.00232 -2.16163 D31 -0.99674 0.00000 0.00000 0.00080 0.00080 -0.99594 D32 -3.11095 0.00000 0.00000 0.00091 0.00091 -3.11004 D33 1.12686 0.00000 0.00000 0.00072 0.00072 1.12758 D34 3.03963 0.00000 0.00000 0.00083 0.00083 3.04046 D35 0.92541 0.00000 0.00000 0.00094 0.00094 0.92635 D36 -1.11996 0.00000 0.00000 0.00075 0.00075 -1.11921 D37 1.00146 0.00000 0.00000 0.00043 0.00042 1.00188 D38 -1.11276 0.00000 0.00000 0.00054 0.00054 -1.11223 D39 3.12505 0.00000 0.00000 0.00035 0.00035 3.12540 D40 -0.00012 0.00000 0.00000 -0.00017 -0.00017 -0.00028 D41 2.89306 0.00000 0.00000 -0.00037 -0.00037 2.89269 D42 -2.89298 0.00000 0.00000 -0.00014 -0.00014 -2.89312 D43 0.00020 0.00000 0.00000 -0.00034 -0.00034 -0.00015 D44 -1.15243 0.00000 0.00000 0.00009 0.00009 -1.15234 D45 -2.98736 0.00000 0.00000 0.00012 0.00012 -2.98724 D46 0.58146 0.00000 0.00000 -0.00062 -0.00062 0.58084 D47 1.73948 0.00000 0.00000 0.00007 0.00007 1.73955 D48 -0.09545 0.00000 0.00000 0.00010 0.00010 -0.09535 D49 -2.80982 0.00000 0.00000 -0.00064 -0.00064 -2.81046 D50 1.15209 0.00000 0.00000 0.00036 0.00036 1.15245 D51 2.98698 0.00000 0.00000 0.00031 0.00031 2.98729 D52 -0.58060 0.00000 0.00000 -0.00033 -0.00033 -0.58092 D53 -1.74015 0.00000 0.00000 0.00058 0.00058 -1.73958 D54 0.09474 0.00000 0.00000 0.00052 0.00052 0.09526 D55 2.81035 0.00000 0.00000 -0.00011 -0.00011 2.81024 D56 -1.21400 0.00000 0.00000 0.00119 0.00119 -1.21280 D57 0.96098 0.00000 0.00000 0.00115 0.00115 0.96214 D58 2.96061 0.00000 0.00000 0.00124 0.00124 2.96184 D59 0.54947 0.00000 0.00000 0.00161 0.00161 0.55108 D60 2.72445 0.00000 0.00000 0.00157 0.00157 2.72602 D61 -1.55911 0.00000 0.00000 0.00166 0.00166 -1.55745 D62 -3.00571 0.00000 0.00000 0.00095 0.00095 -3.00476 D63 -0.83073 0.00000 0.00000 0.00091 0.00091 -0.82982 D64 1.16889 0.00000 0.00000 0.00100 0.00100 1.16989 D65 -2.96175 0.00000 0.00000 0.00121 0.00121 -2.96055 D66 -0.96203 0.00000 0.00000 0.00111 0.00111 -0.96092 D67 1.21296 0.00000 0.00000 0.00105 0.00105 1.21401 D68 1.55686 0.00000 0.00000 0.00204 0.00204 1.55891 D69 -2.72660 0.00000 0.00000 0.00195 0.00195 -2.72465 D70 -0.55161 0.00000 0.00000 0.00189 0.00189 -0.54972 D71 -1.16990 0.00000 0.00000 0.00130 0.00130 -1.16860 D72 0.82982 0.00000 0.00000 0.00120 0.00120 0.83102 D73 3.00481 0.00000 0.00000 0.00114 0.00114 3.00595 D74 0.00129 0.00000 0.00000 -0.00223 -0.00223 -0.00094 D75 -2.16602 0.00000 0.00000 -0.00226 -0.00226 -2.16828 D76 2.09868 0.00000 0.00000 -0.00234 -0.00234 2.09634 D77 -2.09590 0.00000 0.00000 -0.00243 -0.00243 -2.09832 D78 2.01997 0.00000 0.00000 -0.00245 -0.00245 2.01752 D79 0.00149 0.00000 0.00000 -0.00254 -0.00254 -0.00105 D80 2.16870 0.00000 0.00000 -0.00237 -0.00237 2.16633 D81 0.00138 0.00000 0.00000 -0.00240 -0.00240 -0.00102 D82 -2.01710 0.00000 0.00000 -0.00248 -0.00248 -2.01959 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007159 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-1.864493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448829 1.006565 -0.154799 2 6 0 -2.310938 1.700440 -1.197947 3 6 0 -2.311481 0.317023 -1.199818 4 1 0 -0.148639 1.004726 0.896741 5 1 0 -2.638184 2.356311 -1.993048 6 1 0 -2.639667 -0.336243 -1.996674 7 1 0 0.438789 1.007194 -0.812176 8 8 0 -1.248119 -0.136895 -0.423092 9 8 0 -1.247123 2.151036 -0.419705 10 6 0 -3.813344 1.712622 1.201693 11 6 0 -3.813477 0.301181 1.200437 12 6 0 -4.136184 -0.358467 0.028789 13 6 0 -4.135605 2.374337 0.031085 14 1 0 -3.346593 2.251477 2.022369 15 1 0 -3.346696 -0.239179 2.020107 16 1 0 -3.998904 -1.437382 -0.024617 17 1 0 -3.998101 3.453318 -0.020494 18 6 0 -5.143047 1.787750 -0.935923 19 1 0 -6.140344 2.149215 -0.649690 20 1 0 -4.970868 2.181103 -1.946836 21 6 0 -5.143899 0.230092 -0.936700 22 1 0 -4.973177 -0.162411 -1.948178 23 1 0 -6.141300 -0.130557 -0.649777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244342 0.000000 3 C 2.244327 1.383418 0.000000 4 H 1.093551 3.089866 3.089722 0.000000 5 H 3.161368 1.081408 2.212385 4.046665 0.000000 6 H 3.161552 2.212262 1.081408 4.046637 2.692557 7 H 1.104540 2.861889 2.861919 1.807063 3.561227 8 O 1.420686 2.259598 1.392868 2.062551 3.257778 9 O 1.420304 1.392982 2.259433 2.062456 2.110117 10 C 3.695747 2.831190 3.157617 3.744886 3.464347 11 C 3.695279 3.157181 2.831514 3.744095 3.975327 12 C 3.936192 3.012557 2.301153 4.302575 3.701601 13 C 3.936708 2.300883 3.012490 4.303614 2.517877 14 H 3.832349 3.427339 3.898212 3.612247 4.078775 15 H 3.831414 3.897536 3.427675 3.610654 4.831560 16 H 4.311943 3.751247 2.703041 4.651594 4.485352 17 H 4.313001 2.702869 3.751246 4.653524 2.635103 18 C 4.822456 2.845543 3.201632 5.377350 2.777609 19 H 5.826141 3.894398 4.280160 6.292999 3.756678 20 H 5.003976 2.804835 3.332442 5.720462 2.339711 21 C 4.822651 3.202474 2.845942 5.377191 3.451853 22 H 5.005241 3.334753 2.806159 5.721184 3.434846 23 H 5.826000 4.280737 3.894918 6.292263 4.501190 6 7 8 9 10 6 H 0.000000 7 H 3.561566 0.000000 8 O 2.110049 2.075086 0.000000 9 O 3.257693 2.074779 2.287934 0.000000 10 C 3.975539 4.757512 3.555421 3.067022 0.000000 11 C 3.464918 4.757187 3.067380 3.554293 1.411442 12 C 2.518444 4.847951 2.931589 3.852976 2.401944 13 C 3.700930 4.848221 3.853588 2.931962 1.382766 14 H 4.832054 4.889989 4.011009 3.222047 1.087074 15 H 4.079687 4.889292 3.222377 4.009242 2.167277 16 H 2.636103 5.127310 3.068691 4.539287 3.385379 17 H 4.484574 5.127990 4.540278 3.069722 2.134924 18 C 3.450137 5.637505 4.374668 3.946730 2.518562 19 H 4.499623 6.679491 5.404768 4.898623 3.005522 20 H 3.431327 5.650654 4.642604 4.024836 3.387118 21 C 2.777672 5.637889 3.946590 4.375176 2.922498 22 H 2.340478 5.652243 4.025245 4.644539 3.844821 23 H 3.757375 6.679702 4.898433 5.404772 3.499232 11 12 13 14 15 11 C 0.000000 12 C 1.382763 0.000000 13 C 2.401901 2.732805 0.000000 14 H 2.167304 3.377813 2.145424 0.000000 15 H 1.087075 2.145430 3.377729 2.490657 0.000000 16 H 2.134886 1.088924 3.814576 4.268880 2.458040 17 H 3.385370 3.814604 1.088930 2.458084 4.268832 18 C 2.922615 2.559431 1.514638 3.491959 4.009169 19 H 3.500359 3.281076 2.129111 3.867221 4.542765 20 H 3.844345 3.324035 2.155731 4.289267 4.922636 21 C 2.518418 1.514615 2.559502 4.009039 3.491828 22 H 3.387270 2.155782 3.324771 4.923197 4.289362 23 H 3.004738 2.129057 3.280378 4.541457 3.866509 16 17 18 19 20 16 H 0.000000 17 H 4.890702 0.000000 18 C 3.541330 2.218790 0.000000 19 H 4.223761 2.585687 1.098721 0.000000 20 H 4.211065 2.505115 1.098325 1.746792 0.000000 21 C 2.218869 3.541394 1.557658 2.181355 2.203805 22 H 2.504965 4.211916 2.203779 2.896889 2.343515 23 H 2.586209 4.222968 2.181351 2.279772 2.897593 21 22 23 21 C 0.000000 22 H 1.098314 0.000000 23 H 1.098727 1.746817 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 2.587898 -0.000010 0.206671 2 6 0 0.755825 0.691710 -0.889732 3 6 0 0.755843 -0.691708 -0.889747 4 1 0 2.858188 -0.000317 1.266292 5 1 0 0.450988 1.346382 -1.694669 6 1 0 0.450596 -1.346176 -1.694693 7 1 0 3.493777 0.000096 -0.425305 8 8 0 1.796947 -1.144153 -0.082604 9 8 0 1.797007 1.143781 -0.082285 10 6 0 -0.813943 0.706503 1.466377 11 6 0 -0.813523 -0.704939 1.467027 12 6 0 -1.102677 -1.366288 0.287603 13 6 0 -1.103165 1.366517 0.286218 14 1 0 -0.370820 1.246648 2.299213 15 1 0 -0.369945 -1.244009 2.300318 16 1 0 -0.963543 -2.445218 0.239566 17 1 0 -0.964652 2.445483 0.237094 18 6 0 -2.082600 0.778225 -0.708139 19 1 0 -3.087737 1.139669 -0.450754 20 1 0 -1.882005 1.170290 -1.714302 21 6 0 -2.082859 -0.779433 -0.706832 22 1 0 -1.883415 -1.173224 -1.712539 23 1 0 -3.087853 -1.140101 -0.447784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535861 0.9990588 0.9274133 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1510579517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 -0.000047 -0.000083 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586426 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 -0.000015908 -0.000121622 -0.000005375 2 6 0.000050139 -0.000012713 0.000032124 3 6 -0.000022611 0.000002123 -0.000002056 4 1 -0.000005424 0.000010209 0.000001123 5 1 0.000002830 -0.000006322 -0.000001652 6 1 -0.000001673 -0.000007309 0.000005378 7 1 0.000006532 -0.000015489 0.000008681 8 8 0.000062428 0.000069461 -0.000007065 9 8 -0.000069092 0.000079745 -0.000023589 10 6 -0.000002895 -0.000003521 -0.000002954 11 6 0.000004984 0.000000131 -0.000002204 12 6 -0.000001209 0.000001560 0.000005425 13 6 -0.000002839 -0.000001311 -0.000002297 14 1 -0.000003599 -0.000000862 0.000000707 15 1 -0.000003759 -0.000001306 0.000001647 16 1 -0.000000351 -0.000000397 -0.000003943 17 1 0.000002607 -0.000000680 0.000003375 18 6 -0.000001447 0.000004501 -0.000001069 19 1 -0.000000188 -0.000000512 -0.000001075 20 1 -0.000000732 0.000000594 -0.000001541 21 6 -0.000000005 0.000003903 -0.000000601 22 1 0.000001936 -0.000000458 -0.000000780 23 1 0.000000276 0.000000276 -0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121622 RMS 0.000024263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077919 RMS 0.000009831 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00055 0.00199 0.00380 0.00535 Eigenvalues --- 0.01346 0.01442 0.01496 0.01603 0.02302 Eigenvalues --- 0.02434 0.02546 0.02819 0.03214 0.03525 Eigenvalues --- 0.03628 0.04079 0.04362 0.04653 0.05176 Eigenvalues --- 0.05192 0.05471 0.07070 0.07207 0.07505 Eigenvalues --- 0.07513 0.07955 0.08525 0.09178 0.09521 Eigenvalues --- 0.09621 0.10173 0.10659 0.10993 0.11803 Eigenvalues --- 0.11867 0.12669 0.14571 0.18602 0.18965 Eigenvalues --- 0.23142 0.25512 0.25838 0.25894 0.28658 Eigenvalues --- 0.29247 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31972 0.32757 0.33977 0.35264 0.35276 Eigenvalues --- 0.35975 0.36066 0.37349 0.38793 0.39102 Eigenvalues --- 0.41577 0.41600 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56466 0.55809 -0.17745 0.17264 0.15568 D17 R5 D52 D46 D13 1 -0.15120 -0.12345 0.11890 -0.11657 -0.11349 RFO step: Lambda0=2.342195812D-10 Lambda=-1.94640709D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069594 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06651 0.00000 0.00000 0.00003 0.00003 2.06654 R2 2.08728 0.00000 0.00000 -0.00002 -0.00002 2.08726 R3 2.68471 -0.00008 0.00000 -0.00035 -0.00035 2.68436 R4 2.68399 0.00007 0.00000 0.00044 0.00044 2.68442 R5 2.61428 0.00000 0.00000 -0.00004 -0.00004 2.61425 R6 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R7 2.63235 -0.00003 0.00000 -0.00020 -0.00020 2.63215 R8 4.34804 0.00001 0.00000 0.00010 0.00010 4.34814 R9 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R10 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R11 4.34855 0.00000 0.00000 0.00006 0.00006 4.34861 R12 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.61304 0.00000 0.00000 0.00001 0.00001 2.61305 R16 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86221 0.00000 0.00000 0.00002 0.00002 2.86223 R19 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R20 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R23 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R24 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93018 0.00000 0.00000 -0.00012 -0.00012 1.93006 A2 1.91206 0.00001 0.00000 0.00017 0.00017 1.91223 A3 1.91239 -0.00001 0.00000 -0.00021 -0.00021 1.91218 A4 1.91791 -0.00001 0.00000 0.00002 0.00002 1.91793 A5 1.91794 0.00001 0.00000 0.00002 0.00002 1.91796 A6 1.87246 0.00001 0.00000 0.00013 0.00012 1.87259 A7 2.22104 -0.00001 0.00000 -0.00018 -0.00018 2.22087 A8 1.90131 0.00001 0.00000 0.00023 0.00023 1.90154 A9 1.86847 0.00000 0.00000 -0.00004 -0.00004 1.86844 A10 2.03274 -0.00001 0.00000 -0.00009 -0.00009 2.03264 A11 1.54592 0.00000 0.00000 0.00010 0.00010 1.54602 A12 1.78489 -0.00001 0.00000 -0.00003 -0.00003 1.78486 A13 2.22082 0.00000 0.00000 0.00012 0.00012 2.22094 A14 1.90163 -0.00001 0.00000 -0.00008 -0.00008 1.90155 A15 1.86830 0.00000 0.00000 0.00003 0.00003 1.86832 A16 2.03279 0.00000 0.00000 -0.00015 -0.00015 2.03264 A17 1.54624 0.00000 0.00000 -0.00025 -0.00025 1.54599 A18 1.78439 0.00000 0.00000 0.00049 0.00049 1.78487 A19 1.84682 0.00001 0.00000 0.00038 0.00038 1.84719 A20 1.84709 -0.00002 0.00000 0.00008 0.00008 1.84717 A21 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A22 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A23 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A24 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06894 A25 2.09020 0.00000 0.00000 0.00003 0.00003 2.09024 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 1.69844 0.00000 0.00000 0.00002 0.00002 1.69846 A28 1.73624 0.00000 0.00000 0.00003 0.00003 1.73628 A29 1.64403 0.00000 0.00000 -0.00013 -0.00013 1.64390 A30 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A31 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A32 2.02376 0.00000 0.00000 -0.00007 -0.00007 2.02369 A33 1.69836 0.00000 0.00000 0.00018 0.00018 1.69854 A34 1.73632 0.00000 0.00000 -0.00011 -0.00011 1.73622 A35 1.64388 0.00000 0.00000 0.00007 0.00007 1.64395 A36 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A37 2.10618 0.00000 0.00000 -0.00011 -0.00011 2.10606 A38 2.02360 0.00000 0.00000 0.00008 0.00008 2.02368 A39 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A40 1.92267 0.00000 0.00000 0.00006 0.00006 1.92274 A41 1.96921 0.00000 0.00000 -0.00004 -0.00004 1.96918 A42 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A43 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90562 A44 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A45 1.96915 0.00000 0.00000 0.00002 0.00002 1.96918 A46 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92275 A47 1.88594 0.00000 0.00000 0.00002 0.00002 1.88596 A48 1.93665 0.00000 0.00000 0.00003 0.00003 1.93667 A49 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A50 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 D1 2.37831 -0.00001 0.00000 -0.00204 -0.00204 2.37628 D2 -1.78092 -0.00002 0.00000 -0.00206 -0.00206 -1.78298 D3 0.30364 0.00000 0.00000 -0.00195 -0.00195 0.30170 D4 -2.37821 0.00000 0.00000 0.00193 0.00193 -2.37629 D5 1.78079 0.00000 0.00000 0.00220 0.00220 1.78298 D6 -0.30376 0.00000 0.00000 0.00208 0.00208 -0.30168 D7 -0.00047 0.00000 0.00000 0.00035 0.00035 -0.00011 D8 2.59229 0.00000 0.00000 0.00008 0.00008 2.59237 D9 -1.77347 0.00000 0.00000 0.00061 0.00061 -1.77286 D10 -2.59289 0.00000 0.00000 0.00043 0.00043 -2.59246 D11 -0.00013 -0.00001 0.00000 0.00016 0.00016 0.00003 D12 1.91729 0.00000 0.00000 0.00069 0.00070 1.91798 D13 1.77235 0.00000 0.00000 0.00038 0.00038 1.77273 D14 -1.91808 -0.00001 0.00000 0.00011 0.00011 -1.91797 D15 -0.00065 0.00000 0.00000 0.00064 0.00064 -0.00001 D16 0.18870 0.00000 0.00000 -0.00140 -0.00140 0.18730 D17 -2.47028 0.00000 0.00000 -0.00129 -0.00129 -2.47156 D18 2.16222 0.00000 0.00000 -0.00136 -0.00136 2.16085 D19 0.99714 0.00000 0.00000 -0.00062 -0.00062 0.99652 D20 3.11130 0.00000 0.00000 -0.00063 -0.00063 3.11067 D21 -1.12651 0.00000 0.00000 -0.00055 -0.00055 -1.12706 D22 -3.03910 0.00000 0.00000 -0.00078 -0.00078 -3.03988 D23 -0.92494 0.00000 0.00000 -0.00079 -0.00079 -0.92573 D24 1.12044 0.00000 0.00000 -0.00071 -0.00071 1.11973 D25 -1.00060 -0.00001 0.00000 -0.00086 -0.00086 -1.00146 D26 1.11355 -0.00001 0.00000 -0.00086 -0.00086 1.11269 D27 -3.12425 -0.00001 0.00000 -0.00078 -0.00078 -3.12503 D28 -0.18842 0.00000 0.00000 0.00108 0.00108 -0.18734 D29 2.47073 0.00000 0.00000 0.00093 0.00093 2.47166 D30 -2.16163 0.00000 0.00000 0.00085 0.00085 -2.16078 D31 -0.99594 0.00000 0.00000 -0.00055 -0.00055 -0.99649 D32 -3.11004 0.00000 0.00000 -0.00060 -0.00060 -3.11065 D33 1.12758 0.00000 0.00000 -0.00051 -0.00051 1.12707 D34 3.04046 0.00000 0.00000 -0.00059 -0.00059 3.03987 D35 0.92635 0.00000 0.00000 -0.00064 -0.00064 0.92571 D36 -1.11921 0.00000 0.00000 -0.00055 -0.00055 -1.11976 D37 1.00188 0.00000 0.00000 -0.00042 -0.00042 1.00146 D38 -1.11223 0.00000 0.00000 -0.00047 -0.00047 -1.11270 D39 3.12540 0.00000 0.00000 -0.00038 -0.00038 3.12502 D40 -0.00028 0.00000 0.00000 0.00024 0.00024 -0.00005 D41 2.89269 0.00000 0.00000 0.00027 0.00027 2.89296 D42 -2.89312 0.00000 0.00000 0.00011 0.00011 -2.89301 D43 -0.00015 0.00000 0.00000 0.00014 0.00014 0.00000 D44 -1.15234 0.00000 0.00000 -0.00002 -0.00002 -1.15236 D45 -2.98724 0.00000 0.00000 0.00001 0.00001 -2.98724 D46 0.58084 0.00000 0.00000 0.00015 0.00015 0.58099 D47 1.73955 0.00000 0.00000 0.00011 0.00011 1.73966 D48 -0.09535 0.00000 0.00000 0.00013 0.00013 -0.09522 D49 -2.81046 0.00000 0.00000 0.00028 0.00028 -2.81018 D50 1.15245 0.00000 0.00000 -0.00013 -0.00013 1.15232 D51 2.98729 0.00000 0.00000 -0.00007 -0.00007 2.98722 D52 -0.58092 0.00000 0.00000 0.00000 0.00000 -0.58093 D53 -1.73958 0.00000 0.00000 -0.00017 -0.00017 -1.73974 D54 0.09526 0.00000 0.00000 -0.00011 -0.00011 0.09516 D55 2.81024 0.00000 0.00000 -0.00004 -0.00004 2.81020 D56 -1.21280 0.00000 0.00000 -0.00057 -0.00057 -1.21337 D57 0.96214 0.00000 0.00000 -0.00054 -0.00054 0.96159 D58 2.96184 0.00000 0.00000 -0.00058 -0.00058 2.96126 D59 0.55108 0.00000 0.00000 -0.00061 -0.00061 0.55047 D60 2.72602 0.00000 0.00000 -0.00059 -0.00059 2.72544 D61 -1.55745 0.00000 0.00000 -0.00063 -0.00063 -1.55808 D62 -3.00476 0.00000 0.00000 -0.00053 -0.00053 -3.00529 D63 -0.82982 0.00000 0.00000 -0.00050 -0.00050 -0.83032 D64 1.16989 0.00000 0.00000 -0.00054 -0.00054 1.16934 D65 -2.96055 0.00000 0.00000 -0.00058 -0.00058 -2.96113 D66 -0.96092 0.00000 0.00000 -0.00054 -0.00054 -0.96146 D67 1.21401 0.00000 0.00000 -0.00053 -0.00053 1.21349 D68 1.55891 0.00000 0.00000 -0.00082 -0.00082 1.55809 D69 -2.72465 0.00000 0.00000 -0.00077 -0.00077 -2.72542 D70 -0.54972 0.00000 0.00000 -0.00076 -0.00076 -0.55048 D71 -1.16860 0.00000 0.00000 -0.00065 -0.00065 -1.16926 D72 0.83102 0.00000 0.00000 -0.00060 -0.00060 0.83042 D73 3.00595 0.00000 0.00000 -0.00059 -0.00059 3.00536 D74 -0.00094 0.00000 0.00000 0.00093 0.00093 -0.00001 D75 -2.16828 0.00000 0.00000 0.00094 0.00094 -2.16734 D76 2.09634 0.00000 0.00000 0.00096 0.00096 2.09730 D77 -2.09832 0.00000 0.00000 0.00099 0.00099 -2.09733 D78 2.01752 0.00000 0.00000 0.00100 0.00100 2.01852 D79 -0.00105 0.00000 0.00000 0.00102 0.00102 -0.00003 D80 2.16633 0.00000 0.00000 0.00097 0.00097 2.16730 D81 -0.00102 0.00000 0.00000 0.00098 0.00098 -0.00003 D82 -2.01959 0.00000 0.00000 0.00101 0.00101 -2.01858 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003476 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-9.719987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449043 1.006842 -0.154571 2 6 0 -2.311061 1.700118 -1.198649 3 6 0 -2.311476 0.316719 -1.199954 4 1 0 -0.150478 1.005787 0.897449 5 1 0 -2.638807 2.355481 -1.993958 6 1 0 -2.639689 -0.337000 -1.996419 7 1 0 0.439661 1.007151 -0.810460 8 8 0 -1.247723 -0.136674 -0.423472 9 8 0 -1.247003 2.151403 -0.421331 10 6 0 -3.812884 1.712466 1.201649 11 6 0 -3.813409 0.301028 1.200403 12 6 0 -4.136269 -0.358501 0.028726 13 6 0 -4.135202 2.374287 0.031109 14 1 0 -3.345916 2.251192 2.022290 15 1 0 -3.346840 -0.239489 2.020093 16 1 0 -3.999246 -1.437447 -0.024757 17 1 0 -3.997390 3.453227 -0.020462 18 6 0 -5.143174 1.787957 -0.935493 19 1 0 -6.140335 2.149148 -0.648434 20 1 0 -4.971741 2.181701 -1.946377 21 6 0 -5.143785 0.230297 -0.936843 22 1 0 -4.972692 -0.161837 -1.948409 23 1 0 -6.141227 -0.130599 -0.650383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244514 0.000000 3 C 2.244494 1.383399 0.000000 4 H 1.093567 3.089311 3.089309 0.000000 5 H 3.161842 1.081404 2.212270 4.046442 0.000000 6 H 3.161842 2.212303 1.081402 4.046446 2.692483 7 H 1.104529 2.863104 2.863068 1.806992 3.563093 8 O 1.420502 2.259511 1.392860 2.062522 3.257665 9 O 1.420536 1.392874 2.259517 2.062519 2.109958 10 C 3.694951 2.831440 3.157535 3.742345 3.464654 11 C 3.695008 3.157523 2.831565 3.742396 3.975476 12 C 3.936164 3.012598 2.301183 4.301452 3.701262 13 C 3.936007 2.300935 3.012487 4.301321 2.518025 14 H 3.831318 3.427689 3.898090 3.609310 4.079354 15 H 3.831413 3.898104 3.427834 3.609400 4.831955 16 H 4.312231 3.751307 2.703101 4.651115 4.484958 17 H 4.312025 2.702818 3.751158 4.650941 2.635428 18 C 4.822328 2.845669 3.202029 5.375731 2.777460 19 H 5.825768 3.894574 4.280436 6.290900 3.756822 20 H 5.004564 2.805395 3.333514 5.719676 2.339881 21 C 4.822403 3.202068 2.845816 5.375791 3.450915 22 H 5.004704 3.333661 2.805578 5.719791 3.433072 23 H 5.825852 4.280455 3.894754 6.290964 4.500304 6 7 8 9 10 6 H 0.000000 7 H 3.563094 0.000000 8 O 2.109943 2.074936 0.000000 9 O 3.257702 2.074986 2.288077 0.000000 10 C 3.975466 4.757119 3.555331 3.067649 0.000000 11 C 3.464732 4.757181 3.067783 3.555326 1.411438 12 C 2.518219 4.848543 2.932130 3.853572 2.401921 13 C 3.701150 4.848367 3.853453 2.931906 1.382773 14 H 4.831927 4.889038 4.010744 3.222836 1.087077 15 H 4.079453 4.889143 3.223022 4.010764 2.167297 16 H 2.635684 5.128087 3.069505 4.540038 3.385373 17 H 4.484817 5.127846 4.539876 3.069214 2.134911 18 C 3.450861 5.638558 4.375032 3.946720 2.518481 19 H 4.500280 6.680326 5.404927 4.898600 3.005084 20 H 3.432904 5.652711 4.643534 4.024966 3.387211 21 C 2.777593 5.638647 3.946836 4.375078 2.922545 22 H 2.340062 5.652877 4.025103 4.643684 3.844611 23 H 3.757018 6.680433 4.898765 5.404944 3.499727 11 12 13 14 15 11 C 0.000000 12 C 1.382766 0.000000 13 C 2.401916 2.732789 0.000000 14 H 2.167299 3.377787 2.145443 0.000000 15 H 1.087078 2.145437 3.377780 2.490682 0.000000 16 H 2.134911 1.088926 3.814567 4.268875 2.458077 17 H 3.385368 3.814574 1.088927 2.458077 4.268868 18 C 2.922547 2.559464 1.514632 3.491877 4.009095 19 H 3.499761 3.280721 2.129091 3.866776 4.542052 20 H 3.844591 3.324405 2.155768 4.289342 4.922941 21 C 2.518476 1.514627 2.559466 4.009092 3.491874 22 H 3.387211 2.155770 3.324426 4.922963 4.289340 23 H 3.005070 2.129081 3.280705 4.542012 3.866768 16 17 18 19 20 16 H 0.000000 17 H 4.890676 0.000000 18 C 3.541362 2.218834 0.000000 19 H 4.223375 2.585959 1.098723 0.000000 20 H 4.211484 2.505052 1.098321 1.746805 0.000000 21 C 2.218837 3.541363 1.557661 2.181348 2.203800 22 H 2.505038 4.211518 2.203806 2.897236 2.343539 23 H 2.585989 4.223345 2.181343 2.279748 2.897245 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098725 1.746804 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 2.587569 -0.000059 0.207443 2 6 0 0.755816 0.691728 -0.889805 3 6 0 0.755840 -0.691671 -0.889916 4 1 0 2.856075 -0.000111 1.267534 5 1 0 0.450644 1.346301 -1.694691 6 1 0 0.450616 -1.346182 -1.694828 7 1 0 3.494578 -0.000035 -0.422890 8 8 0 1.797197 -1.144058 -0.083081 9 8 0 1.797190 1.144019 -0.082916 10 6 0 -0.813709 0.705673 1.466770 11 6 0 -0.813788 -0.705764 1.466740 12 6 0 -1.102982 -1.366406 0.286926 13 6 0 -1.102778 1.366383 0.286956 14 1 0 -0.370441 1.245255 2.299898 15 1 0 -0.370577 -1.245427 2.299847 16 1 0 -0.964179 -2.445355 0.238305 17 1 0 -0.963869 2.445321 0.238387 18 6 0 -2.082664 0.778900 -0.707427 19 1 0 -3.087696 1.140024 -0.449176 20 1 0 -1.882648 1.171826 -1.713366 21 6 0 -2.082783 -0.778761 -0.707436 22 1 0 -1.882859 -1.171713 -1.713382 23 1 0 -3.087868 -1.139724 -0.449162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534337 0.9990355 0.9274135 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1438602239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 0.000013 0.000030 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586539 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000002666 0.000013028 0.000000736 2 6 0.000005396 -0.000000610 -0.000001756 3 6 0.000002790 0.000002811 0.000000881 4 1 -0.000001173 -0.000002011 0.000002334 5 1 0.000001222 0.000000058 0.000000032 6 1 -0.000000024 0.000000940 0.000000216 7 1 0.000000947 0.000002963 0.000002967 8 8 -0.000007923 -0.000009521 0.000002942 9 8 0.000001718 -0.000007993 -0.000001030 10 6 -0.000000256 0.000000381 -0.000000431 11 6 0.000000818 -0.000000491 -0.000001843 12 6 0.000000195 -0.000000258 0.000001599 13 6 -0.000002201 0.000000413 0.000001084 14 1 -0.000001075 -0.000000245 -0.000000213 15 1 -0.000000929 -0.000000004 -0.000000208 16 1 -0.000000246 -0.000000085 0.000000137 17 1 -0.000000810 0.000000161 0.000000582 18 6 0.000000885 0.000000385 -0.000001614 19 1 0.000000277 0.000000008 -0.000001427 20 1 0.000000692 0.000000105 -0.000000996 21 6 0.000000631 0.000000005 -0.000001082 22 1 0.000001348 0.000000366 -0.000001032 23 1 0.000000384 -0.000000406 -0.000001877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013028 RMS 0.000002747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008198 RMS 0.000001394 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00027 0.00188 0.00359 0.00528 Eigenvalues --- 0.01345 0.01442 0.01496 0.01603 0.02301 Eigenvalues --- 0.02438 0.02549 0.02810 0.03213 0.03517 Eigenvalues --- 0.03627 0.04079 0.04362 0.04650 0.05167 Eigenvalues --- 0.05192 0.05467 0.06977 0.07207 0.07496 Eigenvalues --- 0.07509 0.07957 0.08524 0.09169 0.09524 Eigenvalues --- 0.09645 0.10191 0.10659 0.10998 0.11803 Eigenvalues --- 0.11867 0.12673 0.14571 0.18602 0.18948 Eigenvalues --- 0.23134 0.25511 0.25860 0.25894 0.28657 Eigenvalues --- 0.29256 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31972 0.32762 0.33981 0.35264 0.35276 Eigenvalues --- 0.35975 0.36066 0.37372 0.38793 0.39108 Eigenvalues --- 0.41576 0.41607 0.43840 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56400 0.55894 -0.17666 0.17300 0.15613 D17 R5 D52 D46 D59 1 -0.15263 -0.12331 0.11887 -0.11657 -0.11336 RFO step: Lambda0=9.988249464D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032048 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R2 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R3 2.68436 0.00001 0.00000 0.00013 0.00013 2.68449 R4 2.68442 -0.00001 0.00000 -0.00011 -0.00011 2.68431 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63215 0.00000 0.00000 -0.00001 -0.00001 2.63215 R8 4.34814 0.00000 0.00000 -0.00008 -0.00008 4.34806 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R10 2.63212 0.00000 0.00000 -0.00004 -0.00004 2.63208 R11 4.34861 0.00000 0.00000 0.00001 0.00001 4.34862 R12 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R13 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93006 0.00000 0.00000 -0.00003 -0.00003 1.93003 A2 1.91223 0.00000 0.00000 -0.00008 -0.00008 1.91215 A3 1.91218 0.00000 0.00000 0.00007 0.00007 1.91226 A4 1.91793 0.00000 0.00000 0.00003 0.00003 1.91795 A5 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 A6 1.87259 0.00000 0.00000 0.00003 0.00003 1.87262 A7 2.22087 0.00000 0.00000 0.00000 0.00000 2.22087 A8 1.90154 0.00000 0.00000 -0.00001 -0.00001 1.90154 A9 1.86844 0.00000 0.00000 0.00002 0.00002 1.86846 A10 2.03264 0.00000 0.00000 -0.00005 -0.00005 2.03259 A11 1.54602 0.00000 0.00000 0.00013 0.00013 1.54615 A12 1.78486 0.00000 0.00000 -0.00006 -0.00006 1.78480 A13 2.22094 0.00000 0.00000 -0.00004 -0.00004 2.22090 A14 1.90155 0.00000 0.00000 0.00004 0.00004 1.90159 A15 1.86832 0.00000 0.00000 -0.00002 -0.00002 1.86831 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03265 A17 1.54599 0.00000 0.00000 -0.00006 -0.00006 1.54593 A18 1.78487 0.00000 0.00000 0.00007 0.00007 1.78494 A19 1.84719 0.00000 0.00000 0.00002 0.00002 1.84722 A20 1.84717 0.00000 0.00000 0.00011 0.00011 1.84728 A21 2.06893 0.00000 0.00000 -0.00002 -0.00002 2.06891 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A23 2.09668 0.00000 0.00000 0.00002 0.00002 2.09670 A24 2.06894 0.00000 0.00000 0.00002 0.00002 2.06896 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09668 0.00000 0.00000 -0.00002 -0.00002 2.09666 A27 1.69846 0.00000 0.00000 -0.00003 -0.00003 1.69843 A28 1.73628 0.00000 0.00000 0.00004 0.00004 1.73632 A29 1.64390 0.00000 0.00000 -0.00011 -0.00011 1.64378 A30 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07695 A31 2.10607 0.00000 0.00000 0.00008 0.00008 2.10615 A32 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02368 A33 1.69854 0.00000 0.00000 0.00004 0.00004 1.69858 A34 1.73622 0.00000 0.00000 -0.00002 -0.00002 1.73619 A35 1.64395 0.00000 0.00000 0.00012 0.00012 1.64407 A36 2.07695 0.00000 0.00000 0.00001 0.00001 2.07696 A37 2.10606 0.00000 0.00000 -0.00008 -0.00008 2.10599 A38 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A39 1.88597 0.00000 0.00000 -0.00005 -0.00005 1.88592 A40 1.92274 0.00000 0.00000 0.00003 0.00003 1.92277 A41 1.96918 0.00000 0.00000 0.00001 0.00001 1.96918 A42 1.83825 0.00000 0.00000 0.00002 0.00002 1.83827 A43 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90561 A44 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A45 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96916 A46 1.92275 0.00000 0.00000 -0.00003 -0.00003 1.92271 A47 1.88596 0.00000 0.00000 0.00006 0.00006 1.88602 A48 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A49 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A50 1.83824 0.00000 0.00000 -0.00002 -0.00002 1.83822 D1 2.37628 0.00000 0.00000 -0.00046 -0.00046 2.37582 D2 -1.78298 0.00000 0.00000 -0.00053 -0.00053 -1.78351 D3 0.30170 0.00000 0.00000 -0.00051 -0.00051 0.30118 D4 -2.37629 0.00000 0.00000 0.00061 0.00061 -2.37567 D5 1.78298 0.00000 0.00000 0.00061 0.00061 1.78359 D6 -0.30168 0.00000 0.00000 0.00057 0.00057 -0.30111 D7 -0.00011 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D8 2.59237 0.00000 0.00000 -0.00001 -0.00001 2.59236 D9 -1.77286 0.00000 0.00000 0.00008 0.00008 -1.77278 D10 -2.59246 0.00000 0.00000 0.00009 0.00009 -2.59237 D11 0.00003 0.00000 0.00000 0.00011 0.00011 0.00014 D12 1.91798 0.00000 0.00000 0.00020 0.00020 1.91819 D13 1.77273 0.00000 0.00000 0.00015 0.00015 1.77289 D14 -1.91797 0.00000 0.00000 0.00018 0.00018 -1.91779 D15 -0.00001 0.00000 0.00000 0.00027 0.00027 0.00026 D16 0.18730 0.00000 0.00000 -0.00041 -0.00041 0.18688 D17 -2.47156 0.00000 0.00000 -0.00032 -0.00032 -2.47188 D18 2.16085 0.00000 0.00000 -0.00042 -0.00042 2.16043 D19 0.99652 0.00000 0.00000 -0.00023 -0.00023 0.99629 D20 3.11067 0.00000 0.00000 -0.00022 -0.00022 3.11045 D21 -1.12706 0.00000 0.00000 -0.00018 -0.00018 -1.12724 D22 -3.03988 0.00000 0.00000 -0.00017 -0.00017 -3.04005 D23 -0.92573 0.00000 0.00000 -0.00016 -0.00016 -0.92589 D24 1.11973 0.00000 0.00000 -0.00012 -0.00012 1.11961 D25 -1.00146 0.00000 0.00000 -0.00020 -0.00020 -1.00166 D26 1.11269 0.00000 0.00000 -0.00019 -0.00019 1.11250 D27 -3.12503 0.00000 0.00000 -0.00015 -0.00015 -3.12518 D28 -0.18734 0.00000 0.00000 0.00026 0.00026 -0.18709 D29 2.47166 0.00000 0.00000 0.00026 0.00026 2.47192 D30 -2.16078 0.00000 0.00000 0.00023 0.00023 -2.16055 D31 -0.99649 0.00000 0.00000 -0.00023 -0.00023 -0.99672 D32 -3.11065 0.00000 0.00000 -0.00021 -0.00021 -3.11086 D33 1.12707 0.00000 0.00000 -0.00018 -0.00018 1.12689 D34 3.03987 0.00000 0.00000 -0.00016 -0.00016 3.03971 D35 0.92571 0.00000 0.00000 -0.00015 -0.00015 0.92557 D36 -1.11976 0.00000 0.00000 -0.00011 -0.00011 -1.11987 D37 1.00146 0.00000 0.00000 -0.00016 -0.00016 1.00130 D38 -1.11270 0.00000 0.00000 -0.00014 -0.00014 -1.11284 D39 3.12502 0.00000 0.00000 -0.00011 -0.00011 3.12491 D40 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00010 D41 2.89296 0.00000 0.00000 0.00012 0.00012 2.89308 D42 -2.89301 0.00000 0.00000 0.00012 0.00012 -2.89289 D43 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D44 -1.15236 0.00000 0.00000 -0.00006 -0.00006 -1.15242 D45 -2.98724 0.00000 0.00000 -0.00006 -0.00006 -2.98729 D46 0.58099 0.00000 0.00000 0.00009 0.00009 0.58108 D47 1.73966 0.00000 0.00000 -0.00004 -0.00004 1.73962 D48 -0.09522 0.00000 0.00000 -0.00003 -0.00003 -0.09525 D49 -2.81018 0.00000 0.00000 0.00011 0.00011 -2.81006 D50 1.15232 0.00000 0.00000 -0.00007 -0.00007 1.15225 D51 2.98722 0.00000 0.00000 -0.00004 -0.00004 2.98718 D52 -0.58093 0.00000 0.00000 0.00007 0.00007 -0.58086 D53 -1.73974 0.00000 0.00000 -0.00004 -0.00004 -1.73979 D54 0.09516 0.00000 0.00000 -0.00002 -0.00002 0.09514 D55 2.81020 0.00000 0.00000 0.00009 0.00009 2.81029 D56 -1.21337 0.00000 0.00000 -0.00044 -0.00044 -1.21382 D57 0.96159 0.00000 0.00000 -0.00048 -0.00048 0.96111 D58 2.96126 0.00000 0.00000 -0.00049 -0.00049 2.96077 D59 0.55047 0.00000 0.00000 -0.00054 -0.00054 0.54994 D60 2.72544 0.00000 0.00000 -0.00057 -0.00057 2.72486 D61 -1.55808 0.00000 0.00000 -0.00058 -0.00058 -1.55866 D62 -3.00529 0.00000 0.00000 -0.00043 -0.00043 -3.00572 D63 -0.83032 0.00000 0.00000 -0.00047 -0.00047 -0.83079 D64 1.16934 0.00000 0.00000 -0.00048 -0.00048 1.16887 D65 -2.96113 0.00000 0.00000 -0.00049 -0.00049 -2.96162 D66 -0.96146 0.00000 0.00000 -0.00048 -0.00048 -0.96194 D67 1.21349 0.00000 0.00000 -0.00045 -0.00045 1.21304 D68 1.55809 0.00000 0.00000 -0.00060 -0.00060 1.55749 D69 -2.72542 0.00000 0.00000 -0.00059 -0.00059 -2.72601 D70 -0.55048 0.00000 0.00000 -0.00056 -0.00056 -0.55103 D71 -1.16926 0.00000 0.00000 -0.00045 -0.00045 -1.16971 D72 0.83042 0.00000 0.00000 -0.00044 -0.00044 0.82997 D73 3.00536 0.00000 0.00000 -0.00041 -0.00041 3.00495 D74 -0.00001 0.00000 0.00000 0.00072 0.00072 0.00071 D75 -2.16734 0.00000 0.00000 0.00077 0.00077 -2.16657 D76 2.09730 0.00000 0.00000 0.00079 0.00079 2.09809 D77 -2.09733 0.00000 0.00000 0.00078 0.00078 -2.09655 D78 2.01852 0.00000 0.00000 0.00084 0.00084 2.01936 D79 -0.00003 0.00000 0.00000 0.00086 0.00086 0.00083 D80 2.16730 0.00000 0.00000 0.00077 0.00077 2.16807 D81 -0.00003 0.00000 0.00000 0.00082 0.00082 0.00079 D82 -2.01858 0.00000 0.00000 0.00084 0.00084 -2.01774 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-3.665597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3012 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R18 R(12,21) 1.5146 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5844 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5627 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5601 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8893 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.891 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2914 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2464 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9505 -DE/DX = 0.0 ! ! A9 A(3,2,13) 107.0535 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4619 -DE/DX = 0.0 ! ! A11 A(5,2,13) 88.5804 -DE/DX = 0.0 ! ! A12 A(9,2,13) 102.2651 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2502 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9508 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0471 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4619 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5787 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.2658 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8364 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8352 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5408 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.7621 -DE/DX = 0.0 ! ! A23 A(13,10,14) 120.131 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5417 -DE/DX = 0.0 ! ! A25 A(10,11,15) 119.7618 -DE/DX = 0.0 ! ! A26 A(12,11,15) 120.131 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.3148 -DE/DX = 0.0 ! ! A28 A(3,12,16) 99.4813 -DE/DX = 0.0 ! ! A29 A(3,12,21) 94.1884 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.0013 -DE/DX = 0.0 ! ! A31 A(11,12,21) 120.669 -DE/DX = 0.0 ! ! A32 A(16,12,21) 115.9489 -DE/DX = 0.0 ! ! A33 A(2,13,10) 97.3194 -DE/DX = 0.0 ! ! A34 A(2,13,17) 99.4779 -DE/DX = 0.0 ! ! A35 A(2,13,18) 94.1913 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.0007 -DE/DX = 0.0 ! ! A37 A(10,13,18) 120.6685 -DE/DX = 0.0 ! ! A38 A(17,13,18) 115.9482 -DE/DX = 0.0 ! ! A39 A(13,18,19) 108.0582 -DE/DX = 0.0 ! ! A40 A(13,18,20) 110.1647 -DE/DX = 0.0 ! ! A41 A(13,18,21) 112.8254 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3238 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1843 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9627 -DE/DX = 0.0 ! ! A45 A(12,21,18) 112.8256 -DE/DX = 0.0 ! ! A46 A(12,21,22) 110.1652 -DE/DX = 0.0 ! ! A47 A(12,21,23) 108.0577 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9631 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1837 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3236 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1506 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1574 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2859 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1513 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.1574 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2849 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0065 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5319 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -101.5771 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5369 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0015 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.8924 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 101.57 -DE/DX = 0.0 ! ! D14 D(13,2,3,8) -109.8916 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -0.0006 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7313 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.61 -DE/DX = 0.0 ! ! D18 D(13,2,9,1) 123.8077 -DE/DX = 0.0 ! ! D19 D(3,2,13,10) 57.0962 -DE/DX = 0.0 ! ! D20 D(3,2,13,17) 178.2283 -DE/DX = 0.0 ! ! D21 D(3,2,13,18) -64.5756 -DE/DX = 0.0 ! ! D22 D(5,2,13,10) -174.1722 -DE/DX = 0.0 ! ! D23 D(5,2,13,17) -53.0402 -DE/DX = 0.0 ! ! D24 D(5,2,13,18) 64.156 -DE/DX = 0.0 ! ! D25 D(9,2,13,10) -57.3795 -DE/DX = 0.0 ! ! D26 D(9,2,13,17) 63.7525 -DE/DX = 0.0 ! ! D27 D(9,2,13,18) -179.0513 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7339 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6157 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.8036 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.0946 -DE/DX = 0.0 ! ! D32 D(2,3,12,16) -178.2269 -DE/DX = 0.0 ! ! D33 D(2,3,12,21) 64.5763 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 174.1717 -DE/DX = 0.0 ! ! D35 D(6,3,12,16) 53.0395 -DE/DX = 0.0 ! ! D36 D(6,3,12,21) -64.1573 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.3794 -DE/DX = 0.0 ! ! D38 D(8,3,12,16) -63.7529 -DE/DX = 0.0 ! ! D39 D(8,3,12,21) 179.0503 -DE/DX = 0.0 ! ! D40 D(13,10,11,12) -0.0027 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) 165.7543 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) -165.7571 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -0.0001 -DE/DX = 0.0 ! ! D44 D(11,10,13,2) -66.0253 -DE/DX = 0.0 ! ! D45 D(11,10,13,17) -171.156 -DE/DX = 0.0 ! ! D46 D(11,10,13,18) 33.2884 -DE/DX = 0.0 ! ! D47 D(14,10,13,2) 99.675 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) -5.4557 -DE/DX = 0.0 ! ! D49 D(14,10,13,18) -161.0113 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 66.0229 -DE/DX = 0.0 ! ! D51 D(10,11,12,16) 171.155 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) -33.2847 -DE/DX = 0.0 ! ! D53 D(15,11,12,3) -99.68 -DE/DX = 0.0 ! ! D54 D(15,11,12,16) 5.4521 -DE/DX = 0.0 ! ! D55 D(15,11,12,21) 161.0124 -DE/DX = 0.0 ! ! D56 D(3,12,21,18) -69.5211 -DE/DX = 0.0 ! ! D57 D(3,12,21,22) 55.0952 -DE/DX = 0.0 ! ! D58 D(3,12,21,23) 169.6678 -DE/DX = 0.0 ! ! D59 D(11,12,21,18) 31.5397 -DE/DX = 0.0 ! ! D60 D(11,12,21,22) 156.156 -DE/DX = 0.0 ! ! D61 D(11,12,21,23) -89.2714 -DE/DX = 0.0 ! ! D62 D(16,12,21,18) -172.1903 -DE/DX = 0.0 ! ! D63 D(16,12,21,22) -47.574 -DE/DX = 0.0 ! ! D64 D(16,12,21,23) 66.9985 -DE/DX = 0.0 ! ! D65 D(2,13,18,19) -169.6601 -DE/DX = 0.0 ! ! D66 D(2,13,18,20) -55.0874 -DE/DX = 0.0 ! ! D67 D(2,13,18,21) 69.5278 -DE/DX = 0.0 ! ! D68 D(10,13,18,19) 89.272 -DE/DX = 0.0 ! ! D69 D(10,13,18,20) -156.1552 -DE/DX = 0.0 ! ! D70 D(10,13,18,21) -31.5401 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) -66.9934 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) 47.5793 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) 172.1945 -DE/DX = 0.0 ! ! D74 D(13,18,21,12) -0.0006 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -124.1796 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 120.1662 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -120.1683 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.6527 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0015 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 124.1773 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0018 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.6559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449043 1.006842 -0.154571 2 6 0 -2.311061 1.700118 -1.198649 3 6 0 -2.311476 0.316719 -1.199954 4 1 0 -0.150478 1.005787 0.897449 5 1 0 -2.638807 2.355481 -1.993958 6 1 0 -2.639689 -0.337000 -1.996419 7 1 0 0.439661 1.007151 -0.810460 8 8 0 -1.247723 -0.136674 -0.423472 9 8 0 -1.247003 2.151403 -0.421331 10 6 0 -3.812884 1.712466 1.201649 11 6 0 -3.813409 0.301028 1.200403 12 6 0 -4.136269 -0.358501 0.028726 13 6 0 -4.135202 2.374287 0.031109 14 1 0 -3.345916 2.251192 2.022290 15 1 0 -3.346840 -0.239489 2.020093 16 1 0 -3.999246 -1.437447 -0.024757 17 1 0 -3.997390 3.453227 -0.020462 18 6 0 -5.143174 1.787957 -0.935493 19 1 0 -6.140335 2.149148 -0.648434 20 1 0 -4.971741 2.181701 -1.946377 21 6 0 -5.143785 0.230297 -0.936843 22 1 0 -4.972692 -0.161837 -1.948409 23 1 0 -6.141227 -0.130599 -0.650383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244514 0.000000 3 C 2.244494 1.383399 0.000000 4 H 1.093567 3.089311 3.089309 0.000000 5 H 3.161842 1.081404 2.212270 4.046442 0.000000 6 H 3.161842 2.212303 1.081402 4.046446 2.692483 7 H 1.104529 2.863104 2.863068 1.806992 3.563093 8 O 1.420502 2.259511 1.392860 2.062522 3.257665 9 O 1.420536 1.392874 2.259517 2.062519 2.109958 10 C 3.694951 2.831440 3.157535 3.742345 3.464654 11 C 3.695008 3.157523 2.831565 3.742396 3.975476 12 C 3.936164 3.012598 2.301183 4.301452 3.701262 13 C 3.936007 2.300935 3.012487 4.301321 2.518025 14 H 3.831318 3.427689 3.898090 3.609310 4.079354 15 H 3.831413 3.898104 3.427834 3.609400 4.831955 16 H 4.312231 3.751307 2.703101 4.651115 4.484958 17 H 4.312025 2.702818 3.751158 4.650941 2.635428 18 C 4.822328 2.845669 3.202029 5.375731 2.777460 19 H 5.825768 3.894574 4.280436 6.290900 3.756822 20 H 5.004564 2.805395 3.333514 5.719676 2.339881 21 C 4.822403 3.202068 2.845816 5.375791 3.450915 22 H 5.004704 3.333661 2.805578 5.719791 3.433072 23 H 5.825852 4.280455 3.894754 6.290964 4.500304 6 7 8 9 10 6 H 0.000000 7 H 3.563094 0.000000 8 O 2.109943 2.074936 0.000000 9 O 3.257702 2.074986 2.288077 0.000000 10 C 3.975466 4.757119 3.555331 3.067649 0.000000 11 C 3.464732 4.757181 3.067783 3.555326 1.411438 12 C 2.518219 4.848543 2.932130 3.853572 2.401921 13 C 3.701150 4.848367 3.853453 2.931906 1.382773 14 H 4.831927 4.889038 4.010744 3.222836 1.087077 15 H 4.079453 4.889143 3.223022 4.010764 2.167297 16 H 2.635684 5.128087 3.069505 4.540038 3.385373 17 H 4.484817 5.127846 4.539876 3.069214 2.134911 18 C 3.450861 5.638558 4.375032 3.946720 2.518481 19 H 4.500280 6.680326 5.404927 4.898600 3.005084 20 H 3.432904 5.652711 4.643534 4.024966 3.387211 21 C 2.777593 5.638647 3.946836 4.375078 2.922545 22 H 2.340062 5.652877 4.025103 4.643684 3.844611 23 H 3.757018 6.680433 4.898765 5.404944 3.499727 11 12 13 14 15 11 C 0.000000 12 C 1.382766 0.000000 13 C 2.401916 2.732789 0.000000 14 H 2.167299 3.377787 2.145443 0.000000 15 H 1.087078 2.145437 3.377780 2.490682 0.000000 16 H 2.134911 1.088926 3.814567 4.268875 2.458077 17 H 3.385368 3.814574 1.088927 2.458077 4.268868 18 C 2.922547 2.559464 1.514632 3.491877 4.009095 19 H 3.499761 3.280721 2.129091 3.866776 4.542052 20 H 3.844591 3.324405 2.155768 4.289342 4.922941 21 C 2.518476 1.514627 2.559466 4.009092 3.491874 22 H 3.387211 2.155770 3.324426 4.922963 4.289340 23 H 3.005070 2.129081 3.280705 4.542012 3.866768 16 17 18 19 20 16 H 0.000000 17 H 4.890676 0.000000 18 C 3.541362 2.218834 0.000000 19 H 4.223375 2.585959 1.098723 0.000000 20 H 4.211484 2.505052 1.098321 1.746805 0.000000 21 C 2.218837 3.541363 1.557661 2.181348 2.203800 22 H 2.505038 4.211518 2.203806 2.897236 2.343539 23 H 2.585989 4.223345 2.181343 2.279748 2.897245 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098725 1.746804 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 2.587569 -0.000059 0.207443 2 6 0 0.755816 0.691728 -0.889805 3 6 0 0.755840 -0.691671 -0.889916 4 1 0 2.856075 -0.000111 1.267534 5 1 0 0.450644 1.346301 -1.694691 6 1 0 0.450616 -1.346182 -1.694828 7 1 0 3.494578 -0.000035 -0.422890 8 8 0 1.797197 -1.144058 -0.083081 9 8 0 1.797190 1.144019 -0.082916 10 6 0 -0.813709 0.705673 1.466770 11 6 0 -0.813788 -0.705764 1.466740 12 6 0 -1.102982 -1.366406 0.286926 13 6 0 -1.102778 1.366383 0.286956 14 1 0 -0.370441 1.245255 2.299898 15 1 0 -0.370577 -1.245427 2.299847 16 1 0 -0.964179 -2.445355 0.238305 17 1 0 -0.963869 2.445321 0.238387 18 6 0 -2.082664 0.778900 -0.707427 19 1 0 -3.087696 1.140024 -0.449176 20 1 0 -1.882648 1.171826 -1.713366 21 6 0 -2.082783 -0.778761 -0.707436 22 1 0 -1.882859 -1.171713 -1.713382 23 1 0 -3.087868 -1.139724 -0.449162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534337 0.9990355 0.9274135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 3 2PX -0.00013 -0.00024 -0.00093 -0.00014 0.00000 4 2PY -0.00039 0.00020 0.00000 0.00000 -0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00129 -0.00245 -0.01346 0.00269 0.00000 7 3PX 0.00038 0.00072 0.00021 -0.00125 0.00000 8 3PY 0.00105 -0.00055 0.00000 0.00000 -0.00003 9 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 10 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 11 4YY 0.00018 0.00033 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00017 -0.00009 0.00000 0.00000 -0.00004 14 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70169 0.70272 17 2S -0.00002 0.00029 -0.00037 0.03458 0.03564 18 2PX -0.00012 0.00023 0.00006 0.00042 0.00032 19 2PY -0.00002 0.00015 0.00013 0.00028 -0.00007 20 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 21 3S 0.00083 -0.00192 0.00100 -0.00726 -0.01891 22 3PX 0.00077 -0.00083 0.00084 0.00005 0.00002 23 3PY 0.00018 -0.00065 -0.00051 -0.00056 0.00447 24 3PZ 0.00069 -0.00078 0.00071 -0.00060 -0.00249 25 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 26 4YY -0.00013 0.00006 -0.00003 -0.00642 -0.00590 27 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 28 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 29 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 30 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70238 -0.70203 32 2S 0.00025 0.00015 -0.00037 0.03462 -0.03560 33 2PX 0.00026 0.00003 0.00006 0.00042 -0.00032 34 2PY -0.00014 -0.00007 -0.00013 -0.00028 -0.00007 35 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 36 3S -0.00205 -0.00040 0.00100 -0.00728 0.01890 37 3PX -0.00112 0.00017 0.00084 0.00005 -0.00002 38 3PY 0.00064 0.00022 0.00051 0.00055 0.00447 39 3PZ -0.00103 0.00013 0.00071 -0.00060 0.00249 40 4XX 0.00010 0.00001 0.00012 -0.00638 0.00611 41 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00589 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 43 4XY -0.00006 -0.00004 0.00004 -0.00009 -0.00004 44 4XZ 0.00007 0.00001 0.00017 0.00020 -0.00020 45 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 47 2S 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13 C 1S 1.99262 130 2S 0.70375 131 2PX 0.60225 132 2PY 0.72573 133 2PZ 0.69718 134 3S 0.58679 135 3PX 0.33971 136 3PY 0.24544 137 3PZ 0.24617 138 4XX -0.01606 139 4YY 0.01166 140 4ZZ -0.00554 141 4XY 0.00345 142 4XZ 0.00783 143 4YZ 0.00693 144 14 H 1S 0.53326 145 2S 0.34344 146 15 H 1S 0.53326 147 2S 0.34344 148 16 H 1S 0.53316 149 2S 0.34212 150 17 H 1S 0.53316 151 2S 0.34211 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70887 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27243 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.52925 168 2S 0.32172 169 20 H 1S 0.53342 170 2S 0.33924 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70886 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58577 177 3PX 0.31163 178 3PY 0.27242 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00535 185 4YZ 0.00752 186 22 H 1S 0.53342 187 2S 0.33923 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653408 -0.062515 -0.062517 0.370049 0.005511 0.005511 2 C -0.062515 4.925856 0.511386 0.005087 0.363408 -0.045552 3 C -0.062517 0.511386 4.925817 0.005087 -0.045552 0.363412 4 H 0.370049 0.005087 0.005087 0.603049 -0.000316 -0.000316 5 H 0.005511 0.363408 -0.045552 -0.000316 0.566962 -0.000241 6 H 0.005511 -0.045552 0.363412 -0.000316 -0.000241 0.566947 7 H 0.344920 0.005053 0.005054 -0.067640 0.000722 0.000722 8 O 0.265677 -0.040900 0.232657 -0.034075 0.002095 -0.034868 9 O 0.265668 0.232642 -0.040899 -0.034076 -0.034866 0.002095 10 C 0.002094 -0.014285 -0.027139 -0.000027 -0.000241 0.001155 11 C 0.002093 -0.027133 -0.014268 -0.000026 0.001155 -0.000242 12 C 0.001061 -0.005093 0.108659 0.000223 0.001566 -0.025379 13 C 0.001062 0.108681 -0.005099 0.000223 -0.025393 0.001566 14 H 0.000109 0.000046 0.000247 0.000087 -0.000105 0.000012 15 H 0.000109 0.000247 0.000047 0.000087 0.000012 -0.000105 16 H -0.000074 0.000944 -0.008922 0.000003 -0.000045 0.000007 17 H -0.000074 -0.008928 0.000945 0.000003 0.000006 -0.000045 18 C 0.000003 -0.016337 -0.008677 -0.000003 -0.002067 0.000177 19 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 20 H -0.000011 -0.005289 0.000464 -0.000001 0.007915 -0.000511 21 C 0.000003 -0.008675 -0.016322 -0.000003 0.000177 -0.002065 22 H -0.000011 0.000463 -0.005288 -0.000001 -0.000511 0.007911 23 H 0.000000 0.000388 0.002106 0.000000 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.344920 0.265677 0.265668 0.002094 0.002093 0.001061 2 C 0.005053 -0.040900 0.232642 -0.014285 -0.027133 -0.005093 3 C 0.005054 0.232657 -0.040899 -0.027139 -0.014268 0.108659 4 H -0.067640 -0.034075 -0.034076 -0.000027 -0.000026 0.000223 5 H 0.000722 0.002095 -0.034866 -0.000241 0.001155 0.001566 6 H 0.000722 -0.034868 0.002095 0.001155 -0.000242 -0.025379 7 H 0.685970 -0.050481 -0.050475 0.000173 0.000173 -0.000104 8 O -0.050481 8.198847 -0.046022 0.002495 0.001625 -0.020435 9 O -0.050475 -0.046022 8.198897 0.001625 0.002493 -0.000063 10 C 0.000173 0.002495 0.001625 4.863748 0.513834 -0.040454 11 C 0.000173 0.001625 0.002493 0.513834 4.863717 0.567575 12 C -0.000104 -0.020435 -0.000063 -0.040454 0.567575 4.996725 13 C -0.000104 -0.000063 -0.020446 0.567558 -0.040450 -0.023077 14 H 0.000002 -0.000013 0.000455 0.366954 -0.050069 0.005863 15 H 0.000002 0.000454 -0.000013 -0.050070 0.366953 -0.049076 16 H 0.000000 0.000694 -0.000014 0.007059 -0.038390 0.361729 17 H 0.000000 -0.000014 0.000694 -0.038390 0.007059 0.000197 18 C 0.000003 0.000172 0.000367 -0.024795 -0.030117 -0.035091 19 H 0.000000 -0.000001 -0.000024 -0.005806 0.001827 0.002205 20 H 0.000001 -0.000004 0.000142 0.003490 0.000899 0.001629 21 C 0.000003 0.000367 0.000172 -0.030117 -0.024797 0.371244 22 H 0.000001 0.000142 -0.000004 0.000899 0.003489 -0.037706 23 H 0.000000 -0.000024 -0.000001 0.001827 -0.005807 -0.034292 13 14 15 16 17 18 1 C 0.001062 0.000109 0.000109 -0.000074 -0.000074 0.000003 2 C 0.108681 0.000046 0.000247 0.000944 -0.008928 -0.016337 3 C -0.005099 0.000247 0.000047 -0.008922 0.000945 -0.008677 4 H 0.000223 0.000087 0.000087 0.000003 0.000003 -0.000003 5 H -0.025393 -0.000105 0.000012 -0.000045 0.000006 -0.002067 6 H 0.001566 0.000012 -0.000105 0.000007 -0.000045 0.000177 7 H -0.000104 0.000002 0.000002 0.000000 0.000000 0.000003 8 O -0.000063 -0.000013 0.000454 0.000694 -0.000014 0.000172 9 O -0.020446 0.000455 -0.000013 -0.000014 0.000694 0.000367 10 C 0.567558 0.366954 -0.050070 0.007059 -0.038390 -0.024795 11 C -0.040450 -0.050069 0.366953 -0.038390 0.007059 -0.030117 12 C -0.023077 0.005863 -0.049076 0.361729 0.000197 -0.035091 13 C 4.996763 -0.049075 0.005863 0.000197 0.361728 0.371235 14 H -0.049075 0.612029 -0.007056 -0.000146 -0.007911 0.005622 15 H 0.005863 -0.007056 0.612033 -0.007911 -0.000146 -0.000116 16 H 0.000197 -0.000146 -0.007911 0.610154 -0.000003 0.005215 17 H 0.361728 -0.007911 -0.000146 -0.000003 0.610153 -0.053191 18 C 0.371235 0.005622 -0.000116 0.005215 -0.053191 5.075095 19 H -0.034287 -0.000064 -0.000002 -0.000109 -0.000542 0.368642 20 H -0.037711 -0.000185 0.000016 -0.000165 -0.001211 0.356909 21 C -0.035090 -0.000116 0.005622 -0.053192 0.005215 0.329146 22 H 0.001629 0.000016 -0.000185 -0.001212 -0.000165 -0.028744 23 H 0.002205 -0.000002 -0.000064 -0.000542 -0.000109 -0.035155 19 20 21 22 23 1 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 2 C 0.002107 -0.005289 -0.008675 0.000463 0.000388 3 C 0.000388 0.000464 -0.016322 -0.005288 0.002106 4 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 5 H -0.000275 0.007915 0.000177 -0.000511 0.000014 6 H 0.000014 -0.000511 -0.002065 0.007911 -0.000275 7 H 0.000000 0.000001 0.000003 0.000001 0.000000 8 O -0.000001 -0.000004 0.000367 0.000142 -0.000024 9 O -0.000024 0.000142 0.000172 -0.000004 -0.000001 10 C -0.005806 0.003490 -0.030117 0.000899 0.001827 11 C 0.001827 0.000899 -0.024797 0.003489 -0.005807 12 C 0.002205 0.001629 0.371244 -0.037706 -0.034292 13 C -0.034287 -0.037711 -0.035090 0.001629 0.002205 14 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 15 H -0.000002 0.000016 0.005622 -0.000185 -0.000064 16 H -0.000109 -0.000165 -0.053192 -0.001212 -0.000542 17 H -0.000542 -0.001211 0.005215 -0.000165 -0.000109 18 C 0.368642 0.356909 0.329146 -0.028744 -0.035155 19 H 0.601468 -0.043449 -0.035153 0.004711 -0.010679 20 H -0.043449 0.625249 -0.028745 -0.011487 0.004711 21 C -0.035153 -0.028745 5.075072 0.356911 0.368645 22 H 0.004711 -0.011487 0.356911 0.625241 -0.043450 23 H -0.010679 0.004711 0.368645 -0.043450 0.601473 Mulliken charges: 1 1 C 0.207920 2 C 0.078400 3 C 0.078415 4 H 0.152583 5 H 0.160068 6 H 0.160068 7 H 0.126007 8 O -0.478325 9 O -0.478349 10 C -0.101586 11 C -0.101592 12 C -0.147905 13 C -0.147913 14 H 0.123301 15 H 0.123300 16 H 0.124723 17 H 0.124729 18 C -0.278291 19 H 0.149028 20 H 0.127344 21 C -0.278301 22 H 0.127348 23 H 0.149029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486511 2 C 0.238468 3 C 0.238484 8 O -0.478325 9 O -0.478349 10 C 0.021715 11 C 0.021708 12 C -0.023182 13 C -0.023184 18 C -0.001919 21 C -0.001924 Electronic spatial extent (au): = 1485.1839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0002 XZ= 2.8237 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0002 XZ= 2.8237 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7725 YYY= 0.0001 ZZZ= -0.9013 XYY= -4.0794 XXY= -0.0011 XXZ= 0.4492 XZZ= 11.0201 YZZ= -0.0011 YYZ= -2.8064 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9185 YYYY= -453.5176 ZZZZ= -374.8173 XXXY= -0.0046 XXXZ= 18.8636 YYYX= 0.0012 YYYZ= -0.0001 ZZZX= 10.3953 ZZZY= 0.0015 XXYY= -281.2266 XXZZ= -255.2301 YYZZ= -134.5003 XXYZ= -0.0008 YYXZ= 1.1857 ZZXY= 0.0001 N-N= 6.491438602239D+02 E-N=-2.463395497396D+03 KE= 4.958692715040D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026248 2 O -19.168141 29.026371 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891274 9 O -10.184984 15.885141 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102111 2.290460 13 O -1.006402 2.783781 14 O -0.830584 1.393774 15 O -0.761096 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871422 19 O -0.607847 1.695874 20 O -0.606734 1.506001 21 O -0.585296 1.405904 22 O -0.528808 1.344201 23 O -0.500670 1.235690 24 O -0.494694 0.988510 25 O -0.470844 1.372462 26 O -0.453093 1.129653 27 O -0.451444 1.558072 28 O -0.439883 1.455847 29 O -0.408474 1.373779 30 O -0.397520 1.222883 31 O -0.388483 1.335085 32 O -0.379527 1.738239 33 O -0.362685 1.577622 34 O -0.351211 2.029848 35 O -0.345824 1.372104 36 O -0.328490 2.080036 37 O -0.322521 1.474976 38 O -0.317249 1.376131 39 O -0.274649 1.485732 40 O -0.196484 1.364429 41 O -0.190521 1.731234 42 V -0.004622 1.485917 43 V 0.015430 1.609510 44 V 0.081001 0.915252 45 V 0.109307 1.687692 46 V 0.112674 1.183799 47 V 0.119657 0.934100 48 V 0.130575 1.027769 49 V 0.133831 1.168457 50 V 0.145671 1.769734 51 V 0.154504 1.476349 52 V 0.169648 1.340554 53 V 0.171647 1.166186 54 V 0.175194 1.480463 55 V 0.180018 1.673840 56 V 0.197234 1.280027 57 V 0.202999 1.210227 58 V 0.212515 2.247449 59 V 0.242896 1.377344 60 V 0.243184 1.426400 61 V 0.247893 1.298395 62 V 0.305768 1.659871 63 V 0.317431 1.461579 64 V 0.328665 1.784530 65 V 0.375846 2.420454 66 V 0.435524 1.974849 67 V 0.470782 1.836080 68 V 0.482679 1.849490 69 V 0.487323 1.723679 70 V 0.505737 1.943734 71 V 0.530411 2.088484 72 V 0.534106 2.109327 73 V 0.546824 2.682784 74 V 0.570172 2.010559 75 V 0.573646 2.105224 76 V 0.582493 1.892966 77 V 0.582917 2.333062 78 V 0.605968 2.037506 79 V 0.626452 1.941506 80 V 0.646686 2.544735 81 V 0.651716 2.585722 82 V 0.680281 2.396440 83 V 0.691770 2.207387 84 V 0.725480 2.419991 85 V 0.738151 2.502922 86 V 0.747077 2.102207 87 V 0.763054 2.595454 88 V 0.804861 2.689980 89 V 0.813010 2.493195 90 V 0.824743 2.636356 91 V 0.835674 2.550309 92 V 0.847822 2.543947 93 V 0.849115 2.717504 94 V 0.859129 2.467512 95 V 0.866605 2.758915 96 V 0.882312 2.477211 97 V 0.888053 2.763378 98 V 0.891083 2.716588 99 V 0.897254 2.421000 100 V 0.904021 2.640325 101 V 0.919494 2.645920 102 V 0.950560 2.581727 103 V 0.962272 2.723157 104 V 0.973372 2.502515 105 V 0.985601 2.702224 106 V 1.011340 2.626608 107 V 1.053428 2.444087 108 V 1.076134 2.863379 109 V 1.120404 2.670356 110 V 1.129681 2.448666 111 V 1.140314 2.491351 112 V 1.148117 2.912396 113 V 1.199603 2.731507 114 V 1.202988 2.410053 115 V 1.251523 2.443009 116 V 1.289951 2.614880 117 V 1.314308 3.088001 118 V 1.329328 2.513730 119 V 1.399911 2.550933 120 V 1.415035 2.593769 121 V 1.441391 2.613842 122 V 1.462967 2.614738 123 V 1.486721 2.665738 124 V 1.533131 2.751254 125 V 1.563896 2.815452 126 V 1.584153 2.784706 127 V 1.628988 2.826454 128 V 1.644039 2.794688 129 V 1.679821 2.875020 130 V 1.732442 2.883934 131 V 1.746849 2.873359 132 V 1.759795 3.108723 133 V 1.792173 3.008138 134 V 1.857993 3.081151 135 V 1.870879 3.167646 136 V 1.893830 3.375174 137 V 1.898629 3.265970 138 V 1.944164 3.272821 139 V 1.961288 3.454038 140 V 1.963137 3.440056 141 V 1.988869 3.731191 142 V 2.013184 3.677505 143 V 2.015464 3.676458 144 V 2.023230 3.500478 145 V 2.059280 3.569040 146 V 2.077818 3.498434 147 V 2.098786 3.469653 148 V 2.113555 3.535484 149 V 2.181199 3.674521 150 V 2.183688 3.631482 151 V 2.237852 3.551342 152 V 2.261895 3.625827 153 V 2.278259 3.581041 154 V 2.279628 3.533978 155 V 2.316282 3.724496 156 V 2.318616 3.591502 157 V 2.372398 3.754116 158 V 2.414593 3.847206 159 V 2.448609 3.809422 160 V 2.459890 3.794903 161 V 2.464058 3.874369 162 V 2.482321 3.840139 163 V 2.510885 4.035247 164 V 2.550389 3.953461 165 V 2.590765 4.382802 166 V 2.633652 4.414822 167 V 2.648746 4.252935 168 V 2.674128 4.230534 169 V 2.691907 4.389542 170 V 2.701520 4.314787 171 V 2.754773 4.306889 172 V 2.767563 4.287535 173 V 2.803451 4.638559 174 V 2.888692 4.501864 175 V 2.896766 4.660111 176 V 2.943394 4.756899 177 V 3.132753 4.935495 178 V 3.137583 4.878411 179 V 4.011848 10.923790 180 V 4.124326 10.774162 181 V 4.127727 10.127343 182 V 4.223110 10.317881 183 V 4.288372 10.231853 184 V 4.360762 10.435628 185 V 4.379900 10.329681 186 V 4.448621 10.394593 187 V 4.509001 10.502717 188 V 4.603251 10.567463 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692715040D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|RT1714|13-D ec-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.4490430951,1.006841539,-0.1545707295|C,-2.3110609043,1.70011797 26,-1.1986491389|C,-2.3114764177,0.316719186,-1.1999540595|H,-0.150478 18,1.0057873192,0.8974494114|H,-2.6388074963,2.3554810856,-1.993958492 6|H,-2.6396889577,-0.337000478,-1.9964190036|H,0.4396606592,1.00715116 4,-0.8104596088|O,-1.2477233962,-0.1366738619,-0.4234721202|O,-1.24700 34163,2.1514025137,-0.4213312811|C,-3.8128836338,1.7124655858,1.201648 6259|C,-3.8134086847,0.3010284291,1.2004025144|C,-4.1362686406,-0.3585 006081,0.0287262439|C,-4.1352018933,2.3742874448,0.0311090253|H,-3.345 9156222,2.2511918687,2.0222896824|H,-3.3468395354,-0.2394894119,2.0200 926022|H,-3.9992458085,-1.4374468094,-0.0247567528|H,-3.9973904651,3.4 532269031,-0.0204619783|C,-5.1431740245,1.7879568872,-0.9354930933|H,- 6.1403354146,2.1491475298,-0.6484338451|H,-4.9717411649,2.1817009774,- 1.9463768269|C,-5.1437849086,0.2302967185,-0.9368431313|H,-4.972691907 7,-0.1618369262,-1.9484093674|H,-6.1412267916,-0.1305994992,-0.6503826 762||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.515e-00 9|RMSF=2.747e-006|Dipole=-0.0623658,0.000366,-0.4249486|Quadrupole=0.4 505898,-1.7112365,1.2606467,-0.0026907,2.1258044,-0.0034504|PG=C01 [X( C9H12O2)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 28 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 16:14:18 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4490430951,1.006841539,-0.1545707295 C,0,-2.3110609043,1.7001179726,-1.1986491389 C,0,-2.3114764177,0.316719186,-1.1999540595 H,0,-0.15047818,1.0057873192,0.8974494114 H,0,-2.6388074963,2.3554810856,-1.9939584926 H,0,-2.6396889577,-0.337000478,-1.9964190036 H,0,0.4396606592,1.007151164,-0.8104596088 O,0,-1.2477233962,-0.1366738619,-0.4234721202 O,0,-1.2470034163,2.1514025137,-0.4213312811 C,0,-3.8128836338,1.7124655858,1.2016486259 C,0,-3.8134086847,0.3010284291,1.2004025144 C,0,-4.1362686406,-0.3585006081,0.0287262439 C,0,-4.1352018933,2.3742874448,0.0311090253 H,0,-3.3459156222,2.2511918687,2.0222896824 H,0,-3.3468395354,-0.2394894119,2.0200926022 H,0,-3.9992458085,-1.4374468094,-0.0247567528 H,0,-3.9973904651,3.4532269031,-0.0204619783 C,0,-5.1431740245,1.7879568872,-0.9354930933 H,0,-6.1403354146,2.1491475298,-0.6484338451 H,0,-4.9717411649,2.1817009774,-1.9463768269 C,0,-5.1437849086,0.2302967185,-0.9368431313 H,0,-4.9726919077,-0.1618369262,-1.9484093674 H,0,-6.1412267916,-0.1305994992,-0.6503826762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(12,21) 1.5146 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5844 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5627 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5601 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8893 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.891 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2914 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2464 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9505 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 107.0535 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4619 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 88.5804 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 102.2651 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2502 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9508 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.0471 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4619 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.5787 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.2658 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.8364 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8352 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 118.5408 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 119.7621 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 120.131 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.5417 calculate D2E/DX2 analytically ! ! A25 A(10,11,15) 119.7618 calculate D2E/DX2 analytically ! ! A26 A(12,11,15) 120.131 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.3148 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 99.4813 calculate D2E/DX2 analytically ! ! A29 A(3,12,21) 94.1884 calculate D2E/DX2 analytically ! ! A30 A(11,12,16) 119.0013 calculate D2E/DX2 analytically ! ! A31 A(11,12,21) 120.669 calculate D2E/DX2 analytically ! ! A32 A(16,12,21) 115.9489 calculate D2E/DX2 analytically ! ! A33 A(2,13,10) 97.3194 calculate D2E/DX2 analytically ! ! A34 A(2,13,17) 99.4779 calculate D2E/DX2 analytically ! ! A35 A(2,13,18) 94.1913 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.0007 calculate D2E/DX2 analytically ! ! A37 A(10,13,18) 120.6685 calculate D2E/DX2 analytically ! ! A38 A(17,13,18) 115.9482 calculate D2E/DX2 analytically ! ! A39 A(13,18,19) 108.0582 calculate D2E/DX2 analytically ! ! A40 A(13,18,20) 110.1647 calculate D2E/DX2 analytically ! ! A41 A(13,18,21) 112.8254 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3238 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.1843 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9627 calculate D2E/DX2 analytically ! ! A45 A(12,21,18) 112.8256 calculate D2E/DX2 analytically ! ! A46 A(12,21,22) 110.1652 calculate D2E/DX2 analytically ! ! A47 A(12,21,23) 108.0577 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.9631 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.1837 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3236 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 136.1506 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -102.1574 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.2859 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -136.1513 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 102.1574 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.2849 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0065 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 148.5319 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -101.5771 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -148.5369 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0015 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 109.8924 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,6) 101.57 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,8) -109.8916 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -0.0006 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 10.7313 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -141.61 calculate D2E/DX2 analytically ! ! D18 D(13,2,9,1) 123.8077 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,10) 57.0962 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,17) 178.2283 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,18) -64.5756 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,10) -174.1722 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,17) -53.0402 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,18) 64.156 calculate D2E/DX2 analytically ! ! D25 D(9,2,13,10) -57.3795 calculate D2E/DX2 analytically ! ! D26 D(9,2,13,17) 63.7525 calculate D2E/DX2 analytically ! ! D27 D(9,2,13,18) -179.0513 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -10.7339 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 141.6157 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -123.8036 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.0946 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,16) -178.2269 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,21) 64.5763 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 174.1717 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,16) 53.0395 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,21) -64.1573 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.3794 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,16) -63.7529 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,21) 179.0503 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,12) -0.0027 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) 165.7543 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,12) -165.7571 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) -0.0001 calculate D2E/DX2 analytically ! ! D44 D(11,10,13,2) -66.0253 calculate D2E/DX2 analytically ! ! D45 D(11,10,13,17) -171.156 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,18) 33.2884 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,2) 99.675 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,17) -5.4557 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,18) -161.0113 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 66.0229 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,16) 171.155 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,21) -33.2847 calculate D2E/DX2 analytically ! ! D53 D(15,11,12,3) -99.68 calculate D2E/DX2 analytically ! ! D54 D(15,11,12,16) 5.4521 calculate D2E/DX2 analytically ! ! D55 D(15,11,12,21) 161.0124 calculate D2E/DX2 analytically ! ! D56 D(3,12,21,18) -69.5211 calculate D2E/DX2 analytically ! ! D57 D(3,12,21,22) 55.0952 calculate D2E/DX2 analytically ! ! D58 D(3,12,21,23) 169.6678 calculate D2E/DX2 analytically ! ! D59 D(11,12,21,18) 31.5397 calculate D2E/DX2 analytically ! ! D60 D(11,12,21,22) 156.156 calculate D2E/DX2 analytically ! ! D61 D(11,12,21,23) -89.2714 calculate D2E/DX2 analytically ! ! D62 D(16,12,21,18) -172.1903 calculate D2E/DX2 analytically ! ! D63 D(16,12,21,22) -47.574 calculate D2E/DX2 analytically ! ! D64 D(16,12,21,23) 66.9985 calculate D2E/DX2 analytically ! ! D65 D(2,13,18,19) -169.6601 calculate D2E/DX2 analytically ! ! D66 D(2,13,18,20) -55.0874 calculate D2E/DX2 analytically ! ! D67 D(2,13,18,21) 69.5278 calculate D2E/DX2 analytically ! ! D68 D(10,13,18,19) 89.272 calculate D2E/DX2 analytically ! ! D69 D(10,13,18,20) -156.1552 calculate D2E/DX2 analytically ! ! D70 D(10,13,18,21) -31.5401 calculate D2E/DX2 analytically ! ! D71 D(17,13,18,19) -66.9934 calculate D2E/DX2 analytically ! ! D72 D(17,13,18,20) 47.5793 calculate D2E/DX2 analytically ! ! D73 D(17,13,18,21) 172.1945 calculate D2E/DX2 analytically ! ! D74 D(13,18,21,12) -0.0006 calculate D2E/DX2 analytically ! ! D75 D(13,18,21,22) -124.1796 calculate D2E/DX2 analytically ! ! D76 D(13,18,21,23) 120.1662 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,12) -120.1683 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 115.6527 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0015 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,12) 124.1773 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.0018 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -115.6559 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449043 1.006842 -0.154571 2 6 0 -2.311061 1.700118 -1.198649 3 6 0 -2.311476 0.316719 -1.199954 4 1 0 -0.150478 1.005787 0.897449 5 1 0 -2.638807 2.355481 -1.993958 6 1 0 -2.639689 -0.337000 -1.996419 7 1 0 0.439661 1.007151 -0.810460 8 8 0 -1.247723 -0.136674 -0.423472 9 8 0 -1.247003 2.151403 -0.421331 10 6 0 -3.812884 1.712466 1.201649 11 6 0 -3.813409 0.301028 1.200403 12 6 0 -4.136269 -0.358501 0.028726 13 6 0 -4.135202 2.374287 0.031109 14 1 0 -3.345916 2.251192 2.022290 15 1 0 -3.346840 -0.239489 2.020093 16 1 0 -3.999246 -1.437447 -0.024757 17 1 0 -3.997390 3.453227 -0.020462 18 6 0 -5.143174 1.787957 -0.935493 19 1 0 -6.140335 2.149148 -0.648434 20 1 0 -4.971741 2.181701 -1.946377 21 6 0 -5.143785 0.230297 -0.936843 22 1 0 -4.972692 -0.161837 -1.948409 23 1 0 -6.141227 -0.130599 -0.650383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244514 0.000000 3 C 2.244494 1.383399 0.000000 4 H 1.093567 3.089311 3.089309 0.000000 5 H 3.161842 1.081404 2.212270 4.046442 0.000000 6 H 3.161842 2.212303 1.081402 4.046446 2.692483 7 H 1.104529 2.863104 2.863068 1.806992 3.563093 8 O 1.420502 2.259511 1.392860 2.062522 3.257665 9 O 1.420536 1.392874 2.259517 2.062519 2.109958 10 C 3.694951 2.831440 3.157535 3.742345 3.464654 11 C 3.695008 3.157523 2.831565 3.742396 3.975476 12 C 3.936164 3.012598 2.301183 4.301452 3.701262 13 C 3.936007 2.300935 3.012487 4.301321 2.518025 14 H 3.831318 3.427689 3.898090 3.609310 4.079354 15 H 3.831413 3.898104 3.427834 3.609400 4.831955 16 H 4.312231 3.751307 2.703101 4.651115 4.484958 17 H 4.312025 2.702818 3.751158 4.650941 2.635428 18 C 4.822328 2.845669 3.202029 5.375731 2.777460 19 H 5.825768 3.894574 4.280436 6.290900 3.756822 20 H 5.004564 2.805395 3.333514 5.719676 2.339881 21 C 4.822403 3.202068 2.845816 5.375791 3.450915 22 H 5.004704 3.333661 2.805578 5.719791 3.433072 23 H 5.825852 4.280455 3.894754 6.290964 4.500304 6 7 8 9 10 6 H 0.000000 7 H 3.563094 0.000000 8 O 2.109943 2.074936 0.000000 9 O 3.257702 2.074986 2.288077 0.000000 10 C 3.975466 4.757119 3.555331 3.067649 0.000000 11 C 3.464732 4.757181 3.067783 3.555326 1.411438 12 C 2.518219 4.848543 2.932130 3.853572 2.401921 13 C 3.701150 4.848367 3.853453 2.931906 1.382773 14 H 4.831927 4.889038 4.010744 3.222836 1.087077 15 H 4.079453 4.889143 3.223022 4.010764 2.167297 16 H 2.635684 5.128087 3.069505 4.540038 3.385373 17 H 4.484817 5.127846 4.539876 3.069214 2.134911 18 C 3.450861 5.638558 4.375032 3.946720 2.518481 19 H 4.500280 6.680326 5.404927 4.898600 3.005084 20 H 3.432904 5.652711 4.643534 4.024966 3.387211 21 C 2.777593 5.638647 3.946836 4.375078 2.922545 22 H 2.340062 5.652877 4.025103 4.643684 3.844611 23 H 3.757018 6.680433 4.898765 5.404944 3.499727 11 12 13 14 15 11 C 0.000000 12 C 1.382766 0.000000 13 C 2.401916 2.732789 0.000000 14 H 2.167299 3.377787 2.145443 0.000000 15 H 1.087078 2.145437 3.377780 2.490682 0.000000 16 H 2.134911 1.088926 3.814567 4.268875 2.458077 17 H 3.385368 3.814574 1.088927 2.458077 4.268868 18 C 2.922547 2.559464 1.514632 3.491877 4.009095 19 H 3.499761 3.280721 2.129091 3.866776 4.542052 20 H 3.844591 3.324405 2.155768 4.289342 4.922941 21 C 2.518476 1.514627 2.559466 4.009092 3.491874 22 H 3.387211 2.155770 3.324426 4.922963 4.289340 23 H 3.005070 2.129081 3.280705 4.542012 3.866768 16 17 18 19 20 16 H 0.000000 17 H 4.890676 0.000000 18 C 3.541362 2.218834 0.000000 19 H 4.223375 2.585959 1.098723 0.000000 20 H 4.211484 2.505052 1.098321 1.746805 0.000000 21 C 2.218837 3.541363 1.557661 2.181348 2.203800 22 H 2.505038 4.211518 2.203806 2.897236 2.343539 23 H 2.585989 4.223345 2.181343 2.279748 2.897245 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.098725 1.746804 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 2.587569 -0.000059 0.207443 2 6 0 0.755816 0.691728 -0.889805 3 6 0 0.755840 -0.691671 -0.889916 4 1 0 2.856075 -0.000111 1.267534 5 1 0 0.450644 1.346301 -1.694691 6 1 0 0.450616 -1.346182 -1.694828 7 1 0 3.494578 -0.000035 -0.422890 8 8 0 1.797197 -1.144058 -0.083081 9 8 0 1.797190 1.144019 -0.082916 10 6 0 -0.813709 0.705673 1.466770 11 6 0 -0.813788 -0.705764 1.466740 12 6 0 -1.102982 -1.366406 0.286926 13 6 0 -1.102778 1.366383 0.286956 14 1 0 -0.370441 1.245255 2.299898 15 1 0 -0.370577 -1.245427 2.299847 16 1 0 -0.964179 -2.445355 0.238305 17 1 0 -0.963869 2.445321 0.238387 18 6 0 -2.082664 0.778900 -0.707427 19 1 0 -3.087696 1.140024 -0.449176 20 1 0 -1.882648 1.171826 -1.713366 21 6 0 -2.082783 -0.778761 -0.707436 22 1 0 -1.882859 -1.171713 -1.713382 23 1 0 -3.087868 -1.139724 -0.449162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534337 0.9990355 0.9274135 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889797011087 -0.000112114804 0.392009518323 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 4.889797011087 -0.000112114804 0.392009518323 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 4.889797011087 -0.000112114804 0.392009518323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889797011087 -0.000112114804 0.392009518323 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428285248200 1.307176560209 -1.681488513130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428285248200 1.307176560209 -1.681488513130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428285248200 1.307176560209 -1.681488513130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428285248200 1.307176560209 -1.681488513130 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428331005908 -1.307069551231 -1.681696880993 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428331005908 -1.307069551231 -1.681696880993 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428331005908 -1.307069551231 -1.681696880993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428331005908 -1.307069551231 -1.681696880993 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 5.397200083584 -0.000210376403 2.395291200219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 5.397200083584 -0.000210376403 2.395291200219 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851594216472 2.544140212556 -3.202500930658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851594216472 2.544140212556 -3.202500930658 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851541580078 -2.543914950814 -3.202760723231 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 0.851541580078 -2.543914950814 -3.202760723231 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.603795305270 -0.000066783660 -0.799147173994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.603795305270 -0.000066783660 -0.799147173994 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396210725956 -2.161957031253 -0.157001269257 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 O8 Shell 22 SP 3 bf 55 - 58 3.396210725956 -2.161957031253 -0.157001269257 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 O8 Shell 23 SP 1 bf 59 - 62 3.396210725956 -2.161957031253 -0.157001269257 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396210725956 -2.161957031253 -0.157001269257 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396197827581 2.161882785196 -0.156687817731 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 O9 Shell 26 SP 3 bf 70 - 73 3.396197827581 2.161882785196 -0.156687817731 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 O9 Shell 27 SP 1 bf 74 - 77 3.396197827581 2.161882785196 -0.156687817731 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396197827581 2.161882785196 -0.156687817731 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537687416548 1.333529459600 2.771794444076 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 -1.537687416548 1.333529459600 2.771794444076 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 -1.537687416548 1.333529459600 2.771794444076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537687416548 1.333529459600 2.771794444076 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.537836320368 -1.333701439547 2.771737462346 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 -1.537836320368 -1.333701439547 2.771737462346 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 -1.537836320368 -1.333701439547 2.771737462346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.537836320368 -1.333701439547 2.771737462346 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.084333845113 -2.582133745375 0.542211817749 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 -2.084333845113 -2.582133745375 0.542211817749 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 -2.084333845113 -2.582133745375 0.542211817749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.084333845113 -2.582133745375 0.542211817749 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.083949187749 2.582089595783 0.542268348065 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.083949187749 2.582089595783 0.542268348065 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.083949187749 2.582089595783 0.542268348065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.083949187749 2.582089595783 0.542268348065 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.700031272264 2.353191134905 4.346177268648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.700031272264 2.353191134905 4.346177268648 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.700289197083 -2.353516516757 4.346080370832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.700289197083 -2.353516516757 4.346080370832 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.822033813623 -4.621051232947 0.450330619162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.822033813623 -4.621051232947 0.450330619162 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.821448566979 4.620986897739 0.450486477711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.821448566979 4.620986897739 0.450486477711 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935665281685 1.471908212632 -1.336844197820 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.935665281685 1.471908212632 -1.336844197820 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.935665281685 1.471908212632 -1.336844197820 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935665281685 1.471908212632 -1.336844197820 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.834899813324 2.154332845262 -0.848819982083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.834899813324 2.154332845262 -0.848819982083 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.557689100976 2.214429857430 -3.237792718725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.557689100976 2.214429857430 -3.237792718725 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935890351538 -1.471644237548 -1.336861230376 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 -3.935890351538 -1.471644237548 -1.336861230376 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 -3.935890351538 -1.471644237548 -1.336861230376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935890351538 -1.471644237548 -1.336861230376 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.558087440868 -2.214216974313 -3.237822644685 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 -3.558087440868 -2.214216974313 -3.237822644685 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835225581750 -2.153766582853 -0.848793676734 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 -5.835225581750 -2.153766582853 -0.848793676734 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 649.1438602239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 2\ENDO PRODUCT\TS with Jmol\Exercise 2 Endo product TS_rt.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=164757679. 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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.07D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.90D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 3 2PX -0.00013 -0.00024 -0.00093 -0.00014 0.00000 4 2PY -0.00038 0.00021 0.00000 0.00000 -0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00133 -0.00243 -0.01346 0.00269 0.00000 7 3PX 0.00039 0.00072 0.00021 -0.00125 0.00000 8 3PY 0.00104 -0.00057 0.00000 0.00000 -0.00003 9 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 10 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 11 4YY 0.00018 0.00033 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00017 -0.00009 0.00000 0.00000 -0.00004 14 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 15 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70162 0.70278 17 2S -0.00002 0.00029 -0.00037 0.03458 0.03564 18 2PX -0.00012 0.00023 0.00006 0.00042 0.00032 19 2PY -0.00002 0.00015 0.00013 0.00028 -0.00007 20 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 21 3S 0.00080 -0.00193 0.00100 -0.00726 -0.01891 22 3PX 0.00076 -0.00084 0.00084 0.00005 0.00002 23 3PY 0.00018 -0.00065 -0.00051 -0.00056 0.00447 24 3PZ 0.00068 -0.00079 0.00071 -0.00060 -0.00249 25 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 26 4YY -0.00013 0.00006 -0.00003 -0.00642 -0.00590 27 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 28 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 29 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 30 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70244 -0.70197 32 2S 0.00026 0.00014 -0.00037 0.03462 -0.03560 33 2PX 0.00026 0.00002 0.00006 0.00042 -0.00032 34 2PY -0.00014 -0.00007 -0.00013 -0.00028 -0.00007 35 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 36 3S -0.00206 -0.00037 0.00100 -0.00728 0.01890 37 3PX -0.00111 0.00018 0.00084 0.00005 -0.00002 38 3PY 0.00065 0.00021 0.00051 0.00055 0.00447 39 3PZ -0.00103 0.00014 0.00071 -0.00060 0.00249 40 4XX 0.00010 0.00001 0.00012 -0.00638 0.00611 41 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00589 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 43 4XY -0.00006 -0.00004 0.00004 -0.00009 -0.00004 44 4XZ 0.00007 0.00001 0.00017 0.00020 -0.00020 45 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00008 0.00015 -0.00017 -0.00001 0.00000 47 2S 0.00007 0.00012 0.00248 0.00023 0.00000 48 5 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 49 2S 0.00009 0.00003 0.00031 0.00163 0.00089 50 6 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 51 2S -0.00002 0.00010 0.00031 0.00163 -0.00089 52 7 H 1S 0.00006 0.00011 -0.00010 -0.00021 0.00000 53 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 54 8 O 1S 0.95239 0.28004 -0.00006 -0.00003 0.00013 55 2S 0.02468 0.00734 0.00005 0.00011 0.00031 56 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 57 2PY 0.00085 0.00022 0.00000 0.00004 0.00003 58 2PZ -0.00030 -0.00009 -0.00005 0.00003 -0.00003 59 3S 0.01270 0.00346 0.00094 -0.00008 -0.00324 60 3PX -0.00031 -0.00003 0.00058 -0.00043 0.00052 61 3PY 0.00034 0.00019 -0.00045 -0.00072 -0.00023 62 3PZ -0.00022 0.00003 0.00039 0.00015 0.00001 63 4XX -0.00789 -0.00231 -0.00014 -0.00015 0.00034 64 4YY -0.00794 -0.00237 -0.00049 -0.00001 0.00036 65 4ZZ -0.00788 -0.00227 0.00005 -0.00005 0.00033 66 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 67 4XZ -0.00002 -0.00002 -0.00017 -0.00030 0.00037 68 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 69 9 O 1S -0.28002 0.95239 -0.00006 -0.00003 -0.00013 70 2S -0.00719 0.02473 0.00005 0.00011 -0.00031 71 2PX 0.00005 -0.00012 -0.00010 0.00010 0.00007 72 2PY 0.00027 -0.00083 0.00000 -0.00004 0.00003 73 2PZ 0.00009 -0.00030 -0.00005 0.00003 0.00003 74 3S -0.00396 0.01255 0.00094 -0.00008 0.00324 75 3PX 0.00015 -0.00027 0.00058 -0.00043 -0.00052 76 3PY 0.00002 -0.00039 0.00045 0.00072 -0.00023 77 3PZ 0.00014 -0.00017 0.00039 0.00015 -0.00001 78 4XX 0.00232 -0.00788 -0.00014 -0.00015 -0.00034 79 4YY 0.00230 -0.00796 -0.00049 -0.00001 -0.00036 80 4ZZ 0.00236 -0.00785 0.00005 -0.00005 -0.00033 81 4XY -0.00001 0.00003 0.00025 -0.00004 -0.00016 82 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 83 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 84 10 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 85 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 86 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 87 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 88 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 89 3S 0.00080 -0.00055 0.00056 0.00021 0.00042 90 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 91 3PY -0.00024 0.00016 0.00012 -0.00018 -0.00110 92 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00054 93 4XX -0.00005 0.00008 -0.00003 -0.00015 -0.00015 94 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 95 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 96 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 98 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 99 11 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 100 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 101 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 102 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 103 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 104 3S -0.00089 0.00038 0.00056 0.00021 -0.00042 105 3PX -0.00010 0.00002 0.00004 0.00015 -0.00041 106 3PY -0.00027 0.00011 -0.00012 0.00018 -0.00110 107 3PZ 0.00032 -0.00007 -0.00013 -0.00010 -0.00054 108 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 109 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 110 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 111 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 112 4XZ -0.00002 -0.00001 0.00002 -0.00003 0.00002 113 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 114 12 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 115 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 116 2PX 0.00004 0.00002 0.00004 -0.00006 0.00005 117 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 118 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 119 3S 0.00104 0.00007 -0.00054 0.00143 -0.00418 120 3PX -0.00010 -0.00011 -0.00018 0.00077 -0.00116 121 3PY 0.00042 0.00000 -0.00038 0.00028 -0.00133 122 3PZ -0.00027 -0.00018 -0.00029 -0.00005 -0.00027 123 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 124 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 127 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 128 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 129 13 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 130 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 131 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 132 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 133 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 134 3S -0.00050 0.00091 -0.00054 0.00142 0.00418 135 3PX -0.00003 -0.00014 -0.00018 0.00077 0.00117 136 3PY 0.00023 -0.00036 0.00038 -0.00027 -0.00133 137 3PZ -0.00001 -0.00032 -0.00029 -0.00005 0.00027 138 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 139 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 140 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 141 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 142 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 143 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 144 14 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 145 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 146 15 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 147 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 148 16 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 149 2S 0.00007 0.00000 -0.00012 -0.00010 0.00006 150 17 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 151 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 152 18 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 153 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 154 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 155 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 156 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 157 3S 0.00050 -0.00082 0.00003 0.00021 -0.00052 158 3PX 0.00028 -0.00038 0.00022 0.00031 0.00031 159 3PY -0.00017 0.00001 -0.00017 0.00004 0.00019 160 3PZ 0.00006 -0.00016 0.00006 -0.00029 -0.00052 161 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 162 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 163 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 164 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 165 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 166 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 167 19 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 168 2S 0.00008 -0.00006 0.00011 0.00031 0.00036 169 20 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 170 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 171 21 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 172 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 173 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 174 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 175 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 176 3S -0.00096 -0.00003 0.00003 0.00021 0.00052 177 3PX -0.00047 0.00003 0.00022 0.00031 -0.00031 178 3PY -0.00010 0.00014 0.00017 -0.00004 0.00019 179 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 180 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 181 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 182 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 183 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 184 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 185 4YZ 0.00000 0.00000 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0.000944 -0.008928 -0.016337 3 C -0.005099 0.000247 0.000047 -0.008922 0.000945 -0.008677 4 H 0.000223 0.000087 0.000087 0.000003 0.000003 -0.000003 5 H -0.025393 -0.000105 0.000012 -0.000045 0.000006 -0.002067 6 H 0.001566 0.000012 -0.000105 0.000007 -0.000045 0.000177 7 H -0.000104 0.000002 0.000002 0.000000 0.000000 0.000003 8 O -0.000063 -0.000013 0.000454 0.000694 -0.000014 0.000172 9 O -0.020446 0.000455 -0.000013 -0.000014 0.000694 0.000367 10 C 0.567558 0.366954 -0.050070 0.007059 -0.038390 -0.024795 11 C -0.040450 -0.050069 0.366953 -0.038390 0.007059 -0.030117 12 C -0.023077 0.005863 -0.049076 0.361729 0.000197 -0.035091 13 C 4.996763 -0.049075 0.005863 0.000197 0.361728 0.371235 14 H -0.049075 0.612029 -0.007056 -0.000146 -0.007911 0.005622 15 H 0.005863 -0.007056 0.612033 -0.007911 -0.000146 -0.000116 16 H 0.000197 -0.000146 -0.007911 0.610154 -0.000003 0.005215 17 H 0.361728 -0.007911 -0.000146 -0.000003 0.610153 -0.053191 18 C 0.371235 0.005622 -0.000116 0.005215 -0.053191 5.075095 19 H -0.034287 -0.000064 -0.000002 -0.000109 -0.000542 0.368642 20 H -0.037711 -0.000185 0.000016 -0.000165 -0.001211 0.356909 21 C -0.035090 -0.000116 0.005622 -0.053192 0.005215 0.329146 22 H 0.001629 0.000016 -0.000185 -0.001212 -0.000165 -0.028744 23 H 0.002205 -0.000002 -0.000064 -0.000542 -0.000109 -0.035155 19 20 21 22 23 1 C 0.000000 -0.000011 0.000003 -0.000011 0.000000 2 C 0.002107 -0.005289 -0.008675 0.000463 0.000388 3 C 0.000388 0.000464 -0.016323 -0.005288 0.002106 4 H 0.000000 -0.000001 -0.000003 -0.000001 0.000000 5 H -0.000275 0.007915 0.000177 -0.000511 0.000014 6 H 0.000014 -0.000511 -0.002065 0.007911 -0.000275 7 H 0.000000 0.000001 0.000003 0.000001 0.000000 8 O -0.000001 -0.000004 0.000367 0.000142 -0.000024 9 O -0.000024 0.000142 0.000172 -0.000004 -0.000001 10 C -0.005806 0.003490 -0.030117 0.000899 0.001827 11 C 0.001827 0.000899 -0.024797 0.003489 -0.005807 12 C 0.002205 0.001629 0.371244 -0.037706 -0.034292 13 C -0.034287 -0.037711 -0.035090 0.001629 0.002205 14 H -0.000064 -0.000185 -0.000116 0.000016 -0.000002 15 H -0.000002 0.000016 0.005622 -0.000185 -0.000064 16 H -0.000109 -0.000165 -0.053192 -0.001212 -0.000542 17 H -0.000542 -0.001211 0.005215 -0.000165 -0.000109 18 C 0.368642 0.356909 0.329146 -0.028744 -0.035155 19 H 0.601468 -0.043449 -0.035153 0.004711 -0.010679 20 H -0.043449 0.625249 -0.028745 -0.011487 0.004711 21 C -0.035153 -0.028745 5.075072 0.356911 0.368645 22 H 0.004711 -0.011487 0.356911 0.625241 -0.043450 23 H -0.010679 0.004711 0.368645 -0.043450 0.601473 Mulliken charges: 1 1 C 0.207920 2 C 0.078400 3 C 0.078415 4 H 0.152583 5 H 0.160068 6 H 0.160069 7 H 0.126007 8 O -0.478325 9 O -0.478349 10 C -0.101586 11 C -0.101592 12 C -0.147906 13 C -0.147913 14 H 0.123301 15 H 0.123300 16 H 0.124723 17 H 0.124728 18 C -0.278291 19 H 0.149028 20 H 0.127344 21 C -0.278301 22 H 0.127348 23 H 0.149029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486511 2 C 0.238468 3 C 0.238483 8 O -0.478325 9 O -0.478349 10 C 0.021715 11 C 0.021708 12 C -0.023183 13 C -0.023184 18 C -0.001919 21 C -0.001924 APT charges: 1 1 C 0.812954 2 C 0.311515 3 C 0.311554 4 H -0.052730 5 H 0.010278 6 H 0.010277 7 H -0.128401 8 O -0.647158 9 O -0.647120 10 C -0.068079 11 C -0.068023 12 C 0.096351 13 C 0.096376 14 H 0.007990 15 H 0.007986 16 H -0.023347 17 H -0.023341 18 C 0.094285 19 H -0.051912 20 H -0.045913 21 C 0.094282 22 H -0.045909 23 H -0.051914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631822 2 C 0.321794 3 C 0.321831 8 O -0.647158 9 O -0.647120 10 C -0.060089 11 C -0.060037 12 C 0.073004 13 C 0.073035 18 C -0.003540 21 C -0.003541 Electronic spatial extent (au): = 1485.1839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5570 YY= -66.3029 ZZ= -62.1438 XY= -0.0002 XZ= 2.8237 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0002 XZ= 2.8237 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7725 YYY= 0.0001 ZZZ= -0.9012 XYY= -4.0794 XXY= -0.0011 XXZ= 0.4492 XZZ= 11.0201 YZZ= -0.0011 YYZ= -2.8064 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9185 YYYY= -453.5176 ZZZZ= -374.8173 XXXY= -0.0046 XXXZ= 18.8636 YYYX= 0.0012 YYYZ= -0.0001 ZZZX= 10.3953 ZZZY= 0.0015 XXYY= -281.2266 XXZZ= -255.2301 YYZZ= -134.5003 XXYZ= -0.0008 YYXZ= 1.1857 ZZXY= 0.0001 N-N= 6.491438602239D+02 E-N=-2.463395495153D+03 KE= 4.958692704242D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026251 2 O -19.168141 29.026369 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887770 8 O -10.184999 15.891282 9 O -10.184984 15.885134 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102111 2.290460 13 O -1.006402 2.783781 14 O -0.830584 1.393774 15 O -0.761096 1.732924 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871422 19 O -0.607847 1.695876 20 O -0.606734 1.506000 21 O -0.585296 1.405904 22 O -0.528808 1.344201 23 O -0.500671 1.235690 24 O -0.494694 0.988510 25 O -0.470844 1.372462 26 O -0.453093 1.129652 27 O -0.451444 1.558072 28 O -0.439883 1.455848 29 O -0.408474 1.373779 30 O -0.397520 1.222883 31 O -0.388483 1.335085 32 O -0.379527 1.738239 33 O -0.362685 1.577619 34 O -0.351211 2.029850 35 O -0.345824 1.372104 36 O -0.328490 2.080036 37 O -0.322521 1.474976 38 O -0.317249 1.376131 39 O -0.274649 1.485732 40 O -0.196484 1.364429 41 O -0.190521 1.731234 42 V -0.004622 1.485917 43 V 0.015430 1.609510 44 V 0.081001 0.915252 45 V 0.109307 1.687692 46 V 0.112674 1.183799 47 V 0.119657 0.934100 48 V 0.130575 1.027769 49 V 0.133831 1.168457 50 V 0.145671 1.769734 51 V 0.154504 1.476349 52 V 0.169648 1.340554 53 V 0.171647 1.166186 54 V 0.175194 1.480464 55 V 0.180018 1.673840 56 V 0.197234 1.280027 57 V 0.202999 1.210227 58 V 0.212515 2.247449 59 V 0.242896 1.377344 60 V 0.243184 1.426400 61 V 0.247893 1.298395 62 V 0.305768 1.659871 63 V 0.317431 1.461579 64 V 0.328665 1.784530 65 V 0.375846 2.420454 66 V 0.435524 1.974849 67 V 0.470782 1.836080 68 V 0.482679 1.849490 69 V 0.487323 1.723679 70 V 0.505737 1.943734 71 V 0.530411 2.088486 72 V 0.534106 2.109325 73 V 0.546824 2.682784 74 V 0.570172 2.010559 75 V 0.573646 2.105223 76 V 0.582493 1.892966 77 V 0.582917 2.333062 78 V 0.605968 2.037506 79 V 0.626452 1.941506 80 V 0.646686 2.544736 81 V 0.651716 2.585722 82 V 0.680281 2.396440 83 V 0.691770 2.207387 84 V 0.725480 2.419991 85 V 0.738151 2.502922 86 V 0.747077 2.102207 87 V 0.763054 2.595454 88 V 0.804861 2.689980 89 V 0.813010 2.493195 90 V 0.824743 2.636356 91 V 0.835674 2.550309 92 V 0.847822 2.543947 93 V 0.849115 2.717504 94 V 0.859129 2.467512 95 V 0.866605 2.758915 96 V 0.882312 2.477211 97 V 0.888053 2.763378 98 V 0.891083 2.716588 99 V 0.897254 2.421000 100 V 0.904021 2.640325 101 V 0.919494 2.645920 102 V 0.950560 2.581727 103 V 0.962272 2.723157 104 V 0.973372 2.502515 105 V 0.985601 2.702224 106 V 1.011340 2.626608 107 V 1.053428 2.444087 108 V 1.076134 2.863379 109 V 1.120404 2.670356 110 V 1.129681 2.448665 111 V 1.140314 2.491351 112 V 1.148117 2.912396 113 V 1.199603 2.731507 114 V 1.202988 2.410053 115 V 1.251523 2.443009 116 V 1.289951 2.614880 117 V 1.314308 3.088000 118 V 1.329328 2.513730 119 V 1.399911 2.550933 120 V 1.415035 2.593769 121 V 1.441391 2.613842 122 V 1.462967 2.614738 123 V 1.486721 2.665738 124 V 1.533131 2.751254 125 V 1.563896 2.815452 126 V 1.584153 2.784706 127 V 1.628988 2.826454 128 V 1.644039 2.794688 129 V 1.679821 2.875020 130 V 1.732442 2.883934 131 V 1.746849 2.873359 132 V 1.759795 3.108723 133 V 1.792173 3.008138 134 V 1.857993 3.081151 135 V 1.870879 3.167646 136 V 1.893830 3.375174 137 V 1.898629 3.265970 138 V 1.944164 3.272821 139 V 1.961288 3.454038 140 V 1.963137 3.440056 141 V 1.988869 3.731191 142 V 2.013184 3.677505 143 V 2.015464 3.676458 144 V 2.023230 3.500478 145 V 2.059280 3.569040 146 V 2.077818 3.498434 147 V 2.098786 3.469653 148 V 2.113555 3.535484 149 V 2.181199 3.674521 150 V 2.183688 3.631482 151 V 2.237852 3.551342 152 V 2.261895 3.625827 153 V 2.278259 3.581041 154 V 2.279628 3.533978 155 V 2.316282 3.724495 156 V 2.318616 3.591502 157 V 2.372398 3.754116 158 V 2.414593 3.847206 159 V 2.448609 3.809422 160 V 2.459890 3.794903 161 V 2.464058 3.874369 162 V 2.482321 3.840139 163 V 2.510885 4.035247 164 V 2.550389 3.953461 165 V 2.590765 4.382802 166 V 2.633652 4.414822 167 V 2.648746 4.252935 168 V 2.674128 4.230534 169 V 2.691907 4.389542 170 V 2.701520 4.314787 171 V 2.754773 4.306889 172 V 2.767563 4.287535 173 V 2.803451 4.638559 174 V 2.888692 4.501864 175 V 2.896766 4.660111 176 V 2.943394 4.756899 177 V 3.132753 4.935495 178 V 3.137583 4.878410 179 V 4.011848 10.923790 180 V 4.124326 10.774162 181 V 4.127727 10.127343 182 V 4.223110 10.317881 183 V 4.288372 10.231853 184 V 4.360762 10.435628 185 V 4.379900 10.329681 186 V 4.448621 10.394593 187 V 4.509001 10.502716 188 V 4.603251 10.567463 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692704243D+02 Exact polarizability: 113.357 0.001 96.187 -1.771 0.000 95.221 Approx polarizability: 162.476 0.001 176.000 -16.891 0.004 166.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9016 -6.4108 -4.6634 -4.5573 -0.0009 -0.0004 Low frequencies --- 0.0003 65.8877 111.1919 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838735 6.7635859 5.4486833 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9016 65.8771 111.1913 Red. masses -- 7.0571 3.4202 2.2877 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5111 0.3412 1.2856 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 2 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 5 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 7 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 11 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 12 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 13 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 14 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 15 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 16 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 17 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 18 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 19 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 20 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 21 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 22 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 23 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8474 162.6182 167.6671 Red. masses -- 4.4024 2.6034 4.6557 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 2 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 3 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 0.09 0.00 0.21 0.00 -0.08 5 1 0.00 0.04 0.03 0.00 0.04 -0.01 0.13 0.02 -0.07 6 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 7 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 0.08 -0.04 -0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 11 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 12 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 13 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 14 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 15 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 16 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 17 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 18 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 19 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 20 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 21 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 22 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 23 1 -0.20 0.18 0.12 -0.10 0.18 0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5552 264.5667 391.1473 Red. masses -- 4.1721 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 5 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 6 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 7 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 12 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 14 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 15 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 16 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 17 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 18 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 19 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 20 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 22 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5304 549.2848 582.5810 Red. masses -- 3.2822 5.4810 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0245 0.0083 1.1323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 2 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 3 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 4 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 6 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 7 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 8 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 9 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 11 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 12 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 13 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 14 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.01 -0.09 15 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 16 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 17 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 18 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 19 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 21 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 22 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3780 700.9896 744.6160 Red. masses -- 5.4914 1.1696 6.5786 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4050 19.8477 1.5319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 2 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 3 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 4 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 5 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 6 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 7 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 0.07 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 11 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 12 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 13 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 14 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 15 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 16 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 17 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 18 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 19 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 21 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 22 1 0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.1946 817.5814 818.3745 Red. masses -- 1.1467 1.6032 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4353 0.9464 26.6135 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 -0.01 0.00 2 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 3 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 0.40 -0.20 -0.48 6 1 0.38 0.18 -0.34 -0.01 0.02 0.04 -0.40 -0.20 0.48 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 8 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 10 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 11 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 12 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 13 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 14 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 15 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 16 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 17 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 18 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 19 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 20 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 21 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 22 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 23 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 19 20 21 A A A Frequencies -- 837.5976 849.3902 866.8168 Red. masses -- 1.9908 1.6201 3.8476 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6362 1.7943 11.9646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 3 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 6 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 7 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 11 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 12 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 13 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 14 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 15 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 16 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 17 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 18 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 19 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 20 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 21 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 22 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 23 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8632 961.4577 961.7328 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6573 0.1785 0.7980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 3 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.05 0.03 0.06 -0.08 0.16 0.12 0.04 -0.01 0.01 6 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 -0.03 0.00 -0.01 7 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 10 6 0.02 -0.04 0.05 -0.06 -0.02 0.01 -0.12 -0.04 -0.03 11 6 -0.02 -0.04 -0.05 -0.05 0.02 0.01 0.12 -0.04 0.03 12 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 -0.02 0.10 0.00 13 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.01 0.10 0.00 14 1 -0.10 -0.23 0.24 0.32 -0.09 -0.14 0.53 -0.12 -0.32 15 1 0.10 -0.23 -0.24 0.31 0.09 -0.13 -0.54 -0.12 0.32 16 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.05 0.11 -0.11 17 1 0.26 0.11 0.08 -0.40 0.08 0.35 -0.04 0.11 0.11 18 6 -0.10 -0.04 -0.11 -0.02 0.03 -0.01 0.07 -0.04 0.01 19 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 20 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 21 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 -0.07 -0.04 -0.01 22 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 23 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.07 -0.11 25 26 27 A A A Frequencies -- 972.1267 1008.1342 1016.8914 Red. masses -- 3.5434 1.7772 5.8222 Frc consts -- 1.9730 1.0642 3.5472 IR Inten -- 62.0292 6.3562 2.3019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 2 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 3 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 4 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 5 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 6 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 7 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 8 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 10 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 11 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 12 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 14 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 15 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 16 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 17 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 18 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 19 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 20 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 21 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 22 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 23 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9475 1051.8541 1072.3358 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6114 5.3942 82.6161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 2 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 3 6 0.02 0.02 0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 4 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 5 1 0.05 -0.10 -0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 6 1 0.05 0.10 -0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 7 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 8 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 9 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 10 6 -0.01 -0.12 -0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 11 6 -0.01 0.12 -0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 12 6 -0.04 0.14 0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 13 6 -0.04 -0.14 0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 14 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 15 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 16 1 0.19 0.16 0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 17 1 0.19 -0.16 0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 18 6 0.03 0.15 0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 19 1 0.04 0.18 0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 20 1 0.18 0.30 0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 21 6 0.03 -0.15 0.05 -0.10 0.01 0.14 0.01 0.01 0.01 22 1 0.18 -0.30 0.14 0.40 0.13 0.19 0.02 -0.05 0.04 23 1 0.04 -0.18 0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1947 1111.3735 1163.9712 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0755 1.2708 1.2020 IR Inten -- 1.4120 4.7891 9.4546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 3 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 4 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 5 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 6 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 7 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 8 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 14 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 15 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 16 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 17 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 18 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 19 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 20 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 22 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 23 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6574 1191.3278 1198.8415 Red. masses -- 1.1793 1.1627 1.9770 Frc consts -- 0.9801 0.9723 1.6741 IR Inten -- 65.3797 0.0072 235.5425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 5 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 6 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 7 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 11 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 13 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 14 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 15 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 16 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 17 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 18 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5921 1233.9273 1290.5956 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3214 4.8139 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 4 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 6 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 7 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 8 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 14 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 15 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 16 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 17 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 18 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0075 1324.0209 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8550 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 6 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 13 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 14 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 15 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 16 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 17 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 18 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 19 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 20 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 22 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 23 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1419 1459.6289 1461.2504 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4391 58.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 3 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 5 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 6 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 7 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 11 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 13 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 14 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 15 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 16 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 17 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 18 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 19 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 21 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 22 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5646 1518.1593 1539.0047 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6936 0.8050 9.8829 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 0.01 0.00 0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 5 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 6 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 7 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 11 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 12 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 13 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 14 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 15 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 16 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 17 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 18 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 19 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 20 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 21 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 22 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 23 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9700 1573.4542 1613.1513 Red. masses -- 2.6904 1.2353 3.8026 Frc consts -- 3.9021 1.8019 5.8301 IR Inten -- 18.6426 1.1871 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 5 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 6 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 7 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 11 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 14 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 15 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 16 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 17 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 18 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 19 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 22 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7010 3016.5016 3032.3291 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6964 36.2150 76.4978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 19 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.49 0.16 0.14 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.16 -0.42 21 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 22 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.42 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.49 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4187 3058.2847 3111.5192 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7227 54.7726 40.9661 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 -0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 1 -0.36 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 20 1 -0.11 -0.20 0.53 0.10 0.19 -0.49 0.00 0.00 0.00 21 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 22 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 0.36 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3563 3163.3339 3182.8073 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0030 2.4063 29.6858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 11 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 12 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 13 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 14 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 15 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 16 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 17 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6390 3240.2325 3259.6150 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2836 0.3588 8.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.881491806.483641945.99413 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00002 Z -0.02683 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99904 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.6 (Joules/Mol) 121.38782 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.98 189.70 233.97 241.24 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.11 1222.08 1247.15 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.16 1599.02 1674.69 1708.77 1714.05 1724.86 1744.65 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.42 4340.07 4362.84 4364.41 4400.18 4476.78 4547.04 4551.33 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132968D-72 -72.876251 -167.803770 Total V=0 0.126337D+17 16.101531 37.075145 Vib (Bot) 0.279594D-86 -86.553473 -199.296736 Vib (Bot) 1 0.313242D+01 0.495880 1.141806 Vib (Bot) 2 0.184151D+01 0.265174 0.610585 Vib (Bot) 3 0.154550D+01 0.189069 0.435348 Vib (Bot) 4 0.124218D+01 0.094186 0.216871 Vib (Bot) 5 0.120285D+01 0.080212 0.184694 Vib (Bot) 6 0.845981D+00 -0.072639 -0.167259 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311306 Vib (Bot) 8 0.458609D+00 -0.338558 -0.779558 Vib (Bot) 9 0.303862D+00 -0.517323 -1.191181 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252115 Vib (Bot) 11 0.260887D+00 -0.583547 -1.343666 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265650D+03 2.424309 5.582178 Vib (V=0) 1 0.367208D+01 0.564912 1.300757 Vib (V=0) 2 0.240818D+01 0.381689 0.878872 Vib (V=0) 3 0.212437D+01 0.327230 0.753475 Vib (V=0) 4 0.183904D+01 0.264590 0.609242 Vib (V=0) 5 0.180263D+01 0.255907 0.589248 Vib (V=0) 6 0.148269D+01 0.171051 0.393859 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645123D+06 5.809642 13.377196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002695 0.000013123 0.000000721 2 6 0.000005474 -0.000000552 -0.000001721 3 6 0.000002766 0.000002848 0.000000857 4 1 -0.000001165 -0.000002027 0.000002340 5 1 0.000001217 0.000000038 0.000000037 6 1 -0.000000033 0.000000909 0.000000189 7 1 0.000000958 0.000002942 0.000002965 8 8 -0.000007905 -0.000009578 0.000002964 9 8 0.000001675 -0.000008023 -0.000001050 10 6 -0.000000263 0.000000336 -0.000000529 11 6 0.000000818 -0.000000355 -0.000001781 12 6 0.000000229 -0.000000243 0.000001641 13 6 -0.000002174 0.000000378 0.000001200 14 1 -0.000001088 -0.000000264 -0.000000238 15 1 -0.000000938 -0.000000017 -0.000000225 16 1 -0.000000247 -0.000000134 0.000000124 17 1 -0.000000818 0.000000132 0.000000572 18 6 0.000000913 0.000000425 -0.000001598 19 1 0.000000273 -0.000000004 -0.000001434 20 1 0.000000685 0.000000093 -0.000001000 21 6 0.000000587 0.000000038 -0.000001111 22 1 0.000001356 0.000000351 -0.000001049 23 1 0.000000373 -0.000000418 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013123 RMS 0.000002759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008221 RMS 0.000001397 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56947 0.56941 0.17308 -0.17306 -0.15256 D29 D46 D52 D70 D59 1 0.15253 -0.12041 0.12039 0.11464 -0.11462 Angle between quadratic step and forces= 72.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011416 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R2 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R4 2.68442 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R8 4.34814 0.00000 0.00000 0.00019 0.00019 4.34832 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R11 4.34861 0.00000 0.00000 -0.00028 -0.00028 4.34832 R12 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R18 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R24 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R25 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 A1 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A2 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A3 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A4 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A5 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A6 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A7 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A8 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A9 1.86844 0.00000 0.00000 -0.00005 -0.00005 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A12 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A13 2.22094 0.00000 0.00000 -0.00005 -0.00005 2.22089 A14 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A16 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A17 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A18 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A19 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A20 1.84717 0.00000 0.00000 0.00004 0.00004 1.84721 A21 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A22 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A24 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A28 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A29 1.64390 0.00000 0.00000 0.00004 0.00004 1.64394 A30 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A31 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A32 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A33 1.69854 0.00000 0.00000 -0.00005 -0.00005 1.69849 A34 1.73622 0.00000 0.00000 0.00005 0.00005 1.73626 A35 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A36 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A37 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A38 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A41 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A45 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A47 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A48 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A49 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A50 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 D1 2.37628 0.00000 0.00000 -0.00024 -0.00024 2.37604 D2 -1.78298 0.00000 0.00000 -0.00026 -0.00026 -1.78325 D3 0.30170 0.00000 0.00000 -0.00026 -0.00026 0.30144 D4 -2.37629 0.00000 0.00000 0.00025 0.00025 -2.37604 D5 1.78298 0.00000 0.00000 0.00026 0.00026 1.78325 D6 -0.30168 0.00000 0.00000 0.00024 0.00024 -0.30144 D7 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D8 2.59237 0.00000 0.00000 0.00002 0.00002 2.59240 D9 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77285 D10 -2.59246 0.00000 0.00000 0.00006 0.00006 -2.59239 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 D13 1.77273 0.00000 0.00000 0.00012 0.00012 1.77285 D14 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 0.18730 0.00000 0.00000 -0.00013 -0.00013 0.18717 D17 -2.47156 0.00000 0.00000 -0.00018 -0.00018 -2.47174 D18 2.16085 0.00000 0.00000 -0.00020 -0.00020 2.16065 D19 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D20 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D21 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D22 -3.03988 0.00000 0.00000 0.00001 0.00001 -3.03987 D23 -0.92573 0.00000 0.00000 0.00000 0.00000 -0.92572 D24 1.11973 0.00000 0.00000 0.00002 0.00002 1.11975 D25 -1.00146 0.00000 0.00000 0.00001 0.00001 -1.00145 D26 1.11269 0.00000 0.00000 0.00001 0.00001 1.11270 D27 -3.12503 0.00000 0.00000 0.00002 0.00002 -3.12502 D28 -0.18734 0.00000 0.00000 0.00017 0.00017 -0.18717 D29 2.47166 0.00000 0.00000 0.00008 0.00008 2.47174 D30 -2.16078 0.00000 0.00000 0.00013 0.00013 -2.16065 D31 -0.99649 0.00000 0.00000 -0.00002 -0.00002 -0.99651 D32 -3.11065 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D33 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D34 3.03987 0.00000 0.00000 -0.00001 -0.00001 3.03987 D35 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D36 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D37 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D38 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D39 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D40 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D41 2.89296 0.00000 0.00000 0.00003 0.00003 2.89298 D42 -2.89301 0.00000 0.00000 0.00002 0.00002 -2.89298 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15234 D45 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D46 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D47 1.73966 0.00000 0.00000 0.00004 0.00004 1.73970 D48 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D49 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D50 1.15232 0.00000 0.00000 0.00003 0.00003 1.15234 D51 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D52 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D53 -1.73974 0.00000 0.00000 0.00005 0.00005 -1.73970 D54 0.09516 0.00000 0.00000 0.00004 0.00004 0.09520 D55 2.81020 0.00000 0.00000 -0.00001 -0.00001 2.81018 D56 -1.21337 0.00000 0.00000 -0.00005 -0.00005 -1.21342 D57 0.96159 0.00000 0.00000 -0.00007 -0.00007 0.96153 D58 2.96126 0.00000 0.00000 -0.00006 -0.00006 2.96120 D59 0.55047 0.00000 0.00000 0.00000 0.00000 0.55047 D60 2.72544 0.00000 0.00000 -0.00001 -0.00001 2.72542 D61 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D62 -3.00529 0.00000 0.00000 -0.00005 -0.00005 -3.00534 D63 -0.83032 0.00000 0.00000 -0.00007 -0.00007 -0.83039 D64 1.16934 0.00000 0.00000 -0.00006 -0.00006 1.16928 D65 -2.96113 0.00000 0.00000 -0.00007 -0.00007 -2.96120 D66 -0.96146 0.00000 0.00000 -0.00007 -0.00007 -0.96153 D67 1.21349 0.00000 0.00000 -0.00007 -0.00007 1.21342 D68 1.55809 0.00000 0.00000 0.00000 0.00000 1.55809 D69 -2.72542 0.00000 0.00000 0.00000 0.00000 -2.72543 D70 -0.55048 0.00000 0.00000 0.00000 0.00000 -0.55048 D71 -1.16926 0.00000 0.00000 -0.00003 -0.00003 -1.16928 D72 0.83042 0.00000 0.00000 -0.00003 -0.00003 0.83039 D73 3.00536 0.00000 0.00000 -0.00002 -0.00002 3.00534 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.16734 0.00000 0.00000 0.00003 0.00003 -2.16732 D76 2.09730 0.00000 0.00000 0.00002 0.00002 2.09732 D77 -2.09733 0.00000 0.00000 0.00002 0.00002 -2.09732 D78 2.01852 0.00000 0.00000 0.00003 0.00003 2.01855 D79 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D80 2.16730 0.00000 0.00000 0.00002 0.00002 2.16732 D81 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D82 -2.01858 0.00000 0.00000 0.00003 0.00003 -2.01855 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-2.247402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3012 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0889 -DE/DX = 0.0 ! ! R18 R(12,21) 1.5146 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0983 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5844 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5627 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5601 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8893 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.891 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2914 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2464 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9505 -DE/DX = 0.0 ! ! A9 A(3,2,13) 107.0535 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4619 -DE/DX = 0.0 ! ! A11 A(5,2,13) 88.5804 -DE/DX = 0.0 ! ! A12 A(9,2,13) 102.2651 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2502 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9508 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0471 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4619 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5787 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.2658 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8364 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8352 -DE/DX = 0.0 ! ! A21 A(11,10,13) 118.5408 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.7621 -DE/DX = 0.0 ! ! A23 A(13,10,14) 120.131 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5417 -DE/DX = 0.0 ! ! A25 A(10,11,15) 119.7618 -DE/DX = 0.0 ! ! A26 A(12,11,15) 120.131 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.3148 -DE/DX = 0.0 ! ! A28 A(3,12,16) 99.4813 -DE/DX = 0.0 ! ! A29 A(3,12,21) 94.1884 -DE/DX = 0.0 ! ! A30 A(11,12,16) 119.0013 -DE/DX = 0.0 ! ! A31 A(11,12,21) 120.669 -DE/DX = 0.0 ! ! A32 A(16,12,21) 115.9489 -DE/DX = 0.0 ! ! A33 A(2,13,10) 97.3194 -DE/DX = 0.0 ! ! A34 A(2,13,17) 99.4779 -DE/DX = 0.0 ! ! A35 A(2,13,18) 94.1913 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.0007 -DE/DX = 0.0 ! ! A37 A(10,13,18) 120.6685 -DE/DX = 0.0 ! ! A38 A(17,13,18) 115.9482 -DE/DX = 0.0 ! ! A39 A(13,18,19) 108.0582 -DE/DX = 0.0 ! ! A40 A(13,18,20) 110.1647 -DE/DX = 0.0 ! ! A41 A(13,18,21) 112.8254 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3238 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1843 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9627 -DE/DX = 0.0 ! ! A45 A(12,21,18) 112.8256 -DE/DX = 0.0 ! ! A46 A(12,21,22) 110.1652 -DE/DX = 0.0 ! ! A47 A(12,21,23) 108.0577 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.9631 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.1837 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3236 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1506 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.1574 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2859 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1513 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.1574 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2849 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0065 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5319 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -101.5771 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5369 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0015 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.8924 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 101.57 -DE/DX = 0.0 ! ! D14 D(13,2,3,8) -109.8916 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -0.0006 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7313 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.61 -DE/DX = 0.0 ! ! D18 D(13,2,9,1) 123.8077 -DE/DX = 0.0 ! ! D19 D(3,2,13,10) 57.0962 -DE/DX = 0.0 ! ! D20 D(3,2,13,17) 178.2283 -DE/DX = 0.0 ! ! D21 D(3,2,13,18) -64.5756 -DE/DX = 0.0 ! ! D22 D(5,2,13,10) -174.1722 -DE/DX = 0.0 ! ! D23 D(5,2,13,17) -53.0402 -DE/DX = 0.0 ! ! D24 D(5,2,13,18) 64.156 -DE/DX = 0.0 ! ! D25 D(9,2,13,10) -57.3795 -DE/DX = 0.0 ! ! D26 D(9,2,13,17) 63.7525 -DE/DX = 0.0 ! ! D27 D(9,2,13,18) -179.0513 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7339 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6157 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.8036 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.0946 -DE/DX = 0.0 ! ! D32 D(2,3,12,16) -178.2269 -DE/DX = 0.0 ! ! D33 D(2,3,12,21) 64.5763 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 174.1717 -DE/DX = 0.0 ! ! D35 D(6,3,12,16) 53.0395 -DE/DX = 0.0 ! ! D36 D(6,3,12,21) -64.1573 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.3794 -DE/DX = 0.0 ! ! D38 D(8,3,12,16) -63.7529 -DE/DX = 0.0 ! ! D39 D(8,3,12,21) 179.0503 -DE/DX = 0.0 ! ! D40 D(13,10,11,12) -0.0027 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) 165.7543 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) -165.7571 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -0.0001 -DE/DX = 0.0 ! ! D44 D(11,10,13,2) -66.0253 -DE/DX = 0.0 ! ! D45 D(11,10,13,17) -171.156 -DE/DX = 0.0 ! ! D46 D(11,10,13,18) 33.2884 -DE/DX = 0.0 ! ! D47 D(14,10,13,2) 99.675 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) -5.4557 -DE/DX = 0.0 ! ! D49 D(14,10,13,18) -161.0113 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 66.0229 -DE/DX = 0.0 ! ! D51 D(10,11,12,16) 171.155 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) -33.2847 -DE/DX = 0.0 ! ! D53 D(15,11,12,3) -99.68 -DE/DX = 0.0 ! ! D54 D(15,11,12,16) 5.4521 -DE/DX = 0.0 ! ! D55 D(15,11,12,21) 161.0124 -DE/DX = 0.0 ! ! D56 D(3,12,21,18) -69.5211 -DE/DX = 0.0 ! ! D57 D(3,12,21,22) 55.0952 -DE/DX = 0.0 ! ! D58 D(3,12,21,23) 169.6678 -DE/DX = 0.0 ! ! D59 D(11,12,21,18) 31.5397 -DE/DX = 0.0 ! ! D60 D(11,12,21,22) 156.156 -DE/DX = 0.0 ! ! D61 D(11,12,21,23) -89.2714 -DE/DX = 0.0 ! ! D62 D(16,12,21,18) -172.1903 -DE/DX = 0.0 ! ! D63 D(16,12,21,22) -47.574 -DE/DX = 0.0 ! ! D64 D(16,12,21,23) 66.9985 -DE/DX = 0.0 ! ! D65 D(2,13,18,19) -169.6601 -DE/DX = 0.0 ! ! D66 D(2,13,18,20) -55.0874 -DE/DX = 0.0 ! ! D67 D(2,13,18,21) 69.5278 -DE/DX = 0.0 ! ! D68 D(10,13,18,19) 89.272 -DE/DX = 0.0 ! ! D69 D(10,13,18,20) -156.1552 -DE/DX = 0.0 ! ! D70 D(10,13,18,21) -31.5401 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) -66.9934 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) 47.5793 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) 172.1945 -DE/DX = 0.0 ! ! D74 D(13,18,21,12) -0.0006 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -124.1796 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 120.1662 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -120.1683 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 115.6527 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -0.0015 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 124.1773 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -0.0018 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -115.6559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|RT1714|13- Dec-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.4490430951,1.006841539,-0.15 45707295|C,-2.3110609043,1.7001179726,-1.1986491389|C,-2.3114764177,0. 316719186,-1.1999540595|H,-0.15047818,1.0057873192,0.8974494114|H,-2.6 388074963,2.3554810856,-1.9939584926|H,-2.6396889577,-0.337000478,-1.9 964190036|H,0.4396606592,1.007151164,-0.8104596088|O,-1.2477233962,-0. 1366738619,-0.4234721202|O,-1.2470034163,2.1514025137,-0.4213312811|C, -3.8128836338,1.7124655858,1.2016486259|C,-3.8134086847,0.3010284291,1 .2004025144|C,-4.1362686406,-0.3585006081,0.0287262439|C,-4.1352018933 ,2.3742874448,0.0311090253|H,-3.3459156222,2.2511918687,2.0222896824|H 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37,0.00000042,0.00000187|||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 12 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 16:27:09 2016.