Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9880. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\E XO\SM_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 0.73281 0.73091 -0.92901 C -1.11467 1.35401 0.09009 C -1.18351 -1.35702 0.03527 C 0.73871 -0.68534 -0.97648 H 0.5603 1.36296 -1.78849 H 0.53979 -1.27417 -1.85944 C -2.08353 0.73372 -0.7215 H -2.63975 1.31222 -1.45627 C -2.11141 -0.65625 -0.75273 H -2.69055 -1.1774 -1.51265 H -1.11191 -2.43787 -0.07574 H -1.01158 2.43723 0.04111 C -0.81964 -0.81823 1.40578 H -1.56055 -1.18994 2.12727 H 0.1406 -1.24268 1.7201 C -0.80021 0.73921 1.44304 H -1.55359 1.09569 2.15855 H 0.16067 1.12274 1.80369 O 1.82146 -1.1465 -0.23482 O 1.82494 1.1413 -0.16223 C 2.37678 -0.02239 0.43836 H 2.11679 -0.05778 1.50558 H 3.46661 -0.02098 0.31577 Add virtual bond connecting atoms C2 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.30D+00. Add virtual bond connecting atoms H15 and H22 Dist= 4.37D+00. Add virtual bond connecting atoms H18 and H22 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4171 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3961 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.519 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2737 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4046 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5169 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0798 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.3911 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0881 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0959 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.558 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3142 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0985 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0957 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.3041 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4231 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4211 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.5824 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 93.9396 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.6172 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 123.9547 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 107.9947 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 112.9385 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 100.7241 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 100.4489 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 97.1296 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 118.5137 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 118.5276 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.0228 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 99.2919 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0859 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 95.4122 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 118.7801 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 119.2168 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.398 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.0705 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 124.8647 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 108.4635 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 92.6963 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 108.8355 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 113.49 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.452 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 117.8479 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 120.3989 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.218 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.2879 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.3296 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 108.1382 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.3746 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.3125 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7502 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.319 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.677 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 121.5574 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.3781 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.869 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.4539 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.3558 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6372 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.8715 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 121.5074 calculate D2E/DX2 analytically ! ! A45 A(4,19,21) 107.1018 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 107.1686 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.1813 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.9749 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.6282 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 110.1768 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7305 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.1008 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 61.6639 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 107.9702 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 108.0579 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.7906 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.7267 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.1098 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 70.7353 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -51.2008 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -168.3643 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) -173.4517 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 64.6122 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -52.5512 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.1683 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 105.2601 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -116.6011 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -107.3051 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -2.2133 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) 135.9255 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) 117.2359 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) -137.6723 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.4665 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) 107.2183 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) -9.1777 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) -149.9968 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -101.7678 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 65.2586 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 6.4692 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 173.4957 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 153.9484 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -39.0252 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -68.8551 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 170.5257 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 55.7787 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 37.491 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -83.1283 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 162.1247 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -173.9305 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 65.4503 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -49.2968 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 56.2206 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -71.3049 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 172.7396 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.171 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 50.6455 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,19) -65.31 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.598 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 167.8765 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,19) 51.9211 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -64.1924 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 103.5176 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -172.3824 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -4.6724 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 37.4035 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -154.8865 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -170.3507 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -55.6434 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 68.9362 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 85.8326 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -159.46 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -34.8804 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -65.3525 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 49.3549 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 173.9344 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) 8.4179 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) -106.5589 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) 151.761 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.6454 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -167.0593 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 167.679 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) -0.0256 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 99.2587 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -144.5065 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -25.6907 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -1.4858 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 118.2727 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -124.9076 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -121.5157 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -1.7572 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 115.0625 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 121.8127 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -118.4288 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -1.609 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 28.8705 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.3936 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -96.7028 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 28.361 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 147.2735 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -30.0453 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 71.0747 calculate D2E/DX2 analytically ! ! D87 D(4,19,21,20) -14.0203 calculate D2E/DX2 analytically ! ! D88 D(4,19,21,22) 105.7499 calculate D2E/DX2 analytically ! ! D89 D(4,19,21,23) -133.0613 calculate D2E/DX2 analytically ! ! D90 D(1,20,21,19) 14.3167 calculate D2E/DX2 analytically ! ! D91 D(1,20,21,22) -105.3242 calculate D2E/DX2 analytically ! ! D92 D(1,20,21,23) 133.2918 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -26.6202 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -91.8431 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 91.3116 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 26.0886 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -147.5253 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 147.2517 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.732812 0.730908 -0.929014 2 6 0 -1.114666 1.354012 0.090088 3 6 0 -1.183506 -1.357019 0.035272 4 6 0 0.738705 -0.685344 -0.976484 5 1 0 0.560304 1.362963 -1.788488 6 1 0 0.539793 -1.274167 -1.859444 7 6 0 -2.083532 0.733717 -0.721502 8 1 0 -2.639750 1.312216 -1.456270 9 6 0 -2.111408 -0.656254 -0.752727 10 1 0 -2.690553 -1.177401 -1.512653 11 1 0 -1.111913 -2.437873 -0.075737 12 1 0 -1.011577 2.437225 0.041105 13 6 0 -0.819642 -0.818231 1.405784 14 1 0 -1.560548 -1.189937 2.127270 15 1 0 0.140600 -1.242675 1.720099 16 6 0 -0.800213 0.739206 1.443041 17 1 0 -1.553587 1.095685 2.158547 18 1 0 0.160670 1.122737 1.803686 19 8 0 1.821459 -1.146503 -0.234815 20 8 0 1.824942 1.141297 -0.162230 21 6 0 2.376776 -0.022390 0.438357 22 1 0 2.116789 -0.057780 1.505581 23 1 0 3.466607 -0.020977 0.315766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200001 0.000000 3 C 2.993587 2.712459 0.000000 4 C 1.417060 2.954917 2.273696 0.000000 5 H 1.080716 2.516874 3.710158 2.210597 0.000000 6 H 2.218847 3.666774 2.562532 1.079767 2.638164 7 C 2.823980 1.407887 2.398735 3.169191 2.919637 8 H 3.462671 2.172292 3.386762 3.954036 3.217653 9 C 3.169366 2.396873 1.404641 2.859031 3.505436 10 H 3.962538 3.385299 2.167839 3.505625 4.134925 11 H 3.764607 3.795510 1.088896 2.703237 4.491790 12 H 2.625936 1.089209 3.798142 3.721480 2.640504 13 C 3.203315 2.556704 1.516902 2.849790 4.106730 14 H 4.276683 3.289468 2.132260 3.895442 5.133076 15 H 3.356120 3.312916 2.145920 2.817784 4.390408 16 C 2.824337 1.518996 2.553994 3.201830 3.561300 17 H 3.859238 2.130236 3.265121 4.272597 4.485427 18 H 2.819313 2.148578 3.329157 3.366397 3.622310 19 O 2.278538 3.870267 3.024414 1.391078 3.209647 20 O 1.396111 2.958075 3.915527 2.275860 2.071994 21 C 2.267108 3.769077 3.823522 2.263749 3.190237 22 H 2.909411 3.799879 3.839502 2.907507 3.910505 23 H 3.096521 4.788485 4.846363 3.090751 3.845747 6 7 8 9 10 6 H 0.000000 7 C 3.494044 0.000000 8 H 4.118424 1.088083 0.000000 9 C 2.938623 1.390601 2.156152 0.000000 10 H 3.250348 2.155636 2.490774 1.088343 0.000000 11 H 2.695173 3.379355 4.278239 2.152085 2.479036 12 H 4.448962 2.152347 2.481678 3.377782 4.277692 13 C 3.566182 2.920840 4.005365 2.520727 3.485195 14 H 4.506930 3.476990 4.501911 2.980377 3.811313 15 H 3.601871 3.848935 4.934282 3.395629 4.297717 16 C 4.093372 2.516383 3.481126 2.913407 3.997861 17 H 5.112992 2.950685 3.780680 3.443250 4.465123 18 H 4.394019 3.400640 4.301810 3.855178 4.941479 19 O 2.073255 4.361312 5.238286 3.997001 4.689571 20 O 3.219722 3.969266 4.651583 4.367462 5.252590 21 C 3.197083 4.670259 5.525968 4.686604 5.551424 22 H 3.910231 4.819654 5.768372 4.830712 5.785657 23 H 3.855939 5.696449 6.496546 5.714850 6.526182 11 12 13 14 15 11 H 0.000000 12 H 4.877530 0.000000 13 C 2.214400 3.535135 0.000000 14 H 2.571353 4.220161 1.098931 0.000000 15 H 2.494457 4.205734 1.095907 1.749993 0.000000 16 C 3.535205 2.212096 1.558004 2.183546 2.211276 17 H 4.203943 2.564579 2.183667 2.285847 2.920691 18 H 4.222516 2.491733 2.210587 2.900993 2.366973 19 O 3.208989 4.576607 3.126458 4.125446 2.579966 20 O 4.630665 3.125158 3.645853 4.705104 3.473254 21 C 4.274319 4.205764 3.433128 4.440508 2.851744 22 H 4.311604 4.261034 3.034942 3.897574 2.314156 23 H 5.192062 5.115890 4.493961 5.469945 3.811433 16 17 18 19 20 16 C 0.000000 17 H 1.098453 0.000000 18 H 1.095654 1.750810 0.000000 19 O 3.639267 4.706009 3.473206 0.000000 20 O 3.103226 4.099091 2.575844 2.288954 0.000000 21 C 3.417993 4.433610 2.843689 1.423084 1.421053 22 H 3.024566 3.902372 2.304103 2.074010 2.074742 23 H 4.478212 5.463069 3.801474 2.067960 2.067468 21 22 23 21 C 0.000000 22 H 1.099005 0.000000 23 H 1.096705 1.799729 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732812 0.730908 -0.929014 2 6 0 -1.114666 1.354012 0.090088 3 6 0 -1.183506 -1.357019 0.035272 4 6 0 0.738705 -0.685344 -0.976484 5 1 0 0.560304 1.362963 -1.788488 6 1 0 0.539793 -1.274167 -1.859444 7 6 0 -2.083532 0.733717 -0.721502 8 1 0 -2.639750 1.312216 -1.456270 9 6 0 -2.111408 -0.656254 -0.752727 10 1 0 -2.690553 -1.177401 -1.512653 11 1 0 -1.111913 -2.437873 -0.075737 12 1 0 -1.011577 2.437225 0.041105 13 6 0 -0.819642 -0.818231 1.405784 14 1 0 -1.560548 -1.189937 2.127270 15 1 0 0.140600 -1.242675 1.720099 16 6 0 -0.800213 0.739206 1.443041 17 1 0 -1.553587 1.095685 2.158547 18 1 0 0.160670 1.122737 1.803686 19 8 0 1.821459 -1.146503 -0.234815 20 8 0 1.824942 1.141297 -0.162230 21 6 0 2.376776 -0.022390 0.438357 22 1 0 2.116789 -0.057780 1.505581 23 1 0 3.466607 -0.020977 0.315766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9105013 1.0207092 0.9585513 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.384813954321 1.381216050188 -1.755581849253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.106413549624 2.558711821914 0.170241832223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.236502090322 -2.564394311088 0.066654604523 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.395950218188 -1.295112364515 -1.845287148781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.058821030494 2.575626887982 -3.379752327589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.020061058449 -2.407826590395 -3.513839735074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.937304901889 1.386524076592 -1.363440999966 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.988404636090 2.479728712416 -2.751951291174 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -3.989982801802 -1.240140448183 -1.422447698465 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.084408203377 -2.224965597226 -2.858499719724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.101210845045 -4.606912355274 -0.143122003763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.911603654736 4.605687743339 0.077677377056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -1.548898821704 -1.546232519715 2.656546946356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -2.949008223631 -2.248655118043 4.019957895067 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 0.265695611888 -2.348315365394 3.250516215814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.512183451178 1.396896880986 2.726952472889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -2.935854013940 2.070544505785 4.079062859325 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.303622235384 2.121665507574 3.408472754084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.442058782566 -2.166576495841 -0.443735857530 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.448640524602 2.156738951240 -0.306570086175 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.491455743965 -0.042310741169 0.828374862797 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 4.000151518547 -0.109188168795 2.845135945240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 6.550937864986 -0.039640475215 0.596711446440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2925234583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = 0.866743030929E-02 A.U. after 19 cycles NFock= 18 Conv=0.23D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.63D-04 Max=1.06D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.90D-04 Max=2.96D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.42D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.02D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.79D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.40D-07 Max=6.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=1.14D-07 Max=1.52D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.08D-08 Max=2.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.29D-09 Max=2.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19086 -1.07759 -1.07647 -0.97467 -0.95226 Alpha occ. eigenvalues -- -0.93593 -0.87443 -0.80747 -0.78445 -0.76278 Alpha occ. eigenvalues -- -0.66187 -0.64625 -0.62585 -0.60066 -0.57343 Alpha occ. eigenvalues -- -0.57164 -0.55826 -0.52087 -0.50084 -0.50044 Alpha occ. eigenvalues -- -0.49730 -0.49167 -0.47045 -0.45565 -0.44109 Alpha occ. eigenvalues -- -0.42480 -0.42267 -0.39599 -0.30726 -0.29911 Alpha virt. eigenvalues -- 0.00228 0.01116 0.06135 0.08300 0.08310 Alpha virt. eigenvalues -- 0.11593 0.14752 0.15191 0.16216 0.16642 Alpha virt. eigenvalues -- 0.17714 0.18063 0.18366 0.18505 0.19158 Alpha virt. eigenvalues -- 0.20293 0.20497 0.20727 0.21420 0.21803 Alpha virt. eigenvalues -- 0.22519 0.23157 0.23421 0.23794 0.23967 Alpha virt. eigenvalues -- 0.24087 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19086 -1.07759 -1.07647 -0.97467 -0.95226 1 1 C 1S 0.27277 -0.17287 0.01407 -0.40218 -0.13327 2 1PX 0.14459 -0.08589 -0.11570 -0.01520 -0.01135 3 1PY -0.07335 -0.08078 -0.05609 0.07972 0.02387 4 1PZ 0.09890 -0.07949 -0.03601 0.05778 -0.00098 5 2 C 1S 0.03829 -0.16425 0.31263 0.00186 0.02434 6 1PX 0.01470 0.00870 -0.04931 -0.00417 -0.11940 7 1PY -0.01402 0.04170 -0.09899 -0.00430 -0.02457 8 1PZ 0.00231 -0.00533 0.01273 0.08622 -0.16460 9 3 C 1S 0.03603 -0.11938 0.32835 0.02567 0.04734 10 1PX 0.01360 0.02589 -0.03526 -0.00143 -0.12075 11 1PY 0.01320 -0.04539 0.09976 -0.00023 0.03653 12 1PZ 0.00312 -0.00749 0.01623 0.08437 -0.16551 13 4 C 1S 0.27642 0.10423 0.13085 -0.39921 -0.13146 14 1PX 0.14736 0.14180 -0.01310 -0.01450 -0.01158 15 1PY 0.06492 -0.10592 -0.02291 -0.08526 -0.02510 16 1PZ 0.10659 0.07479 0.03181 0.05185 -0.00188 17 5 H 1S 0.06473 -0.06733 0.01756 -0.18186 -0.04973 18 6 H 1S 0.06454 0.03204 0.05919 -0.17858 -0.04829 19 7 C 1S 0.02028 -0.15151 0.33142 -0.07356 0.40068 20 1PX 0.01163 -0.03830 0.07574 -0.01306 -0.01018 21 1PY -0.00423 0.02464 -0.06858 0.01256 -0.10933 22 1PZ 0.00630 -0.03112 0.06610 0.02538 -0.03998 23 8 H 1S 0.00466 -0.04634 0.09972 -0.03589 0.17140 24 9 C 1S 0.02001 -0.14014 0.33600 -0.06323 0.41441 25 1PX 0.01138 -0.03116 0.08050 -0.00924 -0.00240 26 1PY 0.00370 -0.03093 0.05868 -0.02089 0.10137 27 1PZ 0.00642 -0.02913 0.07046 0.02718 -0.03194 28 10 H 1S 0.00456 -0.04153 0.10174 -0.03122 0.17806 29 11 H 1S 0.01282 -0.03325 0.10776 0.00629 0.00732 30 12 H 1S 0.01395 -0.05906 0.09880 -0.00509 -0.00396 31 13 C 1S 0.04552 -0.12422 0.31833 0.20781 -0.34885 32 1PX 0.01095 0.01620 -0.02773 0.00072 -0.03065 33 1PY 0.00770 -0.02955 0.04602 0.03106 -0.06018 34 1PZ -0.01181 0.02517 -0.07108 0.02530 -0.05447 35 14 H 1S 0.01365 -0.05040 0.12746 0.09772 -0.15741 36 15 H 1S 0.03134 -0.03778 0.11938 0.09862 -0.16782 37 16 C 1S 0.04629 -0.15225 0.30833 0.19749 -0.35807 38 1PX 0.01111 0.00878 -0.03190 0.00061 -0.02796 39 1PY -0.00693 0.01122 -0.04768 -0.03844 0.05795 40 1PZ -0.01265 0.03686 -0.06988 0.02794 -0.04804 41 17 H 1S 0.01386 -0.06064 0.12497 0.09288 -0.16089 42 18 H 1S 0.03159 -0.06348 0.10864 0.09436 -0.17245 43 19 O 1S 0.48651 0.60536 0.17022 0.04894 0.03834 44 1PX -0.06569 -0.04399 -0.04940 0.20083 0.09431 45 1PY 0.22109 0.09154 0.01025 0.05960 0.03467 46 1PZ -0.01122 -0.01183 -0.01479 0.19696 0.06821 47 20 O 1S 0.47557 -0.53949 -0.33392 0.04766 0.04079 48 1PX -0.06435 0.06591 -0.00302 0.20188 0.09598 49 1PY -0.21818 0.07324 0.06335 -0.07304 -0.04002 50 1PZ -0.02316 0.02105 0.00068 0.19284 0.06614 51 21 C 1S 0.34996 0.02236 -0.06674 0.42690 0.18209 52 1PX -0.14662 -0.00060 0.00450 0.04634 0.02997 53 1PY 0.00308 -0.24729 -0.11043 -0.00156 0.00112 54 1PZ -0.14320 -0.01839 0.02430 0.04380 -0.00849 55 22 H 1S 0.11129 0.00186 -0.00966 0.20641 0.06033 56 23 H 1S 0.09891 0.00992 -0.02773 0.20543 0.09439 6 7 8 9 10 O O O O O Eigenvalues -- -0.93593 -0.87443 -0.80747 -0.78445 -0.76278 1 1 C 1S 0.05614 0.27434 -0.34591 -0.04629 -0.03775 2 1PX -0.04108 -0.12309 -0.05022 -0.01861 -0.05847 3 1PY 0.04775 -0.21402 -0.23054 -0.02733 0.05311 4 1PZ 0.00591 -0.12274 0.02678 -0.01293 0.02914 5 2 C 1S 0.45399 -0.01763 0.02804 0.06747 0.37632 6 1PX -0.04582 0.03867 -0.03913 -0.15973 0.01287 7 1PY 0.02262 -0.00185 -0.00840 0.00390 0.13111 8 1PZ 0.01405 -0.02377 0.06584 -0.24728 -0.01326 9 3 C 1S -0.45378 -0.00906 -0.05001 -0.07571 0.37445 10 1PX 0.04046 0.03552 0.03144 0.16036 0.01367 11 1PY 0.02020 -0.00082 0.00349 -0.01087 -0.13074 12 1PZ -0.01658 -0.01868 -0.06201 0.24789 -0.01772 13 4 C 1S -0.07518 0.27198 0.35289 0.04404 -0.01965 14 1PX 0.03162 -0.12528 0.04815 0.01716 -0.04900 15 1PY 0.04345 0.22315 -0.22477 -0.03107 -0.06648 16 1PZ -0.00015 -0.10759 -0.04436 0.00845 0.02259 17 5 H 1S 0.04633 0.12512 -0.24238 -0.01931 -0.00169 18 6 H 1S -0.05433 0.12304 0.24637 0.02068 0.01188 19 7 C 1S 0.24020 -0.06095 0.01747 0.29773 -0.18380 20 1PX 0.07909 0.02144 -0.00969 0.02428 0.18278 21 1PY 0.16547 0.01364 0.00176 0.19542 0.21976 22 1PZ 0.06614 -0.00951 0.01559 -0.01414 0.16122 23 8 H 1S 0.11200 -0.02683 0.00512 0.19400 -0.13387 24 9 C 1S -0.22962 -0.05705 -0.00535 -0.28838 -0.18906 25 1PX -0.07157 0.02140 0.00136 -0.01937 0.17301 26 1PY 0.17503 -0.01707 0.01516 0.20437 -0.23083 27 1PZ -0.06028 -0.00835 -0.02034 0.01714 0.15153 28 10 H 1S -0.10748 -0.02506 0.00130 -0.18867 -0.13735 29 11 H 1S -0.21945 -0.00167 -0.01717 -0.03544 0.25345 30 12 H 1S 0.22021 -0.00689 0.00078 0.02927 0.25386 31 13 C 1S -0.25796 -0.03257 -0.09840 0.34047 -0.15203 32 1PX 0.02883 0.02399 0.01200 0.02479 -0.03975 33 1PY 0.14220 -0.00732 0.05958 -0.18020 -0.14031 34 1PZ 0.07965 -0.00802 0.00020 0.03931 -0.20040 35 14 H 1S -0.12543 -0.02513 -0.05993 0.19362 -0.10353 36 15 H 1S -0.12072 0.00325 -0.05181 0.21222 -0.09120 37 16 C 1S 0.24512 -0.04266 0.10825 -0.33780 -0.15693 38 1PX -0.02337 0.02518 -0.01036 -0.02846 -0.03394 39 1PY 0.14984 0.00124 0.05149 -0.17962 0.14818 40 1PZ -0.07451 -0.00645 0.01185 -0.04492 -0.19434 41 17 H 1S 0.11999 -0.03085 0.06640 -0.19124 -0.10466 42 18 H 1S 0.11559 -0.00194 0.05677 -0.21110 -0.09565 43 19 O 1S 0.04968 -0.36871 -0.10654 -0.02394 0.03681 44 1PX 0.04886 0.07590 -0.30757 -0.06376 0.00387 45 1PY 0.01710 0.17002 -0.06224 -0.01333 -0.03348 46 1PZ 0.02951 0.08718 -0.28015 -0.03876 0.01617 47 20 O 1S -0.05374 -0.37540 0.09606 0.02830 0.04068 48 1PX -0.03344 0.07262 0.30689 0.06668 0.02510 49 1PY 0.01236 -0.17294 -0.08398 -0.01402 0.02657 50 1PZ -0.01231 0.07219 0.27363 0.03745 0.03931 51 21 C 1S 0.01869 0.41205 0.00368 -0.00019 0.02179 52 1PX 0.00283 0.08414 0.00173 0.00084 0.01681 53 1PY -0.04456 -0.00751 0.30621 0.05607 0.01096 54 1PZ 0.00145 0.10048 0.01112 0.00081 0.00687 55 22 H 1S 0.00920 0.22512 0.00223 -0.00086 0.00418 56 23 H 1S 0.00952 0.22320 0.00217 0.00036 0.01989 11 12 13 14 15 O O O O O Eigenvalues -- -0.66187 -0.64625 -0.62585 -0.60066 -0.57343 1 1 C 1S 0.06162 0.04943 0.03924 0.05329 -0.01130 2 1PX -0.02597 -0.07246 -0.09521 -0.10357 -0.25268 3 1PY 0.18981 0.17248 0.08219 0.03532 -0.14548 4 1PZ -0.30049 0.06143 0.01009 -0.05853 -0.09765 5 2 C 1S -0.01631 -0.00339 -0.03776 0.23237 0.00997 6 1PX -0.01647 0.10169 0.01892 0.14011 0.11729 7 1PY 0.05175 0.15170 -0.29990 0.17050 -0.00677 8 1PZ -0.01121 -0.05183 -0.00260 0.01251 -0.04691 9 3 C 1S -0.01413 -0.01280 -0.04639 -0.23224 -0.00987 10 1PX -0.01911 0.08424 0.02323 -0.13001 0.12387 11 1PY -0.04768 -0.14603 0.30631 0.17585 0.00574 12 1PZ -0.01269 -0.05945 0.01291 -0.00702 -0.05936 13 4 C 1S 0.06098 0.04805 0.03778 -0.05798 0.03613 14 1PX -0.02877 -0.07042 -0.09836 0.09901 -0.29336 15 1PY -0.17072 -0.17649 -0.08434 0.03609 0.12390 16 1PZ -0.31166 0.04953 0.00058 0.06421 -0.15361 17 5 H 1S 0.25293 0.07840 0.05650 0.08943 0.02047 18 6 H 1S 0.25150 0.08032 0.06140 -0.09653 0.10179 19 7 C 1S -0.00282 0.02312 -0.03684 -0.23547 -0.01552 20 1PX -0.02129 -0.08302 0.18581 0.12131 0.04683 21 1PY 0.03160 0.05737 -0.21339 -0.14144 -0.02028 22 1PZ -0.03182 -0.16864 0.18564 0.10413 -0.09518 23 8 H 1S 0.03025 0.13056 -0.23554 -0.25735 0.01191 24 9 C 1S -0.00026 0.03511 -0.02633 0.23445 -0.00689 25 1PX -0.02253 -0.08902 0.19023 -0.12684 0.04179 26 1PY -0.03074 -0.05335 0.19104 -0.13167 0.01810 27 1PZ -0.03283 -0.17432 0.19278 -0.11497 -0.10895 28 10 H 1S 0.03177 0.14159 -0.22642 0.25900 0.02747 29 11 H 1S 0.02597 0.09833 -0.22085 -0.24463 0.00304 30 12 H 1S 0.02733 0.10777 -0.21157 0.24446 0.01089 31 13 C 1S 0.03312 -0.01042 -0.01426 0.16346 0.01978 32 1PX -0.05657 0.18564 0.00578 0.00436 0.24156 33 1PY -0.00274 -0.07957 0.14737 -0.06210 0.01824 34 1PZ 0.07636 0.06703 -0.16057 0.18112 -0.03630 35 14 H 1S 0.07228 -0.03841 -0.11461 0.16953 -0.12373 36 15 H 1S -0.01115 0.15333 -0.06283 0.12926 0.13732 37 16 C 1S 0.03604 -0.01913 -0.02118 -0.16068 0.01250 38 1PX -0.05697 0.19005 0.00265 0.00514 0.23358 39 1PY 0.00213 0.06801 -0.14224 -0.05770 -0.02499 40 1PZ 0.07874 0.06524 -0.17292 -0.18119 -0.05053 41 17 H 1S 0.07478 -0.04981 -0.11886 -0.17039 -0.13302 42 18 H 1S -0.00763 0.14897 -0.07005 -0.12684 0.12336 43 19 O 1S 0.16767 0.05149 0.09623 0.02600 0.13368 44 1PX 0.23335 -0.22840 -0.06432 -0.09025 0.30789 45 1PY -0.23214 -0.21477 -0.19678 -0.03014 -0.01876 46 1PZ -0.15509 0.12163 0.08111 -0.11432 0.28066 47 20 O 1S 0.16701 0.05066 0.09646 -0.03098 0.14839 48 1PX 0.23068 -0.22467 -0.06778 0.10922 0.25094 49 1PY 0.23924 0.20443 0.18976 -0.05343 0.02378 50 1PZ -0.14189 0.14001 0.08884 0.10494 0.24083 51 21 C 1S 0.07289 0.07310 0.03505 -0.00246 -0.13549 52 1PX 0.38965 -0.08018 0.02572 0.00469 -0.21092 53 1PY 0.00034 -0.01118 -0.00960 0.13993 -0.02782 54 1PZ -0.05026 0.44295 0.24515 -0.01606 -0.22117 55 22 H 1S -0.04516 0.34200 0.16962 -0.01566 -0.17590 56 23 H 1S 0.28962 -0.03958 0.02130 0.00305 -0.20499 16 17 18 19 20 O O O O O Eigenvalues -- -0.57164 -0.55826 -0.52087 -0.50084 -0.50044 1 1 C 1S 0.20814 -0.03088 0.02987 0.01411 -0.09841 2 1PX -0.20194 0.09891 -0.04114 -0.07619 0.08633 3 1PY 0.11050 0.04326 -0.03371 -0.18167 0.27846 4 1PZ -0.27440 0.12875 -0.04733 -0.02299 -0.27154 5 2 C 1S -0.10610 0.02975 0.01306 0.05063 0.02204 6 1PX 0.03300 0.16156 0.14781 -0.10683 -0.09928 7 1PY -0.06743 -0.03035 0.04365 -0.22236 -0.06384 8 1PZ -0.06091 0.07926 0.35939 0.04836 0.01777 9 3 C 1S 0.10334 0.03350 0.01377 -0.04953 -0.02714 10 1PX -0.00408 0.16696 0.14575 0.12572 0.04778 11 1PY -0.06053 0.01160 -0.06690 -0.19296 -0.12315 12 1PZ 0.03517 0.07322 0.36117 -0.04675 -0.04299 13 4 C 1S -0.20500 -0.03014 0.02313 0.07870 -0.03469 14 1PX 0.14394 0.10120 -0.04016 -0.05532 0.10706 15 1PY 0.12502 -0.05117 0.03892 0.19109 -0.25221 16 1PZ 0.25215 0.11908 -0.04267 0.25816 -0.06878 17 5 H 1S 0.33441 -0.08202 0.03065 -0.05546 0.21382 18 6 H 1S -0.32222 -0.07791 0.02418 -0.17768 0.11419 19 7 C 1S 0.05618 0.01208 -0.01247 -0.01262 0.02363 20 1PX -0.02294 -0.02907 -0.25478 0.07065 0.10619 21 1PY 0.02858 -0.12152 -0.28071 0.08318 -0.17880 22 1PZ -0.08013 -0.07996 -0.06321 0.09245 0.18240 23 8 H 1S 0.08605 0.00936 0.01209 -0.04815 -0.19214 24 9 C 1S -0.05954 0.00594 -0.00898 -0.02027 0.02821 25 1PX 0.04277 -0.01845 -0.24605 -0.14085 0.00965 26 1PY 0.03089 0.12923 0.29138 -0.10838 0.15403 27 1PZ 0.05883 -0.07230 -0.05494 -0.22143 0.01921 28 10 H 1S -0.08629 0.00211 0.01856 0.20115 -0.05381 29 11 H 1S 0.08955 0.01467 0.03918 0.12825 0.08671 30 12 H 1S -0.09363 0.00522 0.04026 -0.15328 -0.04244 31 13 C 1S -0.05855 0.01840 -0.00758 -0.00898 -0.03769 32 1PX -0.00558 0.33704 -0.19941 0.10622 0.20260 33 1PY 0.03066 -0.01702 -0.25862 0.06594 -0.13728 34 1PZ -0.09111 -0.21554 -0.23613 0.02699 0.08579 35 14 H 1S -0.07439 -0.24687 0.04473 -0.05867 -0.04647 36 15 H 1S -0.05948 0.16547 -0.10610 0.05838 0.17581 37 16 C 1S 0.06335 0.02306 -0.00756 0.03783 -0.01200 38 1PX 0.06336 0.33874 -0.18825 -0.23042 -0.00914 39 1PY 0.01029 0.02001 0.27429 -0.07238 0.12932 40 1PZ 0.08627 -0.20791 -0.22346 -0.10706 0.04672 41 17 H 1S 0.04177 -0.24328 0.04874 0.06836 0.04918 42 18 H 1S 0.09164 0.16483 -0.10612 -0.18283 0.02784 43 19 O 1S 0.10035 -0.07185 0.03504 -0.03149 -0.17069 44 1PX -0.21468 -0.02359 0.02901 -0.21841 -0.16652 45 1PY -0.12590 0.04058 -0.04821 0.06958 0.38418 46 1PZ -0.14971 -0.23287 0.07598 0.20831 0.07638 47 20 O 1S -0.06835 -0.07033 0.02740 0.16153 -0.00563 48 1PX 0.27499 -0.03109 0.02951 0.21459 0.17554 49 1PY -0.12567 -0.02274 0.02859 0.36128 0.00485 50 1PZ 0.19994 -0.23040 0.08560 -0.11176 -0.18505 51 21 C 1S -0.01498 0.02630 -0.00550 -0.03782 0.05086 52 1PX -0.02171 0.31573 -0.05580 0.17870 -0.25023 53 1PY 0.32051 0.00252 0.00551 -0.10584 -0.08940 54 1PZ -0.00889 -0.14707 0.04019 0.04246 -0.05968 55 22 H 1S -0.01611 -0.11957 0.02048 -0.02817 0.04537 56 23 H 1S -0.02251 0.25478 -0.04877 0.11721 -0.16606 21 22 23 24 25 O O O O O Eigenvalues -- -0.49730 -0.49167 -0.47045 -0.45565 -0.44109 1 1 C 1S -0.06886 -0.03362 -0.00952 -0.02608 -0.02565 2 1PX -0.04864 0.04278 -0.17562 0.20153 0.07903 3 1PY -0.00878 0.21199 0.05927 -0.24452 -0.03676 4 1PZ -0.10241 -0.09973 0.05148 -0.19416 -0.03915 5 2 C 1S -0.06284 0.01923 0.02283 0.00129 0.04044 6 1PX 0.08880 0.01032 0.09597 -0.21595 0.10017 7 1PY 0.32462 -0.10279 -0.19160 -0.04539 -0.11669 8 1PZ -0.01452 0.09779 -0.05257 0.12067 0.08655 9 3 C 1S 0.06593 0.00821 -0.02023 0.00012 -0.03838 10 1PX -0.06443 0.03593 -0.08395 -0.20893 -0.12635 11 1PY 0.34216 0.04752 -0.19202 0.04904 -0.10275 12 1PZ 0.05371 0.09299 0.03999 0.11051 -0.07310 13 4 C 1S 0.08213 -0.04189 0.00923 -0.02447 0.02469 14 1PX 0.02261 0.03508 0.16491 0.21236 -0.07716 15 1PY 0.03207 -0.20658 0.03633 0.26194 -0.04297 16 1PZ 0.13255 -0.11314 -0.04569 -0.18082 0.03124 17 5 H 1S 0.02891 0.13187 0.01915 -0.05629 -0.02645 18 6 H 1S -0.05514 0.12960 -0.01117 -0.06710 0.03236 19 7 C 1S -0.03750 -0.03878 0.03301 0.03208 0.03462 20 1PX -0.16197 -0.11619 0.07753 -0.13727 -0.03633 21 1PY 0.05167 0.24242 -0.00735 0.16042 0.01650 22 1PZ -0.18559 -0.10025 -0.00221 0.20483 -0.03700 23 8 H 1S 0.15763 0.17542 -0.01349 0.03490 0.06579 24 9 C 1S 0.02607 -0.04192 -0.03658 0.03080 -0.03130 25 1PX 0.12213 -0.15031 -0.07072 -0.14351 0.01472 26 1PY -0.03026 -0.23352 0.01055 -0.16295 -0.00021 27 1PZ 0.14717 -0.14471 -0.01591 0.19517 0.06234 28 10 H 1S -0.10170 0.20218 0.01266 0.03475 -0.06258 29 11 H 1S -0.23281 -0.03425 0.12900 -0.06750 0.06192 30 12 H 1S 0.22158 -0.06818 -0.12500 -0.06495 -0.06916 31 13 C 1S 0.03232 0.07359 -0.01533 -0.00062 -0.02399 32 1PX -0.09525 -0.03919 -0.22855 0.15030 -0.32090 33 1PY 0.05449 0.33401 0.00454 -0.09815 0.00730 34 1PZ -0.16758 -0.25331 0.11636 -0.07595 0.22870 35 14 H 1S -0.03069 -0.15159 0.16847 -0.09736 0.28097 36 15 H 1S -0.09275 -0.13540 -0.14950 0.11972 -0.17797 37 16 C 1S -0.01648 0.07822 0.01744 -0.00349 0.02354 38 1PX 0.06715 -0.07937 0.21262 0.15343 0.33600 39 1PY -0.02317 -0.32157 -0.01742 0.09779 0.01722 40 1PZ 0.11157 -0.28597 -0.11347 -0.08295 -0.23054 41 17 H 1S 0.00579 -0.13662 -0.16434 -0.10597 -0.29021 42 18 H 1S 0.05278 -0.16323 0.13064 0.11534 0.18269 43 19 O 1S -0.12123 -0.05094 -0.08666 0.05209 0.00977 44 1PX -0.18304 -0.00856 0.15558 0.17459 -0.22352 45 1PY 0.33008 0.10774 0.38761 -0.08030 -0.13570 46 1PZ 0.11506 -0.00927 -0.32004 -0.16698 0.31522 47 20 O 1S 0.14023 -0.06165 0.08267 0.05438 -0.01084 48 1PX 0.18611 -0.01072 -0.15534 0.14365 0.22222 49 1PY 0.37290 -0.14188 0.35649 0.11066 -0.11824 50 1PZ -0.07121 -0.02546 0.34583 -0.11434 -0.32327 51 21 C 1S -0.00521 0.05198 0.00230 -0.05212 0.00015 52 1PX 0.02127 -0.17951 -0.00470 -0.10330 -0.00016 53 1PY -0.15646 0.00766 -0.09206 -0.00832 -0.00197 54 1PZ -0.00078 -0.02139 -0.00749 0.25958 -0.00247 55 22 H 1S -0.00569 0.03724 -0.00230 0.22866 -0.00096 56 23 H 1S 0.01402 -0.11278 -0.00184 -0.15547 0.00017 26 27 28 29 30 O O O O O Eigenvalues -- -0.42480 -0.42267 -0.39599 -0.30726 -0.29911 1 1 C 1S -0.01931 0.02476 0.05013 0.05112 -0.07031 2 1PX 0.03042 -0.09434 -0.06523 -0.26879 0.25113 3 1PY -0.02228 0.12930 0.05837 0.05165 -0.11762 4 1PZ 0.00466 0.05641 0.01692 0.26252 -0.19249 5 2 C 1S -0.00455 -0.02288 -0.03910 0.06052 0.04161 6 1PX -0.13740 -0.06387 -0.18491 0.39567 0.14498 7 1PY 0.03366 -0.28286 0.12131 -0.14022 -0.04514 8 1PZ -0.35266 0.05048 0.05471 -0.25251 -0.07667 9 3 C 1S 0.00665 -0.02126 -0.03588 -0.06254 -0.02571 10 1PX 0.13164 -0.05965 -0.19418 -0.35950 -0.24768 11 1PY 0.01766 0.27589 -0.12291 -0.11674 -0.08702 12 1PZ 0.35674 0.06765 0.06242 0.20681 0.15988 13 4 C 1S 0.01691 0.01870 0.04731 0.02082 -0.07656 14 1PX -0.02460 -0.08841 -0.06569 -0.04084 0.36801 15 1PY -0.01500 -0.12978 -0.05656 -0.06368 0.13176 16 1PZ -0.00679 0.04894 0.01614 -0.00359 -0.32443 17 5 H 1S -0.02949 0.06037 0.06619 -0.09546 -0.02290 18 6 H 1S 0.02438 0.05724 0.06186 0.06877 0.05781 19 7 C 1S -0.01089 0.00490 0.03820 -0.01180 -0.00939 20 1PX 0.24641 0.02211 -0.32071 0.06996 0.28456 21 1PY -0.00131 0.28191 -0.00989 -0.02347 -0.04658 22 1PZ 0.18338 0.00741 0.36023 -0.14842 -0.28579 23 8 H 1S -0.22437 0.11949 -0.04712 0.05077 0.01422 24 9 C 1S 0.01195 0.00452 0.03559 0.01289 0.00489 25 1PX -0.24358 0.00839 -0.33171 -0.27260 0.09599 26 1PY 0.00661 -0.28310 0.00769 -0.05122 0.00536 27 1PZ -0.18200 -0.00103 0.35654 0.31175 -0.03556 28 10 H 1S 0.22813 0.11783 -0.04148 -0.04215 -0.03349 29 11 H 1S -0.03306 -0.26113 0.07036 0.02407 0.03371 30 12 H 1S 0.02646 -0.26603 0.06647 -0.04460 0.00304 31 13 C 1S 0.00737 -0.01689 -0.00976 -0.03470 0.01435 32 1PX -0.21892 0.01126 0.10365 0.10916 0.06072 33 1PY -0.01172 -0.38731 0.13279 -0.01479 -0.00450 34 1PZ -0.30860 -0.04947 0.03368 -0.01243 -0.06838 35 14 H 1S -0.03757 0.06490 -0.08674 -0.10704 -0.08397 36 15 H 1S -0.22120 0.10533 0.03706 0.08341 0.04899 37 16 C 1S -0.00752 -0.01620 -0.01012 0.00777 0.03736 38 1PX 0.22212 0.01300 0.08755 -0.11379 -0.04704 39 1PY -0.02623 0.38881 -0.13845 -0.01142 -0.00508 40 1PZ 0.30795 -0.02919 0.03911 0.06518 -0.03611 41 17 H 1S 0.02784 0.07116 -0.07472 0.13169 0.03371 42 18 H 1S 0.23047 0.09970 0.03050 -0.08472 -0.03562 43 19 O 1S 0.00316 -0.02284 -0.01010 -0.00773 -0.00580 44 1PX -0.03641 -0.09446 -0.16207 0.02642 -0.24784 45 1PY -0.04617 0.03754 -0.01381 0.00386 -0.04737 46 1PZ 0.08196 0.10394 0.24702 -0.05244 0.32275 47 20 O 1S -0.00236 -0.02153 -0.01074 0.00988 0.00242 48 1PX 0.03978 -0.10414 -0.17485 0.19774 -0.16075 49 1PY -0.04018 -0.03346 0.00564 -0.02296 0.01525 50 1PZ -0.09445 0.11865 0.26725 -0.24832 0.22497 51 21 C 1S -0.00080 0.01664 -0.00068 0.01562 -0.03096 52 1PX -0.00060 0.06346 0.12189 -0.05157 0.09185 53 1PY -0.00971 0.00431 0.00614 -0.01375 -0.00595 54 1PZ 0.00289 -0.14791 -0.17288 0.01715 -0.02489 55 22 H 1S 0.00354 -0.13583 -0.20587 0.07316 -0.12962 56 23 H 1S -0.00163 0.09245 0.15347 -0.06371 0.11324 31 32 33 34 35 V V V V V Eigenvalues -- 0.00228 0.01116 0.06135 0.08300 0.08310 1 1 C 1S -0.13694 -0.12405 0.06617 -0.15596 -0.07153 2 1PX 0.23431 0.29207 0.29164 -0.25229 0.27192 3 1PY -0.09184 -0.09101 0.15434 -0.08532 -0.01971 4 1PZ -0.28619 -0.26623 0.11558 -0.18048 -0.13995 5 2 C 1S -0.02669 0.10650 -0.01287 0.00744 0.08044 6 1PX -0.16918 0.43135 -0.05447 0.01133 0.34559 7 1PY 0.05165 -0.14588 0.01592 -0.00420 -0.11269 8 1PZ 0.08800 -0.27422 0.02193 -0.00584 -0.17087 9 3 C 1S -0.05796 0.08472 0.01313 0.00084 -0.07030 10 1PX -0.22184 0.42777 0.06373 -0.01442 -0.32769 11 1PY -0.07643 0.13325 0.01780 -0.00390 -0.10135 12 1PZ 0.14595 -0.24696 -0.02654 0.00742 0.15639 13 4 C 1S 0.17392 0.02622 -0.06903 -0.15281 0.07610 14 1PX -0.38821 0.02226 -0.28849 -0.26151 -0.23210 15 1PY -0.15014 -0.01596 0.16181 0.09016 -0.03176 16 1PZ 0.39237 0.04124 -0.10295 -0.16148 0.14753 17 5 H 1S 0.12762 0.02626 -0.09114 0.02478 0.02006 18 6 H 1S -0.10002 -0.07606 0.09595 0.02462 -0.02081 19 7 C 1S -0.01581 -0.01119 -0.00569 -0.00748 0.04415 20 1PX 0.33155 -0.08472 0.12147 -0.02930 -0.34104 21 1PY -0.03694 0.02874 -0.00040 -0.00347 0.01206 22 1PZ -0.30066 0.06966 -0.10214 0.01372 0.32440 23 8 H 1S -0.00297 0.03710 0.00132 0.00056 0.00162 24 9 C 1S 0.01608 0.00539 0.00605 -0.00954 -0.04150 25 1PX -0.14239 -0.32218 -0.12449 0.00139 0.34170 26 1PY 0.00030 -0.04569 -0.00113 0.00364 0.00976 27 1PZ 0.13216 0.28232 0.10563 -0.01203 -0.31771 28 10 H 1S -0.02610 0.02682 -0.00042 0.00020 0.00062 29 11 H 1S 0.00318 -0.02448 -0.00037 -0.00052 -0.01156 30 12 H 1S 0.02151 -0.01821 0.00058 0.00061 0.01008 31 13 C 1S -0.01455 -0.03391 0.00004 0.00503 -0.00158 32 1PX 0.01812 -0.00703 0.01258 0.00435 -0.01276 33 1PY 0.02822 -0.00852 0.01240 -0.00608 -0.08038 34 1PZ 0.03302 0.05986 0.02206 -0.00003 -0.05102 35 14 H 1S -0.02909 0.08412 0.01020 -0.00777 -0.06391 36 15 H 1S 0.02056 -0.03306 -0.00691 -0.00042 0.02544 37 16 C 1S 0.03570 -0.00997 -0.00043 0.00528 -0.00062 38 1PX -0.00437 -0.01649 -0.01162 0.00506 0.00932 39 1PY 0.01554 0.02778 0.01399 -0.00030 -0.08285 40 1PZ -0.06991 0.01300 -0.02134 0.00375 0.04934 41 17 H 1S -0.04168 0.07491 -0.00804 -0.00291 0.06751 42 18 H 1S 0.00895 -0.03384 0.00537 -0.00210 -0.02483 43 19 O 1S -0.03309 -0.02049 0.20489 0.17405 0.03152 44 1PX 0.14727 0.04299 -0.01432 -0.14403 0.05959 45 1PY -0.04124 -0.02288 0.28978 0.39896 0.04288 46 1PZ -0.13555 0.00815 0.06631 -0.05564 -0.02440 47 20 O 1S 0.03520 0.01692 -0.20268 0.17403 -0.04545 48 1PX -0.12766 -0.07701 0.01907 -0.15175 -0.04163 49 1PY -0.04707 -0.03129 0.28357 -0.39443 0.06708 50 1PZ 0.07516 0.09826 -0.04776 -0.07806 0.03971 51 21 C 1S 0.00831 -0.01888 -0.00446 -0.33494 0.00903 52 1PX -0.00709 0.01551 0.00584 0.27478 -0.00656 53 1PY -0.10477 -0.05829 0.64249 -0.00887 0.11791 54 1PZ -0.01643 0.02805 0.02632 0.32629 -0.00398 55 22 H 1S 0.01058 -0.02046 0.00057 0.07786 -0.00387 56 23 H 1S -0.00551 0.01044 -0.00033 0.11974 -0.00536 36 37 38 39 40 V V V V V Eigenvalues -- 0.11593 0.14752 0.15191 0.16216 0.16642 1 1 C 1S 0.13585 -0.01111 0.00242 -0.43305 -0.17130 2 1PX 0.24209 0.00697 0.00602 -0.26291 0.22334 3 1PY 0.10938 0.01077 0.00048 0.29162 0.46990 4 1PZ 0.25557 -0.00970 -0.01297 -0.10838 0.19882 5 2 C 1S -0.00534 -0.06909 0.17644 0.00441 -0.00772 6 1PX -0.01579 0.06094 0.14499 -0.00676 0.01232 7 1PY 0.00549 0.12348 -0.13500 -0.00403 0.00918 8 1PZ 0.01420 -0.14147 0.40754 -0.00764 0.00172 9 3 C 1S -0.00359 0.06451 0.17696 0.00064 0.00453 10 1PX -0.01051 -0.05889 0.14762 0.00618 -0.01128 11 1PY -0.00331 0.11491 0.11255 -0.00262 0.00617 12 1PZ 0.01017 0.13015 0.40499 0.01418 -0.00368 13 4 C 1S 0.13570 0.01144 -0.00115 0.44350 0.17402 14 1PX 0.25193 -0.00626 -0.00127 0.25657 -0.22893 15 1PY -0.12795 0.00993 -0.00131 0.27429 0.47708 16 1PZ 0.24700 0.00884 -0.01504 0.12370 -0.17138 17 5 H 1S 0.12808 -0.00583 -0.00555 0.06870 0.06455 18 6 H 1S 0.12733 0.00322 -0.00783 -0.08155 -0.07172 19 7 C 1S 0.00658 0.01999 0.00211 -0.00528 0.00276 20 1PX 0.01853 -0.02040 0.11070 -0.01282 0.01822 21 1PY 0.00140 0.10724 0.01395 -0.01375 0.02500 22 1PZ -0.00685 0.06452 0.06712 -0.00377 0.00199 23 8 H 1S -0.00157 -0.06405 0.14410 0.00205 -0.00638 24 9 C 1S 0.00668 -0.02063 -0.00006 0.00380 -0.00050 25 1PX 0.01251 0.02098 0.10411 0.01236 -0.01525 26 1PY -0.00064 0.11048 -0.01307 -0.01336 0.02442 27 1PZ -0.00291 -0.06223 0.06623 0.00207 0.00031 28 10 H 1S -0.00130 0.05919 0.14727 -0.00052 0.00559 29 11 H 1S -0.00268 0.13525 -0.00015 0.00486 0.01234 30 12 H 1S -0.00400 -0.13585 -0.00575 -0.00762 -0.01538 31 13 C 1S -0.00051 0.17218 -0.13049 -0.01298 -0.00917 32 1PX 0.00349 0.03894 0.10130 0.00449 -0.00299 33 1PY 0.00190 0.60914 0.10003 -0.01060 -0.01717 34 1PZ 0.00346 0.10122 0.40916 0.01161 0.00125 35 14 H 1S 0.00029 0.04043 -0.10036 0.00140 -0.00320 36 15 H 1S -0.00340 0.05657 -0.10405 -0.00359 0.00510 37 16 C 1S -0.00119 -0.16711 -0.14312 0.01101 0.01065 38 1PX 0.00367 -0.02347 0.08982 -0.00369 0.00174 39 1PY -0.00027 0.61824 -0.09668 -0.01168 -0.01622 40 1PZ 0.00411 -0.08824 0.41332 -0.00497 -0.00605 41 17 H 1S -0.00089 -0.03541 -0.09932 -0.00447 0.00422 42 18 H 1S -0.00342 -0.05348 -0.11062 0.00259 -0.00455 43 19 O 1S -0.02279 0.00026 0.00212 -0.02412 0.02534 44 1PX 0.30874 0.00377 -0.00844 0.23724 -0.22029 45 1PY 0.15704 -0.00133 -0.00083 -0.05345 -0.09511 46 1PZ 0.23833 -0.00054 -0.00322 0.20093 -0.18407 47 20 O 1S -0.01720 -0.00026 0.00173 0.02340 -0.02263 48 1PX 0.30963 -0.00364 -0.00340 -0.23598 0.22013 49 1PY -0.17980 -0.00148 0.00060 -0.04027 -0.11115 50 1PZ 0.22682 0.00055 0.00156 -0.20176 0.17758 51 21 C 1S -0.27383 -0.00024 0.02259 -0.00015 -0.00326 52 1PX 0.32083 0.00005 -0.00482 0.00016 0.00293 53 1PY -0.01716 0.00325 -0.00441 0.28529 -0.35024 54 1PZ 0.31703 -0.00001 0.02049 0.00996 -0.01278 55 22 H 1S -0.03554 0.00022 -0.02802 -0.00056 0.00464 56 23 H 1S -0.12267 0.00010 -0.00812 0.00048 -0.00127 41 42 43 44 45 V V V V V Eigenvalues -- 0.17714 0.18063 0.18366 0.18505 0.19158 1 1 C 1S -0.01653 0.00053 0.00123 -0.00063 0.01526 2 1PX 0.00823 0.01755 0.05381 -0.02338 0.01282 3 1PY 0.01227 -0.00142 0.00680 -0.02102 0.01148 4 1PZ -0.01533 -0.00514 0.06448 -0.01279 -0.01833 5 2 C 1S 0.18507 0.03040 0.02065 -0.09192 0.31969 6 1PX 0.11268 -0.00246 -0.00708 0.20435 -0.20849 7 1PY -0.12945 -0.03398 -0.02146 0.19731 -0.21345 8 1PZ 0.34925 -0.00055 0.00337 0.17778 -0.10605 9 3 C 1S -0.18390 0.03501 0.02298 0.05212 0.32516 10 1PX -0.12652 0.00600 -0.00376 -0.17060 -0.21017 11 1PY -0.10441 0.03490 0.02300 0.18327 0.25273 12 1PZ -0.36370 0.01484 0.00915 -0.15809 -0.10690 13 4 C 1S 0.01498 -0.00095 0.00191 -0.00022 0.01333 14 1PX -0.00729 0.01949 0.05358 0.02069 0.00819 15 1PY 0.01211 -0.00390 -0.00988 -0.02093 -0.01128 16 1PZ 0.01551 -0.00435 0.06239 0.01110 -0.01907 17 5 H 1S 0.00442 0.00092 0.05660 0.00037 -0.02788 18 6 H 1S -0.00232 0.00073 0.05565 0.00011 -0.02763 19 7 C 1S 0.05423 -0.02389 -0.01547 -0.04840 -0.18284 20 1PX 0.10454 -0.01937 -0.01079 0.17731 -0.27569 21 1PY -0.07262 -0.01509 -0.00854 0.53975 -0.06958 22 1PZ 0.03140 -0.01454 -0.01247 0.10202 -0.27350 23 8 H 1S 0.09506 0.00879 0.00323 -0.10494 -0.15747 24 9 C 1S -0.05663 -0.02252 -0.01464 0.07175 -0.16529 25 1PX -0.11545 -0.01262 -0.00888 -0.12155 -0.27844 26 1PY -0.06466 0.01201 0.01055 0.53401 0.16390 27 1PZ -0.04281 -0.01138 -0.01112 -0.04777 -0.27559 28 10 H 1S -0.10357 0.01099 0.00482 0.11769 -0.14341 29 11 H 1S 0.02511 0.00697 0.00444 0.15604 -0.00417 30 12 H 1S -0.02382 0.00954 0.00446 -0.15472 -0.02752 31 13 C 1S 0.26531 -0.05156 -0.03437 -0.06150 -0.07006 32 1PX -0.09605 -0.08131 -0.04444 -0.05133 -0.07603 33 1PY 0.12390 0.02673 0.01700 -0.14798 0.01682 34 1PZ -0.42471 0.03401 0.01945 -0.03617 0.13749 35 14 H 1S 0.05687 -0.04244 -0.01833 -0.02020 -0.10041 36 15 H 1S 0.05608 0.09035 0.05172 0.06296 0.12198 37 16 C 1S -0.26506 -0.04462 -0.03141 0.06874 -0.05637 38 1PX 0.07429 -0.08699 -0.04653 0.05138 -0.07695 39 1PY 0.10177 -0.02695 -0.01745 -0.14660 -0.04189 40 1PZ 0.42694 0.01562 0.01152 0.01081 0.13024 41 17 H 1S -0.06416 -0.04082 -0.01737 0.03201 -0.09899 42 18 H 1S -0.04066 0.09353 0.05236 -0.07204 0.11556 43 19 O 1S -0.00061 -0.01462 -0.03389 -0.00337 0.00229 44 1PX 0.00672 -0.03815 0.09224 0.01518 0.00072 45 1PY -0.00212 -0.00836 -0.01224 0.00267 0.00163 46 1PZ 0.00037 0.06990 0.02207 0.01335 -0.00245 47 20 O 1S 0.00002 -0.01468 -0.03390 0.00333 0.00182 48 1PX -0.00764 -0.04062 0.09355 -0.01632 0.00185 49 1PY -0.00191 0.00548 0.01024 0.00307 -0.00071 50 1PZ 0.00111 0.06904 0.02304 -0.01256 -0.00081 51 21 C 1S -0.00563 -0.23137 -0.43087 -0.00525 0.05896 52 1PX 0.00162 0.29627 -0.47614 0.00149 0.00348 53 1PY 0.00488 0.01875 0.00161 0.02077 -0.00275 54 1PZ -0.00795 -0.53126 -0.03810 -0.00670 0.06853 55 22 H 1S 0.01095 0.68984 0.18659 0.01075 -0.10620 56 23 H 1S 0.00119 -0.19157 0.70251 0.00120 -0.03158 46 47 48 49 50 V V V V V Eigenvalues -- 0.20293 0.20497 0.20727 0.21420 0.21803 1 1 C 1S -0.25730 0.16603 -0.17747 -0.00837 0.02895 2 1PX 0.01872 -0.00496 0.05334 0.02222 -0.00223 3 1PY -0.21535 0.13794 -0.26776 -0.01686 0.03380 4 1PZ 0.19247 -0.11361 0.35236 0.01166 -0.02483 5 2 C 1S 0.05821 0.09078 -0.02607 0.32091 -0.16132 6 1PX -0.04842 -0.07343 0.00640 -0.13576 -0.10452 7 1PY -0.05560 0.01267 -0.01220 0.03089 -0.31582 8 1PZ -0.00192 0.02399 0.00511 -0.11842 -0.03015 9 3 C 1S 0.06122 0.09516 0.01855 -0.32411 -0.16586 10 1PX -0.05030 -0.07612 -0.00437 0.13668 -0.09512 11 1PY 0.05664 -0.01166 -0.00756 0.00621 0.31377 12 1PZ -0.00126 0.01579 -0.00861 0.12640 -0.01285 13 4 C 1S -0.24539 0.16655 0.17582 0.00764 0.02717 14 1PX 0.03007 -0.01403 -0.06118 -0.02079 -0.00199 15 1PY 0.21279 -0.14853 -0.24623 -0.01527 -0.02760 16 1PZ 0.19502 -0.13278 -0.36273 -0.01153 -0.02411 17 5 H 1S 0.43863 -0.26707 0.51341 0.02720 -0.05853 18 6 H 1S 0.42956 -0.28579 -0.51022 -0.02543 -0.05299 19 7 C 1S -0.02424 0.01795 0.01241 -0.42817 -0.20390 20 1PX -0.05708 -0.05663 0.00919 -0.12781 0.04545 21 1PY -0.01008 0.00637 -0.00180 0.11290 -0.11438 22 1PZ -0.05401 -0.08470 0.01109 -0.07430 0.06892 23 8 H 1S -0.04507 -0.10120 -0.00093 0.17501 0.26811 24 9 C 1S -0.02614 0.01150 -0.01421 0.43662 -0.19670 25 1PX -0.05732 -0.06161 -0.00648 0.13542 0.05899 26 1PY 0.01926 -0.00269 -0.00032 0.09812 0.12238 27 1PZ -0.05708 -0.08997 -0.00729 0.08361 0.08012 28 10 H 1S -0.04385 -0.10292 0.00635 -0.17825 0.27562 29 11 H 1S 0.00564 -0.07370 -0.01506 0.26323 0.40760 30 12 H 1S 0.00793 -0.06963 0.02386 -0.27175 0.40866 31 13 C 1S -0.03803 -0.02620 0.00707 0.07253 -0.11256 32 1PX 0.22442 0.34269 -0.01495 0.08822 0.06096 33 1PY 0.01193 0.01340 0.01060 -0.02983 0.03092 34 1PZ -0.03384 -0.06409 0.00371 -0.05806 -0.09123 35 14 H 1S 0.21746 0.31100 -0.01483 0.03539 0.17248 36 15 H 1S -0.17901 -0.28695 0.01632 -0.14036 0.05689 37 16 C 1S -0.03945 -0.02845 -0.00697 -0.06698 -0.11321 38 1PX 0.22568 0.34163 -0.00132 -0.08349 0.03932 39 1PY -0.01520 -0.01962 0.01121 -0.02848 -0.02886 40 1PZ -0.02520 -0.04871 -0.00246 0.05447 -0.08019 41 17 H 1S 0.21780 0.30802 0.00223 -0.03517 0.15059 42 18 H 1S -0.18004 -0.28529 -0.00099 0.12952 0.07542 43 19 O 1S -0.00697 0.00035 0.02898 0.00263 0.00105 44 1PX -0.04799 0.02854 -0.00855 -0.00142 0.00786 45 1PY -0.05018 0.02712 0.04668 0.00374 0.00773 46 1PZ -0.04761 0.04930 0.04388 -0.00168 0.00295 47 20 O 1S -0.00685 -0.00109 -0.02802 -0.00297 0.00117 48 1PX -0.04896 0.02936 0.00834 0.00111 0.00876 49 1PY 0.05143 -0.02660 0.04749 0.00459 -0.00892 50 1PZ -0.04714 0.04696 -0.04289 0.00256 0.00307 51 21 C 1S 0.03926 -0.10265 0.00196 -0.00069 0.00515 52 1PX 0.00131 0.00227 0.00050 -0.00031 0.00480 53 1PY 0.00337 0.00311 0.07120 0.00026 -0.00172 54 1PZ -0.07943 -0.04820 0.00476 -0.00145 0.02212 55 22 H 1S 0.05437 0.12314 -0.00363 0.00190 -0.02769 56 23 H 1S -0.03076 0.05040 -0.00105 0.00044 -0.00473 51 52 53 54 55 V V V V V Eigenvalues -- 0.22519 0.23157 0.23421 0.23794 0.23967 1 1 C 1S 0.00564 -0.00354 0.00180 -0.00146 -0.00486 2 1PX -0.00382 0.00270 -0.01058 -0.00560 -0.00412 3 1PY 0.00565 -0.00610 0.00938 -0.00637 0.00994 4 1PZ -0.00185 0.00061 -0.00033 -0.00254 -0.00872 5 2 C 1S 0.07261 0.21816 -0.19044 -0.01745 -0.05428 6 1PX -0.08632 -0.05559 0.00214 0.10771 -0.02450 7 1PY 0.02864 0.23879 -0.12297 0.24759 -0.25796 8 1PZ -0.00916 -0.05306 -0.03209 0.06614 0.06001 9 3 C 1S -0.08696 0.18253 0.22084 0.01819 0.06152 10 1PX 0.08068 -0.05863 -0.00993 -0.09652 0.01211 11 1PY 0.04788 -0.20384 -0.15375 0.25998 -0.26558 12 1PZ 0.00787 -0.07012 0.01981 -0.04781 -0.07812 13 4 C 1S -0.00256 -0.00389 -0.00222 0.00053 0.00555 14 1PX 0.00339 0.00020 0.01037 0.00475 0.00415 15 1PY 0.00271 0.00264 0.00950 -0.00553 0.00846 16 1PZ 0.00033 -0.00055 0.00032 0.00212 0.00891 17 5 H 1S -0.00662 0.00771 -0.01298 0.00282 -0.00835 18 6 H 1S 0.00188 0.00406 0.01288 -0.00174 0.00747 19 7 C 1S -0.06659 -0.20379 -0.28415 0.13166 -0.07914 20 1PX 0.00017 0.05819 0.21844 0.17705 -0.07286 21 1PY -0.07430 -0.20857 0.04285 -0.19474 0.21191 22 1PZ -0.00728 0.08608 0.27975 0.18663 -0.11149 23 8 H 1S 0.08243 0.31347 0.43106 0.17796 -0.13355 24 9 C 1S 0.05999 -0.24365 0.25373 -0.13105 0.07352 25 1PX -0.00411 0.09667 -0.20455 -0.18458 0.08226 26 1PY -0.07199 0.18483 0.09031 -0.17987 0.20903 27 1PZ 0.00520 0.13408 -0.26155 -0.19889 0.12381 28 10 H 1S -0.07621 0.36951 -0.38350 -0.18056 0.14104 29 11 H 1S 0.09981 -0.30366 -0.26822 0.20400 -0.25073 30 12 H 1S -0.06971 -0.35013 0.22162 -0.19936 0.23658 31 13 C 1S 0.05938 -0.12499 -0.07123 0.20020 0.34577 32 1PX -0.43804 -0.01255 0.00142 0.11969 0.02016 33 1PY -0.00114 0.08360 0.08153 -0.11435 -0.00272 34 1PZ 0.12632 -0.08842 0.03081 0.17259 0.12221 35 14 H 1S -0.39600 0.13621 0.05200 -0.17839 -0.26676 36 15 H 1S 0.29360 0.14026 0.06685 -0.29193 -0.26231 37 16 C 1S -0.05755 -0.12553 0.03849 -0.21575 -0.34373 38 1PX 0.44797 0.00178 -0.00377 -0.12168 -0.01705 39 1PY -0.00294 -0.09076 0.06227 -0.11107 0.00392 40 1PZ -0.11805 -0.08407 -0.04373 -0.18437 -0.12408 41 17 H 1S 0.40103 0.14387 -0.02205 0.18897 0.26651 42 18 H 1S -0.30057 0.13128 -0.03166 0.30770 0.26193 43 19 O 1S -0.00017 0.00100 -0.00066 -0.00104 -0.00112 44 1PX 0.00265 -0.00053 -0.00087 -0.00240 -0.00271 45 1PY 0.00253 0.00017 -0.00180 -0.00283 -0.00525 46 1PZ -0.00156 -0.00444 0.00072 0.00506 0.00436 47 20 O 1S 0.00014 0.00072 0.00093 0.00133 0.00107 48 1PX -0.00199 -0.00083 0.00102 0.00223 0.00293 49 1PY 0.00200 0.00119 -0.00218 -0.00276 -0.00515 50 1PZ 0.00241 -0.00395 -0.00189 -0.00623 -0.00452 51 21 C 1S -0.00077 0.01750 0.00187 0.00116 0.00006 52 1PX 0.00022 0.00356 0.00051 0.00017 0.00000 53 1PY 0.00575 -0.00017 -0.00057 -0.00595 -0.00773 54 1PZ -0.00026 0.01734 0.00229 0.00115 0.00008 55 22 H 1S 0.00120 -0.03524 -0.00431 -0.00258 -0.00051 56 23 H 1S 0.00017 -0.01001 -0.00110 -0.00056 -0.00001 56 V Eigenvalues -- 0.24087 1 1 C 1S 0.00540 2 1PX 0.00692 3 1PY 0.00140 4 1PZ 0.01124 5 2 C 1S 0.00638 6 1PX -0.09320 7 1PY 0.00633 8 1PZ -0.16261 9 3 C 1S 0.01614 10 1PX -0.10235 11 1PY 0.01261 12 1PZ -0.16629 13 4 C 1S 0.00545 14 1PX 0.00656 15 1PY -0.00282 16 1PZ 0.00997 17 5 H 1S 0.00184 18 6 H 1S 0.00129 19 7 C 1S -0.16789 20 1PX 0.01748 21 1PY -0.13764 22 1PZ 0.06472 23 8 H 1S 0.21053 24 9 C 1S -0.16734 25 1PX 0.00737 26 1PY 0.13167 27 1PZ 0.05041 28 10 H 1S 0.18999 29 11 H 1S -0.00369 30 12 H 1S -0.00332 31 13 C 1S 0.34898 32 1PX 0.06721 33 1PY -0.20986 34 1PZ 0.10956 35 14 H 1S -0.26861 36 15 H 1S -0.34361 37 16 C 1S 0.34710 38 1PX 0.06071 39 1PY 0.20012 40 1PZ 0.11825 41 17 H 1S -0.27074 42 18 H 1S -0.33510 43 19 O 1S -0.00362 44 1PX -0.00102 45 1PY -0.00638 46 1PZ 0.01199 47 20 O 1S -0.00375 48 1PX -0.00076 49 1PY 0.00582 50 1PZ 0.01232 51 21 C 1S -0.03240 52 1PX -0.00962 53 1PY 0.00140 54 1PZ -0.04082 55 22 H 1S 0.07703 56 23 H 1S 0.01884 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13959 2 1PX -0.12822 0.90305 3 1PY 0.03252 -0.09883 0.98855 4 1PZ -0.06822 -0.11545 -0.04783 0.96971 5 2 C 1S 0.03708 -0.11269 0.02817 0.09209 1.13050 6 1PX 0.14172 -0.30530 0.09258 0.25221 0.04149 7 1PY -0.05583 0.11986 -0.01900 -0.08480 0.04817 8 1PZ -0.07810 0.19438 -0.05107 -0.13260 -0.01519 9 3 C 1S -0.00613 0.01296 0.00008 -0.01474 -0.04107 10 1PX -0.00481 -0.00379 0.01872 -0.01275 -0.04895 11 1PY -0.00533 -0.00617 0.00915 -0.00169 -0.03583 12 1PZ 0.00125 0.00478 -0.01238 0.00567 0.02259 13 4 C 1S 0.31309 -0.09441 -0.47705 0.06361 -0.00683 14 1PX -0.10472 0.44760 -0.03804 -0.26270 0.01514 15 1PY 0.46665 0.05896 -0.64595 -0.11517 0.00135 16 1PZ 0.10147 -0.26291 0.05142 0.36322 -0.01687 17 5 H 1S 0.61226 -0.15617 0.47555 -0.55709 -0.00828 18 6 H 1S -0.04581 0.01806 0.02150 -0.05217 0.01479 19 7 C 1S -0.00761 0.00162 -0.00522 -0.00633 0.28434 20 1PX -0.01580 -0.00354 -0.02368 -0.00047 0.39461 21 1PY -0.00051 -0.00059 0.00215 -0.00076 0.19893 22 1PZ 0.00657 0.01142 0.01360 -0.01926 0.23851 23 8 H 1S 0.00849 -0.02065 0.00413 0.01711 -0.02038 24 9 C 1S -0.00459 0.00463 -0.00071 -0.00368 0.00199 25 1PX -0.05737 0.14297 -0.03416 -0.12604 0.00086 26 1PY -0.00846 0.01872 -0.00567 -0.01855 -0.00172 27 1PZ 0.04760 -0.12164 0.02948 0.10769 -0.00490 28 10 H 1S 0.00177 -0.00326 0.00014 0.00020 0.03768 29 11 H 1S 0.00507 0.00956 -0.01126 -0.00720 0.01785 30 12 H 1S -0.00429 0.01103 0.00207 -0.00248 0.56895 31 13 C 1S -0.01163 0.02333 -0.00398 -0.02013 0.00182 32 1PX 0.00165 -0.00330 -0.00213 0.00416 0.00493 33 1PY -0.00324 0.00737 -0.00282 -0.00201 -0.00177 34 1PZ 0.01296 -0.03363 0.00812 0.02696 0.00058 35 14 H 1S 0.00542 -0.01121 0.00291 0.00821 0.01140 36 15 H 1S 0.00222 -0.00142 -0.00241 0.00306 0.02325 37 16 C 1S -0.00342 0.00738 -0.00167 -0.00144 0.22668 38 1PX -0.00798 0.02186 -0.00595 -0.00482 -0.09131 39 1PY 0.00107 0.00050 0.00318 -0.00163 0.16514 40 1PZ -0.00045 -0.01278 0.00421 0.00106 -0.44726 41 17 H 1S 0.01944 -0.04466 0.00980 0.03319 -0.00327 42 18 H 1S -0.00405 0.02260 -0.00273 -0.00800 -0.00491 43 19 O 1S 0.01813 -0.03333 -0.03416 -0.02258 0.00042 44 1PX 0.02503 -0.12210 -0.01648 0.07596 -0.00689 45 1PY -0.06505 -0.02122 0.05068 -0.00638 0.00106 46 1PZ -0.04412 0.07128 -0.06112 -0.12390 -0.00095 47 20 O 1S 0.09249 0.24283 0.09409 0.17576 0.00018 48 1PX -0.35597 -0.34051 -0.23503 -0.47495 0.03013 49 1PY -0.14321 -0.25381 0.05661 -0.16675 -0.00307 50 1PZ -0.19845 -0.42006 -0.12123 -0.08473 -0.03039 51 21 C 1S 0.02251 0.02010 0.05567 0.03538 0.00210 52 1PX 0.00065 0.01745 -0.01948 -0.00027 -0.00235 53 1PY 0.04393 -0.05313 -0.01888 -0.05038 0.00097 54 1PZ -0.00744 0.02346 -0.03594 -0.01831 -0.00253 55 22 H 1S 0.02115 0.02033 0.00583 0.02375 0.00360 56 23 H 1S 0.03760 0.05377 0.01207 0.03703 -0.00307 6 7 8 9 10 6 1PX 0.94212 7 1PY 0.01231 1.04336 8 1PZ 0.00664 -0.00272 0.96452 9 3 C 1S -0.04243 0.03502 0.02108 1.13018 10 1PX -0.22437 0.07556 0.12944 0.04013 0.95045 11 1PY -0.07042 0.03223 0.04534 -0.04911 -0.00784 12 1PZ 0.12368 -0.04300 -0.12815 -0.01775 0.00156 13 4 C 1S -0.00670 0.00664 0.00310 0.02996 0.12761 14 1PX -0.00345 0.00726 0.00489 -0.10039 -0.30124 15 1PY -0.01762 0.01022 0.01241 -0.02842 -0.10063 16 1PZ -0.01279 0.00116 0.00609 0.08195 0.24638 17 5 H 1S -0.01917 0.00879 0.00688 0.01445 0.04606 18 6 H 1S 0.04224 -0.01657 -0.02472 -0.00675 -0.01917 19 7 C 1S -0.35388 -0.22112 -0.26220 0.00201 0.00735 20 1PX 0.12195 -0.33568 -0.53222 0.00016 -0.00320 21 1PY -0.29971 -0.02993 -0.15657 0.00239 -0.02239 22 1PZ -0.63826 -0.09847 0.08114 -0.00455 0.03261 23 8 H 1S 0.01400 0.01384 0.00909 0.03829 -0.06454 24 9 C 1S 0.00696 0.00514 -0.00463 0.28689 -0.33953 25 1PX -0.00175 -0.01573 0.00886 0.37966 0.16699 26 1PY 0.02192 0.00806 0.00640 -0.22897 0.31835 27 1PZ 0.03092 -0.00993 -0.01056 0.23740 -0.62331 28 10 H 1S -0.06643 -0.02146 -0.02263 -0.02045 0.01288 29 11 H 1S 0.01661 -0.01353 -0.00842 0.57032 0.07120 30 12 H 1S 0.09556 0.79564 -0.04217 0.01792 0.01870 31 13 C 1S 0.00166 0.00631 0.00046 0.22802 0.12455 32 1PX 0.01796 -0.00320 -0.01057 -0.10844 0.07342 33 1PY 0.00645 0.01371 -0.02213 -0.14225 -0.04087 34 1PZ -0.01178 0.01621 0.01912 -0.45297 -0.23598 35 14 H 1S -0.02514 -0.00087 0.05201 -0.00308 -0.03814 36 15 H 1S 0.01989 -0.01928 0.01816 -0.00463 0.01638 37 16 C 1S 0.11065 -0.20172 0.35593 0.00169 0.00127 38 1PX 0.08268 0.05595 -0.15768 0.00521 0.01767 39 1PY 0.04442 -0.03153 0.27532 0.00170 -0.00514 40 1PZ -0.21177 0.32597 -0.52507 0.00073 -0.01319 41 17 H 1S -0.03818 0.01242 0.01814 0.01079 -0.02526 42 18 H 1S 0.01519 0.00330 -0.00191 0.02418 0.02014 43 19 O 1S 0.00219 -0.00095 -0.00124 0.00042 0.00009 44 1PX -0.01117 0.00526 0.00884 0.02799 0.07536 45 1PY 0.00629 -0.00330 -0.00413 0.00477 0.00471 46 1PZ -0.01486 0.00791 0.00928 -0.02878 -0.08377 47 20 O 1S -0.00046 -0.00336 -0.00438 0.00023 0.00181 48 1PX 0.07110 -0.02274 -0.03901 -0.00659 -0.01399 49 1PY 0.00186 0.00058 0.00543 -0.00073 -0.00438 50 1PZ -0.07784 0.03039 0.05128 -0.00077 -0.01254 51 21 C 1S 0.01074 -0.00389 -0.00572 0.00191 0.01056 52 1PX -0.01021 0.00364 0.00528 -0.00210 -0.01012 53 1PY 0.00747 -0.00050 -0.00100 -0.00030 -0.00523 54 1PZ -0.01364 0.00421 0.00769 -0.00217 -0.01374 55 22 H 1S 0.01326 -0.00550 -0.00954 0.00342 0.01369 56 23 H 1S -0.01021 0.00286 0.00588 -0.00288 -0.01051 11 12 13 14 15 11 1PY 1.04423 12 1PZ 0.00569 0.96868 13 4 C 1S 0.04915 -0.06721 1.13895 14 1PX -0.11425 0.18299 -0.12553 0.90459 15 1PY -0.02346 0.05396 -0.02484 0.10659 0.98513 16 1PZ 0.08111 -0.12805 -0.07344 -0.10597 0.04763 17 5 H 1S 0.01730 -0.02624 -0.04497 0.02187 -0.01568 18 6 H 1S -0.00851 0.00680 0.61467 -0.17430 -0.44615 19 7 C 1S -0.00529 -0.00504 -0.00422 0.00372 0.00060 20 1PX 0.01523 0.01076 -0.05719 0.15585 0.04399 21 1PY 0.00877 -0.00667 0.00895 -0.02159 -0.00759 22 1PZ 0.00985 -0.01221 0.04865 -0.13588 -0.03917 23 8 H 1S 0.02544 -0.02193 0.00158 -0.00301 -0.00011 24 9 C 1S 0.25019 -0.25429 -0.00698 0.00183 0.00534 25 1PX 0.35500 -0.51462 -0.01238 -0.00645 0.02097 26 1PY -0.07098 0.17407 0.00074 0.00051 0.00203 27 1PZ 0.11985 0.09363 0.00462 0.01400 -0.01057 28 10 H 1S -0.01515 0.00840 0.00802 -0.02111 -0.00520 29 11 H 1S -0.79368 -0.08648 -0.00382 0.01064 -0.00074 30 12 H 1S 0.01383 -0.00885 0.00603 0.01247 0.01411 31 13 C 1S 0.18067 0.36304 -0.00310 0.00669 0.00175 32 1PX -0.05808 -0.18492 -0.00740 0.02217 0.00603 33 1PY -0.00093 -0.24468 -0.00047 0.00024 0.00329 34 1PZ -0.29142 -0.54267 -0.00119 -0.01081 -0.00360 35 14 H 1S -0.01206 0.01766 0.01784 -0.04434 -0.01129 36 15 H 1S -0.00342 -0.00267 -0.00360 0.02365 0.00314 37 16 C 1S -0.00630 0.00031 -0.01149 0.02455 0.00528 38 1PX 0.00311 -0.00869 0.00170 -0.00294 0.00194 39 1PY 0.01345 0.02193 0.00190 -0.00476 -0.00217 40 1PZ -0.01642 0.01926 0.01350 -0.03809 -0.01050 41 17 H 1S -0.00135 0.04935 0.00490 -0.01154 -0.00338 42 18 H 1S 0.01789 0.02189 0.00251 -0.00214 0.00195 43 19 O 1S 0.00307 -0.00392 0.09432 0.24304 -0.10645 44 1PX 0.02362 -0.04019 -0.35726 -0.32789 0.26606 45 1PY 0.00285 -0.00853 0.15851 0.28082 0.03705 46 1PZ -0.03104 0.05200 -0.19172 -0.41154 0.13115 47 20 O 1S 0.00081 -0.00092 0.01773 -0.03326 0.03492 48 1PX -0.00618 0.00973 0.02224 -0.12064 0.01169 49 1PY -0.00228 0.00265 0.06751 0.01436 0.04441 50 1PZ -0.00648 0.00737 -0.03618 0.06895 0.07072 51 21 C 1S 0.00380 -0.00551 0.02219 0.02007 -0.05786 52 1PX -0.00355 0.00514 0.00101 0.01698 0.01926 53 1PY -0.00015 0.00012 -0.04330 0.05100 -0.02356 54 1PZ -0.00414 0.00748 -0.00982 0.02768 0.03549 55 22 H 1S 0.00546 -0.00943 0.02072 0.02203 -0.00752 56 23 H 1S -0.00295 0.00591 0.03824 0.05176 -0.01444 16 17 18 19 20 16 1PZ 0.97430 17 5 H 1S -0.05708 0.82504 18 6 H 1S -0.57379 0.01662 0.82359 19 7 C 1S -0.00270 0.00325 -0.00022 1.10625 20 1PX -0.13632 -0.03725 0.02141 -0.05302 1.01118 21 1PY 0.02121 0.00766 -0.00361 0.04482 -0.02882 22 1PZ 0.11957 0.03566 -0.02154 -0.02233 -0.00652 23 8 H 1S 0.00027 0.00257 0.00407 0.57220 -0.40507 24 9 C 1S -0.00557 -0.00002 0.00283 0.29130 -0.03845 25 1PX 0.00393 0.02099 -0.03304 -0.02012 0.36553 26 1PY 0.00074 0.00318 -0.00653 0.48977 -0.03492 27 1PZ -0.02128 -0.02065 0.03076 0.04071 -0.24378 28 10 H 1S 0.01748 0.00438 0.00236 -0.01509 0.00841 29 11 H 1S -0.00377 -0.00193 0.00596 0.04387 -0.00463 30 12 H 1S -0.00919 0.00511 -0.00153 -0.01794 -0.03410 31 13 C 1S -0.00088 0.00595 0.00035 -0.02048 -0.00170 32 1PX -0.00565 -0.00167 0.00099 0.00312 -0.01229 33 1PY 0.00125 0.00165 -0.00111 -0.01042 -0.04378 34 1PZ 0.00003 -0.00462 0.00128 0.01912 -0.02716 35 14 H 1S 0.03317 0.00378 -0.00359 0.00528 -0.00217 36 15 H 1S -0.00879 -0.00202 0.00675 0.00473 0.00003 37 16 C 1S -0.02139 0.00110 0.00593 -0.00216 -0.00545 38 1PX 0.00380 0.00073 -0.00133 0.01346 -0.01278 39 1PY -0.00011 0.00171 -0.00131 0.00047 -0.00495 40 1PZ 0.03049 0.00061 -0.00513 0.00702 0.05689 41 17 H 1S 0.00863 -0.00387 0.00321 -0.00083 0.06517 42 18 H 1S 0.00361 0.00699 -0.00175 0.03685 0.00814 43 19 O 1S 0.17105 0.02337 -0.01083 -0.00013 0.00031 44 1PX -0.46504 -0.06429 0.01612 -0.00203 -0.05811 45 1PY 0.17601 0.03514 -0.03873 0.00086 -0.00012 46 1PZ -0.06134 0.00583 0.02009 -0.00123 0.05326 47 20 O 1S -0.01994 -0.01099 0.02353 0.00337 0.00623 48 1PX 0.07656 0.01466 -0.06295 -0.01040 0.00997 49 1PY 0.01719 0.03742 -0.03583 -0.00341 -0.00670 50 1PZ -0.11733 0.02381 0.00088 -0.00116 -0.00900 51 21 C 1S 0.03218 0.04691 0.04764 -0.00123 -0.00851 52 1PX 0.00141 -0.04028 -0.04139 0.00149 0.00839 53 1PY 0.04977 0.07794 -0.07610 -0.00236 -0.00305 54 1PZ -0.01365 -0.03836 -0.04443 0.00015 0.01153 55 22 H 1S 0.02233 -0.00675 -0.00619 0.00014 -0.00790 56 23 H 1S 0.03687 0.00004 -0.00047 0.00197 0.00886 21 22 23 24 25 21 1PY 1.00959 22 1PZ -0.01303 1.07188 23 8 H 1S 0.42532 -0.53951 0.85856 24 9 C 1S -0.49028 0.01688 -0.01509 1.10543 25 1PX 0.00354 -0.24557 0.00808 -0.05337 1.00987 26 1PY -0.64246 -0.01481 -0.01888 -0.04026 0.02825 27 1PZ -0.01830 0.32715 -0.00728 -0.02627 -0.00083 28 10 H 1S 0.01941 -0.00559 -0.01464 0.57139 -0.42191 29 11 H 1S -0.06199 0.00352 -0.01212 -0.01838 -0.03231 30 12 H 1S -0.00590 0.00038 -0.01315 0.04370 -0.00041 31 13 C 1S 0.00854 -0.01566 0.00813 -0.00189 -0.00601 32 1PX -0.00091 0.00895 0.00098 0.01328 -0.01442 33 1PY -0.00674 0.01764 0.00368 -0.00151 0.00296 34 1PZ -0.01755 0.02982 -0.00702 0.00720 0.05696 35 14 H 1S -0.00168 0.00831 0.00006 0.00060 0.06893 36 15 H 1S -0.00190 0.00057 0.00785 0.03642 0.00318 37 16 C 1S 0.00219 -0.01154 0.03758 -0.02070 -0.00192 38 1PX 0.01617 0.02770 -0.01430 0.00291 -0.01033 39 1PY 0.00459 -0.01365 0.02258 0.01002 0.04547 40 1PZ 0.00351 -0.01012 -0.06582 0.01933 -0.02497 41 17 H 1S -0.00770 -0.05428 0.00089 0.00505 -0.00173 42 18 H 1S 0.02713 0.05236 -0.00906 0.00517 -0.00019 43 19 O 1S -0.00067 -0.00090 0.00044 0.00287 0.00536 44 1PX 0.00812 0.05012 -0.00108 -0.00880 0.01006 45 1PY -0.00034 0.00052 0.00030 0.00301 0.00604 46 1PZ -0.00727 -0.04778 -0.00091 -0.00082 -0.00833 47 20 O 1S 0.00123 -0.00033 -0.00015 -0.00010 0.00070 48 1PX -0.00628 -0.02455 0.00593 -0.00223 -0.05307 49 1PY -0.00174 0.00066 0.00043 -0.00079 -0.00376 50 1PZ -0.00060 0.00863 -0.00563 -0.00084 0.04623 51 21 C 1S 0.00019 0.00520 0.00078 -0.00122 -0.00760 52 1PX -0.00028 -0.00515 -0.00070 0.00139 0.00758 53 1PY -0.00145 -0.00152 0.00087 0.00203 0.00135 54 1PZ -0.00147 -0.00962 -0.00072 0.00017 0.01093 55 22 H 1S 0.00141 0.00696 0.00092 0.00005 -0.00684 56 23 H 1S -0.00025 -0.00482 -0.00080 0.00179 0.00785 26 27 28 29 30 26 1PY 1.00465 27 1PZ 0.01164 1.06668 28 10 H 1S -0.38310 -0.55881 0.85956 29 11 H 1S 0.00753 -0.00095 -0.01315 0.87197 30 12 H 1S 0.06165 0.00477 -0.01210 0.00585 0.87262 31 13 C 1S -0.00170 -0.01141 0.03803 -0.02289 0.03415 32 1PX -0.01668 0.02913 -0.01660 0.00429 -0.00062 33 1PY 0.00435 0.01342 -0.01899 0.00405 0.06267 34 1PZ -0.00537 -0.00922 -0.06702 0.03256 -0.00228 35 14 H 1S 0.00637 -0.05423 0.00029 0.00570 -0.00348 36 15 H 1S -0.02989 0.05323 -0.00888 -0.00458 -0.00737 37 16 C 1S -0.00742 -0.01648 0.00823 0.03407 -0.02273 38 1PX 0.00044 0.00749 0.00109 -0.00211 0.00324 39 1PY -0.00927 -0.01907 -0.00340 -0.06281 -0.00526 40 1PZ 0.01704 0.02982 -0.00735 -0.00497 0.03242 41 17 H 1S 0.00149 0.00794 -0.00030 -0.00311 0.00582 42 18 H 1S 0.00194 0.00140 0.00794 -0.00771 -0.00466 43 19 O 1S -0.00106 -0.00055 -0.00012 0.00018 -0.00003 44 1PX 0.00515 -0.02164 0.00623 -0.00207 -0.00194 45 1PY -0.00170 -0.00113 0.00006 -0.00086 -0.00187 46 1PZ 0.00087 0.00864 -0.00619 0.00514 0.00680 47 20 O 1S 0.00056 -0.00109 0.00052 -0.00006 0.00006 48 1PX -0.00680 0.04493 -0.00152 -0.00093 -0.00096 49 1PY -0.00074 0.00291 -0.00029 0.00118 0.00089 50 1PZ 0.00579 -0.04050 -0.00084 0.00526 0.00502 51 21 C 1S -0.00001 0.00448 0.00078 -0.00121 -0.00135 52 1PX 0.00017 -0.00462 -0.00069 0.00099 0.00108 53 1PY -0.00130 0.00217 -0.00083 -0.00030 0.00044 54 1PZ 0.00133 -0.00899 -0.00074 0.00223 0.00241 55 22 H 1S -0.00124 0.00580 0.00099 -0.00109 -0.00121 56 23 H 1S 0.00016 -0.00423 -0.00080 0.00064 0.00066 31 32 33 34 35 31 13 C 1S 1.08600 32 1PX 0.01210 1.14086 33 1PY -0.02232 -0.01033 0.99887 34 1PZ 0.04122 -0.02226 -0.02625 1.02778 35 14 H 1S 0.51085 -0.58994 -0.25951 0.53370 0.86362 36 15 H 1S 0.51187 0.75397 -0.29779 0.22154 0.02076 37 16 C 1S 0.19803 0.00581 0.43589 -0.01325 -0.00558 38 1PX -0.00497 0.06224 -0.00499 0.00753 0.00951 39 1PY -0.43463 -0.01535 -0.74952 -0.00709 0.00406 40 1PZ -0.03409 0.00671 -0.03317 0.08435 0.00089 41 17 H 1S -0.00507 0.00965 -0.00423 0.00010 -0.02954 42 18 H 1S -0.00730 -0.00762 -0.01125 0.00644 0.03929 43 19 O 1S -0.00452 -0.00656 0.00214 0.00015 0.00250 44 1PX 0.01150 0.00332 -0.00506 -0.00075 0.00263 45 1PY -0.00256 -0.00404 0.00155 0.00214 0.00444 46 1PZ -0.00663 -0.00191 0.00477 -0.00698 -0.00941 47 20 O 1S -0.00004 -0.00030 -0.00025 -0.00008 -0.00011 48 1PX -0.00711 0.00293 -0.00073 0.01089 0.00020 49 1PY 0.00015 0.00058 0.00079 0.00086 -0.00082 50 1PZ 0.00996 0.00346 0.00103 -0.01126 -0.00562 51 21 C 1S -0.00920 -0.01244 0.00312 -0.00239 0.00379 52 1PX 0.00372 0.00224 -0.00224 0.00209 -0.00214 53 1PY -0.00134 -0.00293 0.00059 0.00197 0.00118 54 1PZ -0.01136 -0.01892 0.00741 -0.00765 0.00057 55 22 H 1S -0.00246 0.00490 0.00146 0.00209 0.00269 56 23 H 1S 0.00426 0.00573 -0.00013 -0.00057 -0.00291 36 37 38 39 40 36 15 H 1S 0.86172 37 16 C 1S -0.00692 1.08673 38 1PX -0.00802 0.01168 1.14273 39 1PY 0.01137 0.02021 0.00652 0.99685 40 1PZ 0.00673 0.04203 -0.01845 0.02539 1.02981 41 17 H 1S 0.04174 0.51082 -0.59939 0.24932 0.52844 42 18 H 1S -0.02477 0.51244 0.75433 0.26719 0.25604 43 19 O 1S 0.00089 -0.00003 -0.00030 0.00031 -0.00001 44 1PX -0.01481 -0.00773 0.00252 -0.00005 0.01255 45 1PY -0.00759 -0.00079 -0.00077 0.00089 0.00013 46 1PZ 0.02108 0.01073 0.00373 -0.00014 -0.01346 47 20 O 1S 0.00052 -0.00468 -0.00661 -0.00211 0.00011 48 1PX 0.00235 0.01190 0.00357 0.00490 -0.00140 49 1PY 0.00027 0.00307 0.00408 0.00212 -0.00190 50 1PZ 0.00025 -0.00644 -0.00210 -0.00364 -0.00787 51 21 C 1S 0.00183 -0.00940 -0.01262 -0.00280 -0.00279 52 1PX -0.00898 0.00374 0.00223 0.00214 0.00235 53 1PY -0.00738 0.00215 0.00420 0.00120 -0.00148 54 1PZ 0.00341 -0.01149 -0.01904 -0.00662 -0.00883 55 22 H 1S 0.02657 -0.00255 0.00513 -0.00183 0.00237 56 23 H 1S 0.00222 0.00438 0.00578 0.00013 -0.00057 41 42 43 44 45 41 17 H 1S 0.86334 42 18 H 1S 0.02039 0.86175 43 19 O 1S -0.00004 0.00052 1.84235 44 1PX 0.00064 0.00230 0.10550 1.47647 45 1PY 0.00143 -0.00034 -0.25918 0.01453 1.42081 46 1PZ -0.00623 0.00008 0.01552 -0.30140 -0.10084 47 20 O 1S 0.00259 0.00094 0.02865 0.03143 -0.00936 48 1PX 0.00166 -0.01403 0.03144 -0.00234 0.01321 49 1PY -0.00386 0.00630 0.00684 -0.00991 0.17291 50 1PZ -0.00876 0.02066 0.05019 -0.03189 0.03674 51 21 C 1S 0.00390 0.00187 0.06916 0.14112 0.34854 52 1PX -0.00219 -0.00910 -0.10666 -0.00583 -0.32909 53 1PY -0.00110 0.00722 -0.24949 -0.23977 -0.42375 54 1PZ 0.00065 0.00381 -0.12876 -0.14661 -0.39292 55 22 H 1S 0.00265 0.02728 0.00595 0.06188 -0.03333 56 23 H 1S -0.00290 0.00216 -0.00469 -0.03930 -0.04786 46 47 48 49 50 46 1PZ 1.66000 47 20 O 1S 0.04921 1.84289 48 1PX -0.03293 0.10511 1.47691 49 1PY -0.02744 0.25762 0.00411 1.40816 50 1PZ 0.04078 0.02894 -0.30382 0.08827 1.67816 51 21 C 1S 0.16222 0.06996 0.14063 -0.36031 0.14049 52 1PX -0.14497 -0.10637 -0.00361 0.33731 -0.12324 53 1PY -0.35270 0.25844 0.24743 -0.46922 0.32891 54 1PZ -0.05776 -0.11297 -0.13012 0.36788 -0.01104 55 22 H 1S -0.08378 0.00658 0.06311 0.03794 -0.08331 56 23 H 1S 0.05648 -0.00461 -0.03987 0.04446 0.06000 51 52 53 54 55 51 21 C 1S 1.11119 52 1PX 0.08685 1.01306 53 1PY -0.00329 0.00248 0.69685 54 1PZ 0.09875 -0.10656 -0.00969 0.98193 55 22 H 1S 0.55344 -0.24864 -0.02511 0.76581 0.88602 56 23 H 1S 0.54884 0.79542 0.00307 -0.14442 -0.04488 56 56 23 H 1S 0.87038 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13959 2 1PX 0.00000 0.90305 3 1PY 0.00000 0.00000 0.98855 4 1PZ 0.00000 0.00000 0.00000 0.96971 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13050 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94212 7 1PY 0.00000 1.04336 8 1PZ 0.00000 0.00000 0.96452 9 3 C 1S 0.00000 0.00000 0.00000 1.13018 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95045 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04423 12 1PZ 0.00000 0.96868 13 4 C 1S 0.00000 0.00000 1.13895 14 1PX 0.00000 0.00000 0.00000 0.90459 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98513 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97430 17 5 H 1S 0.00000 0.82504 18 6 H 1S 0.00000 0.00000 0.82359 19 7 C 1S 0.00000 0.00000 0.00000 1.10625 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01118 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00959 22 1PZ 0.00000 1.07188 23 8 H 1S 0.00000 0.00000 0.85856 24 9 C 1S 0.00000 0.00000 0.00000 1.10543 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00987 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.00465 27 1PZ 0.00000 1.06668 28 10 H 1S 0.00000 0.00000 0.85956 29 11 H 1S 0.00000 0.00000 0.00000 0.87197 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87262 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08600 32 1PX 0.00000 1.14086 33 1PY 0.00000 0.00000 0.99887 34 1PZ 0.00000 0.00000 0.00000 1.02778 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.86362 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86172 37 16 C 1S 0.00000 1.08673 38 1PX 0.00000 0.00000 1.14273 39 1PY 0.00000 0.00000 0.00000 0.99685 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.02981 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86334 42 18 H 1S 0.00000 0.86175 43 19 O 1S 0.00000 0.00000 1.84235 44 1PX 0.00000 0.00000 0.00000 1.47647 45 1PY 0.00000 0.00000 0.00000 0.00000 1.42081 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.66000 47 20 O 1S 0.00000 1.84289 48 1PX 0.00000 0.00000 1.47691 49 1PY 0.00000 0.00000 0.00000 1.40816 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.67816 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.11119 52 1PX 0.00000 1.01306 53 1PY 0.00000 0.00000 0.69685 54 1PZ 0.00000 0.00000 0.00000 0.98193 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.88602 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87038 Gross orbital populations: 1 1 1 C 1S 1.13959 2 1PX 0.90305 3 1PY 0.98855 4 1PZ 0.96971 5 2 C 1S 1.13050 6 1PX 0.94212 7 1PY 1.04336 8 1PZ 0.96452 9 3 C 1S 1.13018 10 1PX 0.95045 11 1PY 1.04423 12 1PZ 0.96868 13 4 C 1S 1.13895 14 1PX 0.90459 15 1PY 0.98513 16 1PZ 0.97430 17 5 H 1S 0.82504 18 6 H 1S 0.82359 19 7 C 1S 1.10625 20 1PX 1.01118 21 1PY 1.00959 22 1PZ 1.07188 23 8 H 1S 0.85856 24 9 C 1S 1.10543 25 1PX 1.00987 26 1PY 1.00465 27 1PZ 1.06668 28 10 H 1S 0.85956 29 11 H 1S 0.87197 30 12 H 1S 0.87262 31 13 C 1S 1.08600 32 1PX 1.14086 33 1PY 0.99887 34 1PZ 1.02778 35 14 H 1S 0.86362 36 15 H 1S 0.86172 37 16 C 1S 1.08673 38 1PX 1.14273 39 1PY 0.99685 40 1PZ 1.02981 41 17 H 1S 0.86334 42 18 H 1S 0.86175 43 19 O 1S 1.84235 44 1PX 1.47647 45 1PY 1.42081 46 1PZ 1.66000 47 20 O 1S 1.84289 48 1PX 1.47691 49 1PY 1.40816 50 1PZ 1.67816 51 21 C 1S 1.11119 52 1PX 1.01306 53 1PY 0.69685 54 1PZ 0.98193 55 22 H 1S 0.88602 56 23 H 1S 0.87038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.000897 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.093535 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.002966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825038 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823589 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.198898 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858560 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.186623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871970 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872618 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.253506 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863617 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861722 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256119 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863344 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861750 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.399633 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.406116 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.803034 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.886024 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870385 Mulliken charges: 1 1 C -0.000897 2 C -0.080496 3 C -0.093535 4 C -0.002966 5 H 0.174962 6 H 0.176411 7 C -0.198898 8 H 0.141440 9 C -0.186623 10 H 0.140440 11 H 0.128030 12 H 0.127382 13 C -0.253506 14 H 0.136383 15 H 0.138278 16 C -0.256119 17 H 0.136656 18 H 0.138250 19 O -0.399633 20 O -0.406116 21 C 0.196966 22 H 0.113976 23 H 0.129615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174064 2 C 0.046886 3 C 0.034494 4 C 0.173445 7 C -0.057458 9 C -0.046183 13 C 0.021156 16 C 0.018787 19 O -0.399633 20 O -0.406116 21 C 0.440557 APT charges: 1 1 C -0.000897 2 C -0.080496 3 C -0.093535 4 C -0.002966 5 H 0.174962 6 H 0.176411 7 C -0.198898 8 H 0.141440 9 C -0.186623 10 H 0.140440 11 H 0.128030 12 H 0.127382 13 C -0.253506 14 H 0.136383 15 H 0.138278 16 C -0.256119 17 H 0.136656 18 H 0.138250 19 O -0.399633 20 O -0.406116 21 C 0.196966 22 H 0.113976 23 H 0.129615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174064 2 C 0.046886 3 C 0.034494 4 C 0.173445 7 C -0.057458 9 C -0.046183 13 C 0.021156 16 C 0.018787 19 O -0.399633 20 O -0.406116 21 C 0.440557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1114 Y= -0.0301 Z= 0.1921 Tot= 0.2241 N-N= 3.792925234583D+02 E-N=-6.822625792382D+02 KE=-3.749910589550D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190857 -1.027955 2 O -1.077588 -0.914565 3 O -1.076474 -1.079008 4 O -0.974675 -0.948724 5 O -0.952264 -0.987395 6 O -0.935928 -0.979507 7 O -0.874427 -0.806262 8 O -0.807468 -0.720319 9 O -0.784454 -0.818538 10 O -0.762776 -0.791902 11 O -0.661875 -0.605817 12 O -0.646246 -0.608651 13 O -0.625852 -0.622900 14 O -0.600662 -0.648297 15 O -0.573428 -0.501918 16 O -0.571638 -0.543949 17 O -0.558263 -0.554683 18 O -0.520867 -0.498524 19 O -0.500842 -0.458366 20 O -0.500440 -0.460009 21 O -0.497298 -0.444222 22 O -0.491673 -0.505643 23 O -0.470450 -0.385907 24 O -0.455652 -0.454640 25 O -0.441091 -0.418782 26 O -0.424803 -0.448564 27 O -0.422668 -0.443790 28 O -0.395989 -0.396072 29 O -0.307258 -0.360726 30 O -0.299109 -0.313918 31 V 0.002280 -0.292281 32 V 0.011158 -0.300991 33 V 0.061347 -0.183521 34 V 0.083001 -0.146392 35 V 0.083101 -0.258721 36 V 0.115926 -0.124973 37 V 0.147516 -0.220789 38 V 0.151910 -0.228532 39 V 0.162163 -0.164517 40 V 0.166424 -0.124972 41 V 0.177142 -0.220638 42 V 0.180633 -0.257079 43 V 0.183659 -0.255008 44 V 0.185046 -0.186338 45 V 0.191584 -0.221498 46 V 0.202928 -0.263700 47 V 0.204971 -0.267060 48 V 0.207272 -0.249120 49 V 0.214199 -0.266428 50 V 0.218025 -0.265183 51 V 0.225190 -0.249878 52 V 0.231568 -0.258641 53 V 0.234206 -0.244144 54 V 0.237945 -0.228499 55 V 0.239666 -0.248002 56 V 0.240866 -0.252731 Total kinetic energy from orbitals=-3.749910589550D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.637 -1.272 85.802 11.812 0.575 46.279 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 -0.009768270 -0.016931575 -0.016087045 2 6 -0.016812182 -0.006076890 0.000855075 3 6 -0.016359561 0.006981627 0.000646888 4 6 -0.010060489 0.017849983 -0.015792095 5 1 -0.005491047 0.006157957 0.009027297 6 1 -0.005695255 -0.006312237 0.009451220 7 6 0.021699286 0.021457564 0.003796393 8 1 -0.000295369 -0.000077329 0.001847475 9 6 0.019913348 -0.023142020 0.003725432 10 1 -0.000359264 0.000043367 0.001527969 11 1 0.005676716 0.001899601 -0.001144642 12 1 0.005724954 -0.001537616 -0.001433595 13 6 0.001347068 0.008971556 -0.013487563 14 1 -0.003708273 -0.001299808 0.002807072 15 1 0.005480084 0.000279317 0.001801104 16 6 0.001739570 -0.008510789 -0.013754312 17 1 -0.003816477 0.001238171 0.003111410 18 1 0.005332770 -0.000465131 0.001929475 19 8 -0.006507469 -0.024072237 -0.000650550 20 8 -0.006365595 0.024284399 0.000705317 21 6 0.020819794 -0.000954582 0.024575609 22 1 -0.004685157 -0.000011522 0.002135551 23 1 0.002190819 0.000228193 -0.005593486 ------------------------------------------------------------------- Cartesian Forces: Max 0.024575609 RMS 0.010234952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020884875 RMS 0.004339374 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 --- -0.10018 -0.00035 0.00105 0.00136 0.00190 Eigenvalues --- 0.00514 0.01042 0.01100 0.01121 0.01499 Eigenvalues --- 0.01511 0.01724 0.01787 0.02166 0.02233 Eigenvalues --- 0.02330 0.02439 0.02462 0.02610 0.03008 Eigenvalues --- 0.03101 0.03387 0.03709 0.03904 0.04029 Eigenvalues --- 0.04252 0.04356 0.04490 0.04802 0.05060 Eigenvalues --- 0.05319 0.05560 0.06159 0.07405 0.09090 Eigenvalues --- 0.10177 0.10262 0.10796 0.13020 0.14729 Eigenvalues --- 0.19297 0.19768 0.23075 0.23347 0.23670 Eigenvalues --- 0.24291 0.25793 0.26176 0.26285 0.26374 Eigenvalues --- 0.26558 0.26733 0.27452 0.27936 0.29127 Eigenvalues --- 0.31293 0.32250 0.32544 0.34374 0.41873 Eigenvalues --- 0.44626 0.49489 0.57743 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.61396 0.58237 -0.15405 0.14550 -0.14516 R9 D15 D17 D21 D63 1 -0.13785 0.11698 -0.11414 -0.11105 0.10436 RFO step: Lambda0=1.982967222D-05 Lambda=-2.09200676D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03284639 RMS(Int)= 0.00181574 Iteration 2 RMS(Cart)= 0.00232523 RMS(Int)= 0.00049561 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00049561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.01130 0.00000 0.10918 0.10864 4.26604 R2 2.67785 -0.00046 0.00000 -0.01427 -0.01458 2.66328 R3 2.04226 -0.00270 0.00000 -0.00964 -0.00964 2.03262 R4 2.63827 0.01169 0.00000 0.00132 0.00153 2.63979 R5 2.66052 -0.02072 0.00000 -0.02386 -0.02334 2.63718 R6 2.05831 -0.00092 0.00000 -0.00221 -0.00221 2.05610 R7 2.87049 -0.00591 0.00000 -0.01277 -0.01260 2.85789 R8 4.29666 -0.01141 0.00000 -0.22114 -0.22111 4.07555 R9 2.65439 -0.02088 0.00000 -0.00879 -0.00878 2.64561 R10 2.05771 -0.00140 0.00000 0.00233 0.00233 2.06005 R11 2.86653 -0.00613 0.00000 -0.00318 -0.00342 2.86311 R12 2.04046 -0.00324 0.00000 -0.00131 -0.00131 2.03915 R13 2.62876 0.01180 0.00000 0.02256 0.02234 2.65109 R14 2.05618 -0.00114 0.00000 -0.00056 -0.00056 2.05562 R15 2.62786 0.01403 0.00000 0.01463 0.01520 2.64305 R16 2.05667 -0.00090 0.00000 -0.00287 -0.00287 2.05380 R17 2.07668 0.00478 0.00000 0.00776 0.00776 2.08444 R18 2.07096 0.00522 0.00000 0.00690 0.00693 2.07789 R19 2.94420 -0.00524 0.00000 -0.01179 -0.01201 2.93219 R20 4.37312 -0.00187 0.00000 -0.06872 -0.06866 4.30446 R21 2.07577 0.00505 0.00000 0.00855 0.00855 2.08433 R22 2.07049 0.00514 0.00000 0.00850 0.00853 2.07901 R23 4.35412 -0.00196 0.00000 0.01180 0.01209 4.36621 R24 2.68924 0.01822 0.00000 0.01661 0.01653 2.70577 R25 2.68540 0.01834 0.00000 0.02389 0.02361 2.70901 R26 2.07682 0.00039 0.00000 -0.00093 -0.00081 2.07601 R27 2.07247 0.00280 0.00000 0.00076 0.00076 2.07323 A1 1.87767 0.00001 0.00000 -0.01647 -0.01663 1.86104 A2 1.63956 -0.00395 0.00000 -0.06641 -0.06481 1.57475 A3 1.89573 -0.00443 0.00000 -0.01841 -0.01803 1.87769 A4 2.16342 0.00511 0.00000 0.05738 0.05557 2.21899 A5 1.88486 0.00352 0.00000 0.01457 0.01370 1.89856 A6 1.97115 -0.00277 0.00000 0.00477 0.00142 1.97256 A7 1.75797 -0.00535 0.00000 -0.05900 -0.05818 1.69979 A8 1.75316 -0.00132 0.00000 0.00801 0.00819 1.76135 A9 1.69523 0.00275 0.00000 -0.02728 -0.02737 1.66786 A10 2.06845 0.00121 0.00000 0.01833 0.01740 2.08586 A11 2.06870 0.00092 0.00000 0.02193 0.02004 2.08873 A12 2.00753 0.00011 0.00000 0.00314 0.00239 2.00992 A13 1.73297 -0.00522 0.00000 -0.00130 -0.00150 1.73147 A14 1.76428 -0.00114 0.00000 -0.03126 -0.03135 1.73293 A15 1.66526 0.00253 0.00000 0.04361 0.04409 1.70935 A16 2.07310 0.00104 0.00000 0.00520 0.00537 2.07847 A17 2.08073 0.00100 0.00000 -0.00265 -0.00339 2.07734 A18 2.01407 -0.00003 0.00000 -0.00797 -0.00756 2.00652 A19 1.85128 0.00038 0.00000 0.02824 0.02772 1.87900 A20 2.17930 0.00509 0.00000 0.02014 0.01970 2.19900 A21 1.89304 0.00310 0.00000 -0.00196 -0.00128 1.89176 A22 1.61786 -0.00412 0.00000 -0.00089 -0.00134 1.61652 A23 1.89954 -0.00426 0.00000 -0.02315 -0.02358 1.87596 A24 1.98077 -0.00286 0.00000 -0.02318 -0.02315 1.95763 A25 2.10228 -0.00048 0.00000 0.00505 0.00481 2.10709 A26 2.05683 0.00023 0.00000 0.00237 0.00284 2.05967 A27 2.10136 0.00065 0.00000 -0.00484 -0.00515 2.09621 A28 2.06329 -0.00020 0.00000 -0.00339 -0.00340 2.05989 A29 2.09942 -0.00013 0.00000 0.00555 0.00554 2.10496 A30 2.10015 0.00066 0.00000 -0.00083 -0.00082 2.09933 A31 1.88737 -0.00112 0.00000 -0.00277 -0.00286 1.88451 A32 1.90895 0.00106 0.00000 0.00277 0.00300 1.91195 A33 1.96022 0.00098 0.00000 0.00252 0.00246 1.96268 A34 1.84569 -0.00004 0.00000 -0.00014 -0.00006 1.84563 A35 1.90798 0.00011 0.00000 0.00076 0.00074 1.90871 A36 1.94913 -0.00107 0.00000 -0.00332 -0.00345 1.94568 A37 2.12158 0.00156 0.00000 0.00639 0.00573 2.12731 A38 1.96137 0.00066 0.00000 0.00372 0.00389 1.96525 A39 1.88267 -0.00084 0.00000 0.00046 0.00050 1.88317 A40 1.91033 0.00104 0.00000 -0.00067 -0.00060 1.90973 A41 1.90862 0.00004 0.00000 0.00030 0.00018 1.90880 A42 1.94844 -0.00082 0.00000 -0.00304 -0.00331 1.94513 A43 1.84781 -0.00014 0.00000 -0.00093 -0.00082 1.84699 A44 2.12071 0.00150 0.00000 -0.00544 -0.00598 2.11473 A45 1.86928 -0.00096 0.00000 0.00084 0.00040 1.86968 A46 1.87044 -0.00118 0.00000 -0.00067 -0.00040 1.87004 A47 1.87067 -0.00374 0.00000 -0.00497 -0.00514 1.86553 A48 1.91942 -0.00084 0.00000 -0.00248 -0.00234 1.91709 A49 1.91337 0.00064 0.00000 -0.00429 -0.00452 1.90886 A50 1.92295 -0.00067 0.00000 -0.00725 -0.00740 1.91554 A51 1.91516 0.00048 0.00000 -0.00760 -0.00751 1.90765 A52 1.92162 0.00394 0.00000 0.02561 0.02571 1.94734 A53 1.07624 -0.00082 0.00000 0.00260 0.00252 1.07875 A54 1.88444 -0.00134 0.00000 -0.00497 -0.00521 1.87923 A55 1.88597 -0.00132 0.00000 -0.00683 -0.00677 1.87920 D1 -0.99118 -0.00233 0.00000 -0.00229 -0.00315 -0.99434 D2 -3.11937 -0.00139 0.00000 -0.00485 -0.00542 -3.12479 D3 1.11893 -0.00194 0.00000 -0.00261 -0.00236 1.11657 D4 1.23456 0.00151 0.00000 0.02533 0.02511 1.25967 D5 -0.89362 0.00245 0.00000 0.02276 0.02284 -0.87078 D6 -2.93851 0.00190 0.00000 0.02501 0.02590 -2.91261 D7 -3.02730 -0.00416 0.00000 -0.00098 -0.00135 -3.02866 D8 1.12770 -0.00322 0.00000 -0.00354 -0.00362 1.12408 D9 -0.91719 -0.00377 0.00000 -0.00130 -0.00056 -0.91775 D10 0.00294 0.00007 0.00000 -0.00443 -0.00494 -0.00200 D11 1.83714 -0.00255 0.00000 0.02676 0.02644 1.86358 D12 -2.03507 0.00331 0.00000 0.00879 0.00878 -2.02630 D13 -1.87283 0.00251 0.00000 0.06545 0.06654 -1.80629 D14 -0.03863 -0.00012 0.00000 0.09664 0.09792 0.05929 D15 2.37235 0.00574 0.00000 0.07868 0.08025 2.45260 D16 2.04615 -0.00328 0.00000 -0.02712 -0.02779 2.01836 D17 -2.40283 -0.00591 0.00000 0.00407 0.00359 -2.39924 D18 0.00814 -0.00005 0.00000 -0.01389 -0.01407 -0.00593 D19 1.87131 0.00090 0.00000 0.00551 0.00511 1.87643 D20 -0.16018 0.00135 0.00000 0.02688 0.02702 -0.13316 D21 -2.61794 -0.00721 0.00000 -0.07963 -0.07842 -2.69636 D22 -1.77618 0.00141 0.00000 -0.03357 -0.03387 -1.81005 D23 1.13898 0.00350 0.00000 -0.02155 -0.02190 1.11708 D24 0.11291 -0.00310 0.00000 -0.05446 -0.05493 0.05798 D25 3.02807 -0.00102 0.00000 -0.04244 -0.04296 2.98511 D26 2.68691 0.00111 0.00000 0.02741 0.02794 2.71485 D27 -0.68112 0.00319 0.00000 0.03943 0.03991 -0.64121 D28 -1.20175 0.00167 0.00000 0.01943 0.01931 -1.18244 D29 2.97624 0.00177 0.00000 0.01645 0.01634 2.99257 D30 0.97352 0.00186 0.00000 0.01765 0.01735 0.99087 D31 0.65434 -0.00269 0.00000 -0.05997 -0.06030 0.59404 D32 -1.45086 -0.00259 0.00000 -0.06295 -0.06327 -1.51413 D33 2.82961 -0.00251 0.00000 -0.06175 -0.06226 2.76735 D34 -3.03566 0.00172 0.00000 0.02367 0.02356 -3.01210 D35 1.14232 0.00182 0.00000 0.02069 0.02059 1.16291 D36 -0.86039 0.00190 0.00000 0.02189 0.02160 -0.83879 D37 0.98123 0.00255 0.00000 0.02174 0.02138 1.00262 D38 -1.24451 -0.00140 0.00000 -0.00754 -0.00777 -1.25227 D39 3.01488 0.00427 0.00000 0.02288 0.02240 3.03727 D40 3.10967 0.00157 0.00000 0.01701 0.01710 3.12677 D41 0.88393 -0.00238 0.00000 -0.01227 -0.01205 0.87188 D42 -1.13987 0.00329 0.00000 0.01816 0.01811 -1.12176 D43 -1.12745 0.00198 0.00000 0.01398 0.01377 -1.11367 D44 2.93000 -0.00197 0.00000 -0.01530 -0.01538 2.91462 D45 0.90619 0.00371 0.00000 0.01512 0.01479 0.92098 D46 -1.12037 -0.00312 0.00000 -0.04800 -0.04821 -1.16858 D47 1.80672 -0.00131 0.00000 -0.04121 -0.04139 1.76533 D48 -3.00864 0.00117 0.00000 -0.01168 -0.01172 -3.02036 D49 -0.08155 0.00298 0.00000 -0.00490 -0.00490 -0.08645 D50 0.65281 -0.00301 0.00000 0.00193 0.00200 0.65481 D51 -2.70328 -0.00120 0.00000 0.00871 0.00882 -2.69446 D52 -2.97318 -0.00176 0.00000 -0.00240 -0.00245 -2.97563 D53 -0.97116 -0.00186 0.00000 -0.00261 -0.00249 -0.97365 D54 1.20316 -0.00176 0.00000 -0.00306 -0.00298 1.20018 D55 1.49806 0.00260 0.00000 -0.02638 -0.02649 1.47157 D56 -2.78310 0.00250 0.00000 -0.02660 -0.02654 -2.80964 D57 -0.60878 0.00260 0.00000 -0.02705 -0.02702 -0.63580 D58 -1.14062 -0.00174 0.00000 -0.01696 -0.01700 -1.15762 D59 0.86140 -0.00184 0.00000 -0.01717 -0.01704 0.84436 D60 3.03573 -0.00174 0.00000 -0.01762 -0.01753 3.01820 D61 0.14692 -0.00123 0.00000 -0.00418 -0.00416 0.14276 D62 -1.85980 -0.00109 0.00000 -0.02428 -0.02371 -1.88351 D63 2.64873 0.00720 0.00000 -0.00117 -0.00090 2.64783 D64 0.01126 -0.00011 0.00000 -0.01210 -0.01208 -0.00082 D65 -2.91573 -0.00182 0.00000 -0.01970 -0.01969 -2.93542 D66 2.92655 0.00182 0.00000 0.00124 0.00115 2.92770 D67 -0.00045 0.00011 0.00000 -0.00636 -0.00646 -0.00690 D68 1.73239 0.00149 0.00000 -0.05338 -0.05366 1.67873 D69 -2.52211 0.00067 0.00000 -0.05534 -0.05556 -2.57768 D70 -0.44839 0.00021 0.00000 -0.05631 -0.05657 -0.50496 D71 -0.02593 -0.00005 0.00000 0.05390 0.05358 0.02765 D72 2.06425 -0.00065 0.00000 0.05706 0.05683 2.12107 D73 -2.18005 -0.00128 0.00000 0.05429 0.05397 -2.12608 D74 -2.12085 0.00066 0.00000 0.05525 0.05510 -2.06575 D75 -0.03067 0.00006 0.00000 0.05840 0.05834 0.02767 D76 2.00822 -0.00058 0.00000 0.05564 0.05549 2.06371 D77 2.12603 0.00127 0.00000 0.05692 0.05675 2.18279 D78 -2.06697 0.00066 0.00000 0.06007 0.06000 -2.00698 D79 -0.02808 0.00003 0.00000 0.05731 0.05714 0.02906 D80 0.50388 -0.00011 0.00000 0.02936 0.02920 0.53308 D81 -1.26351 0.00096 0.00000 0.03428 0.03394 -1.22956 D82 -1.68778 -0.00119 0.00000 -0.04985 -0.04999 -1.73777 D83 0.49499 -0.00016 0.00000 -0.04770 -0.04777 0.44722 D84 2.57041 -0.00064 0.00000 -0.04956 -0.04985 2.52056 D85 -0.52439 0.00016 0.00000 0.01703 0.01719 -0.50720 D86 1.24049 -0.00094 0.00000 0.01517 0.01500 1.25549 D87 -0.24470 0.00297 0.00000 0.02239 0.02228 -0.22242 D88 1.84568 -0.00054 0.00000 0.00931 0.00908 1.85476 D89 -2.32236 0.00422 0.00000 0.03674 0.03661 -2.28575 D90 0.24987 -0.00307 0.00000 -0.03121 -0.03098 0.21890 D91 -1.83825 0.00056 0.00000 -0.02116 -0.02103 -1.85928 D92 2.32638 -0.00422 0.00000 -0.04343 -0.04336 2.28302 D93 -0.46461 0.00208 0.00000 0.01236 0.01223 -0.45238 D94 -1.60297 0.00351 0.00000 0.01203 0.01201 -1.59096 D95 1.59369 -0.00343 0.00000 0.00037 0.00013 1.59382 D96 0.45533 -0.00199 0.00000 0.00003 -0.00010 0.45523 D97 -2.57480 -0.00071 0.00000 0.00284 0.00264 -2.57216 D98 2.57003 0.00073 0.00000 0.00250 0.00241 2.57244 Item Value Threshold Converged? Maximum Force 0.020885 0.000450 NO RMS Force 0.004339 0.000300 NO Maximum Displacement 0.184840 0.001800 NO RMS Displacement 0.034543 0.001200 NO Predicted change in Energy=-7.382299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721629 0.709392 -0.942324 2 6 0 -1.156817 1.378141 0.116205 3 6 0 -1.120911 -1.331609 0.017366 4 6 0 0.690108 -0.699360 -0.968421 5 1 0 0.506496 1.378955 -1.756173 6 1 0 0.492326 -1.313344 -1.833466 7 6 0 -2.072188 0.742494 -0.723775 8 1 0 -2.636147 1.309151 -1.461427 9 6 0 -2.055482 -0.655088 -0.775658 10 1 0 -2.610083 -1.181510 -1.547985 11 1 0 -1.014100 -2.410808 -0.093568 12 1 0 -1.046565 2.459516 0.068170 13 6 0 -0.804825 -0.796416 1.399094 14 1 0 -1.566211 -1.184146 2.096699 15 1 0 0.153863 -1.210364 1.743517 16 6 0 -0.804445 0.754459 1.448120 17 1 0 -1.545667 1.097136 2.189555 18 1 0 0.165149 1.145884 1.790228 19 8 0 1.770648 -1.180289 -0.213927 20 8 0 1.810483 1.120614 -0.169879 21 6 0 2.362535 -0.052921 0.440946 22 1 0 2.110839 -0.068317 1.510190 23 1 0 3.447924 -0.068157 0.281745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257492 0.000000 3 C 2.912326 2.711790 0.000000 4 C 1.409346 2.983882 2.156688 0.000000 5 H 1.075615 2.504478 3.625059 2.230170 0.000000 6 H 2.222200 3.710119 2.455290 1.079072 2.693445 7 C 2.802547 1.395535 2.399192 3.125551 2.849656 8 H 3.450193 2.163815 3.384728 3.916776 3.157206 9 C 3.098697 2.395211 1.399997 2.752704 3.415035 10 H 3.878484 3.381320 2.165753 3.385206 4.038859 11 H 3.669985 3.797434 1.090131 2.568803 4.408942 12 H 2.685246 1.088042 3.792195 3.750873 2.628277 13 C 3.174864 2.549196 1.515095 2.801673 4.050618 14 H 4.249159 3.264242 2.131586 3.836789 5.070524 15 H 3.349860 3.326618 2.149266 2.811279 4.367694 16 C 2.836399 1.512330 2.549292 3.191700 3.517962 17 H 3.885826 2.128133 3.285974 4.266016 4.456407 18 H 2.822594 2.145668 3.306805 3.360156 3.570406 19 O 2.280767 3.901872 2.904739 1.402898 3.244431 20 O 1.396918 2.992162 3.826426 2.281494 2.069651 21 C 2.277528 3.813035 3.734817 2.280617 3.212862 22 H 2.923964 3.835755 3.777385 2.925783 3.916331 23 H 3.087979 4.829371 4.747680 3.093038 3.859954 6 7 8 9 10 6 H 0.000000 7 C 3.469094 0.000000 8 H 4.099174 1.087786 0.000000 9 C 2.836121 1.398644 2.160019 0.000000 10 H 3.118304 2.161121 2.492301 1.086827 0.000000 11 H 2.549704 3.385266 4.282542 2.152272 2.484686 12 H 4.496541 2.151103 2.487926 3.380934 4.279441 13 C 3.521258 2.912219 3.996213 2.512700 3.477431 14 H 4.438520 3.452973 4.474544 2.961371 3.791226 15 H 3.594435 3.854411 4.940017 3.396436 4.298164 16 C 4.089772 2.514844 3.482567 2.914979 3.998118 17 H 5.113563 2.981692 3.816250 3.481765 4.504932 18 H 4.391583 3.389486 4.295017 3.841676 4.925682 19 O 2.067539 4.327173 5.212812 3.902646 4.579358 20 O 3.229429 3.940166 4.634238 4.297182 5.171108 21 C 3.203014 4.653604 5.519156 4.621862 5.473252 22 H 3.917871 4.811001 5.767304 4.788281 5.733998 23 H 3.841897 5.669203 6.477001 5.634720 6.425490 11 12 13 14 15 11 H 0.000000 12 H 4.873117 0.000000 13 C 2.208641 3.525746 0.000000 14 H 2.570368 4.202527 1.103039 0.000000 15 H 2.485977 4.209018 1.099574 1.756154 0.000000 16 C 3.526992 2.206831 1.551650 2.181543 2.205934 17 H 4.219109 2.570108 2.181562 2.283263 2.900328 18 H 4.193968 2.481807 2.205984 2.919001 2.356738 19 O 3.046882 4.611339 3.063047 4.058772 2.538993 20 O 4.522725 3.164182 3.602294 4.674543 3.440775 21 C 4.152951 4.251267 3.391608 4.410922 2.813290 22 H 4.221913 4.294015 3.007253 3.887128 2.277821 23 H 5.053566 5.160928 4.456984 5.448030 3.780510 16 17 18 19 20 16 C 0.000000 17 H 1.102979 0.000000 18 H 1.100166 1.757478 0.000000 19 O 3.624466 4.686292 3.464873 0.000000 20 O 3.096747 4.102587 2.559254 2.301669 0.000000 21 C 3.419946 4.433318 2.843625 1.431833 1.433546 22 H 3.029802 3.897416 2.310501 2.079613 2.080001 23 H 4.485507 5.471160 3.811303 2.072627 2.073247 21 22 23 21 C 0.000000 22 H 1.098577 0.000000 23 H 1.097108 1.815729 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700229 0.662429 -0.996194 2 6 0 -1.190404 1.353353 0.025765 3 6 0 -1.078937 -1.354467 0.121098 4 6 0 0.708150 -0.744888 -0.921033 5 1 0 0.461893 1.265594 -1.854294 6 1 0 0.522933 -1.424662 -1.738346 7 6 0 -2.092170 0.633959 -0.759607 8 1 0 -2.675878 1.130361 -1.531714 9 6 0 -2.036496 -0.762742 -0.711328 10 1 0 -2.580336 -1.358409 -1.439759 11 1 0 -0.942465 -2.435484 0.086987 12 1 0 -1.110839 2.431115 -0.100465 13 6 0 -0.770406 -0.712863 1.458508 14 1 0 -1.516746 -1.070357 2.187802 15 1 0 0.201414 -1.074356 1.824501 16 6 0 -0.813322 0.836944 1.396266 17 1 0 -1.559783 1.211395 2.116783 18 1 0 0.146763 1.278569 1.702154 19 8 0 1.805913 -1.140337 -0.142150 20 8 0 1.781339 1.158005 -0.263401 21 6 0 2.369494 0.047084 0.425788 22 1 0 2.124222 0.101598 1.495246 23 1 0 3.453990 0.050438 0.259942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9049870 1.0418984 0.9771861 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.4372777111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999245 0.036902 -0.002735 -0.011869 Ang= 4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = 0.138827160924E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0000 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 -0.005301102 -0.010094499 -0.011753310 2 6 -0.010914814 -0.003566143 0.001165954 3 6 -0.010341530 0.002676928 0.001100714 4 6 -0.006053684 0.010694841 -0.010990786 5 1 -0.004154033 0.004644199 0.006849672 6 1 -0.004006112 -0.004568037 0.006262524 7 6 0.013671226 0.012308542 0.001292635 8 1 -0.000429277 -0.000145422 0.001282307 9 6 0.012383582 -0.012654013 0.001143814 10 1 -0.000460159 0.000104915 0.001086858 11 1 0.003976345 0.001090532 -0.000670634 12 1 0.004314056 -0.000935336 -0.001164720 13 6 0.001362586 0.005968060 -0.008431984 14 1 -0.002401934 -0.000891870 0.001700813 15 1 0.003736666 0.000423873 0.001441913 16 6 0.001601911 -0.005218632 -0.008852687 17 1 -0.002295395 0.000756669 0.002119549 18 1 0.003700774 -0.000616857 0.001344402 19 8 -0.005054873 -0.015234408 0.000762532 20 8 -0.004910352 0.015784005 0.001557719 21 6 0.014040177 -0.000702959 0.015796278 22 1 -0.003550808 0.000080407 0.001344018 23 1 0.001086750 0.000095204 -0.004387580 ------------------------------------------------------------------- Cartesian Forces: Max 0.015796278 RMS 0.006517892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011827166 RMS 0.002757506 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 --- -0.10010 -0.00028 0.00105 0.00136 0.00194 Eigenvalues --- 0.00513 0.01042 0.01099 0.01125 0.01494 Eigenvalues --- 0.01522 0.01722 0.01790 0.02179 0.02232 Eigenvalues --- 0.02341 0.02440 0.02460 0.02608 0.03007 Eigenvalues --- 0.03106 0.03386 0.03709 0.03900 0.04044 Eigenvalues --- 0.04269 0.04349 0.04509 0.04800 0.05058 Eigenvalues --- 0.05318 0.05559 0.06158 0.07396 0.09083 Eigenvalues --- 0.10178 0.10262 0.10791 0.13012 0.14733 Eigenvalues --- 0.19296 0.19767 0.23070 0.23345 0.23667 Eigenvalues --- 0.24290 0.25792 0.26177 0.26284 0.26373 Eigenvalues --- 0.26558 0.26733 0.27452 0.27936 0.29142 Eigenvalues --- 0.31289 0.32242 0.32566 0.34394 0.41913 Eigenvalues --- 0.44622 0.49475 0.57755 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.60700 0.59139 -0.15452 0.14663 -0.14444 R9 D15 D17 D21 D63 1 -0.13669 0.11746 -0.11610 -0.10640 0.10411 RFO step: Lambda0=1.084032934D-07 Lambda=-1.12533731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.03447932 RMS(Int)= 0.00125466 Iteration 2 RMS(Cart)= 0.00128460 RMS(Int)= 0.00061296 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00061296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26604 -0.00808 0.00000 -0.20628 -0.20632 4.05972 R2 2.66328 0.00085 0.00000 -0.01055 -0.01097 2.65231 R3 2.03262 -0.00146 0.00000 0.00142 0.00142 2.03404 R4 2.63979 0.00746 0.00000 0.02027 0.02004 2.65984 R5 2.63718 -0.01171 0.00000 -0.00398 -0.00386 2.63332 R6 2.05610 -0.00044 0.00000 0.00338 0.00338 2.05948 R7 2.85789 -0.00342 0.00000 -0.00039 -0.00070 2.85719 R8 4.07555 -0.00748 0.00000 0.12784 0.12713 4.20268 R9 2.64561 -0.01166 0.00000 -0.02001 -0.01939 2.62623 R10 2.06005 -0.00062 0.00000 -0.00257 -0.00257 2.05748 R11 2.86311 -0.00347 0.00000 -0.01109 -0.01082 2.85230 R12 2.03915 -0.00169 0.00000 -0.00939 -0.00939 2.02976 R13 2.65109 0.00749 0.00000 -0.00242 -0.00224 2.64885 R14 2.05562 -0.00072 0.00000 -0.00293 -0.00293 2.05269 R15 2.64305 0.00819 0.00000 0.00930 0.01009 2.65315 R16 2.05380 -0.00059 0.00000 0.00024 0.00024 2.05405 R17 2.08444 0.00305 0.00000 0.00603 0.00603 2.09047 R18 2.07789 0.00340 0.00000 0.00736 0.00742 2.08531 R19 2.93219 -0.00329 0.00000 -0.00934 -0.00966 2.92253 R20 4.30446 -0.00149 0.00000 0.01310 0.01355 4.31801 R21 2.08433 0.00320 0.00000 0.00638 0.00638 2.09071 R22 2.07901 0.00319 0.00000 0.00484 0.00488 2.08390 R23 4.36621 -0.00167 0.00000 -0.06505 -0.06493 4.30129 R24 2.70577 0.01169 0.00000 0.01951 0.01905 2.72482 R25 2.70901 0.01183 0.00000 0.01096 0.01085 2.71986 R26 2.07601 0.00024 0.00000 -0.00122 -0.00107 2.07494 R27 2.07323 0.00171 0.00000 0.00061 0.00061 2.07384 A1 1.86104 0.00007 0.00000 0.02372 0.02299 1.88402 A2 1.57475 -0.00295 0.00000 0.01037 0.01006 1.58481 A3 1.87769 -0.00294 0.00000 -0.02326 -0.02367 1.85402 A4 2.21899 0.00373 0.00000 0.01793 0.01726 2.23625 A5 1.89856 0.00202 0.00000 -0.00357 -0.00284 1.89572 A6 1.97256 -0.00221 0.00000 -0.02425 -0.02407 1.94849 A7 1.69979 -0.00365 0.00000 -0.00195 -0.00203 1.69775 A8 1.76135 -0.00099 0.00000 -0.02760 -0.02775 1.73360 A9 1.66786 0.00177 0.00000 0.04633 0.04681 1.71467 A10 2.08586 0.00083 0.00000 0.00370 0.00395 2.08981 A11 2.08873 0.00065 0.00000 -0.00316 -0.00410 2.08463 A12 2.00992 -0.00008 0.00000 -0.00812 -0.00769 2.00222 A13 1.73147 -0.00368 0.00000 -0.05884 -0.05784 1.67363 A14 1.73293 -0.00071 0.00000 0.01270 0.01274 1.74568 A15 1.70935 0.00166 0.00000 -0.03633 -0.03628 1.67306 A16 2.07847 0.00083 0.00000 0.01582 0.01499 2.09347 A17 2.07734 0.00076 0.00000 0.02496 0.02250 2.09984 A18 2.00652 -0.00012 0.00000 0.00217 0.00144 2.00796 A19 1.87900 0.00015 0.00000 -0.01328 -0.01343 1.86557 A20 2.19900 0.00380 0.00000 0.06021 0.05775 2.25675 A21 1.89176 0.00187 0.00000 0.01317 0.01219 1.90395 A22 1.61652 -0.00296 0.00000 -0.07938 -0.07728 1.53924 A23 1.87596 -0.00287 0.00000 -0.01987 -0.01952 1.85644 A24 1.95763 -0.00191 0.00000 0.00775 0.00365 1.96127 A25 2.10709 -0.00022 0.00000 0.00443 0.00441 2.11150 A26 2.05967 0.00025 0.00000 -0.00266 -0.00265 2.05702 A27 2.09621 0.00026 0.00000 -0.00003 -0.00004 2.09616 A28 2.05989 -0.00028 0.00000 0.00350 0.00398 2.06387 A29 2.10496 0.00013 0.00000 0.00440 0.00412 2.10907 A30 2.09933 0.00038 0.00000 -0.00538 -0.00567 2.09365 A31 1.88451 -0.00075 0.00000 0.00178 0.00180 1.88632 A32 1.91195 0.00070 0.00000 -0.00185 -0.00152 1.91043 A33 1.96268 0.00069 0.00000 0.00371 0.00382 1.96650 A34 1.84563 -0.00001 0.00000 -0.00132 -0.00117 1.84446 A35 1.90871 0.00005 0.00000 0.00105 0.00096 1.90967 A36 1.94568 -0.00074 0.00000 -0.00350 -0.00401 1.94166 A37 2.12731 0.00095 0.00000 -0.00053 -0.00147 2.12584 A38 1.96525 0.00047 0.00000 0.00241 0.00222 1.96748 A39 1.88317 -0.00050 0.00000 -0.00386 -0.00394 1.87923 A40 1.90973 0.00066 0.00000 0.00564 0.00606 1.91579 A41 1.90880 -0.00001 0.00000 0.00027 0.00030 1.90910 A42 1.94513 -0.00055 0.00000 -0.00368 -0.00394 1.94119 A43 1.84699 -0.00012 0.00000 -0.00106 -0.00095 1.84603 A44 2.11473 0.00095 0.00000 0.00568 0.00467 2.11939 A45 1.86968 -0.00053 0.00000 0.00030 0.00054 1.87022 A46 1.87004 -0.00064 0.00000 0.00140 0.00086 1.87091 A47 1.86553 -0.00219 0.00000 -0.00332 -0.00353 1.86200 A48 1.91709 -0.00063 0.00000 -0.00731 -0.00754 1.90955 A49 1.90886 0.00015 0.00000 -0.00807 -0.00793 1.90092 A50 1.91554 -0.00062 0.00000 -0.00249 -0.00227 1.91327 A51 1.90765 0.00014 0.00000 -0.00518 -0.00543 1.90222 A52 1.94734 0.00294 0.00000 0.02508 0.02523 1.97256 A53 1.07875 -0.00047 0.00000 0.00185 0.00179 1.08054 A54 1.87923 -0.00087 0.00000 -0.01748 -0.01737 1.86186 A55 1.87920 -0.00087 0.00000 0.00281 0.00255 1.88175 D1 -0.99434 -0.00164 0.00000 -0.02638 -0.02594 -1.02028 D2 -3.12479 -0.00111 0.00000 -0.02212 -0.02220 3.13620 D3 1.11657 -0.00130 0.00000 -0.02028 -0.02016 1.09640 D4 1.25967 0.00124 0.00000 0.00277 0.00318 1.26285 D5 -0.87078 0.00176 0.00000 0.00702 0.00692 -0.86386 D6 -2.91261 0.00158 0.00000 0.00886 0.00896 -2.90366 D7 -3.02866 -0.00257 0.00000 -0.02273 -0.02221 -3.05087 D8 1.12408 -0.00204 0.00000 -0.01848 -0.01847 1.10561 D9 -0.91775 -0.00223 0.00000 -0.01663 -0.01643 -0.93418 D10 -0.00200 -0.00004 0.00000 0.01165 0.01215 0.01015 D11 1.86358 -0.00182 0.00000 -0.07390 -0.07522 1.78836 D12 -2.02630 0.00228 0.00000 0.03513 0.03586 -1.99043 D13 -1.80629 0.00204 0.00000 -0.03118 -0.03080 -1.83709 D14 0.05929 0.00026 0.00000 -0.11673 -0.11818 -0.05889 D15 2.45260 0.00437 0.00000 -0.00770 -0.00709 2.44551 D16 2.01836 -0.00243 0.00000 -0.00489 -0.00499 2.01337 D17 -2.39924 -0.00421 0.00000 -0.09044 -0.09237 -2.49161 D18 -0.00593 -0.00011 0.00000 0.01860 0.01872 0.01279 D19 1.87643 0.00077 0.00000 0.01681 0.01614 1.89256 D20 -0.13316 0.00120 0.00000 0.00301 0.00303 -0.13014 D21 -2.69636 -0.00485 0.00000 0.00852 0.00808 -2.68827 D22 -1.81005 0.00087 0.00000 0.04247 0.04263 -1.76742 D23 1.11708 0.00245 0.00000 0.05150 0.05176 1.16884 D24 0.05798 -0.00236 0.00000 0.00955 0.00956 0.06754 D25 2.98511 -0.00077 0.00000 0.01858 0.01869 3.00380 D26 2.71485 0.00084 0.00000 -0.01006 -0.01021 2.70464 D27 -0.64121 0.00243 0.00000 -0.00103 -0.00108 -0.64228 D28 -1.18244 0.00107 0.00000 0.00767 0.00756 -1.17488 D29 2.99257 0.00112 0.00000 0.00843 0.00847 3.00104 D30 0.99087 0.00119 0.00000 0.00883 0.00859 0.99946 D31 0.59404 -0.00200 0.00000 0.03260 0.03259 0.62664 D32 -1.51413 -0.00195 0.00000 0.03336 0.03351 -1.48062 D33 2.76735 -0.00188 0.00000 0.03377 0.03363 2.80098 D34 -3.01210 0.00130 0.00000 0.01690 0.01684 -2.99526 D35 1.16291 0.00135 0.00000 0.01767 0.01775 1.18067 D36 -0.83879 0.00142 0.00000 0.01807 0.01787 -0.82092 D37 1.00262 0.00169 0.00000 -0.00490 -0.00379 0.99882 D38 -1.25227 -0.00120 0.00000 -0.03114 -0.03086 -1.28313 D39 3.03727 0.00248 0.00000 -0.00653 -0.00607 3.03120 D40 3.12677 0.00128 0.00000 -0.00172 -0.00108 3.12569 D41 0.87188 -0.00160 0.00000 -0.02795 -0.02814 0.84374 D42 -1.12176 0.00207 0.00000 -0.00334 -0.00336 -1.12512 D43 -1.11367 0.00141 0.00000 -0.00567 -0.00590 -1.11958 D44 2.91462 -0.00148 0.00000 -0.03191 -0.03297 2.88166 D45 0.92098 0.00220 0.00000 -0.00730 -0.00818 0.91280 D46 -1.16858 -0.00206 0.00000 0.02499 0.02533 -1.14326 D47 1.76533 -0.00080 0.00000 0.03792 0.03823 1.80356 D48 -3.02036 0.00082 0.00000 0.04147 0.04192 -2.97844 D49 -0.08645 0.00208 0.00000 0.05441 0.05482 -0.03163 D50 0.65481 -0.00212 0.00000 -0.04649 -0.04709 0.60773 D51 -2.69446 -0.00086 0.00000 -0.03355 -0.03418 -2.72865 D52 -2.97563 -0.00123 0.00000 -0.00580 -0.00568 -2.98132 D53 -0.97365 -0.00128 0.00000 -0.00735 -0.00689 -0.98054 D54 1.20018 -0.00122 0.00000 -0.01062 -0.01051 1.18968 D55 1.47157 0.00188 0.00000 0.07859 0.07900 1.55057 D56 -2.80964 0.00183 0.00000 0.07703 0.07780 -2.73184 D57 -0.63580 0.00189 0.00000 0.07377 0.07418 -0.56163 D58 -1.15762 -0.00122 0.00000 -0.00956 -0.00949 -1.16711 D59 0.84436 -0.00127 0.00000 -0.01111 -0.01069 0.83367 D60 3.01820 -0.00121 0.00000 -0.01438 -0.01431 3.00389 D61 0.14276 -0.00103 0.00000 -0.03314 -0.03320 0.10956 D62 -1.88351 -0.00066 0.00000 -0.01392 -0.01342 -1.89693 D63 2.64783 0.00485 0.00000 0.08366 0.08220 2.73003 D64 -0.00082 -0.00021 0.00000 0.01213 0.01200 0.01118 D65 -2.93542 -0.00144 0.00000 -0.00196 -0.00198 -2.93741 D66 2.92770 0.00130 0.00000 0.02167 0.02162 2.94932 D67 -0.00690 0.00007 0.00000 0.00758 0.00764 0.00074 D68 1.67873 0.00090 0.00000 0.06383 0.06396 1.74269 D69 -2.57768 0.00037 0.00000 0.06430 0.06470 -2.51298 D70 -0.50496 0.00002 0.00000 0.06288 0.06300 -0.44196 D71 0.02765 -0.00008 0.00000 -0.06602 -0.06567 -0.03802 D72 2.12107 -0.00041 0.00000 -0.06914 -0.06901 2.05207 D73 -2.12608 -0.00089 0.00000 -0.07244 -0.07231 -2.19838 D74 -2.06575 0.00039 0.00000 -0.07136 -0.07108 -2.13683 D75 0.02767 0.00006 0.00000 -0.07448 -0.07441 -0.04674 D76 2.06371 -0.00042 0.00000 -0.07778 -0.07771 1.98599 D77 2.18279 0.00080 0.00000 -0.06832 -0.06787 2.11491 D78 -2.00698 0.00047 0.00000 -0.07144 -0.07121 -2.07818 D79 0.02906 -0.00001 0.00000 -0.07475 -0.07451 -0.04545 D80 0.53308 0.00003 0.00000 -0.02461 -0.02494 0.50815 D81 -1.22956 0.00071 0.00000 -0.03674 -0.03666 -1.26622 D82 -1.73777 -0.00077 0.00000 0.06276 0.06317 -1.67461 D83 0.44722 -0.00007 0.00000 0.06737 0.06765 0.51487 D84 2.52056 -0.00045 0.00000 0.06507 0.06532 2.58589 D85 -0.50720 0.00000 0.00000 -0.03278 -0.03253 -0.53973 D86 1.25549 -0.00070 0.00000 -0.05394 -0.05346 1.20203 D87 -0.22242 0.00224 0.00000 0.03587 0.03558 -0.18683 D88 1.85476 -0.00012 0.00000 0.02696 0.02679 1.88155 D89 -2.28575 0.00323 0.00000 0.04818 0.04810 -2.23764 D90 0.21890 -0.00231 0.00000 -0.02445 -0.02432 0.19458 D91 -1.85928 0.00005 0.00000 -0.01243 -0.01209 -1.87137 D92 2.28302 -0.00329 0.00000 -0.03864 -0.03849 2.24453 D93 -0.45238 0.00124 0.00000 0.00785 0.00796 -0.44441 D94 -1.59096 0.00210 0.00000 0.00886 0.00921 -1.58175 D95 1.59382 -0.00216 0.00000 -0.00196 -0.00202 1.59180 D96 0.45523 -0.00130 0.00000 -0.00096 -0.00078 0.45445 D97 -2.57216 -0.00047 0.00000 0.00638 0.00643 -2.56573 D98 2.57244 0.00039 0.00000 0.00739 0.00767 2.58011 Item Value Threshold Converged? Maximum Force 0.011827 0.000450 NO RMS Force 0.002758 0.000300 NO Maximum Displacement 0.177889 0.001800 NO RMS Displacement 0.035063 0.001200 NO Predicted change in Energy=-4.395831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680286 0.725595 -0.937699 2 6 0 -1.094276 1.353124 0.097856 3 6 0 -1.171205 -1.358215 0.041762 4 6 0 0.683810 -0.677341 -0.978692 5 1 0 0.473846 1.413360 -1.739526 6 1 0 0.437389 -1.334853 -1.791501 7 6 0 -2.017652 0.741688 -0.747926 8 1 0 -2.555769 1.315838 -1.496717 9 6 0 -2.049676 -0.661578 -0.779431 10 1 0 -2.613202 -1.174368 -1.554643 11 1 0 -1.063237 -2.436021 -0.068259 12 1 0 -0.952430 2.432759 0.053156 13 6 0 -0.806970 -0.815066 1.402101 14 1 0 -1.545900 -1.194887 2.132486 15 1 0 0.164890 -1.232623 1.716493 16 6 0 -0.792195 0.730879 1.442318 17 1 0 -1.558120 1.086932 2.156888 18 1 0 0.171049 1.111145 1.821288 19 8 0 1.754960 -1.155656 -0.211456 20 8 0 1.766581 1.154908 -0.152345 21 6 0 2.349688 -0.017729 0.444693 22 1 0 2.107136 -0.045883 1.515210 23 1 0 3.429561 -0.018595 0.249175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.148310 0.000000 3 C 2.954595 2.713011 0.000000 4 C 1.403540 2.905742 2.223960 0.000000 5 H 1.076367 2.416321 3.682501 2.234723 0.000000 6 H 2.243529 3.625036 2.439052 1.074105 2.748946 7 C 2.704653 1.393493 2.397848 3.060195 2.764413 8 H 3.336607 2.163334 3.381494 3.838748 3.040894 9 C 3.066267 2.396131 1.389738 2.740784 3.405189 10 H 3.851954 3.380252 2.159089 3.383643 4.032417 11 H 3.713707 3.792911 1.088773 2.640836 4.469171 12 H 2.561633 1.089831 3.797299 3.662611 2.507418 13 C 3.171787 2.546498 1.509371 2.812396 4.059088 14 H 4.250905 3.291815 2.130305 3.862498 5.086728 15 H 3.338410 3.300238 2.146077 2.800292 4.363570 16 C 2.798697 1.511959 2.543525 3.165906 3.491814 17 H 3.836339 2.127351 3.256103 4.239195 4.406527 18 H 2.831957 2.151702 3.326575 3.361770 3.586421 19 O 2.285051 3.808910 2.944077 1.401713 3.252091 20 O 1.407525 2.878610 3.870924 2.283064 2.063275 21 C 2.291384 3.722959 3.788924 2.288289 3.215216 22 H 2.940721 3.770299 3.826328 2.940093 3.923051 23 H 3.085612 4.729653 4.796317 3.079083 3.839489 6 7 8 9 10 6 H 0.000000 7 C 3.380577 0.000000 8 H 4.008997 1.086235 0.000000 9 C 2.768226 1.403985 2.163517 0.000000 10 H 3.063979 2.162578 2.491542 1.086954 0.000000 11 H 2.536536 3.386841 4.283059 2.151157 2.490682 12 H 4.419192 2.153173 2.494056 3.387045 4.284221 13 C 3.466656 2.917508 4.000275 2.515345 3.483376 14 H 4.398943 3.502805 4.527107 3.002910 3.838551 15 H 3.520046 3.838588 4.921520 3.385267 4.292030 16 C 4.029479 2.509787 3.477111 2.907982 3.990965 17 H 5.043498 2.961133 3.794277 3.452664 4.472375 18 H 4.371051 3.395257 4.299604 3.852000 4.936854 19 O 2.065101 4.256797 5.132501 3.878397 4.570048 20 O 3.263815 3.853036 4.529453 4.272783 5.155043 21 C 3.223704 4.590503 5.441598 4.611662 5.474070 22 H 3.922223 4.770317 5.715652 4.787853 5.742740 23 H 3.853568 5.589667 6.375973 5.611906 6.411283 11 12 13 14 15 11 H 0.000000 12 H 4.871554 0.000000 13 C 2.203434 3.519827 0.000000 14 H 2.572286 4.223226 1.106229 0.000000 15 H 2.478266 4.177334 1.103498 1.761045 0.000000 16 C 3.519170 2.202690 1.546539 2.180133 2.201482 17 H 4.196116 2.569786 2.179800 2.281983 2.922849 18 H 4.204311 2.476926 2.200575 2.891806 2.346117 19 O 3.098721 4.502966 3.046810 4.048615 2.500246 20 O 4.572713 3.011338 3.594477 4.659884 3.429033 21 C 4.214180 4.130639 3.393651 4.405673 2.804778 22 H 4.274505 4.200263 3.016032 3.878906 2.284991 23 H 5.111745 5.024879 4.462264 5.448462 3.779545 16 17 18 19 20 16 C 0.000000 17 H 1.106357 0.000000 18 H 1.102751 1.761601 0.000000 19 O 3.575189 4.649167 3.432085 0.000000 20 O 3.044681 4.048557 2.538280 2.311349 0.000000 21 C 3.380399 4.407137 2.813510 1.441913 1.439287 22 H 3.002464 3.889617 2.276143 2.082547 2.082934 23 H 4.450676 5.453304 3.790218 2.075904 2.074567 21 22 23 21 C 0.000000 22 H 1.098012 0.000000 23 H 1.097430 1.830956 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678040 0.737011 -0.935627 2 6 0 -1.080664 1.354252 0.132647 3 6 0 -1.167138 -1.355685 0.036781 4 6 0 0.676463 -0.665152 -0.997771 5 1 0 0.463281 1.437424 -1.724211 6 1 0 0.417210 -1.309568 -1.817050 7 6 0 -2.017095 0.758469 -0.709946 8 1 0 -2.563170 1.345492 -1.442826 9 6 0 -2.054092 -0.644058 -0.762138 10 1 0 -2.629455 -1.143370 -1.537453 11 1 0 -1.064133 -2.432032 -0.090866 12 1 0 -0.935912 2.434001 0.102326 13 6 0 -0.783233 -0.834239 1.400200 14 1 0 -1.513698 -1.222782 2.134502 15 1 0 0.191326 -1.259455 1.695384 16 6 0 -0.762904 0.710871 1.463477 17 1 0 -1.518179 1.058436 2.193399 18 1 0 0.206483 1.082434 1.835347 19 8 0 1.756077 -1.158256 -0.252063 20 8 0 1.775986 1.151107 -0.158346 21 6 0 2.363101 -0.032179 0.413209 22 1 0 2.134595 -0.075744 1.486297 23 1 0 3.440293 -0.033389 0.203426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8981865 1.0611159 0.9941514 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4369435658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998927 -0.044142 -0.002745 0.013732 Ang= -5.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.285780986434E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9999 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 -0.001138219 -0.006230971 -0.008083963 2 6 -0.007841765 -0.000536474 0.001776521 3 6 -0.007234863 0.001177081 0.001476719 4 6 -0.001629350 0.006441680 -0.008237186 5 1 -0.002716104 0.002977468 0.004107390 6 1 -0.002626059 -0.002967065 0.004183294 7 6 0.007531574 0.006794497 0.000205599 8 1 -0.000423525 -0.000061661 0.000803627 9 6 0.006582554 -0.007487633 0.000304983 10 1 -0.000404461 0.000081470 0.000662288 11 1 0.002849377 0.000610543 -0.000610971 12 1 0.002955729 -0.000550747 -0.000805906 13 6 0.001020307 0.003125734 -0.004968509 14 1 -0.001359343 -0.000520443 0.001000443 15 1 0.002438955 0.000463039 0.000968610 16 6 0.001268043 -0.003016163 -0.005063767 17 1 -0.001314344 0.000472475 0.001212622 18 1 0.002358998 -0.000504244 0.000775549 19 8 -0.003617075 -0.009251564 0.001456187 20 8 -0.003621669 0.009285737 0.001861417 21 6 0.008906083 -0.000399848 0.009107776 22 1 -0.002427452 0.000019784 0.000884016 23 1 0.000442609 0.000077305 -0.003016740 ------------------------------------------------------------------- Cartesian Forces: Max 0.009285737 RMS 0.003994486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007032891 RMS 0.001573595 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09924 0.00030 0.00104 0.00136 0.00187 Eigenvalues --- 0.00502 0.01042 0.01076 0.01102 0.01481 Eigenvalues --- 0.01510 0.01708 0.01788 0.02172 0.02232 Eigenvalues --- 0.02334 0.02435 0.02459 0.02607 0.03007 Eigenvalues --- 0.03106 0.03385 0.03713 0.03898 0.04106 Eigenvalues --- 0.04335 0.04369 0.04641 0.04799 0.05058 Eigenvalues --- 0.05318 0.05564 0.06157 0.07398 0.09085 Eigenvalues --- 0.10179 0.10264 0.10785 0.13011 0.14725 Eigenvalues --- 0.19293 0.19756 0.23070 0.23341 0.23667 Eigenvalues --- 0.24289 0.25789 0.26177 0.26284 0.26371 Eigenvalues --- 0.26558 0.26733 0.27451 0.27938 0.29138 Eigenvalues --- 0.31279 0.32246 0.32591 0.34400 0.41945 Eigenvalues --- 0.44618 0.49453 0.57836 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.59687 0.58815 -0.15705 0.14793 -0.14380 R9 D17 D15 D21 D63 1 -0.13793 -0.12716 0.12340 -0.10956 0.10846 RFO step: Lambda0=4.041308815D-05 Lambda=-4.75032126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02894091 RMS(Int)= 0.00073048 Iteration 2 RMS(Cart)= 0.00060434 RMS(Int)= 0.00041743 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00041743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05972 -0.00316 0.00000 -0.04057 -0.04043 4.01929 R2 2.65231 0.00086 0.00000 -0.00833 -0.00764 2.64466 R3 2.03404 -0.00064 0.00000 -0.00452 -0.00452 2.02952 R4 2.65984 0.00436 0.00000 0.01036 0.01069 2.67053 R5 2.63332 -0.00579 0.00000 -0.00585 -0.00585 2.62747 R6 2.05948 -0.00013 0.00000 -0.00007 -0.00007 2.05941 R7 2.85719 -0.00173 0.00000 -0.00726 -0.00723 2.84996 R8 4.20268 -0.00327 0.00000 -0.10091 -0.10066 4.10202 R9 2.62623 -0.00579 0.00000 -0.00339 -0.00350 2.62272 R10 2.05748 -0.00026 0.00000 0.00043 0.00043 2.05791 R11 2.85230 -0.00177 0.00000 -0.00583 -0.00592 2.84638 R12 2.02976 -0.00075 0.00000 -0.00356 -0.00356 2.02620 R13 2.64885 0.00449 0.00000 0.01443 0.01465 2.66350 R14 2.05269 -0.00038 0.00000 -0.00212 -0.00212 2.05057 R15 2.65315 0.00519 0.00000 0.00727 0.00714 2.66029 R16 2.05405 -0.00030 0.00000 -0.00235 -0.00235 2.05170 R17 2.09047 0.00175 0.00000 0.00757 0.00757 2.09804 R18 2.08531 0.00204 0.00000 0.00904 0.00891 2.09422 R19 2.92253 -0.00168 0.00000 -0.01079 -0.01094 2.91160 R20 4.31801 -0.00110 0.00000 -0.08252 -0.08261 4.23540 R21 2.09071 0.00185 0.00000 0.00797 0.00797 2.09868 R22 2.08390 0.00195 0.00000 0.00894 0.00873 2.09263 R23 4.30129 -0.00112 0.00000 -0.06715 -0.06722 4.23406 R24 2.72482 0.00695 0.00000 0.02011 0.01977 2.74459 R25 2.71986 0.00703 0.00000 0.02188 0.02150 2.74136 R26 2.07494 0.00012 0.00000 -0.00175 -0.00186 2.07308 R27 2.07384 0.00097 0.00000 0.00120 0.00120 2.07504 A1 1.88402 -0.00001 0.00000 0.00211 0.00213 1.88615 A2 1.58481 -0.00188 0.00000 -0.04072 -0.04060 1.54421 A3 1.85402 -0.00195 0.00000 -0.04909 -0.04895 1.80508 A4 2.23625 0.00242 0.00000 0.05860 0.05828 2.29453 A5 1.89572 0.00122 0.00000 0.00803 0.00713 1.90286 A6 1.94849 -0.00130 0.00000 -0.01178 -0.01472 1.93377 A7 1.69775 -0.00196 0.00000 -0.03048 -0.03047 1.66728 A8 1.73360 -0.00068 0.00000 -0.01903 -0.01880 1.71480 A9 1.71467 0.00081 0.00000 -0.00191 -0.00179 1.71288 A10 2.08981 0.00056 0.00000 0.01658 0.01577 2.10559 A11 2.08463 0.00038 0.00000 0.00880 0.00848 2.09312 A12 2.00222 -0.00002 0.00000 -0.00018 -0.00059 2.00163 A13 1.67363 -0.00187 0.00000 -0.01937 -0.01952 1.65411 A14 1.74568 -0.00061 0.00000 -0.02593 -0.02577 1.71990 A15 1.67306 0.00078 0.00000 0.01074 0.01096 1.68402 A16 2.09347 0.00049 0.00000 0.01367 0.01316 2.10662 A17 2.09984 0.00038 0.00000 0.00461 0.00453 2.10437 A18 2.00796 -0.00011 0.00000 -0.00337 -0.00348 2.00448 A19 1.86557 0.00009 0.00000 0.01105 0.01097 1.87655 A20 2.25675 0.00237 0.00000 0.05258 0.05250 2.30925 A21 1.90395 0.00103 0.00000 0.00437 0.00389 1.90784 A22 1.53924 -0.00180 0.00000 -0.03151 -0.03190 1.50735 A23 1.85644 -0.00188 0.00000 -0.05170 -0.05167 1.80477 A24 1.96127 -0.00140 0.00000 -0.01702 -0.01925 1.94203 A25 2.11150 0.00000 0.00000 0.00408 0.00395 2.11545 A26 2.05702 -0.00001 0.00000 0.00055 0.00058 2.05759 A27 2.09616 0.00017 0.00000 -0.00034 -0.00051 2.09565 A28 2.06387 -0.00020 0.00000 -0.00168 -0.00172 2.06215 A29 2.10907 0.00014 0.00000 0.00494 0.00489 2.11396 A30 2.09365 0.00018 0.00000 0.00000 -0.00009 2.09357 A31 1.88632 -0.00051 0.00000 -0.00146 -0.00148 1.88484 A32 1.91043 0.00054 0.00000 0.00653 0.00660 1.91703 A33 1.96650 0.00048 0.00000 0.00313 0.00309 1.96959 A34 1.84446 -0.00005 0.00000 -0.00117 -0.00118 1.84328 A35 1.90967 0.00007 0.00000 0.00232 0.00232 1.91199 A36 1.94166 -0.00056 0.00000 -0.00944 -0.00944 1.93223 A37 2.12584 0.00072 0.00000 0.01078 0.01075 2.13659 A38 1.96748 0.00039 0.00000 0.00316 0.00318 1.97066 A39 1.87923 -0.00040 0.00000 0.00011 0.00010 1.87933 A40 1.91579 0.00050 0.00000 0.00593 0.00601 1.92180 A41 1.90910 0.00003 0.00000 0.00186 0.00185 1.91094 A42 1.94119 -0.00047 0.00000 -0.00941 -0.00950 1.93169 A43 1.84603 -0.00008 0.00000 -0.00167 -0.00168 1.84435 A44 2.11939 0.00072 0.00000 0.00859 0.00853 2.12792 A45 1.87022 -0.00035 0.00000 0.00382 0.00316 1.87338 A46 1.87091 -0.00041 0.00000 0.00334 0.00285 1.87376 A47 1.86200 -0.00114 0.00000 -0.00177 -0.00291 1.85909 A48 1.90955 -0.00047 0.00000 -0.00815 -0.00754 1.90201 A49 1.90092 0.00000 0.00000 -0.01262 -0.01282 1.88811 A50 1.91327 -0.00048 0.00000 -0.01132 -0.01082 1.90245 A51 1.90222 -0.00002 0.00000 -0.01277 -0.01281 1.88942 A52 1.97256 0.00193 0.00000 0.04409 0.04394 2.01651 A53 1.08054 -0.00030 0.00000 0.00968 0.00971 1.09025 A54 1.86186 -0.00042 0.00000 -0.02908 -0.02933 1.83253 A55 1.88175 -0.00042 0.00000 -0.02695 -0.02709 1.85466 D1 -1.02028 -0.00088 0.00000 -0.00686 -0.00697 -1.02725 D2 3.13620 -0.00076 0.00000 -0.01106 -0.01135 3.12485 D3 1.09640 -0.00078 0.00000 -0.00570 -0.00581 1.09060 D4 1.26285 0.00094 0.00000 0.03988 0.03958 1.30242 D5 -0.86386 0.00106 0.00000 0.03568 0.03520 -0.82867 D6 -2.90366 0.00104 0.00000 0.04103 0.04074 -2.86291 D7 -3.05087 -0.00130 0.00000 0.00764 0.00789 -3.04298 D8 1.10561 -0.00118 0.00000 0.00344 0.00351 1.10912 D9 -0.93418 -0.00120 0.00000 0.00880 0.00906 -0.92513 D10 0.01015 0.00000 0.00000 -0.00138 -0.00148 0.00867 D11 1.78836 -0.00126 0.00000 -0.00952 -0.01017 1.77818 D12 -1.99043 0.00164 0.00000 0.05107 0.05122 -1.93922 D13 -1.83709 0.00127 0.00000 0.02048 0.02128 -1.81581 D14 -0.05889 0.00000 0.00000 0.01234 0.01258 -0.04631 D15 2.44551 0.00291 0.00000 0.07293 0.07397 2.51948 D16 2.01337 -0.00166 0.00000 -0.05375 -0.05404 1.95933 D17 -2.49161 -0.00293 0.00000 -0.06189 -0.06274 -2.55435 D18 0.01279 -0.00002 0.00000 -0.00130 -0.00135 0.01144 D19 1.89256 0.00048 0.00000 0.03024 0.03029 1.92285 D20 -0.13014 0.00090 0.00000 0.04920 0.04921 -0.08093 D21 -2.68827 -0.00295 0.00000 -0.04138 -0.03982 -2.72809 D22 -1.76742 0.00037 0.00000 -0.02047 -0.02044 -1.78787 D23 1.16884 0.00127 0.00000 0.00298 0.00287 1.17171 D24 0.06754 -0.00151 0.00000 -0.05738 -0.05775 0.00979 D25 3.00380 -0.00060 0.00000 -0.03393 -0.03444 2.96936 D26 2.70464 0.00052 0.00000 -0.00192 -0.00180 2.70284 D27 -0.64228 0.00142 0.00000 0.02152 0.02151 -0.62077 D28 -1.17488 0.00056 0.00000 0.01255 0.01265 -1.16223 D29 3.00104 0.00056 0.00000 0.00819 0.00829 3.00933 D30 0.99946 0.00061 0.00000 0.00704 0.00711 1.00657 D31 0.62664 -0.00115 0.00000 -0.02218 -0.02218 0.60446 D32 -1.48062 -0.00116 0.00000 -0.02654 -0.02654 -1.50717 D33 2.80098 -0.00111 0.00000 -0.02768 -0.02772 2.77326 D34 -2.99526 0.00093 0.00000 0.03513 0.03498 -2.96028 D35 1.18067 0.00092 0.00000 0.03077 0.03062 1.21128 D36 -0.82092 0.00098 0.00000 0.02962 0.02944 -0.79148 D37 0.99882 0.00102 0.00000 0.01180 0.01176 1.01059 D38 -1.28313 -0.00085 0.00000 -0.03501 -0.03478 -1.31791 D39 3.03120 0.00134 0.00000 -0.00296 -0.00341 3.02779 D40 3.12569 0.00088 0.00000 0.01478 0.01503 3.14072 D41 0.84374 -0.00099 0.00000 -0.03204 -0.03151 0.81222 D42 -1.12512 0.00119 0.00000 0.00001 -0.00015 -1.12527 D43 -1.11958 0.00084 0.00000 0.00867 0.00880 -1.11077 D44 2.88166 -0.00103 0.00000 -0.03814 -0.03774 2.84392 D45 0.91280 0.00115 0.00000 -0.00609 -0.00637 0.90642 D46 -1.14326 -0.00113 0.00000 -0.01331 -0.01327 -1.15653 D47 1.80356 -0.00038 0.00000 0.00564 0.00555 1.80911 D48 -2.97844 0.00063 0.00000 0.02590 0.02627 -2.95217 D49 -0.03163 0.00138 0.00000 0.04484 0.04510 0.01347 D50 0.60773 -0.00129 0.00000 -0.01156 -0.01145 0.59628 D51 -2.72865 -0.00053 0.00000 0.00738 0.00738 -2.72127 D52 -2.98132 -0.00055 0.00000 -0.00465 -0.00479 -2.98611 D53 -0.98054 -0.00060 0.00000 -0.00342 -0.00355 -0.98409 D54 1.18968 -0.00058 0.00000 -0.00855 -0.00865 1.18102 D55 1.55057 0.00110 0.00000 0.01060 0.01052 1.56108 D56 -2.73184 0.00105 0.00000 0.01183 0.01176 -2.72008 D57 -0.56163 0.00106 0.00000 0.00670 0.00666 -0.55497 D58 -1.16711 -0.00086 0.00000 -0.02915 -0.02903 -1.19614 D59 0.83367 -0.00091 0.00000 -0.02792 -0.02779 0.80588 D60 3.00389 -0.00090 0.00000 -0.03305 -0.03289 2.97099 D61 0.10956 -0.00085 0.00000 -0.04690 -0.04689 0.06267 D62 -1.89693 -0.00048 0.00000 -0.03509 -0.03519 -1.93212 D63 2.73003 0.00285 0.00000 0.02881 0.02740 2.75743 D64 0.01118 -0.00008 0.00000 -0.00406 -0.00405 0.00713 D65 -2.93741 -0.00083 0.00000 -0.02340 -0.02323 -2.96063 D66 2.94932 0.00079 0.00000 0.01971 0.01953 2.96885 D67 0.00074 0.00005 0.00000 0.00037 0.00035 0.00109 D68 1.74269 0.00063 0.00000 0.00452 0.00443 1.74711 D69 -2.51298 0.00028 0.00000 0.00537 0.00529 -2.50769 D70 -0.44196 0.00003 0.00000 0.00243 0.00238 -0.43958 D71 -0.03802 0.00001 0.00000 0.00878 0.00872 -0.02930 D72 2.05207 -0.00022 0.00000 0.01223 0.01219 2.06425 D73 -2.19838 -0.00058 0.00000 0.00580 0.00571 -2.19267 D74 -2.13683 0.00030 0.00000 0.00699 0.00696 -2.12987 D75 -0.04674 0.00007 0.00000 0.01043 0.01043 -0.03631 D76 1.98599 -0.00029 0.00000 0.00401 0.00395 1.98994 D77 2.11491 0.00065 0.00000 0.01253 0.01252 2.12743 D78 -2.07818 0.00041 0.00000 0.01598 0.01598 -2.06220 D79 -0.04545 0.00006 0.00000 0.00956 0.00950 -0.03594 D80 0.50815 0.00004 0.00000 -0.00468 -0.00473 0.50342 D81 -1.26622 0.00037 0.00000 0.01037 0.01039 -1.25583 D82 -1.67461 -0.00057 0.00000 -0.02113 -0.02114 -1.69575 D83 0.51487 -0.00004 0.00000 -0.01947 -0.01949 0.49539 D84 2.58589 -0.00031 0.00000 -0.02326 -0.02330 2.56259 D85 -0.53973 -0.00001 0.00000 0.01199 0.01210 -0.52764 D86 1.20203 -0.00036 0.00000 -0.00630 -0.00640 1.19563 D87 -0.18683 0.00161 0.00000 0.07720 0.07670 -0.11013 D88 1.88155 0.00014 0.00000 0.05843 0.05838 1.93993 D89 -2.23764 0.00225 0.00000 0.09970 0.09967 -2.13797 D90 0.19458 -0.00164 0.00000 -0.07815 -0.07763 0.11695 D91 -1.87137 -0.00018 0.00000 -0.06142 -0.06144 -1.93282 D92 2.24453 -0.00227 0.00000 -0.10056 -0.10061 2.14392 D93 -0.44441 0.00073 0.00000 0.00942 0.00984 -0.43457 D94 -1.58175 0.00121 0.00000 0.01025 0.01023 -1.57152 D95 1.59180 -0.00119 0.00000 -0.00391 -0.00396 1.58783 D96 0.45445 -0.00071 0.00000 -0.00307 -0.00358 0.45088 D97 -2.56573 -0.00024 0.00000 0.00166 0.00180 -2.56393 D98 2.58011 0.00024 0.00000 0.00249 0.00219 2.58230 Item Value Threshold Converged? Maximum Force 0.007033 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.123054 0.001800 NO RMS Displacement 0.029036 0.001200 NO Predicted change in Energy=-2.694726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652332 0.721212 -0.947074 2 6 0 -1.088040 1.357922 0.096707 3 6 0 -1.145854 -1.353755 0.032921 4 6 0 0.648503 -0.677776 -0.984550 5 1 0 0.432888 1.453452 -1.701454 6 1 0 0.393345 -1.378459 -1.754999 7 6 0 -1.991992 0.744310 -0.763264 8 1 0 -2.537872 1.316200 -1.506523 9 6 0 -2.016911 -0.662811 -0.797790 10 1 0 -2.582161 -1.176187 -1.569613 11 1 0 -1.002150 -2.427136 -0.081639 12 1 0 -0.915874 2.432869 0.046740 13 6 0 -0.787359 -0.808491 1.390464 14 1 0 -1.527745 -1.195211 2.121834 15 1 0 0.191388 -1.216124 1.712997 16 6 0 -0.776795 0.731640 1.432885 17 1 0 -1.539054 1.087562 2.157908 18 1 0 0.194158 1.105723 1.811812 19 8 0 1.689842 -1.168680 -0.171401 20 8 0 1.710190 1.156948 -0.117521 21 6 0 2.317907 -0.024333 0.465301 22 1 0 2.095860 -0.047299 1.539374 23 1 0 3.383957 -0.028163 0.202118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126916 0.000000 3 C 2.915364 2.713043 0.000000 4 C 1.399495 2.885960 2.170694 0.000000 5 H 1.073974 2.357060 3.657990 2.258887 0.000000 6 H 2.264605 3.620925 2.359322 1.072219 2.832693 7 C 2.650805 1.390396 2.398278 3.007243 2.695019 8 H 3.293083 2.161967 3.381754 3.794915 2.980311 9 C 3.010426 2.397142 1.387885 2.671991 3.361056 10 H 3.801266 3.380936 2.159310 3.320828 4.002862 11 H 3.660380 3.790230 1.089000 2.569079 4.443208 12 H 2.525214 1.089793 3.793626 3.631383 2.415491 13 C 3.142735 2.541173 1.506238 2.778395 4.020615 14 H 4.224169 3.288307 2.129444 3.827978 5.047477 15 H 3.322908 3.297733 2.151700 2.788465 4.340903 16 C 2.776097 1.508136 2.538695 3.140369 3.436339 17 H 3.818022 2.127218 3.260399 4.216262 4.349380 18 H 2.822981 2.156204 3.317999 3.347677 3.538494 19 O 2.291241 3.764601 2.849065 1.409463 3.285813 20 O 1.413184 2.813605 3.805686 2.290226 2.056273 21 C 2.307548 3.694179 3.735231 2.305638 3.229856 22 H 2.976039 3.767379 3.805908 2.977001 3.939631 23 H 3.056793 4.683065 4.722817 3.051702 3.811506 6 7 8 9 10 6 H 0.000000 7 C 3.343579 0.000000 8 H 3.989356 1.085116 0.000000 9 C 2.690305 1.407765 2.165684 0.000000 10 H 2.988130 2.164903 2.493579 1.085713 0.000000 11 H 2.418112 3.391529 4.289673 2.157650 2.505069 12 H 4.414356 2.159946 2.508077 3.392454 4.291199 13 C 3.407765 2.915627 3.996391 2.514255 3.481173 14 H 4.330589 3.507286 4.526866 3.007812 3.839131 15 H 3.477663 3.839573 4.922076 3.389217 4.297638 16 C 3.998043 2.509968 3.476093 2.908315 3.989254 17 H 5.012611 2.975940 3.804992 3.468184 4.484087 18 H 4.351204 3.397188 4.303444 3.850527 4.934480 19 O 2.057351 4.191150 5.082396 3.793190 4.495004 20 O 3.292978 3.780663 4.472217 4.203044 5.096702 21 C 3.235325 4.547022 5.409594 4.560011 5.429393 22 H 3.939979 4.758080 5.710350 4.770333 5.729229 23 H 3.820650 5.516295 6.308314 5.529193 6.328629 11 12 13 14 15 11 H 0.000000 12 H 4.862465 0.000000 13 C 2.198461 3.511200 0.000000 14 H 2.578600 4.224140 1.110237 0.000000 15 H 2.472205 4.161441 1.108213 1.767202 0.000000 16 C 3.510332 2.198846 1.540752 2.179754 2.193086 17 H 4.202015 2.579774 2.179228 2.283085 2.915363 18 H 4.182989 2.471632 2.192060 2.890564 2.323951 19 O 2.972977 4.450673 2.950539 3.951265 2.408022 20 O 4.494857 2.924238 3.517772 4.586020 3.359915 21 C 4.134657 4.082937 3.333693 4.347884 2.738466 22 H 4.229536 4.177288 2.985723 3.845449 2.241275 23 H 5.007347 4.956750 4.406921 5.401122 3.726460 16 17 18 19 20 16 C 0.000000 17 H 1.110576 0.000000 18 H 1.107372 1.767523 0.000000 19 O 3.502748 4.576251 3.367954 0.000000 20 O 2.961374 3.967364 2.454241 2.326341 0.000000 21 C 3.329398 4.356303 2.756887 1.452372 1.450663 22 H 2.978293 3.857861 2.240570 2.085449 2.084286 23 H 4.404990 5.413501 3.748550 2.076131 2.075609 21 22 23 21 C 0.000000 22 H 1.097026 0.000000 23 H 1.098063 1.856829 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632806 0.724995 -0.971230 2 6 0 -1.070522 1.355295 0.135644 3 6 0 -1.124794 -1.356340 0.067150 4 6 0 0.630624 -0.673902 -1.012060 5 1 0 0.384992 1.458581 -1.715448 6 1 0 0.349602 -1.373272 -1.774662 7 6 0 -2.003307 0.741772 -0.693031 8 1 0 -2.576609 1.314257 -1.414878 9 6 0 -2.026443 -0.665312 -0.730180 10 1 0 -2.617807 -1.178062 -1.482608 11 1 0 -0.982986 -2.429117 -0.055166 12 1 0 -0.902544 2.430740 0.082260 13 6 0 -0.719196 -0.813589 1.412388 14 1 0 -1.432157 -1.203732 2.168762 15 1 0 0.271314 -1.219831 1.698732 16 6 0 -0.710408 0.726454 1.458274 17 1 0 -1.447038 1.078915 2.210953 18 1 0 0.272661 1.101769 1.803218 19 8 0 1.701391 -1.164471 -0.237860 20 8 0 1.718692 1.161058 -0.178898 21 6 0 2.349358 -0.020285 0.378876 22 1 0 2.165872 -0.046360 1.460133 23 1 0 3.405332 -0.021107 0.077775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8952132 1.0955336 1.0226558 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2488501535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.006485 -0.009044 -0.002329 Ang= 1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.533844267886E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 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 0.001595298 -0.000284550 -0.001429692 2 6 -0.001703369 0.000106380 0.000649299 3 6 -0.001290825 -0.000037052 0.000529259 4 6 0.001057439 0.000227788 -0.001494991 5 1 -0.000365885 0.000266774 0.000016573 6 1 -0.000064437 -0.000209145 -0.000210523 7 6 0.000229083 0.000282639 -0.000128355 8 1 -0.000175561 0.000055198 0.000112596 9 6 -0.000234999 -0.000328204 -0.000023339 10 1 -0.000157828 -0.000034377 0.000095141 11 1 0.000300070 -0.000098085 -0.000096936 12 1 0.000396930 0.000031681 -0.000215058 13 6 -0.000168866 -0.000065147 0.000035137 14 1 -0.000105769 0.000034277 -0.000013255 15 1 0.000325142 0.000031079 0.000110873 16 6 -0.000044802 0.000064855 0.000043802 17 1 0.000008939 -0.000027269 0.000094259 18 1 0.000415018 0.000011443 -0.000163978 19 8 -0.000433953 -0.000788854 0.001157149 20 8 -0.000615069 0.000802936 0.001227957 21 6 0.001513506 0.000016775 -0.000229995 22 1 -0.000448155 -0.000086312 0.000327765 23 1 -0.000031908 0.000027170 -0.000393689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703369 RMS 0.000567757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353096 RMS 0.000214900 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09796 0.00031 0.00105 0.00137 0.00192 Eigenvalues --- 0.00478 0.01022 0.01043 0.01101 0.01462 Eigenvalues --- 0.01516 0.01698 0.01788 0.02174 0.02229 Eigenvalues --- 0.02340 0.02432 0.02455 0.02600 0.03003 Eigenvalues --- 0.03124 0.03376 0.03712 0.03885 0.04104 Eigenvalues --- 0.04331 0.04383 0.04791 0.05023 0.05049 Eigenvalues --- 0.05315 0.05568 0.06150 0.07388 0.09078 Eigenvalues --- 0.10169 0.10260 0.10762 0.12994 0.14693 Eigenvalues --- 0.19281 0.19742 0.23058 0.23330 0.23657 Eigenvalues --- 0.24284 0.25772 0.26175 0.26282 0.26359 Eigenvalues --- 0.26559 0.26730 0.27450 0.27937 0.29130 Eigenvalues --- 0.31222 0.32233 0.32591 0.34377 0.41966 Eigenvalues --- 0.44607 0.49429 0.57856 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.59469 0.57786 -0.15868 0.14902 -0.14341 R9 D17 D15 D21 D63 1 -0.13716 -0.13698 0.13454 -0.11041 0.10834 RFO step: Lambda0=3.076880804D-05 Lambda=-2.46003182D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01953000 RMS(Int)= 0.00033529 Iteration 2 RMS(Cart)= 0.00035894 RMS(Int)= 0.00017232 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01929 0.00117 0.00000 0.06031 0.06006 4.07934 R2 2.64466 0.00043 0.00000 0.00366 0.00356 2.64822 R3 2.02952 0.00025 0.00000 -0.00138 -0.00138 2.02814 R4 2.67053 0.00062 0.00000 -0.00369 -0.00371 2.66682 R5 2.62747 0.00003 0.00000 0.00011 0.00020 2.62767 R6 2.05941 0.00010 0.00000 -0.00083 -0.00083 2.05858 R7 2.84996 0.00010 0.00000 -0.00178 -0.00181 2.84816 R8 4.10202 0.00135 0.00000 -0.07716 -0.07721 4.02480 R9 2.62272 0.00016 0.00000 0.00729 0.00746 2.63018 R10 2.05791 0.00015 0.00000 0.00159 0.00159 2.05951 R11 2.84638 0.00017 0.00000 0.00266 0.00259 2.84896 R12 2.02620 0.00030 0.00000 0.00363 0.00363 2.02983 R13 2.66350 0.00068 0.00000 0.00688 0.00692 2.67042 R14 2.05057 0.00004 0.00000 0.00060 0.00060 2.05117 R15 2.66029 0.00037 0.00000 -0.00345 -0.00317 2.65712 R16 2.05170 0.00003 0.00000 -0.00104 -0.00104 2.05066 R17 2.09804 0.00005 0.00000 -0.00008 -0.00008 2.09796 R18 2.09422 0.00037 0.00000 0.00037 0.00045 2.09467 R19 2.91160 -0.00003 0.00000 0.00048 0.00016 2.91176 R20 4.23540 0.00000 0.00000 0.00850 0.00878 4.24417 R21 2.09868 0.00005 0.00000 -0.00095 -0.00095 2.09774 R22 2.09263 0.00030 0.00000 0.00220 0.00204 2.09467 R23 4.23406 -0.00006 0.00000 0.03578 0.03591 4.26998 R24 2.74459 0.00055 0.00000 -0.00068 -0.00072 2.74386 R25 2.74136 0.00057 0.00000 0.00387 0.00369 2.74505 R26 2.07308 0.00025 0.00000 0.00174 0.00186 2.07494 R27 2.07504 0.00006 0.00000 0.00056 0.00056 2.07560 A1 1.88615 -0.00006 0.00000 -0.00595 -0.00608 1.88007 A2 1.54421 -0.00006 0.00000 -0.01693 -0.01668 1.52753 A3 1.80508 -0.00024 0.00000 -0.01449 -0.01454 1.79054 A4 2.29453 0.00007 0.00000 0.01022 0.00996 2.30449 A5 1.90286 0.00010 0.00000 0.00386 0.00368 1.90654 A6 1.93377 0.00002 0.00000 0.00756 0.00725 1.94101 A7 1.66728 0.00027 0.00000 0.00212 0.00225 1.66953 A8 1.71480 -0.00024 0.00000 -0.00023 -0.00030 1.71450 A9 1.71288 -0.00011 0.00000 -0.02764 -0.02766 1.68522 A10 2.10559 0.00004 0.00000 0.00198 0.00202 2.10760 A11 2.09312 0.00000 0.00000 0.00620 0.00590 2.09902 A12 2.00163 -0.00001 0.00000 0.00260 0.00250 2.00414 A13 1.65411 0.00028 0.00000 0.02275 0.02300 1.67710 A14 1.71990 -0.00017 0.00000 -0.01597 -0.01600 1.70390 A15 1.68402 -0.00009 0.00000 0.01978 0.01973 1.70376 A16 2.10662 0.00005 0.00000 -0.00070 -0.00064 2.10598 A17 2.10437 -0.00003 0.00000 -0.00913 -0.00971 2.09466 A18 2.00448 -0.00003 0.00000 -0.00082 -0.00075 2.00373 A19 1.87655 -0.00019 0.00000 0.00493 0.00477 1.88132 A20 2.30925 0.00004 0.00000 -0.00931 -0.00977 2.29948 A21 1.90784 0.00004 0.00000 -0.00289 -0.00301 1.90482 A22 1.50735 0.00014 0.00000 0.03554 0.03576 1.54310 A23 1.80477 -0.00018 0.00000 -0.01720 -0.01712 1.78765 A24 1.94203 0.00003 0.00000 -0.00291 -0.00284 1.93919 A25 2.11545 0.00000 0.00000 -0.00114 -0.00114 2.11431 A26 2.05759 -0.00001 0.00000 0.00144 0.00138 2.05897 A27 2.09565 0.00002 0.00000 0.00136 0.00137 2.09702 A28 2.06215 -0.00009 0.00000 -0.00457 -0.00453 2.05763 A29 2.11396 0.00005 0.00000 0.00068 0.00065 2.11461 A30 2.09357 0.00004 0.00000 0.00439 0.00438 2.09794 A31 1.88484 -0.00006 0.00000 -0.00179 -0.00173 1.88311 A32 1.91703 0.00015 0.00000 0.00227 0.00238 1.91940 A33 1.96959 0.00002 0.00000 -0.00084 -0.00094 1.96864 A34 1.84328 0.00000 0.00000 0.00259 0.00268 1.84596 A35 1.91199 0.00001 0.00000 -0.00005 -0.00004 1.91196 A36 1.93223 -0.00013 0.00000 -0.00197 -0.00212 1.93011 A37 2.13659 0.00016 0.00000 0.01214 0.01175 2.14835 A38 1.97066 0.00004 0.00000 -0.00161 -0.00169 1.96897 A39 1.87933 -0.00005 0.00000 0.00563 0.00558 1.88491 A40 1.92180 0.00012 0.00000 -0.00530 -0.00486 1.91694 A41 1.91094 0.00000 0.00000 0.00127 0.00139 1.91233 A42 1.93169 -0.00011 0.00000 -0.00165 -0.00214 1.92955 A43 1.84435 0.00000 0.00000 0.00218 0.00223 1.84658 A44 2.12792 0.00021 0.00000 0.01717 0.01653 2.14445 A45 1.87338 -0.00013 0.00000 0.00168 0.00126 1.87464 A46 1.87376 -0.00015 0.00000 0.00175 0.00115 1.87491 A47 1.85909 0.00019 0.00000 0.00266 0.00234 1.86143 A48 1.90201 -0.00023 0.00000 -0.00160 -0.00155 1.90046 A49 1.88811 0.00000 0.00000 -0.00099 -0.00093 1.88718 A50 1.90245 -0.00029 0.00000 -0.00418 -0.00398 1.89847 A51 1.88942 0.00004 0.00000 -0.00211 -0.00209 1.88733 A52 2.01651 0.00028 0.00000 0.00609 0.00605 2.02255 A53 1.09025 -0.00006 0.00000 -0.00837 -0.00850 1.08175 A54 1.83253 0.00018 0.00000 -0.01485 -0.01525 1.81727 A55 1.85466 0.00012 0.00000 -0.04770 -0.04746 1.80721 D1 -1.02725 0.00005 0.00000 0.01893 0.01898 -1.00828 D2 3.12485 0.00000 0.00000 0.01644 0.01643 3.14128 D3 1.09060 0.00009 0.00000 0.02026 0.02016 1.11076 D4 1.30242 0.00008 0.00000 0.02123 0.02130 1.32372 D5 -0.82867 0.00003 0.00000 0.01874 0.01876 -0.80991 D6 -2.86291 0.00012 0.00000 0.02255 0.02249 -2.84043 D7 -3.04298 0.00007 0.00000 0.02394 0.02409 -3.01889 D8 1.10912 0.00002 0.00000 0.02146 0.02155 1.13067 D9 -0.92513 0.00011 0.00000 0.02527 0.02528 -0.89985 D10 0.00867 -0.00003 0.00000 -0.01585 -0.01579 -0.00712 D11 1.77818 0.00000 0.00000 0.03563 0.03553 1.81371 D12 -1.93922 0.00025 0.00000 0.00304 0.00315 -1.93607 D13 -1.81581 0.00008 0.00000 0.00884 0.00896 -1.80685 D14 -0.04631 0.00011 0.00000 0.06032 0.06029 0.01398 D15 2.51948 0.00036 0.00000 0.02774 0.02790 2.54738 D16 1.95933 -0.00030 0.00000 -0.03384 -0.03395 1.92538 D17 -2.55435 -0.00026 0.00000 0.01765 0.01738 -2.53697 D18 0.01144 -0.00001 0.00000 -0.01494 -0.01501 -0.00357 D19 1.92285 0.00015 0.00000 0.03134 0.03114 1.95400 D20 -0.08093 0.00030 0.00000 0.04359 0.04360 -0.03734 D21 -2.72809 0.00000 0.00000 0.00895 0.00885 -2.71924 D22 -1.78787 -0.00006 0.00000 -0.03348 -0.03350 -1.82137 D23 1.17171 0.00003 0.00000 -0.02303 -0.02304 1.14867 D24 0.00979 -0.00017 0.00000 -0.03195 -0.03196 -0.02218 D25 2.96936 -0.00008 0.00000 -0.02150 -0.02150 2.94786 D26 2.70284 -0.00010 0.00000 -0.00368 -0.00364 2.69920 D27 -0.62077 -0.00001 0.00000 0.00676 0.00682 -0.61395 D28 -1.16223 -0.00021 0.00000 -0.01391 -0.01386 -1.17609 D29 3.00933 -0.00019 0.00000 -0.01835 -0.01838 2.99096 D30 1.00657 -0.00023 0.00000 -0.02127 -0.02154 0.98503 D31 0.60446 0.00005 0.00000 -0.02679 -0.02679 0.57767 D32 -1.50717 0.00006 0.00000 -0.03123 -0.03130 -1.53847 D33 2.77326 0.00003 0.00000 -0.03416 -0.03447 2.73879 D34 -2.96028 0.00012 0.00000 -0.00035 -0.00024 -2.96052 D35 1.21128 0.00013 0.00000 -0.00479 -0.00475 1.20653 D36 -0.79148 0.00010 0.00000 -0.00771 -0.00792 -0.79939 D37 1.01059 -0.00001 0.00000 0.01147 0.01172 1.02231 D38 -1.31791 -0.00006 0.00000 0.00708 0.00694 -1.31097 D39 3.02779 -0.00012 0.00000 0.00227 0.00237 3.03016 D40 3.14072 0.00007 0.00000 0.01289 0.01307 -3.12940 D41 0.81222 0.00002 0.00000 0.00851 0.00829 0.82051 D42 -1.12527 -0.00004 0.00000 0.00370 0.00372 -1.12155 D43 -1.11077 -0.00001 0.00000 0.01326 0.01330 -1.09747 D44 2.84392 -0.00006 0.00000 0.00888 0.00852 2.85244 D45 0.90642 -0.00012 0.00000 0.00407 0.00395 0.91038 D46 -1.15653 0.00004 0.00000 -0.01003 -0.00996 -1.16649 D47 1.80911 0.00006 0.00000 -0.00640 -0.00629 1.80282 D48 -2.95217 0.00006 0.00000 -0.00526 -0.00533 -2.95749 D49 0.01347 0.00008 0.00000 -0.00163 -0.00166 0.01181 D50 0.59628 0.00010 0.00000 0.02550 0.02535 0.62163 D51 -2.72127 0.00012 0.00000 0.02914 0.02902 -2.69225 D52 -2.98611 0.00014 0.00000 -0.00919 -0.00922 -2.99533 D53 -0.98409 0.00019 0.00000 -0.00591 -0.00574 -0.98983 D54 1.18102 0.00016 0.00000 -0.00737 -0.00739 1.17364 D55 1.56108 -0.00013 0.00000 -0.04632 -0.04630 1.51479 D56 -2.72008 -0.00008 0.00000 -0.04304 -0.04282 -2.76290 D57 -0.55497 -0.00011 0.00000 -0.04450 -0.04447 -0.59944 D58 -1.19614 -0.00010 0.00000 -0.01743 -0.01751 -1.21365 D59 0.80588 -0.00005 0.00000 -0.01415 -0.01403 0.79185 D60 2.97099 -0.00009 0.00000 -0.01560 -0.01568 2.95531 D61 0.06267 -0.00028 0.00000 -0.01969 -0.01965 0.04302 D62 -1.93212 0.00001 0.00000 -0.01564 -0.01553 -1.94765 D63 2.75743 -0.00008 0.00000 -0.04726 -0.04737 2.71006 D64 0.00713 -0.00005 0.00000 -0.00774 -0.00775 -0.00062 D65 -2.96063 -0.00007 0.00000 -0.01096 -0.01101 -2.97164 D66 2.96885 0.00003 0.00000 0.00231 0.00233 2.97118 D67 0.00109 0.00001 0.00000 -0.00091 -0.00093 0.00016 D68 1.74711 0.00009 0.00000 -0.03000 -0.03034 1.71677 D69 -2.50769 0.00009 0.00000 -0.02958 -0.02974 -2.53743 D70 -0.43958 0.00004 0.00000 -0.02916 -0.02933 -0.46892 D71 -0.02930 0.00003 0.00000 0.04290 0.04295 0.01364 D72 2.06425 -0.00001 0.00000 0.04987 0.04987 2.11413 D73 -2.19267 -0.00008 0.00000 0.05232 0.05216 -2.14051 D74 -2.12987 0.00009 0.00000 0.04576 0.04578 -2.08409 D75 -0.03631 0.00004 0.00000 0.05272 0.05271 0.01640 D76 1.98994 -0.00002 0.00000 0.05517 0.05500 2.04494 D77 2.12743 0.00015 0.00000 0.04378 0.04377 2.17120 D78 -2.06220 0.00010 0.00000 0.05074 0.05070 -2.01150 D79 -0.03594 0.00004 0.00000 0.05319 0.05299 0.01704 D80 0.50342 -0.00004 0.00000 0.00177 0.00192 0.50533 D81 -1.25583 -0.00009 0.00000 0.05053 0.05021 -1.20561 D82 -1.69575 -0.00013 0.00000 -0.05134 -0.05138 -1.74713 D83 0.49539 -0.00007 0.00000 -0.05845 -0.05856 0.43682 D84 2.56259 -0.00013 0.00000 -0.05653 -0.05674 2.50585 D85 -0.52764 0.00005 0.00000 0.03640 0.03660 -0.49104 D86 1.19563 0.00018 0.00000 0.04057 0.04086 1.23649 D87 -0.11013 0.00044 0.00000 0.04559 0.04551 -0.06462 D88 1.93993 0.00008 0.00000 0.04130 0.04130 1.98123 D89 -2.13797 0.00029 0.00000 0.04717 0.04720 -2.09077 D90 0.11695 -0.00045 0.00000 -0.05447 -0.05444 0.06251 D91 -1.93282 -0.00014 0.00000 -0.05188 -0.05184 -1.98466 D92 2.14392 -0.00033 0.00000 -0.05529 -0.05535 2.08856 D93 -0.43457 -0.00002 0.00000 -0.02243 -0.02222 -0.45679 D94 -1.57152 -0.00001 0.00000 -0.00304 -0.00305 -1.57458 D95 1.58783 -0.00007 0.00000 -0.02244 -0.02246 1.56538 D96 0.45088 -0.00006 0.00000 -0.00305 -0.00329 0.44758 D97 -2.56393 -0.00005 0.00000 -0.02417 -0.02405 -2.58798 D98 2.58230 -0.00004 0.00000 -0.00478 -0.00489 2.57741 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.083736 0.001800 NO RMS Displacement 0.019553 0.001200 NO Predicted change in Energy=-1.210158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661701 0.716639 -0.942825 2 6 0 -1.114753 1.366812 0.097105 3 6 0 -1.117163 -1.341436 0.018434 4 6 0 0.644017 -0.684059 -0.982715 5 1 0 0.442349 1.459572 -1.685649 6 1 0 0.416108 -1.374265 -1.773568 7 6 0 -2.012526 0.741017 -0.760733 8 1 0 -2.578745 1.308836 -1.492268 9 6 0 -2.014825 -0.664461 -0.801998 10 1 0 -2.582259 -1.187278 -1.565059 11 1 0 -0.957839 -2.413328 -0.097420 12 1 0 -0.945193 2.441307 0.038812 13 6 0 -0.785615 -0.796716 1.384536 14 1 0 -1.543496 -1.181914 2.098518 15 1 0 0.186431 -1.203394 1.728639 16 6 0 -0.773863 0.743507 1.426343 17 1 0 -1.513921 1.100848 2.172591 18 1 0 0.210240 1.115874 1.774990 19 8 0 1.671173 -1.184227 -0.151028 20 8 0 1.695542 1.144274 -0.082683 21 6 0 2.316843 -0.044376 0.475167 22 1 0 2.119236 -0.072806 1.554877 23 1 0 3.375120 -0.047012 0.181167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.158696 0.000000 3 C 2.885142 2.709391 0.000000 4 C 1.401378 2.909528 2.129835 0.000000 5 H 1.073244 2.368836 3.630650 2.264937 0.000000 6 H 2.263256 3.654648 2.358657 1.074139 2.835322 7 C 2.680530 1.390503 2.396953 3.022802 2.719964 8 H 3.339622 2.161652 3.382659 3.823280 3.031028 9 C 3.015139 2.396787 1.391833 2.665048 3.366016 10 H 3.812526 3.382268 2.162804 3.316808 4.021022 11 H 3.624129 3.788393 1.089843 2.517947 4.413882 12 H 2.553468 1.089351 3.786704 3.651988 2.421331 13 C 3.130747 2.539028 1.507607 2.767745 4.003094 14 H 4.209177 3.268866 2.129309 3.811439 5.024037 15 H 3.324023 3.310732 2.154812 2.798309 4.337539 16 C 2.770293 1.507180 2.539104 3.138772 3.417077 17 H 3.819263 2.130192 3.280634 4.218832 4.340702 18 H 2.783833 2.152644 3.299372 3.321574 3.485402 19 O 2.293309 3.785598 2.797900 1.413124 3.294653 20 O 1.411220 2.824820 3.755035 2.293156 2.058981 21 C 2.308536 3.729643 3.699103 2.309320 3.231828 22 H 2.997691 3.828354 3.800573 2.998212 3.957416 23 H 3.034661 4.707965 4.677886 3.036343 3.788924 6 7 8 9 10 6 H 0.000000 7 C 3.376168 0.000000 8 H 4.030795 1.085434 0.000000 9 C 2.712416 1.406086 2.165267 0.000000 10 H 3.011419 2.165608 2.497178 1.085164 0.000000 11 H 2.403508 3.391494 4.292719 2.161523 2.509164 12 H 4.438068 2.160892 2.509021 3.390703 4.291738 13 C 3.428019 2.910689 3.990572 2.511848 3.475713 14 H 4.343972 3.477494 4.491027 2.983773 3.807999 15 H 3.513887 3.848781 4.932721 3.397072 4.302831 16 C 4.017514 2.513482 3.477857 2.913394 3.993334 17 H 5.042159 2.997078 3.822081 3.495054 4.510753 18 H 4.339981 3.392800 4.300075 3.842053 4.925291 19 O 2.060081 4.200945 5.106475 3.778954 4.482318 20 O 3.292276 3.791060 4.503725 4.189960 5.092461 21 C 3.230821 4.570308 5.446904 4.558399 5.428623 22 H 3.958912 4.805810 5.767587 4.795349 5.751531 23 H 3.786601 5.525839 6.331447 5.513562 6.311885 11 12 13 14 15 11 H 0.000000 12 H 4.856562 0.000000 13 C 2.199838 3.510160 0.000000 14 H 2.584863 4.210473 1.110195 0.000000 15 H 2.471394 4.173719 1.108452 1.769157 0.000000 16 C 3.510172 2.199345 1.540835 2.179771 2.191796 17 H 4.220380 2.583272 2.179957 2.284155 2.897899 18 H 4.162402 2.471055 2.191388 2.908623 2.319853 19 O 2.902631 4.475031 2.922999 3.923590 2.395407 20 O 4.438150 2.944578 3.475099 4.545345 3.327138 21 C 4.082074 4.124306 3.319368 4.339525 2.730049 22 H 4.204345 4.243813 2.998536 3.865394 2.245921 23 H 4.944855 4.987695 4.395664 5.399724 3.728220 16 17 18 19 20 16 C 0.000000 17 H 1.110074 0.000000 18 H 1.108454 1.769476 0.000000 19 O 3.490338 4.556929 3.336815 0.000000 20 O 2.921598 3.922857 2.378630 2.329631 0.000000 21 C 3.328356 4.343678 2.733769 1.451988 1.452618 22 H 3.008806 3.867670 2.259575 2.084737 2.083844 23 H 4.403345 5.402414 3.729483 2.075343 2.075997 21 22 23 21 C 0.000000 22 H 1.098012 0.000000 23 H 1.098360 1.861448 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624123 0.681581 -1.013886 2 6 0 -1.113954 1.354244 0.075418 3 6 0 -1.071716 -1.354313 0.127741 4 6 0 0.629587 -0.719493 -0.985258 5 1 0 0.357653 1.383692 -1.780624 6 1 0 0.377901 -1.451113 -1.730351 7 6 0 -2.038916 0.673241 -0.708280 8 1 0 -2.648192 1.195626 -1.439076 9 6 0 -2.018064 -0.732435 -0.681514 10 1 0 -2.610568 -1.300807 -1.391072 11 1 0 -0.898811 -2.427987 0.056427 12 1 0 -0.966427 2.427095 -0.042532 13 6 0 -0.687481 -0.738167 1.448955 14 1 0 -1.404757 -1.099637 2.215367 15 1 0 0.306447 -1.112306 1.766434 16 6 0 -0.701269 0.802250 1.415785 17 1 0 -1.412492 1.184194 2.177720 18 1 0 0.291028 1.206534 1.699635 19 8 0 1.702637 -1.162232 -0.179365 20 8 0 1.688625 1.166916 -0.224691 21 6 0 2.355995 0.016863 0.360199 22 1 0 2.208767 0.038340 1.448083 23 1 0 3.399518 0.016281 0.017484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9017742 1.0992929 1.0240633 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4653095486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.025410 -0.003692 -0.007044 Ang= 3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.541127784402E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 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 -0.000261063 0.000056546 -0.000368016 2 6 0.000265181 -0.000388414 -0.000079922 3 6 0.000211035 -0.000080752 -0.000498776 4 6 -0.000733453 0.000220279 0.000310050 5 1 -0.000242580 -0.000147234 0.000109921 6 1 0.000103478 0.000222709 0.000001292 7 6 0.000504981 0.000025806 0.000014650 8 1 0.000069796 -0.000002125 -0.000056543 9 6 0.000065791 0.000020369 0.000162256 10 1 0.000022707 0.000004945 -0.000021475 11 1 -0.000223525 -0.000051079 0.000127048 12 1 -0.000006977 -0.000093244 -0.000095762 13 6 -0.000214589 -0.000040287 0.000242842 14 1 0.000008507 -0.000021948 0.000008662 15 1 -0.000049967 -0.000072158 0.000003999 16 6 -0.000229238 0.000094860 -0.000023378 17 1 0.000006531 0.000022454 -0.000024953 18 1 0.000073876 0.000155049 0.000208615 19 8 0.000120800 -0.000030288 0.000160212 20 8 0.000088416 0.000121795 0.000238452 21 6 0.000469561 0.000027125 -0.000233912 22 1 -0.000062844 -0.000066504 -0.000282978 23 1 0.000013575 0.000022095 0.000097715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733453 RMS 0.000197775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542859 RMS 0.000095909 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 --- -0.09803 0.00044 0.00106 0.00130 0.00190 Eigenvalues --- 0.00539 0.01037 0.01073 0.01103 0.01453 Eigenvalues --- 0.01518 0.01699 0.01788 0.02182 0.02228 Eigenvalues --- 0.02350 0.02433 0.02455 0.02598 0.03002 Eigenvalues --- 0.03127 0.03374 0.03709 0.03885 0.04105 Eigenvalues --- 0.04329 0.04384 0.04789 0.04992 0.05044 Eigenvalues --- 0.05314 0.05565 0.06152 0.07388 0.09076 Eigenvalues --- 0.10161 0.10258 0.10754 0.12987 0.14668 Eigenvalues --- 0.19271 0.19738 0.23047 0.23318 0.23650 Eigenvalues --- 0.24278 0.25753 0.26175 0.26281 0.26349 Eigenvalues --- 0.26559 0.26728 0.27450 0.27936 0.29121 Eigenvalues --- 0.31167 0.32220 0.32582 0.34373 0.41963 Eigenvalues --- 0.44610 0.49422 0.57857 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.59219 0.58152 -0.15784 0.14850 -0.14420 R9 D17 D15 D63 D21 1 -0.13691 -0.13651 0.13378 0.11060 -0.10931 RFO step: Lambda0=1.237214927D-06 Lambda=-4.96892879D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848802 RMS(Int)= 0.00004351 Iteration 2 RMS(Cart)= 0.00004102 RMS(Int)= 0.00002267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07934 -0.00054 0.00000 -0.02702 -0.02704 4.05230 R2 2.64822 -0.00022 0.00000 -0.00119 -0.00122 2.64700 R3 2.02814 -0.00013 0.00000 0.00022 0.00022 2.02835 R4 2.66682 0.00030 0.00000 0.00184 0.00184 2.66866 R5 2.62767 -0.00033 0.00000 0.00005 0.00005 2.62772 R6 2.05858 -0.00009 0.00000 0.00042 0.00042 2.05899 R7 2.84816 -0.00004 0.00000 -0.00017 -0.00016 2.84799 R8 4.02480 -0.00019 0.00000 0.02853 0.02853 4.05334 R9 2.63018 -0.00026 0.00000 -0.00207 -0.00204 2.62815 R10 2.05951 0.00000 0.00000 -0.00041 -0.00041 2.05910 R11 2.84896 0.00014 0.00000 -0.00040 -0.00039 2.84857 R12 2.02983 -0.00017 0.00000 -0.00107 -0.00107 2.02876 R13 2.67042 0.00020 0.00000 -0.00134 -0.00134 2.66908 R14 2.05117 0.00000 0.00000 -0.00011 -0.00011 2.05107 R15 2.65712 -0.00012 0.00000 0.00064 0.00067 2.65778 R16 2.05066 0.00000 0.00000 0.00028 0.00028 2.05094 R17 2.09796 0.00001 0.00000 0.00008 0.00008 2.09804 R18 2.09467 0.00006 0.00000 -0.00029 -0.00032 2.09435 R19 2.91176 0.00009 0.00000 0.00005 0.00000 2.91175 R20 4.24417 0.00021 0.00000 0.06309 0.06309 4.30727 R21 2.09774 -0.00001 0.00000 -0.00008 -0.00008 2.09765 R22 2.09467 0.00015 0.00000 0.00033 0.00032 2.09499 R23 4.26998 0.00009 0.00000 0.03086 0.03092 4.30090 R24 2.74386 -0.00005 0.00000 0.00053 0.00053 2.74439 R25 2.74505 0.00003 0.00000 -0.00014 -0.00015 2.74490 R26 2.07494 0.00000 0.00000 -0.00034 -0.00034 2.07460 R27 2.07560 -0.00001 0.00000 -0.00014 -0.00014 2.07546 A1 1.88007 -0.00003 0.00000 0.00107 0.00105 1.88112 A2 1.52753 -0.00003 0.00000 0.00151 0.00153 1.52905 A3 1.79054 -0.00002 0.00000 0.00264 0.00263 1.79316 A4 2.30449 -0.00002 0.00000 -0.00234 -0.00235 2.30214 A5 1.90654 0.00002 0.00000 -0.00060 -0.00059 1.90595 A6 1.94101 0.00004 0.00000 0.00025 0.00023 1.94125 A7 1.66953 -0.00018 0.00000 -0.00117 -0.00118 1.66835 A8 1.71450 -0.00007 0.00000 -0.00407 -0.00409 1.71041 A9 1.68522 0.00020 0.00000 0.01013 0.01014 1.69536 A10 2.10760 -0.00005 0.00000 -0.00191 -0.00190 2.10571 A11 2.09902 0.00007 0.00000 0.00023 0.00019 2.09921 A12 2.00414 0.00001 0.00000 -0.00019 -0.00018 2.00396 A13 1.67710 -0.00020 0.00000 -0.01010 -0.01007 1.66703 A14 1.70390 0.00018 0.00000 0.00819 0.00817 1.71208 A15 1.70376 0.00003 0.00000 -0.00361 -0.00361 1.70014 A16 2.10598 -0.00001 0.00000 0.00056 0.00058 2.10656 A17 2.09466 0.00003 0.00000 0.00211 0.00206 2.09672 A18 2.00373 -0.00002 0.00000 -0.00019 -0.00018 2.00356 A19 1.88132 0.00010 0.00000 -0.00060 -0.00063 1.88069 A20 2.29948 -0.00008 0.00000 0.00123 0.00121 2.30070 A21 1.90482 0.00000 0.00000 0.00124 0.00123 1.90605 A22 1.54310 -0.00005 0.00000 -0.00885 -0.00884 1.53426 A23 1.78765 0.00004 0.00000 0.00478 0.00479 1.79244 A24 1.93919 0.00003 0.00000 0.00089 0.00089 1.94008 A25 2.11431 -0.00007 0.00000 0.00005 0.00005 2.11437 A26 2.05897 0.00013 0.00000 -0.00003 -0.00004 2.05894 A27 2.09702 -0.00005 0.00000 -0.00013 -0.00013 2.09689 A28 2.05763 -0.00004 0.00000 0.00037 0.00040 2.05802 A29 2.11461 0.00002 0.00000 0.00026 0.00025 2.11486 A30 2.09794 0.00002 0.00000 -0.00079 -0.00080 2.09714 A31 1.88311 0.00003 0.00000 -0.00040 -0.00041 1.88270 A32 1.91940 -0.00006 0.00000 -0.00036 -0.00030 1.91911 A33 1.96864 -0.00003 0.00000 0.00073 0.00073 1.96938 A34 1.84596 0.00004 0.00000 0.00033 0.00032 1.84629 A35 1.91196 0.00001 0.00000 -0.00017 -0.00016 1.91180 A36 1.93011 0.00001 0.00000 -0.00017 -0.00023 1.92988 A37 2.14835 -0.00007 0.00000 -0.00305 -0.00307 2.14528 A38 1.96897 -0.00009 0.00000 -0.00043 -0.00040 1.96858 A39 1.88491 0.00009 0.00000 0.00025 0.00024 1.88514 A40 1.91694 -0.00006 0.00000 -0.00001 -0.00001 1.91694 A41 1.91233 -0.00001 0.00000 0.00015 0.00013 1.91247 A42 1.92955 0.00008 0.00000 0.00074 0.00069 1.93024 A43 1.84658 0.00000 0.00000 -0.00072 -0.00068 1.84590 A44 2.14445 -0.00012 0.00000 0.00553 0.00542 2.14988 A45 1.87464 0.00003 0.00000 -0.00012 -0.00013 1.87451 A46 1.87491 -0.00005 0.00000 -0.00023 -0.00024 1.87467 A47 1.86143 0.00000 0.00000 0.00017 0.00016 1.86159 A48 1.90046 -0.00012 0.00000 -0.00201 -0.00202 1.89844 A49 1.88718 0.00009 0.00000 0.00111 0.00111 1.88829 A50 1.89847 -0.00005 0.00000 0.00068 0.00067 1.89915 A51 1.88733 0.00006 0.00000 0.00064 0.00064 1.88797 A52 2.02255 0.00002 0.00000 -0.00052 -0.00051 2.02205 A53 1.08175 0.00005 0.00000 -0.01292 -0.01286 1.06889 A54 1.81727 0.00013 0.00000 -0.00158 -0.00163 1.81564 A55 1.80721 0.00007 0.00000 -0.00175 -0.00180 1.80540 D1 -1.00828 -0.00007 0.00000 -0.00577 -0.00576 -1.01403 D2 3.14128 0.00004 0.00000 -0.00268 -0.00269 3.13860 D3 1.11076 0.00001 0.00000 -0.00388 -0.00388 1.10688 D4 1.32372 -0.00010 0.00000 -0.00743 -0.00741 1.31631 D5 -0.80991 0.00001 0.00000 -0.00434 -0.00434 -0.81425 D6 -2.84043 -0.00003 0.00000 -0.00554 -0.00554 -2.84597 D7 -3.01889 -0.00007 0.00000 -0.00674 -0.00672 -3.02561 D8 1.13067 0.00004 0.00000 -0.00364 -0.00365 1.12702 D9 -0.89985 0.00000 0.00000 -0.00484 -0.00485 -0.90470 D10 -0.00712 0.00006 0.00000 0.00332 0.00334 -0.00378 D11 1.81371 0.00005 0.00000 -0.00945 -0.00944 1.80427 D12 -1.93607 -0.00003 0.00000 -0.00252 -0.00250 -1.93857 D13 -1.80685 0.00015 0.00000 0.00132 0.00134 -1.80552 D14 0.01398 0.00013 0.00000 -0.01144 -0.01144 0.00254 D15 2.54738 0.00005 0.00000 -0.00451 -0.00450 2.54288 D16 1.92538 0.00003 0.00000 0.00663 0.00662 1.93201 D17 -2.53697 0.00002 0.00000 -0.00614 -0.00615 -2.54312 D18 -0.00357 -0.00007 0.00000 0.00079 0.00079 -0.00278 D19 1.95400 0.00004 0.00000 0.00538 0.00536 1.95936 D20 -0.03734 0.00008 0.00000 0.00314 0.00314 -0.03419 D21 -2.71924 0.00001 0.00000 0.00814 0.00814 -2.71110 D22 -1.82137 0.00016 0.00000 0.01276 0.01277 -1.80860 D23 1.14867 0.00020 0.00000 0.01200 0.01201 1.16068 D24 -0.02218 -0.00005 0.00000 0.00672 0.00672 -0.01546 D25 2.94786 -0.00001 0.00000 0.00596 0.00596 2.95382 D26 2.69920 0.00002 0.00000 0.00150 0.00150 2.70070 D27 -0.61395 0.00006 0.00000 0.00075 0.00075 -0.61320 D28 -1.17609 0.00001 0.00000 -0.00221 -0.00222 -1.17831 D29 2.99096 0.00002 0.00000 -0.00229 -0.00229 2.98867 D30 0.98503 0.00001 0.00000 -0.00156 -0.00161 0.98342 D31 0.57767 -0.00006 0.00000 0.00269 0.00269 0.58036 D32 -1.53847 -0.00005 0.00000 0.00261 0.00261 -1.53586 D33 2.73879 -0.00006 0.00000 0.00333 0.00329 2.74209 D34 -2.96052 -0.00001 0.00000 -0.00264 -0.00264 -2.96316 D35 1.20653 0.00000 0.00000 -0.00272 -0.00272 1.20381 D36 -0.79939 -0.00001 0.00000 -0.00200 -0.00204 -0.80143 D37 1.02231 -0.00002 0.00000 -0.00143 -0.00140 1.02091 D38 -1.31097 0.00006 0.00000 0.00109 0.00109 -1.30987 D39 3.03016 0.00004 0.00000 0.00191 0.00193 3.03209 D40 -3.12940 -0.00003 0.00000 -0.00141 -0.00140 -3.13080 D41 0.82051 0.00005 0.00000 0.00111 0.00109 0.82161 D42 -1.12155 0.00002 0.00000 0.00193 0.00193 -1.11962 D43 -1.09747 -0.00001 0.00000 -0.00061 -0.00061 -1.09809 D44 2.85244 0.00007 0.00000 0.00190 0.00188 2.85432 D45 0.91038 0.00004 0.00000 0.00272 0.00272 0.91310 D46 -1.16649 0.00007 0.00000 0.00561 0.00561 -1.16088 D47 1.80282 0.00003 0.00000 0.00452 0.00452 1.80734 D48 -2.95749 -0.00001 0.00000 0.00213 0.00213 -2.95536 D49 0.01181 -0.00005 0.00000 0.00104 0.00104 0.01285 D50 0.62163 -0.00001 0.00000 -0.00436 -0.00436 0.61727 D51 -2.69225 -0.00005 0.00000 -0.00545 -0.00545 -2.69770 D52 -2.99533 -0.00013 0.00000 -0.00612 -0.00611 -3.00143 D53 -0.98983 -0.00009 0.00000 -0.00614 -0.00610 -0.99593 D54 1.17364 -0.00014 0.00000 -0.00610 -0.00609 1.16754 D55 1.51479 0.00008 0.00000 0.00751 0.00751 1.52230 D56 -2.76290 0.00012 0.00000 0.00749 0.00752 -2.75538 D57 -0.59944 0.00007 0.00000 0.00753 0.00752 -0.59191 D58 -1.21365 0.00008 0.00000 0.00124 0.00125 -1.21240 D59 0.79185 0.00012 0.00000 0.00123 0.00125 0.79310 D60 2.95531 0.00007 0.00000 0.00127 0.00126 2.95657 D61 0.04302 0.00003 0.00000 -0.00441 -0.00441 0.03861 D62 -1.94765 -0.00010 0.00000 -0.00651 -0.00649 -1.95414 D63 2.71006 -0.00008 0.00000 0.00109 0.00110 2.71116 D64 -0.00062 -0.00007 0.00000 0.00009 0.00010 -0.00052 D65 -2.97164 -0.00003 0.00000 0.00107 0.00107 -2.97057 D66 2.97118 -0.00003 0.00000 -0.00064 -0.00063 2.97055 D67 0.00016 0.00001 0.00000 0.00034 0.00034 0.00050 D68 1.71677 -0.00008 0.00000 -0.00364 -0.00362 1.71316 D69 -2.53743 -0.00005 0.00000 -0.00411 -0.00406 -2.54150 D70 -0.46892 0.00000 0.00000 -0.00420 -0.00418 -0.47310 D71 0.01364 -0.00003 0.00000 -0.00653 -0.00651 0.00713 D72 2.11413 0.00001 0.00000 -0.00639 -0.00638 2.10775 D73 -2.14051 0.00005 0.00000 -0.00675 -0.00673 -2.14724 D74 -2.08409 -0.00006 0.00000 -0.00638 -0.00637 -2.09046 D75 0.01640 -0.00001 0.00000 -0.00625 -0.00624 0.01016 D76 2.04494 0.00002 0.00000 -0.00661 -0.00659 2.03835 D77 2.17120 -0.00013 0.00000 -0.00659 -0.00654 2.16466 D78 -2.01150 -0.00008 0.00000 -0.00645 -0.00641 -2.01791 D79 0.01704 -0.00004 0.00000 -0.00681 -0.00676 0.01028 D80 0.50533 0.00004 0.00000 0.00830 0.00827 0.51361 D81 -1.20561 0.00002 0.00000 0.01183 0.01180 -1.19381 D82 -1.74713 0.00018 0.00000 0.02162 0.02167 -1.72547 D83 0.43682 0.00007 0.00000 0.02158 0.02164 0.45846 D84 2.50585 0.00010 0.00000 0.02173 0.02176 2.52761 D85 -0.49104 -0.00004 0.00000 -0.01627 -0.01628 -0.50731 D86 1.23649 0.00008 0.00000 -0.01927 -0.01927 1.21722 D87 -0.06462 0.00002 0.00000 0.00621 0.00621 -0.05841 D88 1.98123 -0.00010 0.00000 0.00607 0.00605 1.98729 D89 -2.09077 -0.00009 0.00000 0.00483 0.00483 -2.08594 D90 0.06251 -0.00007 0.00000 -0.00575 -0.00575 0.05676 D91 -1.98466 0.00010 0.00000 -0.00382 -0.00381 -1.98847 D92 2.08856 0.00007 0.00000 -0.00406 -0.00405 2.08451 D93 -0.45679 0.00006 0.00000 -0.00646 -0.00642 -0.46321 D94 -1.57458 -0.00003 0.00000 0.00751 0.00749 -1.56709 D95 1.56538 -0.00003 0.00000 -0.00699 -0.00696 1.55841 D96 0.44758 -0.00012 0.00000 0.00698 0.00695 0.45453 D97 -2.58798 0.00002 0.00000 -0.00598 -0.00594 -2.59392 D98 2.57741 -0.00006 0.00000 0.00800 0.00797 2.58538 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.036400 0.001800 NO RMS Displacement 0.008490 0.001200 NO Predicted change in Energy=-2.452673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658183 0.720548 -0.939258 2 6 0 -1.106484 1.361467 0.096872 3 6 0 -1.128098 -1.347176 0.024588 4 6 0 0.645374 -0.679526 -0.980291 5 1 0 0.436029 1.461589 -1.683302 6 1 0 0.411724 -1.370492 -1.768033 7 6 0 -2.003049 0.739596 -0.765117 8 1 0 -2.560071 1.309186 -1.502231 9 6 0 -2.014796 -0.666292 -0.802676 10 1 0 -2.580429 -1.186542 -1.569029 11 1 0 -0.973882 -2.419895 -0.088468 12 1 0 -0.934545 2.435826 0.038943 13 6 0 -0.795392 -0.801077 1.389627 14 1 0 -1.555400 -1.182228 2.103586 15 1 0 0.174776 -1.210842 1.734812 16 6 0 -0.777603 0.739138 1.429491 17 1 0 -1.521325 1.100638 2.170005 18 1 0 0.205341 1.108701 1.784860 19 8 0 1.676746 -1.178095 -0.154084 20 8 0 1.695587 1.150676 -0.083058 21 6 0 2.325903 -0.036902 0.466690 22 1 0 2.138498 -0.068862 1.547936 23 1 0 3.381474 -0.036022 0.163370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144386 0.000000 3 C 2.897461 2.709694 0.000000 4 C 1.400733 2.897402 2.144934 0.000000 5 H 1.073358 2.357623 3.640404 2.263277 0.000000 6 H 2.262755 3.639564 2.363278 1.073575 2.833453 7 C 2.666991 1.390532 2.396621 3.012366 2.704337 8 H 3.319728 2.161661 3.382009 3.808185 3.005433 9 C 3.014432 2.397087 1.390756 2.666126 3.363023 10 H 3.810802 3.382321 2.162102 3.318054 4.015555 11 H 3.640036 3.788223 1.089628 2.538941 4.426880 12 H 2.536896 1.089571 3.787978 3.638736 2.407019 13 C 3.138778 2.538620 1.507398 2.776165 4.009856 14 H 4.216563 3.270904 2.128856 3.821833 5.029520 15 H 3.333856 3.307756 2.154283 2.806340 4.346682 16 C 2.769981 1.507093 2.539548 3.137597 3.418233 17 H 3.816051 2.130259 3.278603 4.217574 4.336991 18 H 2.788646 2.152691 3.302718 3.322264 3.493693 19 O 2.293211 3.776073 2.815611 1.412416 3.293300 20 O 1.412195 2.815743 3.771479 2.292949 2.060081 21 C 2.309049 3.724712 3.720537 2.308873 3.231031 22 H 3.000106 3.831623 3.824307 2.999043 3.959997 23 H 3.033891 4.700974 4.698364 3.034518 3.785324 6 7 8 9 10 6 H 0.000000 7 C 3.359976 0.000000 8 H 4.010349 1.085378 0.000000 9 C 2.704776 1.406439 2.165460 0.000000 10 H 3.004401 2.165560 2.496705 1.085310 0.000000 11 H 2.417041 3.391079 4.291942 2.160721 2.508827 12 H 4.423309 2.159956 2.507363 3.390930 4.291394 13 C 3.428145 2.911190 3.991258 2.512231 3.476864 14 H 4.346775 3.481846 4.496490 2.987238 3.812978 15 H 3.514478 3.846658 4.930353 3.395528 4.301989 16 C 4.011134 2.513567 3.478094 2.913494 3.993688 17 H 5.035008 2.996222 3.822015 3.493192 4.509243 18 H 4.337285 3.393465 4.300310 3.843820 4.927193 19 O 2.059642 4.194257 5.094575 3.782869 4.486166 20 O 3.292982 3.783397 4.488853 4.193586 5.094606 21 C 3.230561 4.567288 5.437035 4.566080 5.434880 22 H 3.958742 4.812092 5.768803 4.809590 5.764803 23 H 3.785570 5.518764 6.315518 5.518171 6.314205 11 12 13 14 15 11 H 0.000000 12 H 4.857551 0.000000 13 C 2.199362 3.510164 0.000000 14 H 2.583618 4.211713 1.110237 0.000000 15 H 2.470946 4.171901 1.108281 1.769272 0.000000 16 C 3.510300 2.199319 1.540833 2.179683 2.191499 17 H 4.218358 2.582337 2.180020 2.284086 2.899844 18 H 4.165442 2.471605 2.192014 2.906914 2.320284 19 O 2.927832 4.462794 2.938819 3.942570 2.413486 20 O 4.458147 2.929862 3.490432 4.559909 3.345786 21 C 4.107972 4.114350 3.343390 4.365285 2.759278 22 H 4.229903 4.241948 3.028022 3.897847 2.279308 23 H 4.971458 4.975292 4.419867 5.426873 3.759327 16 17 18 19 20 16 C 0.000000 17 H 1.110030 0.000000 18 H 1.108622 1.769118 0.000000 19 O 3.493898 4.563078 3.339757 0.000000 20 O 2.928111 3.927763 2.389919 2.329931 0.000000 21 C 3.340804 4.358491 2.747137 1.452269 1.452537 22 H 3.028290 3.892173 2.275936 2.083383 2.084127 23 H 4.416090 5.418119 3.745322 2.076344 2.076341 21 22 23 21 C 0.000000 22 H 1.097832 0.000000 23 H 1.098286 1.860937 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628711 0.697202 -0.996691 2 6 0 -1.096641 1.354914 0.093707 3 6 0 -1.092957 -1.354739 0.108153 4 6 0 0.628823 -0.703526 -0.992818 5 1 0 0.367188 1.411956 -1.753545 6 1 0 0.368945 -1.421490 -1.747507 7 6 0 -2.022691 0.697591 -0.708749 8 1 0 -2.616665 1.238162 -1.438832 9 6 0 -2.021309 -0.708828 -0.701269 10 1 0 -2.613721 -1.258507 -1.425698 11 1 0 -0.932491 -2.429082 0.022553 12 1 0 -0.938600 2.428385 -0.005537 13 6 0 -0.707910 -0.762153 1.439629 14 1 0 -1.432652 -1.127124 2.197369 15 1 0 0.280373 -1.151790 1.755488 16 6 0 -0.704565 0.778646 1.429941 17 1 0 -1.419680 1.156914 2.190001 18 1 0 0.288755 1.168346 1.730762 19 8 0 1.699754 -1.165941 -0.196453 20 8 0 1.697224 1.163986 -0.200017 21 6 0 2.362879 0.000430 0.359362 22 1 0 2.222237 0.001444 1.448147 23 1 0 3.404444 0.001198 0.010971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8996935 1.0971006 1.0226910 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3250157656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008532 0.001668 0.003132 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.542791803952E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 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 0.000033807 -0.000058174 -0.000138472 2 6 -0.000095689 0.000103709 -0.000114134 3 6 -0.000206150 0.000010630 -0.000118697 4 6 0.000160226 -0.000113190 -0.000071501 5 1 0.000110479 -0.000007908 -0.000091660 6 1 -0.000071447 0.000010052 0.000077101 7 6 -0.000208964 -0.000036801 0.000086335 8 1 0.000014063 -0.000012126 -0.000007842 9 6 0.000093086 -0.000010051 0.000087639 10 1 0.000020655 0.000002474 -0.000008714 11 1 0.000068375 0.000058708 -0.000056007 12 1 -0.000035906 0.000054990 0.000069833 13 6 0.000053554 -0.000036606 0.000010093 14 1 0.000029507 -0.000027988 0.000034000 15 1 0.000110871 -0.000037088 -0.000051350 16 6 0.000015768 0.000006119 0.000038117 17 1 -0.000036535 0.000019809 -0.000034519 18 1 0.000045751 0.000005062 0.000119673 19 8 -0.000141883 0.000020314 0.000157194 20 8 0.000080364 0.000011332 0.000175288 21 6 0.000058454 -0.000016541 0.000021910 22 1 -0.000090637 0.000063624 -0.000203432 23 1 -0.000007748 -0.000010349 0.000019145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208964 RMS 0.000082046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265492 RMS 0.000042411 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09797 0.00003 0.00052 0.00117 0.00264 Eigenvalues --- 0.00549 0.01037 0.01076 0.01109 0.01451 Eigenvalues --- 0.01530 0.01700 0.01798 0.02209 0.02229 Eigenvalues --- 0.02402 0.02433 0.02511 0.02597 0.03002 Eigenvalues --- 0.03126 0.03380 0.03708 0.03884 0.04115 Eigenvalues --- 0.04328 0.04391 0.04789 0.05035 0.05076 Eigenvalues --- 0.05314 0.05583 0.06150 0.07388 0.09077 Eigenvalues --- 0.10161 0.10261 0.10757 0.12987 0.14667 Eigenvalues --- 0.19272 0.19753 0.23048 0.23322 0.23654 Eigenvalues --- 0.24277 0.25751 0.26175 0.26283 0.26348 Eigenvalues --- 0.26559 0.26729 0.27451 0.27937 0.29125 Eigenvalues --- 0.31163 0.32224 0.32584 0.34377 0.41964 Eigenvalues --- 0.44618 0.49425 0.57861 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.58821 0.58384 -0.15818 0.14867 -0.14393 D17 R9 D15 D63 D21 1 -0.13788 -0.13692 0.13416 0.11033 -0.10886 RFO step: Lambda0=2.062463437D-07 Lambda=-5.20729866D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.03323134 RMS(Int)= 0.00199182 Iteration 2 RMS(Cart)= 0.00169317 RMS(Int)= 0.00066851 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00066851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05230 0.00027 0.00000 -0.06679 -0.06726 3.98504 R2 2.64700 0.00002 0.00000 0.00089 0.00046 2.64746 R3 2.02835 0.00004 0.00000 0.00379 0.00379 2.03214 R4 2.66866 0.00010 0.00000 0.00578 0.00552 2.67418 R5 2.62772 0.00007 0.00000 0.00722 0.00770 2.63543 R6 2.05899 0.00004 0.00000 0.00112 0.00112 2.06011 R7 2.84799 0.00009 0.00000 0.00364 0.00343 2.85143 R8 4.05334 -0.00005 0.00000 0.04825 0.04827 4.10161 R9 2.62815 -0.00008 0.00000 -0.00103 -0.00078 2.62736 R10 2.05910 -0.00004 0.00000 -0.00203 -0.00203 2.05707 R11 2.84857 0.00002 0.00000 -0.00428 -0.00522 2.84335 R12 2.02876 -0.00005 0.00000 -0.00263 -0.00263 2.02614 R13 2.66908 0.00000 0.00000 -0.00504 -0.00419 2.66489 R14 2.05107 -0.00001 0.00000 -0.00114 -0.00114 2.04992 R15 2.65778 0.00001 0.00000 -0.00099 -0.00021 2.65757 R16 2.05094 -0.00001 0.00000 0.00078 0.00078 2.05171 R17 2.09804 0.00001 0.00000 -0.00076 -0.00076 2.09728 R18 2.09435 0.00001 0.00000 -0.00002 -0.00144 2.09291 R19 2.91175 0.00006 0.00000 -0.00099 -0.00215 2.90961 R20 4.30727 -0.00007 0.00000 0.22622 0.22547 4.53274 R21 2.09765 0.00001 0.00000 0.00131 0.00131 2.09896 R22 2.09499 0.00007 0.00000 -0.00346 -0.00298 2.09201 R23 4.30090 -0.00001 0.00000 0.08998 0.09138 4.39227 R24 2.74439 0.00002 0.00000 0.00327 0.00410 2.74849 R25 2.74490 -0.00004 0.00000 -0.00322 -0.00351 2.74139 R26 2.07460 -0.00019 0.00000 -0.00301 -0.00217 2.07243 R27 2.07546 -0.00001 0.00000 0.00253 0.00253 2.07799 A1 1.88112 -0.00006 0.00000 0.00278 0.00226 1.88339 A2 1.52905 0.00008 0.00000 0.04122 0.04190 1.57095 A3 1.79316 0.00001 0.00000 -0.01061 -0.01079 1.78237 A4 2.30214 -0.00003 0.00000 -0.01127 -0.01178 2.29036 A5 1.90595 0.00001 0.00000 -0.00241 -0.00242 1.90354 A6 1.94125 0.00001 0.00000 -0.00732 -0.00756 1.93368 A7 1.66835 0.00005 0.00000 0.01601 0.01696 1.68531 A8 1.71041 0.00004 0.00000 -0.00748 -0.00749 1.70291 A9 1.69536 -0.00006 0.00000 0.02715 0.02606 1.72142 A10 2.10571 0.00003 0.00000 0.00273 0.00260 2.10831 A11 2.09921 -0.00003 0.00000 -0.01553 -0.01616 2.08305 A12 2.00396 -0.00002 0.00000 -0.00183 -0.00165 2.00231 A13 1.66703 0.00008 0.00000 0.00941 0.01009 1.67712 A14 1.71208 -0.00006 0.00000 -0.00651 -0.00622 1.70586 A15 1.70014 -0.00004 0.00000 -0.03685 -0.03801 1.66213 A16 2.10656 0.00001 0.00000 0.00285 0.00302 2.10958 A17 2.09672 0.00000 0.00000 0.00662 0.00641 2.10313 A18 2.00356 -0.00001 0.00000 0.00406 0.00355 2.00711 A19 1.88069 0.00005 0.00000 -0.00177 -0.00222 1.87847 A20 2.30070 0.00000 0.00000 0.01340 0.01276 2.31346 A21 1.90605 -0.00001 0.00000 0.00309 0.00257 1.90862 A22 1.53426 -0.00006 0.00000 -0.03902 -0.03849 1.49577 A23 1.79244 -0.00003 0.00000 0.00141 0.00157 1.79402 A24 1.94008 0.00003 0.00000 0.00708 0.00724 1.94732 A25 2.11437 0.00002 0.00000 0.00129 0.00131 2.11567 A26 2.05894 -0.00003 0.00000 -0.00508 -0.00520 2.05374 A27 2.09689 0.00000 0.00000 0.00284 0.00289 2.09978 A28 2.05802 0.00005 0.00000 0.00366 0.00331 2.06133 A29 2.11486 -0.00003 0.00000 -0.00205 -0.00185 2.11301 A30 2.09714 -0.00002 0.00000 -0.00100 -0.00085 2.09630 A31 1.88270 -0.00001 0.00000 0.00693 0.00724 1.88994 A32 1.91911 0.00001 0.00000 -0.00512 -0.00517 1.91394 A33 1.96938 0.00000 0.00000 -0.00215 -0.00203 1.96735 A34 1.84629 -0.00001 0.00000 -0.00107 -0.00096 1.84532 A35 1.91180 0.00001 0.00000 0.00143 0.00149 1.91329 A36 1.92988 0.00000 0.00000 0.00027 -0.00029 1.92959 A37 2.14528 0.00001 0.00000 0.00782 0.00657 2.15185 A38 1.96858 -0.00002 0.00000 0.00230 0.00202 1.97059 A39 1.88514 -0.00002 0.00000 -0.00858 -0.00807 1.87707 A40 1.91694 0.00003 0.00000 0.01132 0.01110 1.92804 A41 1.91247 0.00002 0.00000 -0.00186 -0.00215 1.91031 A42 1.93024 -0.00001 0.00000 -0.00330 -0.00368 1.92655 A43 1.84590 0.00000 0.00000 -0.00026 0.00047 1.84637 A44 2.14988 -0.00003 0.00000 0.03630 0.03352 2.18340 A45 1.87451 0.00000 0.00000 0.00131 -0.00024 1.87427 A46 1.87467 -0.00003 0.00000 0.00098 0.00068 1.87535 A47 1.86159 0.00004 0.00000 0.00162 0.00090 1.86249 A48 1.89844 -0.00005 0.00000 0.00907 0.01009 1.90853 A49 1.88829 0.00004 0.00000 -0.00453 -0.00444 1.88385 A50 1.89915 0.00001 0.00000 0.00427 0.00339 1.90254 A51 1.88797 -0.00001 0.00000 -0.00148 -0.00130 1.88667 A52 2.02205 -0.00002 0.00000 -0.00831 -0.00815 2.01390 A53 1.06889 0.00003 0.00000 -0.04591 -0.04467 1.02422 A54 1.81564 0.00002 0.00000 -0.10225 -0.10124 1.71440 A55 1.80540 0.00006 0.00000 -0.01251 -0.01669 1.78871 D1 -1.01403 0.00004 0.00000 -0.03857 -0.03890 -1.05293 D2 3.13860 -0.00001 0.00000 -0.04350 -0.04387 3.09472 D3 1.10688 0.00001 0.00000 -0.04599 -0.04628 1.06060 D4 1.31631 0.00003 0.00000 -0.03345 -0.03326 1.28305 D5 -0.81425 -0.00002 0.00000 -0.03837 -0.03823 -0.85248 D6 -2.84597 0.00000 0.00000 -0.04086 -0.04063 -2.88660 D7 -3.02561 0.00006 0.00000 -0.03208 -0.03213 -3.05774 D8 1.12702 0.00000 0.00000 -0.03701 -0.03711 1.08991 D9 -0.90470 0.00002 0.00000 -0.03950 -0.03951 -0.94421 D10 -0.00378 0.00001 0.00000 0.04760 0.04786 0.04407 D11 1.80427 -0.00002 0.00000 -0.00339 -0.00340 1.80088 D12 -1.93857 0.00002 0.00000 0.04537 0.04591 -1.89266 D13 -1.80552 -0.00003 0.00000 -0.00878 -0.00857 -1.81408 D14 0.00254 -0.00006 0.00000 -0.05977 -0.05982 -0.05728 D15 2.54288 -0.00002 0.00000 -0.01101 -0.01052 2.53237 D16 1.93201 -0.00001 0.00000 0.03551 0.03531 1.96731 D17 -2.54312 -0.00004 0.00000 -0.01548 -0.01595 -2.55907 D18 -0.00278 0.00000 0.00000 0.03328 0.03336 0.03058 D19 1.95936 -0.00003 0.00000 0.01145 0.01077 1.97013 D20 -0.03419 0.00003 0.00000 0.01441 0.01433 -0.01986 D21 -2.71110 0.00006 0.00000 0.05079 0.05065 -2.66045 D22 -1.80860 -0.00004 0.00000 0.01435 0.01378 -1.79483 D23 1.16068 -0.00008 0.00000 0.00834 0.00762 1.16829 D24 -0.01546 0.00005 0.00000 0.01620 0.01625 0.00079 D25 2.95382 0.00001 0.00000 0.01018 0.01009 2.96391 D26 2.70070 0.00001 0.00000 -0.02410 -0.02342 2.67729 D27 -0.61320 -0.00003 0.00000 -0.03011 -0.02958 -0.64278 D28 -1.17831 0.00000 0.00000 0.02324 0.02292 -1.15539 D29 2.98867 0.00000 0.00000 0.03002 0.02988 3.01855 D30 0.98342 0.00000 0.00000 0.02907 0.02797 1.01139 D31 0.58036 0.00001 0.00000 0.05525 0.05475 0.63511 D32 -1.53586 0.00002 0.00000 0.06203 0.06172 -1.47414 D33 2.74209 0.00001 0.00000 0.06108 0.05981 2.80189 D34 -2.96316 -0.00001 0.00000 0.01849 0.01867 -2.94449 D35 1.20381 -0.00001 0.00000 0.02527 0.02563 1.22945 D36 -0.80143 -0.00002 0.00000 0.02433 0.02372 -0.77771 D37 1.02091 -0.00004 0.00000 -0.04837 -0.04874 0.97217 D38 -1.30987 -0.00002 0.00000 -0.04651 -0.04706 -1.35693 D39 3.03209 -0.00004 0.00000 -0.04496 -0.04602 2.98607 D40 -3.13080 -0.00002 0.00000 -0.04461 -0.04461 3.10777 D41 0.82161 -0.00001 0.00000 -0.04275 -0.04293 0.77868 D42 -1.11962 -0.00002 0.00000 -0.04120 -0.04189 -1.16151 D43 -1.09809 -0.00005 0.00000 -0.05006 -0.05014 -1.14822 D44 2.85432 -0.00004 0.00000 -0.04820 -0.04845 2.80587 D45 0.91310 -0.00005 0.00000 -0.04665 -0.04742 0.86568 D46 -1.16088 0.00000 0.00000 0.02457 0.02523 -1.13565 D47 1.80734 -0.00001 0.00000 0.02845 0.02916 1.83650 D48 -2.95536 0.00002 0.00000 0.02570 0.02550 -2.92987 D49 0.01285 0.00001 0.00000 0.02957 0.02943 0.04229 D50 0.61727 0.00000 0.00000 -0.01157 -0.01198 0.60529 D51 -2.69770 -0.00001 0.00000 -0.00769 -0.00805 -2.70574 D52 -3.00143 0.00007 0.00000 0.03264 0.03272 -2.96871 D53 -0.99593 0.00005 0.00000 0.03249 0.03283 -0.96310 D54 1.16754 0.00006 0.00000 0.02744 0.02715 1.19469 D55 1.52230 0.00000 0.00000 0.04260 0.04280 1.56510 D56 -2.75538 -0.00002 0.00000 0.04246 0.04290 -2.71248 D57 -0.59191 0.00000 0.00000 0.03741 0.03722 -0.55469 D58 -1.21240 -0.00002 0.00000 0.00776 0.00758 -1.20482 D59 0.79310 -0.00004 0.00000 0.00762 0.00769 0.80079 D60 2.95657 -0.00003 0.00000 0.00257 0.00201 2.95858 D61 0.03861 -0.00003 0.00000 -0.06735 -0.06730 -0.02869 D62 -1.95414 -0.00008 0.00000 -0.06727 -0.06659 -2.02073 D63 2.71116 -0.00001 0.00000 -0.02664 -0.02660 2.68456 D64 -0.00052 0.00003 0.00000 0.01100 0.01127 0.01075 D65 -2.97057 0.00004 0.00000 0.00728 0.00748 -2.96309 D66 2.97055 -0.00001 0.00000 0.00490 0.00501 2.97556 D67 0.00050 0.00000 0.00000 0.00118 0.00123 0.00173 D68 1.71316 0.00001 0.00000 0.05689 0.05642 1.76958 D69 -2.54150 0.00000 0.00000 0.06190 0.06183 -2.47967 D70 -0.47310 0.00000 0.00000 0.06313 0.06290 -0.41020 D71 0.00713 -0.00001 0.00000 -0.05574 -0.05550 -0.04837 D72 2.10775 -0.00003 0.00000 -0.06640 -0.06590 2.04185 D73 -2.14724 -0.00003 0.00000 -0.06973 -0.06873 -2.21597 D74 -2.09046 0.00000 0.00000 -0.06411 -0.06439 -2.15485 D75 0.01016 -0.00003 0.00000 -0.07476 -0.07479 -0.06463 D76 2.03835 -0.00003 0.00000 -0.07810 -0.07761 1.96074 D77 2.16466 0.00001 0.00000 -0.06381 -0.06394 2.10072 D78 -2.01791 -0.00002 0.00000 -0.07446 -0.07433 -2.09225 D79 0.01028 -0.00002 0.00000 -0.07780 -0.07716 -0.06688 D80 0.51361 0.00001 0.00000 -0.02772 -0.02761 0.48600 D81 -1.19381 -0.00006 0.00000 -0.05829 -0.05951 -1.25332 D82 -1.72547 0.00001 0.00000 0.08096 0.08277 -1.64270 D83 0.45846 0.00000 0.00000 0.08966 0.09071 0.54917 D84 2.52761 0.00002 0.00000 0.08556 0.08649 2.61410 D85 -0.50731 0.00000 0.00000 -0.04287 -0.04359 -0.55091 D86 1.21722 -0.00001 0.00000 -0.16132 -0.16047 1.05675 D87 -0.05841 0.00005 0.00000 0.07453 0.07443 0.01602 D88 1.98729 0.00005 0.00000 0.08505 0.08414 2.07143 D89 -2.08594 0.00002 0.00000 0.07767 0.07767 -2.00828 D90 0.05676 -0.00005 0.00000 -0.05477 -0.05459 0.00217 D91 -1.98847 -0.00001 0.00000 -0.06847 -0.06871 -2.05718 D92 2.08451 0.00001 0.00000 -0.05994 -0.05993 2.02458 D93 -0.46321 0.00006 0.00000 0.01046 0.01180 -0.45141 D94 -1.56709 0.00001 0.00000 0.07471 0.07527 -1.49182 D95 1.55841 0.00007 0.00000 0.01963 0.02030 1.57871 D96 0.45453 0.00003 0.00000 0.08388 0.08378 0.53831 D97 -2.59392 0.00006 0.00000 0.01516 0.01551 -2.57841 D98 2.58538 0.00001 0.00000 0.07941 0.07899 2.66437 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.162172 0.001800 NO RMS Displacement 0.034054 0.001200 NO Predicted change in Energy=-3.330387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653252 0.714446 -0.938862 2 6 0 -1.074260 1.351395 0.089246 3 6 0 -1.167567 -1.355078 0.018827 4 6 0 0.655692 -0.686481 -0.950538 5 1 0 0.453903 1.429337 -1.717063 6 1 0 0.419955 -1.405654 -1.710012 7 6 0 -1.998705 0.753295 -0.766680 8 1 0 -2.547225 1.336987 -1.498227 9 6 0 -2.039153 -0.651924 -0.805163 10 1 0 -2.619427 -1.159359 -1.569742 11 1 0 -1.018152 -2.425569 -0.110298 12 1 0 -0.882281 2.423489 0.042192 13 6 0 -0.803939 -0.821679 1.377943 14 1 0 -1.538957 -1.210822 2.112819 15 1 0 0.177000 -1.231253 1.688759 16 6 0 -0.787746 0.717118 1.428057 17 1 0 -1.563128 1.072223 2.139666 18 1 0 0.178164 1.079690 1.829433 19 8 0 1.661939 -1.159369 -0.083063 20 8 0 1.689483 1.171419 -0.090362 21 6 0 2.343365 0.002210 0.466287 22 1 0 2.224316 0.011480 1.556451 23 1 0 3.382034 -0.012486 0.105562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108793 0.000000 3 C 2.918130 2.708997 0.000000 4 C 1.400978 2.868244 2.170476 0.000000 5 H 1.075364 2.367300 3.659979 2.259418 0.000000 6 H 2.268022 3.615429 2.347695 1.072186 2.835203 7 C 2.657825 1.394608 2.398552 3.025324 2.715796 8 H 3.308097 2.165619 3.384099 3.827933 3.010513 9 C 3.022232 2.396722 1.390341 2.698985 3.373209 10 H 3.823557 3.382849 2.160961 3.366517 4.020996 11 H 3.652369 3.782648 1.088554 2.555813 4.428198 12 H 2.498231 1.090163 3.789394 3.608711 2.422541 13 C 3.138577 2.540878 1.504638 2.751477 4.028437 14 H 4.221989 3.297840 2.131559 3.804678 5.060626 15 H 3.304081 3.285447 2.147526 2.737117 4.330709 16 C 2.771062 1.508910 2.534599 3.116299 3.455536 17 H 3.810207 2.126299 3.247494 4.191129 4.366956 18 H 2.832413 2.161166 3.319244 3.328007 3.574342 19 O 2.293692 3.717581 2.838096 1.410201 3.291004 20 O 1.415115 2.775414 3.815474 2.293561 2.058965 21 C 2.310455 3.693592 3.790659 2.308664 3.220835 22 H 3.031334 3.850801 3.966944 3.038540 3.982534 23 H 3.010897 4.660364 4.744360 3.000426 3.738284 6 7 8 9 10 6 H 0.000000 7 C 3.376515 0.000000 8 H 4.046121 1.084772 0.000000 9 C 2.726550 1.406328 2.166620 0.000000 10 H 3.052570 2.165283 2.498414 1.085720 0.000000 11 H 2.380644 3.390797 4.291997 2.161273 2.509451 12 H 4.407763 2.165693 2.515038 3.393307 4.295673 13 C 3.372597 2.916748 3.996403 2.514065 3.478343 14 H 4.299923 3.515771 4.532945 3.012837 3.838140 15 H 3.411904 3.834229 4.916721 3.386238 4.294531 16 C 3.976453 2.506911 3.470323 2.903027 3.982841 17 H 4.989240 2.956060 3.777938 3.445475 4.455943 18 H 4.331636 3.403689 4.308976 3.854359 4.939053 19 O 2.061587 4.186398 5.094266 3.804867 4.532141 20 O 3.297919 3.772925 4.467571 4.211680 5.117401 21 C 3.227672 4.575796 5.436802 4.609874 5.488530 22 H 3.991713 4.876591 5.818559 4.918790 5.882669 23 H 3.743145 5.504506 6.288826 5.534218 6.335574 11 12 13 14 15 11 H 0.000000 12 H 4.853358 0.000000 13 C 2.198457 3.510197 0.000000 14 H 2.586329 4.234022 1.109832 0.000000 15 H 2.468073 4.146131 1.107519 1.767696 0.000000 16 C 3.506580 2.200286 1.539698 2.179489 2.189715 17 H 4.194506 2.586285 2.177947 2.283331 2.921876 18 H 4.180977 2.474787 2.187138 2.876675 2.315221 19 O 2.964268 4.396091 2.886023 3.882046 2.312913 20 O 4.502222 2.863428 3.513618 4.577325 3.350479 21 C 4.186449 4.055520 3.378673 4.388044 2.776510 22 H 4.385300 4.214465 3.145846 3.995722 2.398624 23 H 5.023067 4.911453 4.449283 5.448050 3.776792 16 17 18 19 20 16 C 0.000000 17 H 1.110722 0.000000 18 H 1.107043 1.768728 0.000000 19 O 3.435934 4.507946 3.297365 0.000000 20 O 2.940858 3.944913 2.445017 2.330962 0.000000 21 C 3.352603 4.382443 2.776188 1.454439 1.450679 22 H 3.096276 3.976185 2.324291 2.091689 2.084106 23 H 4.434904 5.456079 3.798600 2.075969 2.074788 21 22 23 21 C 0.000000 22 H 1.096684 0.000000 23 H 1.099624 1.856331 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633033 0.758333 -0.945020 2 6 0 -1.033973 1.350420 0.202817 3 6 0 -1.155927 -1.347681 -0.007040 4 6 0 0.621837 -0.639926 -1.031542 5 1 0 0.401041 1.515324 -1.672723 6 1 0 0.341110 -1.315661 -1.815223 7 6 0 -2.006265 0.805290 -0.635285 8 1 0 -2.585810 1.431060 -1.305561 9 6 0 -2.061694 -0.595532 -0.746570 10 1 0 -2.684786 -1.057303 -1.506381 11 1 0 -1.023239 -2.410640 -0.200591 12 1 0 -0.834664 2.422209 0.203256 13 6 0 -0.718723 -0.890526 1.358170 14 1 0 -1.419020 -1.313780 2.107948 15 1 0 0.272894 -1.322655 1.595992 16 6 0 -0.685681 0.643211 1.489425 17 1 0 -1.420543 0.964629 2.257781 18 1 0 0.302719 0.977325 1.859530 19 8 0 1.666439 -1.165370 -0.243263 20 8 0 1.715270 1.162208 -0.127586 21 6 0 2.385695 -0.039509 0.331628 22 1 0 2.322315 -0.088082 1.425401 23 1 0 3.404500 -0.041612 -0.082140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9113145 1.0956619 1.0180252 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3140329465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999104 -0.041231 -0.002195 0.009340 Ang= -4.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.516196429999E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9999 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 -0.001426962 0.001445254 0.000856090 2 6 0.000944035 -0.000512678 -0.000867132 3 6 0.001598652 0.000572784 -0.000783477 4 6 -0.001966479 -0.001364191 -0.000291194 5 1 -0.000353646 -0.000209230 0.000226099 6 1 0.000492047 0.000222918 -0.000534537 7 6 0.001036535 -0.001222685 -0.000124969 8 1 -0.000023879 -0.000018306 0.000070580 9 6 0.000199878 0.001244647 -0.000380459 10 1 0.000026534 0.000060180 0.000036716 11 1 -0.000743710 -0.000359767 0.000193514 12 1 -0.000251528 -0.000111082 -0.000122602 13 6 -0.001167626 -0.000286031 0.000915757 14 1 -0.000154193 -0.000041700 -0.000044494 15 1 0.001017217 -0.000391436 0.000734621 16 6 -0.000446764 0.000673575 0.000676138 17 1 0.000148789 0.000071111 0.000192232 18 1 0.000398913 0.000489958 -0.000539279 19 8 0.001083170 0.000443417 0.000302537 20 8 0.000056136 0.000073599 0.000221914 21 6 0.000805343 -0.000241217 -0.000555556 22 1 -0.001271285 -0.000564269 -0.000387575 23 1 -0.000001178 0.000025150 0.000205077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966479 RMS 0.000687132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815133 RMS 0.000296435 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 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09788 0.00046 0.00114 0.00124 0.00263 Eigenvalues --- 0.00565 0.01042 0.01083 0.01118 0.01449 Eigenvalues --- 0.01536 0.01699 0.01801 0.02215 0.02228 Eigenvalues --- 0.02402 0.02439 0.02522 0.02600 0.03001 Eigenvalues --- 0.03129 0.03380 0.03709 0.03882 0.04125 Eigenvalues --- 0.04332 0.04393 0.04786 0.05031 0.05089 Eigenvalues --- 0.05312 0.05591 0.06150 0.07391 0.09077 Eigenvalues --- 0.10165 0.10258 0.10750 0.12974 0.14626 Eigenvalues --- 0.19254 0.19742 0.23029 0.23288 0.23636 Eigenvalues --- 0.24264 0.25718 0.26175 0.26279 0.26328 Eigenvalues --- 0.26559 0.26725 0.27451 0.27935 0.29111 Eigenvalues --- 0.31063 0.32206 0.32565 0.34364 0.41960 Eigenvalues --- 0.44625 0.49421 0.57863 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 -0.59016 -0.58209 0.15746 -0.14800 0.14300 R9 D17 D15 D21 D63 1 0.13858 0.13837 -0.13322 0.11384 -0.11260 RFO step: Lambda0=3.265526730D-05 Lambda=-4.87868381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02379821 RMS(Int)= 0.00073577 Iteration 2 RMS(Cart)= 0.00071191 RMS(Int)= 0.00039107 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00039107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98504 -0.00182 0.00000 0.02923 0.02900 4.01404 R2 2.64746 0.00062 0.00000 0.00033 0.00009 2.64755 R3 2.03214 -0.00024 0.00000 -0.00219 -0.00219 2.02996 R4 2.67418 0.00028 0.00000 -0.00235 -0.00243 2.67175 R5 2.63543 -0.00051 0.00000 -0.00559 -0.00532 2.63011 R6 2.06011 -0.00015 0.00000 -0.00043 -0.00043 2.05968 R7 2.85143 0.00016 0.00000 -0.00108 -0.00122 2.85021 R8 4.10161 -0.00052 0.00000 -0.01003 -0.01003 4.09157 R9 2.62736 0.00009 0.00000 -0.00122 -0.00109 2.62627 R10 2.05707 0.00023 0.00000 0.00128 0.00128 2.05834 R11 2.84335 0.00082 0.00000 0.00467 0.00404 2.84740 R12 2.02614 0.00012 0.00000 0.00101 0.00101 2.02715 R13 2.66489 0.00057 0.00000 0.00104 0.00158 2.66647 R14 2.04992 -0.00005 0.00000 0.00064 0.00064 2.05057 R15 2.65757 -0.00111 0.00000 -0.00070 -0.00027 2.65730 R16 2.05171 -0.00007 0.00000 -0.00033 -0.00033 2.05139 R17 2.09728 0.00009 0.00000 0.00040 0.00040 2.09767 R18 2.09291 0.00089 0.00000 0.00370 0.00278 2.09569 R19 2.90961 0.00055 0.00000 0.00393 0.00301 2.91261 R20 4.53274 -0.00016 0.00000 -0.17977 -0.18007 4.35267 R21 2.09896 0.00004 0.00000 -0.00090 -0.00090 2.09806 R22 2.09201 0.00000 0.00000 0.00207 0.00216 2.09416 R23 4.39227 0.00009 0.00000 -0.08579 -0.08491 4.30736 R24 2.74849 -0.00037 0.00000 -0.00380 -0.00323 2.74526 R25 2.74139 0.00024 0.00000 0.00229 0.00215 2.74354 R26 2.07243 0.00023 0.00000 0.00038 0.00093 2.07336 R27 2.07799 -0.00007 0.00000 -0.00231 -0.00231 2.07568 A1 1.88339 0.00036 0.00000 0.00315 0.00288 1.88627 A2 1.57095 -0.00030 0.00000 -0.02525 -0.02496 1.54599 A3 1.78237 0.00001 0.00000 0.00551 0.00548 1.78785 A4 2.29036 -0.00011 0.00000 0.00536 0.00526 2.29562 A5 1.90354 -0.00010 0.00000 0.00118 0.00119 1.90472 A6 1.93368 0.00019 0.00000 0.00466 0.00455 1.93824 A7 1.68531 -0.00049 0.00000 -0.01128 -0.01080 1.67451 A8 1.70291 -0.00004 0.00000 0.00452 0.00449 1.70740 A9 1.72142 0.00044 0.00000 -0.01145 -0.01206 1.70936 A10 2.10831 -0.00002 0.00000 -0.00222 -0.00224 2.10607 A11 2.08305 0.00019 0.00000 0.01035 0.01013 2.09318 A12 2.00231 -0.00012 0.00000 0.00003 0.00018 2.00249 A13 1.67712 -0.00058 0.00000 -0.01315 -0.01280 1.66432 A14 1.70586 0.00029 0.00000 0.00700 0.00713 1.71299 A15 1.66213 0.00047 0.00000 0.02423 0.02357 1.68570 A16 2.10958 -0.00004 0.00000 -0.00293 -0.00277 2.10681 A17 2.10313 0.00003 0.00000 -0.00197 -0.00196 2.10117 A18 2.00711 -0.00005 0.00000 -0.00148 -0.00176 2.00535 A19 1.87847 -0.00041 0.00000 -0.00299 -0.00315 1.87533 A20 2.31346 -0.00012 0.00000 -0.00594 -0.00613 2.30732 A21 1.90862 -0.00018 0.00000 -0.00112 -0.00140 1.90722 A22 1.49577 0.00047 0.00000 0.02458 0.02470 1.52047 A23 1.79402 0.00023 0.00000 -0.00210 -0.00200 1.79202 A24 1.94732 0.00018 0.00000 -0.00380 -0.00357 1.94375 A25 2.11567 -0.00016 0.00000 -0.00076 -0.00074 2.11494 A26 2.05374 0.00033 0.00000 0.00333 0.00323 2.05697 A27 2.09978 -0.00015 0.00000 -0.00192 -0.00187 2.09791 A28 2.06133 0.00009 0.00000 -0.00094 -0.00118 2.06015 A29 2.11301 -0.00002 0.00000 0.00089 0.00102 2.11403 A30 2.09630 -0.00005 0.00000 -0.00021 -0.00011 2.09619 A31 1.88994 0.00031 0.00000 -0.00459 -0.00444 1.88550 A32 1.91394 -0.00015 0.00000 0.00301 0.00293 1.91687 A33 1.96735 -0.00039 0.00000 0.00070 0.00089 1.96824 A34 1.84532 0.00005 0.00000 0.00016 0.00026 1.84558 A35 1.91329 -0.00001 0.00000 -0.00069 -0.00071 1.91259 A36 1.92959 0.00022 0.00000 0.00124 0.00089 1.93048 A37 2.15185 -0.00060 0.00000 -0.00666 -0.00702 2.14483 A38 1.97059 -0.00008 0.00000 -0.00137 -0.00138 1.96921 A39 1.87707 0.00017 0.00000 0.00445 0.00472 1.88179 A40 1.92804 -0.00024 0.00000 -0.00747 -0.00764 1.92040 A41 1.91031 -0.00007 0.00000 0.00177 0.00155 1.91186 A42 1.92655 0.00014 0.00000 0.00357 0.00331 1.92986 A43 1.84637 0.00009 0.00000 -0.00081 -0.00037 1.84599 A44 2.18340 -0.00031 0.00000 -0.02763 -0.02871 2.15469 A45 1.87427 0.00009 0.00000 0.00147 0.00068 1.87496 A46 1.87535 0.00000 0.00000 -0.00070 -0.00085 1.87451 A47 1.86249 0.00018 0.00000 0.00023 -0.00028 1.86221 A48 1.90853 -0.00001 0.00000 -0.01047 -0.00970 1.89884 A49 1.88385 -0.00006 0.00000 0.00379 0.00380 1.88765 A50 1.90254 -0.00041 0.00000 -0.00386 -0.00430 1.89824 A51 1.88667 0.00020 0.00000 0.00198 0.00211 1.88878 A52 2.01390 0.00011 0.00000 0.00801 0.00796 2.02185 A53 1.02422 0.00042 0.00000 0.03735 0.03799 1.06221 A54 1.71440 0.00051 0.00000 0.07840 0.07882 1.79322 A55 1.78871 0.00019 0.00000 0.02466 0.02220 1.81092 D1 -1.05293 0.00005 0.00000 0.02605 0.02599 -1.02694 D2 3.09472 0.00019 0.00000 0.02995 0.02981 3.12454 D3 1.06060 0.00023 0.00000 0.03142 0.03129 1.09189 D4 1.28305 -0.00010 0.00000 0.02159 0.02166 1.30471 D5 -0.85248 0.00004 0.00000 0.02548 0.02548 -0.82700 D6 -2.88660 0.00008 0.00000 0.02695 0.02696 -2.85965 D7 -3.05774 0.00002 0.00000 0.02101 0.02101 -3.03673 D8 1.08991 0.00016 0.00000 0.02490 0.02483 1.11475 D9 -0.94421 0.00020 0.00000 0.02637 0.02631 -0.91790 D10 0.04407 -0.00011 0.00000 -0.03335 -0.03319 0.01089 D11 1.80088 0.00010 0.00000 -0.00375 -0.00372 1.79716 D12 -1.89266 -0.00009 0.00000 -0.02889 -0.02865 -1.92131 D13 -1.81408 0.00003 0.00000 -0.00293 -0.00284 -1.81693 D14 -0.05728 0.00025 0.00000 0.02667 0.02663 -0.03065 D15 2.53237 0.00006 0.00000 0.00153 0.00169 2.53406 D16 1.96731 0.00002 0.00000 -0.02488 -0.02485 1.94246 D17 -2.55907 0.00024 0.00000 0.00472 0.00462 -2.55445 D18 0.03058 0.00005 0.00000 -0.02042 -0.02032 0.01026 D19 1.97013 0.00031 0.00000 -0.00873 -0.00908 1.96104 D20 -0.01986 -0.00006 0.00000 -0.01535 -0.01542 -0.03528 D21 -2.66045 0.00002 0.00000 -0.03310 -0.03320 -2.69364 D22 -1.79483 0.00020 0.00000 -0.00438 -0.00466 -1.79949 D23 1.16829 0.00036 0.00000 -0.00051 -0.00089 1.16741 D24 0.00079 -0.00017 0.00000 -0.00675 -0.00673 -0.00594 D25 2.96391 -0.00001 0.00000 -0.00288 -0.00296 2.96095 D26 2.67729 -0.00007 0.00000 0.01327 0.01363 2.69092 D27 -0.64278 0.00009 0.00000 0.01714 0.01740 -0.62537 D28 -1.15539 0.00000 0.00000 -0.01401 -0.01423 -1.16962 D29 3.01855 0.00002 0.00000 -0.01841 -0.01853 3.00001 D30 1.01139 -0.00006 0.00000 -0.01604 -0.01671 0.99468 D31 0.63511 -0.00026 0.00000 -0.03140 -0.03165 0.60346 D32 -1.47414 -0.00024 0.00000 -0.03581 -0.03595 -1.51009 D33 2.80189 -0.00031 0.00000 -0.03343 -0.03413 2.76776 D34 -2.94449 -0.00014 0.00000 -0.01335 -0.01327 -2.95776 D35 1.22945 -0.00012 0.00000 -0.01775 -0.01757 1.21188 D36 -0.77771 -0.00020 0.00000 -0.01537 -0.01575 -0.79346 D37 0.97217 0.00010 0.00000 0.03466 0.03435 1.00652 D38 -1.35693 0.00013 0.00000 0.03259 0.03230 -1.32463 D39 2.98607 -0.00016 0.00000 0.03124 0.03062 3.01669 D40 3.10777 -0.00001 0.00000 0.03013 0.03005 3.13782 D41 0.77868 0.00002 0.00000 0.02806 0.02800 0.80667 D42 -1.16151 -0.00027 0.00000 0.02670 0.02631 -1.13519 D43 -1.14822 0.00008 0.00000 0.03455 0.03444 -1.11379 D44 2.80587 0.00012 0.00000 0.03248 0.03238 2.83825 D45 0.86568 -0.00018 0.00000 0.03113 0.03070 0.89638 D46 -1.13565 -0.00024 0.00000 -0.01687 -0.01650 -1.15216 D47 1.83650 -0.00013 0.00000 -0.01869 -0.01830 1.81821 D48 -2.92987 -0.00020 0.00000 -0.01611 -0.01620 -2.94607 D49 0.04229 -0.00009 0.00000 -0.01792 -0.01799 0.02429 D50 0.60529 -0.00003 0.00000 0.00319 0.00299 0.60827 D51 -2.70574 0.00007 0.00000 0.00138 0.00120 -2.70455 D52 -2.96871 -0.00030 0.00000 -0.02140 -0.02132 -2.99003 D53 -0.96310 -0.00015 0.00000 -0.02213 -0.02190 -0.98500 D54 1.19469 -0.00025 0.00000 -0.01781 -0.01793 1.17675 D55 1.56510 0.00009 0.00000 -0.02043 -0.02033 1.54477 D56 -2.71248 0.00024 0.00000 -0.02115 -0.02091 -2.73339 D57 -0.55469 0.00014 0.00000 -0.01683 -0.01694 -0.57163 D58 -1.20482 0.00024 0.00000 -0.00190 -0.00198 -1.20680 D59 0.80079 0.00039 0.00000 -0.00262 -0.00256 0.79823 D60 2.95858 0.00029 0.00000 0.00170 0.00140 2.95998 D61 -0.02869 -0.00002 0.00000 0.04767 0.04766 0.01897 D62 -2.02073 0.00041 0.00000 0.05254 0.05276 -1.96798 D63 2.68456 -0.00024 0.00000 0.02722 0.02722 2.71178 D64 0.01075 -0.00005 0.00000 -0.00514 -0.00498 0.00577 D65 -2.96309 -0.00016 0.00000 -0.00345 -0.00332 -2.96641 D66 2.97556 0.00010 0.00000 -0.00119 -0.00113 2.97443 D67 0.00173 0.00000 0.00000 0.00049 0.00053 0.00225 D68 1.76958 -0.00056 0.00000 -0.03086 -0.03112 1.73845 D69 -2.47967 -0.00024 0.00000 -0.03466 -0.03474 -2.51441 D70 -0.41020 -0.00011 0.00000 -0.03474 -0.03496 -0.44516 D71 -0.04837 0.00012 0.00000 0.02958 0.02970 -0.01867 D72 2.04185 0.00023 0.00000 0.03555 0.03585 2.07769 D73 -2.21597 0.00039 0.00000 0.03766 0.03822 -2.17775 D74 -2.15485 -0.00001 0.00000 0.03543 0.03525 -2.11960 D75 -0.06463 0.00011 0.00000 0.04140 0.04139 -0.02324 D76 1.96074 0.00027 0.00000 0.04351 0.04376 2.00450 D77 2.10072 -0.00020 0.00000 0.03492 0.03483 2.13555 D78 -2.09225 -0.00008 0.00000 0.04089 0.04097 -2.05127 D79 -0.06688 0.00008 0.00000 0.04301 0.04334 -0.02354 D80 0.48600 0.00004 0.00000 0.01540 0.01568 0.50168 D81 -1.25332 0.00010 0.00000 0.03136 0.03053 -1.22279 D82 -1.64270 0.00018 0.00000 -0.05287 -0.05183 -1.69453 D83 0.54917 0.00000 0.00000 -0.05746 -0.05674 0.49243 D84 2.61410 0.00005 0.00000 -0.05395 -0.05339 2.56072 D85 -0.55091 -0.00014 0.00000 0.02805 0.02735 -0.52356 D86 1.05675 0.00044 0.00000 0.11376 0.11432 1.17107 D87 0.01602 -0.00002 0.00000 -0.05586 -0.05591 -0.03989 D88 2.07143 -0.00040 0.00000 -0.06578 -0.06615 2.00528 D89 -2.00828 -0.00031 0.00000 -0.06013 -0.06009 -2.06836 D90 0.00217 0.00005 0.00000 0.04373 0.04381 0.04597 D91 -2.05718 0.00017 0.00000 0.05797 0.05760 -1.99958 D92 2.02458 0.00018 0.00000 0.04922 0.04912 2.07369 D93 -0.45141 0.00010 0.00000 -0.00486 -0.00377 -0.45518 D94 -1.49182 -0.00042 0.00000 -0.05755 -0.05773 -1.54955 D95 1.57871 0.00009 0.00000 -0.01260 -0.01182 1.56689 D96 0.53831 -0.00044 0.00000 -0.06529 -0.06578 0.47253 D97 -2.57841 0.00011 0.00000 -0.00738 -0.00681 -2.58522 D98 2.66437 -0.00042 0.00000 -0.06008 -0.06077 2.60360 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.136325 0.001800 NO RMS Displacement 0.023778 0.001200 NO Predicted change in Energy=-2.660285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653964 0.720113 -0.940385 2 6 0 -1.089664 1.356108 0.092691 3 6 0 -1.146042 -1.352268 0.026654 4 6 0 0.651264 -0.680443 -0.976488 5 1 0 0.440521 1.452462 -1.696710 6 1 0 0.414226 -1.380758 -1.753728 7 6 0 -1.997512 0.743543 -0.766184 8 1 0 -2.549966 1.318218 -1.502398 9 6 0 -2.022785 -0.661964 -0.801744 10 1 0 -2.593926 -1.177032 -1.567849 11 1 0 -0.997042 -2.424768 -0.091501 12 1 0 -0.910809 2.429913 0.038684 13 6 0 -0.797055 -0.809535 1.388281 14 1 0 -1.545509 -1.192614 2.113029 15 1 0 0.178846 -1.220232 1.718131 16 6 0 -0.779211 0.731091 1.429792 17 1 0 -1.536268 1.091780 2.157399 18 1 0 0.196946 1.099298 1.803436 19 8 0 1.675189 -1.169991 -0.138071 20 8 0 1.691306 1.159637 -0.086188 21 6 0 2.328629 -0.021959 0.466469 22 1 0 2.152176 -0.044324 1.549133 23 1 0 3.381286 -0.022860 0.152780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124141 0.000000 3 C 2.910317 2.709768 0.000000 4 C 1.401023 2.884704 2.165168 0.000000 5 H 1.074207 2.356418 3.654268 2.261065 0.000000 6 H 2.265537 3.627863 2.367490 1.072721 2.833915 7 C 2.657296 1.391794 2.397084 3.014627 2.704155 8 H 3.307379 2.162921 3.382380 3.810394 2.999799 9 C 3.015682 2.396528 1.389763 2.679816 3.367437 10 H 3.813353 3.381863 2.160906 3.335801 4.017302 11 H 3.651945 3.786494 1.089229 2.557887 4.435786 12 H 2.516050 1.089937 3.789508 3.625598 2.406886 13 C 3.141332 2.540509 1.506778 2.776045 4.020621 14 H 4.221320 3.284136 2.130264 3.825343 5.045281 15 H 3.325415 3.299804 2.152640 2.788463 4.344296 16 C 2.769810 1.508266 2.538453 3.135103 3.432657 17 H 3.812023 2.128930 3.265842 4.212756 4.346486 18 H 2.807348 2.155915 3.312212 3.331945 3.526341 19 O 2.293273 3.752178 2.831909 1.411036 3.291051 20 O 1.413829 2.793634 3.791166 2.293515 2.060095 21 C 2.309634 3.704525 3.746531 2.308523 3.227725 22 H 3.004447 3.819943 3.860946 3.006018 3.963033 23 H 3.030727 4.679162 4.720163 3.026662 3.774293 6 7 8 9 10 6 H 0.000000 7 C 3.362199 0.000000 8 H 4.016724 1.085112 0.000000 9 C 2.713294 1.406183 2.165631 0.000000 10 H 3.020768 2.164944 2.496495 1.085548 0.000000 11 H 2.417568 3.390329 4.290938 2.159647 2.507287 12 H 4.414711 2.161616 2.509510 3.391536 4.292306 13 C 3.415512 2.914596 3.994504 2.514041 3.478865 14 H 4.339099 3.498983 4.514923 3.000881 3.827308 15 H 3.483530 3.842496 4.925643 3.392435 4.299744 16 C 4.002374 2.511318 3.475346 2.909782 3.989984 17 H 5.021433 2.980160 3.804336 3.474024 4.488165 18 H 4.341809 3.397817 4.303719 3.849184 4.933174 19 O 2.060291 4.188660 5.089647 3.791249 4.502184 20 O 3.296244 3.773978 4.474281 4.198180 5.100838 21 C 3.231183 4.562995 5.428923 4.577420 5.450155 22 H 3.964267 4.816777 5.768753 4.830983 5.789999 23 H 3.779167 5.510294 6.302211 5.524813 6.324226 11 12 13 14 15 11 H 0.000000 12 H 4.857193 0.000000 13 C 2.199711 3.511179 0.000000 14 H 2.584371 4.222376 1.110042 0.000000 15 H 2.471516 4.163106 1.108989 1.769211 0.000000 16 C 3.510161 2.199658 1.541289 2.180521 2.192870 17 H 4.208851 2.582779 2.180133 2.284844 2.912040 18 H 4.175576 2.472248 2.191811 2.895662 2.321169 19 O 2.952534 4.435982 2.927742 3.929486 2.384755 20 O 4.480536 2.898309 3.499091 4.565809 3.347667 21 C 4.140642 4.085172 3.352598 4.369272 2.761174 22 H 4.275017 4.217248 3.051129 3.912726 2.303335 23 H 4.999860 4.944815 4.427624 5.429937 3.760272 16 17 18 19 20 16 C 0.000000 17 H 1.110245 0.000000 18 H 1.108183 1.769005 0.000000 19 O 3.477986 4.549533 3.332315 0.000000 20 O 2.930068 3.931350 2.409861 2.330261 0.000000 21 C 3.339722 4.363151 2.754772 1.452731 1.451819 22 H 3.034558 3.907089 2.279356 2.083578 2.082354 23 H 4.416893 5.426164 3.758181 2.076360 2.076401 21 22 23 21 C 0.000000 22 H 1.097177 0.000000 23 H 1.098403 1.860369 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630159 0.722365 -0.976148 2 6 0 -1.067203 1.354303 0.133623 3 6 0 -1.122083 -1.354087 0.066898 4 6 0 0.628122 -0.678152 -1.013772 5 1 0 0.382370 1.455208 -1.721441 6 1 0 0.358143 -1.377985 -1.780633 7 6 0 -2.011081 0.741197 -0.685086 8 1 0 -2.596410 1.315782 -1.395517 9 6 0 -2.035637 -0.664309 -0.721178 10 1 0 -2.639200 -1.179463 -1.461949 11 1 0 -0.976717 -2.426205 -0.059000 12 1 0 -0.892633 2.428463 0.073062 13 6 0 -0.714222 -0.812307 1.412448 14 1 0 -1.429346 -1.197443 2.169059 15 1 0 0.275945 -1.221754 1.698421 16 6 0 -0.697042 0.728299 1.454973 17 1 0 -1.421832 1.086913 2.215710 18 1 0 0.294060 1.097705 1.785619 19 8 0 1.688834 -1.166942 -0.221942 20 8 0 1.703477 1.162649 -0.168033 21 6 0 2.366467 -0.018507 0.354548 22 1 0 2.238000 -0.042383 1.443916 23 1 0 3.404257 -0.017309 -0.005287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007193 1.0970543 1.0222503 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3147338117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 0.025092 0.001899 -0.005226 Ang= 2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.541556529532E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9999 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 -0.000022446 -0.000039861 0.000064779 2 6 -0.000026501 -0.000027446 0.000059941 3 6 0.000223628 0.000092551 -0.000027723 4 6 -0.000209211 0.000171819 0.000150965 5 1 0.000048521 -0.000038075 -0.000034641 6 1 -0.000107446 0.000041356 0.000056178 7 6 -0.000045575 0.000026960 0.000006016 8 1 0.000006381 0.000005337 -0.000015656 9 6 0.000055609 -0.000097264 -0.000005617 10 1 0.000016208 -0.000004815 -0.000024249 11 1 0.000003605 0.000020784 0.000046423 12 1 -0.000067549 0.000015457 0.000013881 13 6 0.000072185 0.000105045 -0.000132738 14 1 -0.000017602 0.000017522 -0.000045893 15 1 -0.000024031 0.000109583 0.000011278 16 6 -0.000042043 -0.000189451 0.000054214 17 1 0.000034962 -0.000021726 0.000027089 18 1 0.000072686 0.000027001 -0.000140161 19 8 0.000027418 -0.000150774 -0.000084253 20 8 0.000088573 -0.000082909 -0.000083157 21 6 0.000061426 0.000099921 -0.000005286 22 1 -0.000166129 -0.000105654 0.000065702 23 1 0.000017331 0.000024638 0.000042909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223628 RMS 0.000080054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244915 RMS 0.000038028 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09773 0.00029 0.00113 0.00132 0.00280 Eigenvalues --- 0.00555 0.01040 0.01086 0.01109 0.01472 Eigenvalues --- 0.01546 0.01701 0.01804 0.02219 0.02230 Eigenvalues --- 0.02402 0.02435 0.02539 0.02603 0.03006 Eigenvalues --- 0.03124 0.03384 0.03727 0.03886 0.04124 Eigenvalues --- 0.04341 0.04398 0.04793 0.05038 0.05149 Eigenvalues --- 0.05316 0.05614 0.06155 0.07390 0.09080 Eigenvalues --- 0.10163 0.10261 0.10757 0.12988 0.14660 Eigenvalues --- 0.19285 0.19781 0.23050 0.23320 0.23653 Eigenvalues --- 0.24279 0.25746 0.26176 0.26282 0.26345 Eigenvalues --- 0.26560 0.26728 0.27451 0.27944 0.29131 Eigenvalues --- 0.31146 0.32230 0.32592 0.34381 0.41968 Eigenvalues --- 0.44626 0.49437 0.57869 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.58999 0.58045 -0.15795 0.14828 -0.14386 D17 R9 D15 D21 D63 1 -0.13856 -0.13741 0.13508 -0.11342 0.11253 RFO step: Lambda0=7.713153617D-08 Lambda=-9.27703617D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02762273 RMS(Int)= 0.00061270 Iteration 2 RMS(Cart)= 0.00067665 RMS(Int)= 0.00031868 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00031868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01404 0.00005 0.00000 0.14130 0.14098 4.15503 R2 2.64755 -0.00011 0.00000 -0.00137 -0.00168 2.64587 R3 2.02996 -0.00001 0.00000 -0.00493 -0.00493 2.02502 R4 2.67175 0.00001 0.00000 -0.00907 -0.00916 2.66259 R5 2.63011 0.00000 0.00000 -0.00711 -0.00687 2.62324 R6 2.05968 0.00000 0.00000 -0.00230 -0.00230 2.05739 R7 2.85021 -0.00003 0.00000 -0.00546 -0.00546 2.84475 R8 4.09157 -0.00024 0.00000 -0.14706 -0.14731 3.94427 R9 2.62627 -0.00006 0.00000 0.00610 0.00631 2.63258 R10 2.05834 -0.00003 0.00000 0.00230 0.00230 2.06064 R11 2.84740 -0.00011 0.00000 0.00348 0.00342 2.85081 R12 2.02715 -0.00004 0.00000 0.00449 0.00449 2.03164 R13 2.66647 0.00005 0.00000 0.00917 0.00919 2.67566 R14 2.05057 0.00001 0.00000 0.00146 0.00146 2.05202 R15 2.65730 0.00000 0.00000 0.00083 0.00132 2.65862 R16 2.05139 0.00001 0.00000 -0.00125 -0.00125 2.05014 R17 2.09767 -0.00002 0.00000 0.00038 0.00038 2.09806 R18 2.09569 -0.00009 0.00000 -0.00285 -0.00280 2.09288 R19 2.91261 -0.00015 0.00000 -0.00244 -0.00255 2.91007 R20 4.35267 -0.00010 0.00000 -0.07895 -0.07882 4.27385 R21 2.09806 -0.00001 0.00000 -0.00040 -0.00040 2.09766 R22 2.09416 0.00002 0.00000 0.00186 0.00200 2.09616 R23 4.30736 -0.00004 0.00000 0.03525 0.03545 4.34281 R24 2.74526 0.00004 0.00000 -0.00181 -0.00192 2.74335 R25 2.74354 -0.00004 0.00000 0.00348 0.00330 2.74684 R26 2.07336 0.00002 0.00000 0.00138 0.00153 2.07489 R27 2.07568 0.00000 0.00000 -0.00049 -0.00049 2.07519 A1 1.88627 -0.00007 0.00000 -0.02318 -0.02348 1.86278 A2 1.54599 0.00005 0.00000 -0.03931 -0.03859 1.50740 A3 1.78785 0.00005 0.00000 0.01246 0.01235 1.80021 A4 2.29562 -0.00001 0.00000 0.01859 0.01721 2.31283 A5 1.90472 0.00000 0.00000 0.00427 0.00426 1.90898 A6 1.93824 0.00001 0.00000 0.00954 0.00910 1.94734 A7 1.67451 -0.00001 0.00000 -0.02324 -0.02273 1.65178 A8 1.70740 0.00003 0.00000 0.01404 0.01400 1.72141 A9 1.70936 -0.00002 0.00000 -0.03798 -0.03809 1.67127 A10 2.10607 -0.00002 0.00000 0.00169 0.00158 2.10764 A11 2.09318 0.00001 0.00000 0.01452 0.01337 2.10654 A12 2.00249 0.00001 0.00000 0.00397 0.00393 2.00642 A13 1.66432 -0.00001 0.00000 0.01803 0.01848 1.68280 A14 1.71299 0.00000 0.00000 -0.00896 -0.00895 1.70403 A15 1.68570 0.00001 0.00000 0.03730 0.03715 1.72286 A16 2.10681 -0.00002 0.00000 -0.00176 -0.00189 2.10493 A17 2.10117 0.00002 0.00000 -0.01107 -0.01209 2.08908 A18 2.00535 0.00000 0.00000 -0.00554 -0.00566 1.99969 A19 1.87533 0.00008 0.00000 0.02443 0.02413 1.89946 A20 2.30732 0.00000 0.00000 -0.01931 -0.02045 2.28688 A21 1.90722 0.00003 0.00000 -0.00343 -0.00361 1.90362 A22 1.52047 -0.00007 0.00000 0.03075 0.03152 1.55199 A23 1.79202 -0.00002 0.00000 -0.00210 -0.00221 1.78981 A24 1.94375 -0.00002 0.00000 -0.00817 -0.00877 1.93498 A25 2.11494 0.00002 0.00000 -0.00089 -0.00099 2.11395 A26 2.05697 -0.00004 0.00000 0.00445 0.00464 2.06161 A27 2.09791 0.00002 0.00000 -0.00295 -0.00304 2.09486 A28 2.06015 0.00000 0.00000 -0.00507 -0.00491 2.05524 A29 2.11403 0.00000 0.00000 0.00140 0.00131 2.11534 A30 2.09619 0.00000 0.00000 0.00270 0.00263 2.09882 A31 1.88550 -0.00001 0.00000 -0.00460 -0.00455 1.88095 A32 1.91687 0.00000 0.00000 0.00346 0.00367 1.92053 A33 1.96824 0.00003 0.00000 0.00158 0.00148 1.96972 A34 1.84558 0.00000 0.00000 0.00110 0.00120 1.84679 A35 1.91259 -0.00001 0.00000 -0.00073 -0.00070 1.91189 A36 1.93048 0.00000 0.00000 -0.00095 -0.00123 1.92925 A37 2.14483 0.00005 0.00000 0.01042 0.00947 2.15430 A38 1.96921 0.00000 0.00000 -0.00023 -0.00037 1.96884 A39 1.88179 0.00000 0.00000 0.00493 0.00502 1.88681 A40 1.92040 0.00000 0.00000 -0.00488 -0.00462 1.91579 A41 1.91186 0.00000 0.00000 0.00110 0.00112 1.91298 A42 1.92986 0.00000 0.00000 -0.00021 -0.00052 1.92934 A43 1.84599 0.00000 0.00000 -0.00057 -0.00046 1.84553 A44 2.15469 0.00000 0.00000 -0.01080 -0.01189 2.14280 A45 1.87496 -0.00003 0.00000 -0.00142 -0.00163 1.87332 A46 1.87451 0.00003 0.00000 0.00070 0.00060 1.87511 A47 1.86221 -0.00002 0.00000 -0.00059 -0.00061 1.86160 A48 1.89884 -0.00005 0.00000 -0.00032 -0.00039 1.89845 A49 1.88765 0.00004 0.00000 0.00238 0.00240 1.89005 A50 1.89824 0.00003 0.00000 -0.00094 -0.00111 1.89713 A51 1.88878 -0.00001 0.00000 -0.00112 -0.00112 1.88766 A52 2.02185 0.00000 0.00000 0.00051 0.00073 2.02258 A53 1.06221 -0.00003 0.00000 0.00442 0.00438 1.06659 A54 1.79322 -0.00001 0.00000 0.02646 0.02636 1.81957 A55 1.81092 0.00001 0.00000 -0.00894 -0.00929 1.80163 D1 -1.02694 -0.00001 0.00000 0.02260 0.02203 -1.00491 D2 3.12454 0.00000 0.00000 0.02321 0.02280 -3.13585 D3 1.09189 -0.00001 0.00000 0.02443 0.02429 1.11618 D4 1.30471 -0.00002 0.00000 0.01963 0.01990 1.32461 D5 -0.82700 -0.00001 0.00000 0.02024 0.02068 -0.80633 D6 -2.85965 -0.00002 0.00000 0.02145 0.02216 -2.83748 D7 -3.03673 0.00000 0.00000 0.02123 0.02101 -3.01572 D8 1.11475 0.00001 0.00000 0.02183 0.02178 1.13653 D9 -0.91790 0.00000 0.00000 0.02305 0.02327 -0.89463 D10 0.01089 -0.00001 0.00000 -0.02428 -0.02424 -0.01336 D11 1.79716 -0.00004 0.00000 0.03452 0.03410 1.83126 D12 -1.92131 -0.00004 0.00000 -0.03228 -0.03193 -1.95324 D13 -1.81693 0.00000 0.00000 0.04543 0.04586 -1.77107 D14 -0.03065 -0.00003 0.00000 0.10423 0.10420 0.07355 D15 2.53406 -0.00003 0.00000 0.03743 0.03817 2.57224 D16 1.94246 0.00001 0.00000 -0.01920 -0.01951 1.92295 D17 -2.55445 -0.00002 0.00000 0.03960 0.03882 -2.51562 D18 0.01026 -0.00002 0.00000 -0.02720 -0.02720 -0.01694 D19 1.96104 -0.00006 0.00000 -0.00623 -0.00665 1.95439 D20 -0.03528 0.00000 0.00000 0.01230 0.01229 -0.02299 D21 -2.69364 0.00001 0.00000 -0.04214 -0.04197 -2.73562 D22 -1.79949 -0.00001 0.00000 -0.02907 -0.02928 -1.82876 D23 1.16741 -0.00002 0.00000 -0.02542 -0.02558 1.14182 D24 -0.00594 0.00002 0.00000 -0.02667 -0.02664 -0.03258 D25 2.96095 0.00001 0.00000 -0.02303 -0.02294 2.93801 D26 2.69092 0.00002 0.00000 0.02650 0.02673 2.71765 D27 -0.62537 0.00001 0.00000 0.03014 0.03042 -0.59495 D28 -1.16962 0.00001 0.00000 -0.00612 -0.00612 -1.17574 D29 3.00001 0.00001 0.00000 -0.01074 -0.01075 2.98927 D30 0.99468 0.00001 0.00000 -0.01023 -0.01053 0.98415 D31 0.60346 -0.00001 0.00000 -0.05324 -0.05338 0.55008 D32 -1.51009 -0.00001 0.00000 -0.05786 -0.05801 -1.56810 D33 2.76776 -0.00001 0.00000 -0.05735 -0.05779 2.70997 D34 -2.95776 -0.00002 0.00000 -0.00383 -0.00369 -2.96145 D35 1.21188 -0.00002 0.00000 -0.00845 -0.00832 1.20356 D36 -0.79346 -0.00002 0.00000 -0.00795 -0.00810 -0.80156 D37 1.00652 0.00004 0.00000 0.02425 0.02460 1.03112 D38 -1.32463 0.00005 0.00000 0.02750 0.02724 -1.29739 D39 3.01669 0.00009 0.00000 0.02913 0.02921 3.04590 D40 3.13782 0.00001 0.00000 0.02474 0.02500 -3.12036 D41 0.80667 0.00002 0.00000 0.02800 0.02764 0.83432 D42 -1.13519 0.00006 0.00000 0.02963 0.02962 -1.10558 D43 -1.11379 0.00002 0.00000 0.02535 0.02543 -1.08836 D44 2.83825 0.00003 0.00000 0.02860 0.02807 2.86631 D45 0.89638 0.00007 0.00000 0.03023 0.03004 0.92642 D46 -1.15216 -0.00003 0.00000 -0.02768 -0.02756 -1.17972 D47 1.81821 -0.00002 0.00000 -0.03382 -0.03362 1.78459 D48 -2.94607 -0.00002 0.00000 -0.02802 -0.02815 -2.97422 D49 0.02429 -0.00001 0.00000 -0.03416 -0.03421 -0.00991 D50 0.60827 -0.00002 0.00000 0.02504 0.02478 0.63305 D51 -2.70455 -0.00001 0.00000 0.01890 0.01872 -2.68583 D52 -2.99003 -0.00001 0.00000 -0.01001 -0.00998 -3.00001 D53 -0.98500 -0.00002 0.00000 -0.00940 -0.00913 -0.99413 D54 1.17675 0.00000 0.00000 -0.00692 -0.00691 1.16984 D55 1.54477 -0.00001 0.00000 -0.05183 -0.05171 1.49306 D56 -2.73339 -0.00002 0.00000 -0.05122 -0.05086 -2.78425 D57 -0.57163 0.00000 0.00000 -0.04874 -0.04864 -0.62028 D58 -1.20680 0.00000 0.00000 -0.00264 -0.00280 -1.20960 D59 0.79823 -0.00001 0.00000 -0.00204 -0.00195 0.79628 D60 2.95998 0.00000 0.00000 0.00045 0.00027 2.96025 D61 0.01897 0.00003 0.00000 0.03093 0.03094 0.04991 D62 -1.96798 -0.00007 0.00000 0.00565 0.00612 -1.96186 D63 2.71178 0.00003 0.00000 -0.02539 -0.02551 2.68626 D64 0.00577 0.00001 0.00000 -0.01853 -0.01850 -0.01273 D65 -2.96641 0.00001 0.00000 -0.01233 -0.01238 -2.97879 D66 2.97443 0.00001 0.00000 -0.01472 -0.01464 2.95979 D67 0.00225 0.00000 0.00000 -0.00852 -0.00852 -0.00627 D68 1.73845 0.00001 0.00000 -0.06333 -0.06360 1.67485 D69 -2.51441 -0.00001 0.00000 -0.06642 -0.06648 -2.58089 D70 -0.44516 -0.00002 0.00000 -0.06715 -0.06726 -0.51242 D71 -0.01867 0.00001 0.00000 0.05994 0.05993 0.04126 D72 2.07769 0.00001 0.00000 0.06680 0.06683 2.14452 D73 -2.17775 0.00001 0.00000 0.06665 0.06663 -2.11112 D74 -2.11960 0.00002 0.00000 0.06525 0.06522 -2.05439 D75 -0.02324 0.00002 0.00000 0.07212 0.07211 0.04887 D76 2.00450 0.00002 0.00000 0.07196 0.07192 2.07641 D77 2.13555 0.00003 0.00000 0.06490 0.06488 2.20043 D78 -2.05127 0.00003 0.00000 0.07176 0.07178 -1.97949 D79 -0.02354 0.00003 0.00000 0.07160 0.07158 0.04805 D80 0.50168 0.00001 0.00000 0.03069 0.03034 0.53203 D81 -1.22279 0.00000 0.00000 0.05437 0.05422 -1.16857 D82 -1.69453 -0.00005 0.00000 -0.06702 -0.06668 -1.76121 D83 0.49243 -0.00005 0.00000 -0.07096 -0.07082 0.42160 D84 2.56072 -0.00005 0.00000 -0.07009 -0.07003 2.49069 D85 -0.52356 0.00004 0.00000 0.03248 0.03283 -0.49073 D86 1.17107 0.00003 0.00000 0.06867 0.06887 1.23994 D87 -0.03989 -0.00003 0.00000 -0.02272 -0.02280 -0.06268 D88 2.00528 -0.00003 0.00000 -0.02430 -0.02463 1.98065 D89 -2.06836 -0.00003 0.00000 -0.02229 -0.02237 -2.09074 D90 0.04597 0.00002 0.00000 0.00660 0.00672 0.05270 D91 -1.99958 0.00007 0.00000 0.00777 0.00807 -1.99151 D92 2.07369 0.00006 0.00000 0.00851 0.00865 2.08234 D93 -0.45518 0.00001 0.00000 -0.00844 -0.00859 -0.46377 D94 -1.54955 0.00004 0.00000 -0.01608 -0.01564 -1.56518 D95 1.56689 -0.00003 0.00000 -0.00982 -0.01012 1.55677 D96 0.47253 0.00000 0.00000 -0.01746 -0.01717 0.45536 D97 -2.58522 -0.00001 0.00000 -0.01168 -0.01195 -2.59718 D98 2.60360 0.00002 0.00000 -0.01932 -0.01900 2.58459 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.131599 0.001800 NO RMS Displacement 0.027603 0.001200 NO Predicted change in Energy=-5.592665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670754 0.712746 -0.943034 2 6 0 -1.141725 1.376273 0.110119 3 6 0 -1.093133 -1.331557 0.012442 4 6 0 0.630534 -0.686508 -0.972118 5 1 0 0.436319 1.459329 -1.675136 6 1 0 0.405264 -1.369597 -1.771165 7 6 0 -2.016481 0.740972 -0.760621 8 1 0 -2.581125 1.303222 -1.498317 9 6 0 -2.000051 -0.664998 -0.808488 10 1 0 -2.554890 -1.192251 -1.577342 11 1 0 -0.929658 -2.404112 -0.096968 12 1 0 -0.980448 2.451380 0.051365 13 6 0 -0.788773 -0.787471 1.386183 14 1 0 -1.559088 -1.178228 2.083725 15 1 0 0.177720 -1.189417 1.747986 16 6 0 -0.785085 0.751766 1.432602 17 1 0 -1.517640 1.103352 2.188862 18 1 0 0.201613 1.128605 1.771476 19 8 0 1.663850 -1.196195 -0.149167 20 8 0 1.709566 1.132892 -0.088882 21 6 0 2.327693 -0.060497 0.464822 22 1 0 2.140611 -0.084246 1.546493 23 1 0 3.382733 -0.072047 0.160396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.198745 0.000000 3 C 2.864159 2.710027 0.000000 4 C 1.400134 2.926979 2.087217 0.000000 5 H 1.071597 2.384167 3.602247 2.266401 0.000000 6 H 2.256643 3.670450 2.329784 1.075096 2.830726 7 C 2.693567 1.388161 2.396993 3.014817 2.714517 8 H 3.351376 2.159693 3.382096 3.814534 3.026649 9 C 3.008236 2.397363 1.393100 2.635757 3.346602 10 H 3.799492 3.382584 2.164152 3.281615 3.998471 11 H 3.604435 3.791987 1.090444 2.479969 4.391205 12 H 2.595794 1.088723 3.784815 3.672754 2.443808 13 C 3.131473 2.536672 1.508585 2.754308 3.990067 14 H 4.208236 3.254964 2.128576 3.791360 5.006734 15 H 3.332100 3.317576 2.155779 2.803020 4.335953 16 C 2.786510 1.505378 2.540076 3.139314 3.413284 17 H 3.840627 2.130017 3.293295 4.220195 4.344554 18 H 2.785965 2.150815 3.289827 3.317517 3.470389 19 O 2.293583 3.815242 2.765031 1.415900 3.299580 20 O 1.408982 2.868570 3.733483 2.292300 2.060078 21 C 2.307684 3.771867 3.677266 2.310203 3.235210 22 H 2.998903 3.869110 3.790276 2.997742 3.958045 23 H 3.031218 4.750882 4.652056 3.038873 3.794159 6 7 8 9 10 6 H 0.000000 7 C 3.367573 0.000000 8 H 4.017079 1.085884 0.000000 9 C 2.684910 1.406881 2.165041 0.000000 10 H 2.971789 2.166626 2.496862 1.084886 0.000000 11 H 2.378061 3.393107 4.293652 2.162526 2.510278 12 H 4.454399 2.158282 2.506381 3.389801 4.290408 13 C 3.425411 2.907262 3.987965 2.509736 3.473543 14 H 4.330759 3.461624 4.475844 2.970312 3.794105 15 H 3.531099 3.851497 4.935885 3.399009 4.304065 16 C 4.022591 2.515289 3.481401 2.916479 3.996396 17 H 5.049242 3.013239 3.842686 3.513387 4.531001 18 H 4.339676 3.388468 4.297170 3.836737 4.919275 19 O 2.060336 4.203728 5.107554 3.760458 4.453927 20 O 3.285382 3.806345 4.519463 4.184675 5.080097 21 C 3.226316 4.584311 5.459866 4.551495 5.412108 22 H 3.958586 4.825471 5.787117 4.798780 5.747499 23 H 3.778873 5.537218 6.341159 5.501335 6.287285 11 12 13 14 15 11 H 0.000000 12 H 4.858022 0.000000 13 C 2.198435 3.508366 0.000000 14 H 2.579612 4.199924 1.110243 0.000000 15 H 2.470956 4.180344 1.107507 1.768996 0.000000 16 C 3.509994 2.198788 1.539941 2.178972 2.189670 17 H 4.227652 2.583533 2.179622 2.284377 2.885378 18 H 4.153426 2.470988 2.191041 2.918740 2.318264 19 O 2.861481 4.509693 2.922279 3.920900 2.409941 20 O 4.413159 2.999042 3.479269 4.554733 3.333730 21 C 4.051971 4.174238 3.330128 4.356286 2.746516 22 H 4.184410 4.290199 3.016872 3.895277 2.261624 23 H 4.909325 5.041519 4.406342 5.417049 3.747141 16 17 18 19 20 16 C 0.000000 17 H 1.110035 0.000000 18 H 1.109241 1.769372 0.000000 19 O 3.506256 4.569045 3.351373 0.000000 20 O 2.946770 3.950170 2.394759 2.330317 0.000000 21 C 3.359428 4.371892 2.764330 1.451716 1.453563 22 H 3.044927 3.899464 2.298116 2.083025 2.083668 23 H 4.434849 5.432300 3.762535 2.077040 2.076898 21 22 23 21 C 0.000000 22 H 1.097987 0.000000 23 H 1.098143 1.861258 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627379 0.658247 -1.031284 2 6 0 -1.158073 1.352726 0.047763 3 6 0 -1.032490 -1.352285 0.154465 4 6 0 0.627934 -0.739637 -0.951938 5 1 0 0.339949 1.339442 -1.806963 6 1 0 0.389692 -1.488254 -1.685862 7 6 0 -2.049390 0.628882 -0.732363 8 1 0 -2.661294 1.117130 -1.484913 9 6 0 -1.992852 -0.775639 -0.673732 10 1 0 -2.563617 -1.375390 -1.374806 11 1 0 -0.841700 -2.425352 0.119877 12 1 0 -1.031727 2.423980 -0.099778 13 6 0 -0.686821 -0.695636 1.467916 14 1 0 -1.414920 -1.051645 2.226710 15 1 0 0.305709 -1.042489 1.815980 16 6 0 -0.727324 0.842129 1.396803 17 1 0 -1.437490 1.231522 2.155891 18 1 0 0.261066 1.270214 1.661838 19 8 0 1.709907 -1.156413 -0.139285 20 8 0 1.688281 1.170748 -0.258588 21 6 0 2.364746 0.040668 0.356361 22 1 0 2.224319 0.095695 1.443939 23 1 0 3.405856 0.033719 0.007133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9014591 1.0969651 1.0222948 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3628936860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999163 0.038926 0.000127 -0.012542 Ang= 4.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.533411954279E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 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 -0.000070817 0.000995594 0.000376835 2 6 0.000681650 0.000089024 -0.000418445 3 6 0.000114027 -0.000188290 0.000063847 4 6 -0.000164713 -0.001672319 -0.000332943 5 1 -0.000345691 0.000205860 0.000241338 6 1 0.000809441 -0.000074760 -0.000698176 7 6 0.000118916 -0.000749799 -0.000258386 8 1 -0.000030507 -0.000018922 0.000073137 9 6 -0.000955592 0.000980137 -0.000246382 10 1 -0.000060185 0.000038107 0.000089184 11 1 -0.000328717 -0.000300909 0.000069367 12 1 0.000160379 -0.000046307 -0.000076039 13 6 -0.000350929 -0.000245947 0.000671759 14 1 0.000014130 -0.000040388 0.000107932 15 1 0.000285266 -0.000253068 0.000070952 16 6 0.000241540 0.000541834 0.000030599 17 1 -0.000046568 0.000039024 -0.000005732 18 1 -0.000004541 0.000022781 0.000064305 19 8 0.000491700 0.000595739 0.000095471 20 8 -0.000301731 0.000267394 0.000160021 21 6 -0.000231112 -0.000222531 0.000174753 22 1 0.000009778 0.000071907 -0.000217627 23 1 -0.000035724 -0.000034159 -0.000035772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672319 RMS 0.000401440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025761 RMS 0.000218409 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 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09771 0.00022 0.00116 0.00137 0.00283 Eigenvalues --- 0.00565 0.01040 0.01099 0.01112 0.01471 Eigenvalues --- 0.01572 0.01700 0.01809 0.02226 0.02231 Eigenvalues --- 0.02405 0.02432 0.02585 0.02602 0.03014 Eigenvalues --- 0.03124 0.03399 0.03731 0.03884 0.04123 Eigenvalues --- 0.04347 0.04404 0.04798 0.05061 0.05151 Eigenvalues --- 0.05321 0.05616 0.06159 0.07379 0.09071 Eigenvalues --- 0.10159 0.10265 0.10756 0.12981 0.14671 Eigenvalues --- 0.19291 0.19786 0.23049 0.23325 0.23651 Eigenvalues --- 0.24280 0.25752 0.26175 0.26283 0.26348 Eigenvalues --- 0.26559 0.26729 0.27451 0.27943 0.29139 Eigenvalues --- 0.31166 0.32227 0.32600 0.34395 0.41977 Eigenvalues --- 0.44624 0.49436 0.57867 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R15 R5 1 0.58595 0.58432 -0.15817 0.14840 -0.14465 D17 R9 D15 D63 D21 1 -0.13842 -0.13648 0.13474 0.11643 -0.11079 RFO step: Lambda0=1.905109995D-06 Lambda=-1.92756791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01378513 RMS(Int)= 0.00011216 Iteration 2 RMS(Cart)= 0.00012897 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15503 -0.00080 0.00000 -0.06674 -0.06677 4.08826 R2 2.64587 0.00103 0.00000 0.00182 0.00178 2.64765 R3 2.02502 0.00005 0.00000 0.00202 0.00202 2.02704 R4 2.66259 -0.00004 0.00000 0.00320 0.00320 2.66579 R5 2.62324 0.00036 0.00000 0.00274 0.00277 2.62602 R6 2.05739 -0.00002 0.00000 0.00099 0.00099 2.05838 R7 2.84475 0.00013 0.00000 0.00256 0.00254 2.84729 R8 3.94427 0.00098 0.00000 0.07726 0.07722 4.02149 R9 2.63258 0.00088 0.00000 -0.00235 -0.00234 2.63024 R10 2.06064 0.00024 0.00000 -0.00070 -0.00070 2.05994 R11 2.85081 0.00061 0.00000 -0.00051 -0.00051 2.85030 R12 2.03164 0.00040 0.00000 -0.00140 -0.00140 2.03023 R13 2.67566 -0.00003 0.00000 -0.00319 -0.00319 2.67247 R14 2.05202 -0.00004 0.00000 -0.00054 -0.00054 2.05148 R15 2.65862 -0.00043 0.00000 -0.00118 -0.00113 2.65749 R16 2.05014 -0.00005 0.00000 0.00038 0.00038 2.05051 R17 2.09806 0.00007 0.00000 -0.00005 -0.00005 2.09800 R18 2.09288 0.00039 0.00000 0.00138 0.00139 2.09427 R19 2.91007 0.00041 0.00000 0.00179 0.00180 2.91187 R20 4.27385 0.00016 0.00000 0.04733 0.04735 4.32120 R21 2.09766 0.00004 0.00000 -0.00008 -0.00008 2.09758 R22 2.09616 -0.00018 0.00000 -0.00082 -0.00080 2.09536 R23 4.34281 -0.00011 0.00000 -0.02649 -0.02651 4.31630 R24 2.74335 -0.00010 0.00000 -0.00037 -0.00039 2.74296 R25 2.74684 0.00026 0.00000 -0.00082 -0.00080 2.74603 R26 2.07489 -0.00015 0.00000 -0.00122 -0.00119 2.07370 R27 2.07519 -0.00002 0.00000 0.00044 0.00044 2.07563 A1 1.86278 0.00042 0.00000 0.01615 0.01612 1.87890 A2 1.50740 -0.00033 0.00000 0.00803 0.00808 1.51548 A3 1.80021 -0.00016 0.00000 -0.01183 -0.01184 1.78837 A4 2.31283 0.00003 0.00000 -0.00488 -0.00505 2.30778 A5 1.90898 -0.00003 0.00000 -0.00061 -0.00059 1.90839 A6 1.94734 0.00002 0.00000 -0.00285 -0.00285 1.94449 A7 1.65178 0.00014 0.00000 0.01172 0.01180 1.66359 A8 1.72141 -0.00018 0.00000 -0.00759 -0.00757 1.71384 A9 1.67127 0.00005 0.00000 0.01340 0.01334 1.68461 A10 2.10764 0.00007 0.00000 -0.00052 -0.00055 2.10710 A11 2.10654 -0.00002 0.00000 -0.00441 -0.00457 2.10197 A12 2.00642 -0.00005 0.00000 -0.00176 -0.00176 2.00466 A13 1.68280 0.00010 0.00000 -0.00610 -0.00603 1.67677 A14 1.70403 0.00011 0.00000 0.00584 0.00584 1.70988 A15 1.72286 -0.00005 0.00000 -0.01607 -0.01611 1.70675 A16 2.10493 0.00009 0.00000 0.00063 0.00061 2.10553 A17 2.08908 -0.00012 0.00000 0.00420 0.00406 2.09313 A18 1.99969 -0.00004 0.00000 0.00242 0.00243 2.00212 A19 1.89946 -0.00058 0.00000 -0.01693 -0.01697 1.88249 A20 2.28688 -0.00009 0.00000 0.00717 0.00710 2.29398 A21 1.90362 -0.00021 0.00000 -0.00009 -0.00012 1.90349 A22 1.55199 0.00064 0.00000 -0.00025 -0.00015 1.55183 A23 1.78981 0.00028 0.00000 0.00275 0.00270 1.79251 A24 1.93498 0.00015 0.00000 0.00276 0.00271 1.93769 A25 2.11395 -0.00011 0.00000 0.00002 0.00000 2.11394 A26 2.06161 0.00025 0.00000 -0.00126 -0.00121 2.06040 A27 2.09486 -0.00012 0.00000 0.00127 0.00125 2.09611 A28 2.05524 -0.00010 0.00000 0.00159 0.00162 2.05685 A29 2.11534 0.00007 0.00000 -0.00032 -0.00033 2.11501 A30 2.09882 0.00001 0.00000 -0.00089 -0.00090 2.09791 A31 1.88095 0.00004 0.00000 0.00065 0.00067 1.88162 A32 1.92053 0.00005 0.00000 -0.00049 -0.00051 1.92002 A33 1.96972 -0.00011 0.00000 -0.00052 -0.00051 1.96921 A34 1.84679 0.00001 0.00000 -0.00022 -0.00019 1.84659 A35 1.91189 0.00002 0.00000 0.00020 0.00018 1.91207 A36 1.92925 0.00000 0.00000 0.00041 0.00040 1.92965 A37 2.15430 -0.00024 0.00000 -0.00760 -0.00773 2.14657 A38 1.96884 0.00004 0.00000 -0.00017 -0.00018 1.96865 A39 1.88681 0.00001 0.00000 -0.00079 -0.00076 1.88604 A40 1.91579 -0.00004 0.00000 0.00033 0.00032 1.91610 A41 1.91298 -0.00004 0.00000 -0.00035 -0.00036 1.91262 A42 1.92934 0.00004 0.00000 0.00088 0.00090 1.93024 A43 1.84553 -0.00001 0.00000 0.00007 0.00007 1.84560 A44 2.14280 0.00004 0.00000 0.01226 0.01220 2.15500 A45 1.87332 0.00014 0.00000 0.00188 0.00184 1.87516 A46 1.87511 -0.00006 0.00000 -0.00068 -0.00073 1.87438 A47 1.86160 0.00016 0.00000 0.00049 0.00047 1.86207 A48 1.89845 0.00022 0.00000 0.00041 0.00038 1.89883 A49 1.89005 -0.00022 0.00000 -0.00134 -0.00132 1.88872 A50 1.89713 -0.00021 0.00000 0.00123 0.00124 1.89836 A51 1.88766 0.00008 0.00000 0.00006 0.00006 1.88772 A52 2.02258 -0.00002 0.00000 -0.00076 -0.00073 2.02185 A53 1.06659 0.00015 0.00000 -0.00164 -0.00170 1.06489 A54 1.81957 0.00016 0.00000 -0.01030 -0.01035 1.80922 A55 1.80163 -0.00006 0.00000 -0.00602 -0.00609 1.79554 D1 -1.00491 0.00013 0.00000 -0.00722 -0.00736 -1.01227 D2 -3.13585 0.00006 0.00000 -0.00793 -0.00802 3.13932 D3 1.11618 0.00014 0.00000 -0.00763 -0.00766 1.10852 D4 1.32461 0.00012 0.00000 -0.00637 -0.00635 1.31826 D5 -0.80633 0.00005 0.00000 -0.00708 -0.00701 -0.81334 D6 -2.83748 0.00013 0.00000 -0.00679 -0.00665 -2.84413 D7 -3.01572 0.00006 0.00000 -0.00776 -0.00778 -3.02350 D8 1.13653 -0.00001 0.00000 -0.00847 -0.00844 1.12809 D9 -0.89463 0.00007 0.00000 -0.00817 -0.00808 -0.90271 D10 -0.01336 -0.00003 0.00000 0.00943 0.00943 -0.00393 D11 1.83126 0.00027 0.00000 -0.00356 -0.00361 1.82765 D12 -1.95324 0.00004 0.00000 0.01476 0.01478 -1.93846 D13 -1.77107 0.00001 0.00000 -0.01577 -0.01572 -1.78679 D14 0.07355 0.00032 0.00000 -0.02876 -0.02876 0.04479 D15 2.57224 0.00008 0.00000 -0.01044 -0.01037 2.56187 D16 1.92295 -0.00002 0.00000 0.00344 0.00340 1.92635 D17 -2.51562 0.00029 0.00000 -0.00956 -0.00964 -2.52526 D18 -0.01694 0.00005 0.00000 0.00876 0.00875 -0.00818 D19 1.95439 0.00035 0.00000 0.01300 0.01295 1.96734 D20 -0.02299 -0.00004 0.00000 0.00063 0.00063 -0.02236 D21 -2.73562 -0.00007 0.00000 0.01641 0.01644 -2.71918 D22 -1.82876 0.00003 0.00000 0.01092 0.01086 -1.81790 D23 1.14182 0.00014 0.00000 0.01128 0.01123 1.15305 D24 -0.03258 -0.00007 0.00000 0.00919 0.00920 -0.02338 D25 2.93801 0.00003 0.00000 0.00956 0.00957 2.94758 D26 2.71765 -0.00011 0.00000 -0.01126 -0.01123 2.70642 D27 -0.59495 -0.00001 0.00000 -0.01090 -0.01086 -0.60581 D28 -1.17574 -0.00016 0.00000 -0.00353 -0.00354 -1.17929 D29 2.98927 -0.00014 0.00000 -0.00244 -0.00245 2.98682 D30 0.98415 -0.00011 0.00000 -0.00226 -0.00227 0.98188 D31 0.55008 0.00004 0.00000 0.01769 0.01766 0.56774 D32 -1.56810 0.00006 0.00000 0.01878 0.01876 -1.54934 D33 2.70997 0.00008 0.00000 0.01896 0.01893 2.72890 D34 -2.96145 0.00002 0.00000 -0.00134 -0.00132 -2.96277 D35 1.20356 0.00004 0.00000 -0.00025 -0.00023 1.20333 D36 -0.80156 0.00007 0.00000 -0.00007 -0.00005 -0.80161 D37 1.03112 -0.00011 0.00000 -0.01080 -0.01074 1.02038 D38 -1.29739 -0.00013 0.00000 -0.01353 -0.01353 -1.31092 D39 3.04590 -0.00045 0.00000 -0.01649 -0.01646 3.02944 D40 -3.12036 0.00003 0.00000 -0.01028 -0.01024 -3.13060 D41 0.83432 0.00001 0.00000 -0.01302 -0.01304 0.82128 D42 -1.10558 -0.00031 0.00000 -0.01597 -0.01597 -1.12155 D43 -1.08836 0.00001 0.00000 -0.01001 -0.01001 -1.09837 D44 2.86631 -0.00002 0.00000 -0.01275 -0.01280 2.85351 D45 0.92642 -0.00033 0.00000 -0.01570 -0.01573 0.91068 D46 -1.17972 0.00016 0.00000 0.01386 0.01389 -1.16583 D47 1.78459 0.00011 0.00000 0.01621 0.01624 1.80083 D48 -2.97422 -0.00007 0.00000 0.01062 0.01061 -2.96361 D49 -0.00991 -0.00011 0.00000 0.01297 0.01296 0.00305 D50 0.63305 0.00013 0.00000 -0.00777 -0.00780 0.62525 D51 -2.68583 0.00009 0.00000 -0.00542 -0.00545 -2.69128 D52 -3.00001 0.00002 0.00000 -0.00036 -0.00035 -3.00036 D53 -0.99413 0.00008 0.00000 -0.00052 -0.00048 -0.99461 D54 1.16984 0.00004 0.00000 -0.00073 -0.00071 1.16914 D55 1.49306 -0.00003 0.00000 0.01562 0.01564 1.50869 D56 -2.78425 0.00002 0.00000 0.01546 0.01551 -2.76874 D57 -0.62028 -0.00002 0.00000 0.01525 0.01528 -0.60500 D58 -1.20960 0.00012 0.00000 -0.00121 -0.00124 -1.21084 D59 0.79628 0.00017 0.00000 -0.00138 -0.00137 0.79492 D60 2.96025 0.00013 0.00000 -0.00159 -0.00160 2.95866 D61 0.04991 -0.00004 0.00000 -0.01453 -0.01452 0.03539 D62 -1.96186 0.00057 0.00000 0.00337 0.00346 -1.95840 D63 2.68626 -0.00028 0.00000 0.00188 0.00187 2.68814 D64 -0.01273 -0.00013 0.00000 0.00660 0.00659 -0.00614 D65 -2.97879 -0.00009 0.00000 0.00422 0.00421 -2.97458 D66 2.95979 -0.00002 0.00000 0.00684 0.00683 2.96662 D67 -0.00627 0.00001 0.00000 0.00446 0.00445 -0.00182 D68 1.67485 -0.00001 0.00000 0.02746 0.02739 1.70224 D69 -2.58089 0.00007 0.00000 0.02786 0.02782 -2.55307 D70 -0.51242 0.00010 0.00000 0.02818 0.02812 -0.48430 D71 0.04126 -0.00003 0.00000 -0.01933 -0.01934 0.02193 D72 2.14452 -0.00002 0.00000 -0.02069 -0.02068 2.12384 D73 -2.11112 -0.00003 0.00000 -0.02030 -0.02029 -2.13141 D74 -2.05439 -0.00002 0.00000 -0.01996 -0.01998 -2.07436 D75 0.04887 -0.00001 0.00000 -0.02131 -0.02132 0.02756 D76 2.07641 -0.00002 0.00000 -0.02092 -0.02093 2.05549 D77 2.20043 -0.00004 0.00000 -0.02004 -0.02007 2.18036 D78 -1.97949 -0.00004 0.00000 -0.02140 -0.02141 -2.00091 D79 0.04805 -0.00004 0.00000 -0.02101 -0.02103 0.02702 D80 0.53203 -0.00007 0.00000 -0.01553 -0.01558 0.51645 D81 -1.16857 0.00006 0.00000 -0.01365 -0.01367 -1.18224 D82 -1.76121 0.00006 0.00000 0.02093 0.02097 -1.74024 D83 0.42160 0.00010 0.00000 0.02156 0.02159 0.44320 D84 2.49069 0.00007 0.00000 0.02165 0.02167 2.51236 D85 -0.49073 -0.00012 0.00000 -0.00794 -0.00791 -0.49864 D86 1.23994 0.00012 0.00000 -0.01692 -0.01690 1.22304 D87 -0.06268 0.00000 0.00000 0.01455 0.01455 -0.04814 D88 1.98065 -0.00004 0.00000 0.01646 0.01644 1.99709 D89 -2.09074 -0.00007 0.00000 0.01489 0.01490 -2.07584 D90 0.05270 0.00002 0.00000 -0.00946 -0.00944 0.04326 D91 -1.99151 -0.00022 0.00000 -0.01083 -0.01077 -2.00228 D92 2.08234 -0.00011 0.00000 -0.01074 -0.01071 2.07163 D93 -0.46377 -0.00018 0.00000 -0.00462 -0.00461 -0.46838 D94 -1.56518 -0.00035 0.00000 -0.00053 -0.00048 -1.56567 D95 1.55677 0.00002 0.00000 -0.00316 -0.00318 1.55359 D96 0.45536 -0.00014 0.00000 0.00094 0.00095 0.45631 D97 -2.59718 -0.00005 0.00000 -0.00264 -0.00265 -2.59983 D98 2.58459 -0.00021 0.00000 0.00145 0.00148 2.58607 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.066854 0.001800 NO RMS Displacement 0.013790 0.001200 NO Predicted change in Energy=-9.855609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662367 0.714227 -0.940295 2 6 0 -1.118360 1.366755 0.100651 3 6 0 -1.118920 -1.342007 0.018553 4 6 0 0.643874 -0.686243 -0.977066 5 1 0 0.431524 1.457852 -1.678092 6 1 0 0.425374 -1.373742 -1.773207 7 6 0 -2.009054 0.741249 -0.763335 8 1 0 -2.569335 1.309351 -1.499454 9 6 0 -2.013651 -0.664418 -0.804620 10 1 0 -2.578008 -1.186158 -1.570582 11 1 0 -0.965035 -2.415385 -0.092959 12 1 0 -0.947608 2.440942 0.042101 13 6 0 -0.795202 -0.797404 1.387360 14 1 0 -1.560621 -1.179942 2.094731 15 1 0 0.172536 -1.207035 1.739330 16 6 0 -0.778217 0.742828 1.429271 17 1 0 -1.515085 1.102838 2.177270 18 1 0 0.207855 1.112710 1.776150 19 8 0 1.673990 -1.183747 -0.145594 20 8 0 1.693483 1.145455 -0.079567 21 6 0 2.327548 -0.041998 0.467725 22 1 0 2.148068 -0.071121 1.549912 23 1 0 3.381039 -0.041593 0.156950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.163412 0.000000 3 C 2.884523 2.710006 0.000000 4 C 1.401075 2.912344 2.128081 0.000000 5 H 1.072665 2.361010 3.622388 2.265761 0.000000 6 H 2.260425 3.661255 2.365641 1.074354 2.833198 7 C 2.677412 1.389628 2.396590 3.020173 2.703095 8 H 3.333276 2.160778 3.381974 3.818377 3.009838 9 C 3.013327 2.397234 1.391864 2.663204 3.353486 10 H 3.809036 3.382449 2.163002 3.314016 4.007447 11 H 3.627794 3.790195 1.090071 2.521937 4.411915 12 H 2.557082 1.089248 3.786899 3.653875 2.414029 13 C 3.134886 2.538431 1.508316 2.770164 3.998503 14 H 4.211999 3.264601 2.128821 3.813067 5.016054 15 H 3.333403 3.313017 2.155725 2.805743 4.341368 16 C 2.773255 1.506723 2.540225 3.139275 3.410343 17 H 3.822503 2.130584 3.285464 4.220398 4.333490 18 H 2.782884 2.151902 3.297743 3.317611 3.478641 19 O 2.292866 3.789843 2.802202 1.414212 3.297016 20 O 1.410677 2.826289 3.755889 2.293971 2.060440 21 C 2.308078 3.740803 3.710784 2.310244 3.232489 22 H 3.004199 3.851934 3.825365 3.004429 3.962864 23 H 3.027605 4.714998 4.686135 3.032101 3.783564 6 7 8 9 10 6 H 0.000000 7 C 3.379271 0.000000 8 H 4.030163 1.085599 0.000000 9 C 2.718482 1.406282 2.165028 0.000000 10 H 3.016048 2.165700 2.496538 1.085085 0.000000 11 H 2.416918 3.391713 4.292513 2.161467 2.509193 12 H 4.442098 2.159711 2.507367 3.390671 4.291248 13 C 3.436736 2.909704 3.989944 2.511390 3.475478 14 H 4.352319 3.472839 4.486898 2.979470 3.803898 15 H 3.525569 3.849478 4.933536 3.397872 4.303656 16 C 4.022980 2.514455 3.479437 2.914946 3.994917 17 H 5.050257 3.003649 3.830455 3.501918 4.518374 18 H 4.339089 3.391408 4.298957 3.841048 4.924068 19 O 2.060161 4.201431 5.104339 3.781893 4.484427 20 O 3.289813 3.786779 4.496060 4.188578 5.089713 21 C 3.227008 4.575489 5.447513 4.566429 5.433992 22 H 3.963283 4.826253 5.784308 4.818270 5.772052 23 H 3.773073 5.523845 6.322632 5.514999 6.309092 11 12 13 14 15 11 H 0.000000 12 H 4.858236 0.000000 13 C 2.199557 3.509962 0.000000 14 H 2.582059 4.207123 1.110215 0.000000 15 H 2.472137 4.176488 1.108241 1.769429 0.000000 16 C 3.510897 2.199210 1.540895 2.179917 2.191355 17 H 4.223078 2.582924 2.180163 2.284726 2.894024 18 H 4.161333 2.471077 2.192216 2.912946 2.320306 19 O 2.912757 4.477317 2.931913 3.934689 2.409947 20 O 4.443813 2.944223 3.481397 4.552388 3.340041 21 C 4.097369 4.131923 3.341845 4.365767 2.760139 22 H 4.229185 4.262295 3.035909 3.909051 2.286680 23 H 4.958397 4.991328 4.418840 5.428705 3.762535 16 17 18 19 20 16 C 0.000000 17 H 1.109993 0.000000 18 H 1.108817 1.769044 0.000000 19 O 3.493595 4.560084 3.334121 0.000000 20 O 2.923696 3.923014 2.377362 2.330219 0.000000 21 C 3.344592 4.358787 2.745619 1.451512 1.453139 22 H 3.039771 3.897493 2.284089 2.082649 2.083724 23 H 4.419675 5.418805 3.744772 2.076070 2.076745 21 22 23 21 C 0.000000 22 H 1.097356 0.000000 23 H 1.098374 1.860493 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627018 0.678227 -1.011852 2 6 0 -1.116691 1.355015 0.075249 3 6 0 -1.074290 -1.354179 0.126283 4 6 0 0.631009 -0.722457 -0.978982 5 1 0 0.350879 1.380648 -1.774061 6 1 0 0.389232 -1.451944 -1.729734 7 6 0 -2.033978 0.673984 -0.715855 8 1 0 -2.636087 1.196265 -1.452885 9 6 0 -2.016218 -0.731907 -0.687862 10 1 0 -2.604972 -1.299540 -1.401003 11 1 0 -0.907063 -2.429351 0.060737 12 1 0 -0.967214 2.427392 -0.043602 13 6 0 -0.699525 -0.737302 1.450682 14 1 0 -1.426082 -1.095572 2.209849 15 1 0 0.289793 -1.114348 1.778225 16 6 0 -0.707199 0.803188 1.416150 17 1 0 -1.416210 1.188912 2.178124 18 1 0 0.286794 1.204621 1.699532 19 8 0 1.705439 -1.162445 -0.171512 20 8 0 1.687766 1.167185 -0.220813 21 6 0 2.365846 0.018094 0.354868 22 1 0 2.235127 0.040207 1.444187 23 1 0 3.404335 0.018814 -0.002855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011599 1.0968738 1.0219592 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3104187088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.013797 -0.000393 0.005480 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.541350361078E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 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 -0.000090382 -0.000230095 -0.000133393 2 6 -0.000132056 -0.000140019 0.000052226 3 6 -0.000336219 -0.000067247 -0.000025449 4 6 0.000240399 0.000572527 0.000008734 5 1 0.000139002 -0.000043444 -0.000138273 6 1 -0.000354287 -0.000027646 0.000366229 7 6 -0.000023381 0.000213970 0.000133386 8 1 0.000019718 -0.000005733 -0.000018884 9 6 0.000497668 -0.000296037 0.000077827 10 1 0.000019680 -0.000006510 -0.000012697 11 1 0.000094846 0.000131638 -0.000101915 12 1 -0.000013763 -0.000000013 0.000009587 13 6 0.000043959 -0.000004308 -0.000084663 14 1 0.000044490 -0.000002240 0.000049455 15 1 0.000060691 -0.000041356 -0.000108692 16 6 -0.000076884 0.000017173 -0.000044401 17 1 -0.000050796 0.000014503 -0.000055609 18 1 0.000031459 -0.000011478 0.000148628 19 8 -0.000228545 -0.000106940 -0.000113649 20 8 0.000195265 -0.000064792 -0.000017642 21 6 0.000051969 0.000027266 -0.000019908 22 1 -0.000144330 0.000064212 -0.000004910 23 1 0.000011497 0.000006572 0.000034015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572527 RMS 0.000151540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416415 RMS 0.000078623 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 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09758 -0.00067 0.00110 0.00145 0.00277 Eigenvalues --- 0.00596 0.01039 0.01114 0.01137 0.01472 Eigenvalues --- 0.01619 0.01701 0.01821 0.02227 0.02238 Eigenvalues --- 0.02407 0.02436 0.02601 0.02694 0.03053 Eigenvalues --- 0.03131 0.03487 0.03739 0.03892 0.04129 Eigenvalues --- 0.04382 0.04412 0.04813 0.05145 0.05196 Eigenvalues --- 0.05362 0.05623 0.06166 0.07386 0.09078 Eigenvalues --- 0.10161 0.10265 0.10760 0.12985 0.14669 Eigenvalues --- 0.19299 0.19794 0.23051 0.23324 0.23657 Eigenvalues --- 0.24280 0.25749 0.26176 0.26283 0.26346 Eigenvalues --- 0.26560 0.26730 0.27452 0.27946 0.29156 Eigenvalues --- 0.31161 0.32240 0.32623 0.34416 0.42003 Eigenvalues --- 0.44648 0.49439 0.57909 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R15 R5 1 0.59052 0.58052 -0.15750 0.14792 -0.14413 D17 R9 D15 D63 D21 1 -0.13891 -0.13683 0.13427 0.11458 -0.11044 RFO step: Lambda0=2.952014905D-07 Lambda=-7.16810361D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.03182075 RMS(Int)= 0.00113622 Iteration 2 RMS(Cart)= 0.00114094 RMS(Int)= 0.00058901 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00058900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08826 0.00019 0.00000 -0.13997 -0.14051 3.94775 R2 2.64765 -0.00031 0.00000 -0.00170 -0.00225 2.64539 R3 2.02704 0.00004 0.00000 0.00589 0.00589 2.03294 R4 2.66579 0.00006 0.00000 0.01348 0.01328 2.67908 R5 2.62602 -0.00015 0.00000 0.00752 0.00792 2.63394 R6 2.05838 0.00000 0.00000 0.00302 0.00302 2.06140 R7 2.84729 -0.00003 0.00000 0.00563 0.00565 2.85295 R8 4.02149 -0.00026 0.00000 0.12288 0.12262 4.14411 R9 2.63024 -0.00042 0.00000 -0.00945 -0.00894 2.62130 R10 2.05994 -0.00011 0.00000 -0.00394 -0.00394 2.05599 R11 2.85030 -0.00010 0.00000 -0.00658 -0.00692 2.84338 R12 2.03023 -0.00018 0.00000 -0.00733 -0.00733 2.02290 R13 2.67247 -0.00009 0.00000 -0.01266 -0.01229 2.66018 R14 2.05148 0.00000 0.00000 -0.00183 -0.00183 2.04965 R15 2.65749 0.00012 0.00000 -0.00027 0.00070 2.65819 R16 2.05051 0.00000 0.00000 0.00186 0.00186 2.05237 R17 2.09800 0.00000 0.00000 -0.00056 -0.00056 2.09744 R18 2.09427 -0.00006 0.00000 0.00181 0.00152 2.09579 R19 2.91187 0.00003 0.00000 0.00079 0.00069 2.91256 R20 4.32120 -0.00007 0.00000 0.16701 0.16657 4.48777 R21 2.09758 0.00000 0.00000 0.00042 0.00042 2.09801 R22 2.09536 0.00009 0.00000 -0.00126 -0.00082 2.09454 R23 4.31630 0.00001 0.00000 -0.00009 0.00053 4.31683 R24 2.74296 0.00003 0.00000 0.00612 0.00624 2.74920 R25 2.74603 -0.00010 0.00000 -0.00576 -0.00629 2.73975 R26 2.07370 0.00004 0.00000 -0.00067 -0.00036 2.07334 R27 2.07563 0.00000 0.00000 0.00034 0.00034 2.07596 A1 1.87890 -0.00018 0.00000 0.00116 0.00055 1.87945 A2 1.51548 0.00015 0.00000 0.07271 0.07405 1.58953 A3 1.78837 0.00004 0.00000 0.00325 0.00297 1.79134 A4 2.30778 -0.00003 0.00000 -0.02497 -0.02696 2.28082 A5 1.90839 0.00002 0.00000 -0.00873 -0.00865 1.89974 A6 1.94449 0.00001 0.00000 -0.00924 -0.01109 1.93340 A7 1.66359 -0.00007 0.00000 0.02068 0.02134 1.68493 A8 1.71384 0.00002 0.00000 -0.01052 -0.01066 1.70318 A9 1.68461 0.00005 0.00000 0.04697 0.04678 1.73139 A10 2.10710 0.00000 0.00000 -0.00383 -0.00393 2.10316 A11 2.10197 0.00000 0.00000 -0.01362 -0.01515 2.08682 A12 2.00466 0.00000 0.00000 -0.00509 -0.00533 1.99933 A13 1.67677 -0.00010 0.00000 -0.03069 -0.02994 1.64683 A14 1.70988 -0.00002 0.00000 0.00574 0.00585 1.71572 A15 1.70675 0.00001 0.00000 -0.03874 -0.03904 1.66771 A16 2.10553 -0.00004 0.00000 0.00250 0.00221 2.10774 A17 2.09313 0.00006 0.00000 0.01660 0.01509 2.10822 A18 2.00212 0.00002 0.00000 0.00832 0.00774 2.00986 A19 1.88249 0.00023 0.00000 0.00073 0.00028 1.88277 A20 2.29398 0.00006 0.00000 0.03078 0.02829 2.32227 A21 1.90349 0.00006 0.00000 0.01007 0.00959 1.91308 A22 1.55183 -0.00028 0.00000 -0.08270 -0.08131 1.47052 A23 1.79251 -0.00010 0.00000 -0.00728 -0.00720 1.78531 A24 1.93769 -0.00005 0.00000 0.01289 0.01084 1.94853 A25 2.11394 0.00002 0.00000 0.00195 0.00183 2.11578 A26 2.06040 -0.00005 0.00000 -0.00703 -0.00687 2.05353 A27 2.09611 0.00002 0.00000 0.00346 0.00339 2.09950 A28 2.05685 0.00006 0.00000 0.00638 0.00663 2.06348 A29 2.11501 -0.00003 0.00000 -0.00139 -0.00153 2.11348 A30 2.09791 -0.00002 0.00000 -0.00345 -0.00358 2.09433 A31 1.88162 0.00002 0.00000 0.00804 0.00823 1.88984 A32 1.92002 -0.00003 0.00000 -0.00771 -0.00779 1.91224 A33 1.96921 0.00000 0.00000 -0.00166 -0.00159 1.96762 A34 1.84659 -0.00001 0.00000 -0.00166 -0.00163 1.84496 A35 1.91207 0.00000 0.00000 0.00033 0.00032 1.91239 A36 1.92965 0.00002 0.00000 0.00283 0.00263 1.93228 A37 2.14657 0.00002 0.00000 -0.01353 -0.01460 2.13197 A38 1.96865 -0.00003 0.00000 0.00111 0.00122 1.96987 A39 1.88604 0.00001 0.00000 -0.00771 -0.00759 1.87845 A40 1.91610 0.00001 0.00000 0.00698 0.00683 1.92293 A41 1.91262 0.00002 0.00000 -0.00003 -0.00025 1.91237 A42 1.93024 0.00000 0.00000 -0.00206 -0.00238 1.92786 A43 1.84560 0.00001 0.00000 0.00158 0.00206 1.84766 A44 2.15500 -0.00007 0.00000 0.02618 0.02385 2.17885 A45 1.87516 -0.00001 0.00000 -0.00139 -0.00193 1.87323 A46 1.87438 -0.00002 0.00000 0.00123 0.00117 1.87554 A47 1.86207 -0.00005 0.00000 0.00079 0.00057 1.86264 A48 1.89883 -0.00008 0.00000 -0.00113 -0.00096 1.89787 A49 1.88872 0.00009 0.00000 -0.00037 -0.00030 1.88842 A50 1.89836 0.00008 0.00000 0.00060 0.00006 1.89842 A51 1.88772 -0.00005 0.00000 0.00165 0.00171 1.88943 A52 2.02185 0.00000 0.00000 -0.00136 -0.00095 2.02090 A53 1.06489 0.00003 0.00000 -0.02264 -0.02235 1.04254 A54 1.80922 -0.00001 0.00000 -0.04864 -0.04851 1.76072 A55 1.79554 0.00004 0.00000 0.01297 0.01132 1.80686 D1 -1.01227 -0.00003 0.00000 -0.03250 -0.03282 -1.04509 D2 3.13932 -0.00001 0.00000 -0.03117 -0.03141 3.10791 D3 1.10852 -0.00003 0.00000 -0.03405 -0.03397 1.07455 D4 1.31826 -0.00004 0.00000 -0.03096 -0.03068 1.28758 D5 -0.81334 -0.00002 0.00000 -0.02963 -0.02927 -0.84261 D6 -2.84413 -0.00004 0.00000 -0.03251 -0.03184 -2.87597 D7 -3.02350 0.00000 0.00000 -0.02465 -0.02469 -3.04820 D8 1.12809 0.00002 0.00000 -0.02333 -0.02328 1.10480 D9 -0.90271 0.00000 0.00000 -0.02620 -0.02585 -0.92856 D10 -0.00393 0.00003 0.00000 0.03258 0.03283 0.02890 D11 1.82765 -0.00012 0.00000 -0.06910 -0.06991 1.75774 D12 -1.93846 0.00000 0.00000 0.03587 0.03648 -1.90198 D13 -1.78679 0.00000 0.00000 -0.06080 -0.05980 -1.84659 D14 0.04479 -0.00014 0.00000 -0.16248 -0.16254 -0.11775 D15 2.56187 -0.00003 0.00000 -0.05751 -0.05615 2.50572 D16 1.92635 -0.00001 0.00000 0.03281 0.03247 1.95883 D17 -2.52526 -0.00015 0.00000 -0.06887 -0.07027 -2.59553 D18 -0.00818 -0.00003 0.00000 0.03610 0.03612 0.02794 D19 1.96734 -0.00016 0.00000 -0.01029 -0.01102 1.95633 D20 -0.02236 0.00001 0.00000 -0.00970 -0.00962 -0.03198 D21 -2.71918 0.00002 0.00000 0.06876 0.06890 -2.65028 D22 -1.81790 0.00004 0.00000 0.03833 0.03815 -1.77975 D23 1.15305 0.00000 0.00000 0.02792 0.02785 1.18090 D24 -0.02338 0.00001 0.00000 0.03801 0.03801 0.01463 D25 2.94758 -0.00003 0.00000 0.02760 0.02771 2.97528 D26 2.70642 0.00002 0.00000 -0.02692 -0.02655 2.67988 D27 -0.60581 -0.00002 0.00000 -0.03733 -0.03685 -0.64266 D28 -1.17929 0.00004 0.00000 0.00470 0.00450 -1.17479 D29 2.98682 0.00004 0.00000 0.00935 0.00925 2.99607 D30 0.98188 0.00002 0.00000 0.00803 0.00741 0.98928 D31 0.56774 -0.00001 0.00000 0.05509 0.05473 0.62247 D32 -1.54934 -0.00002 0.00000 0.05975 0.05949 -1.48985 D33 2.72890 -0.00003 0.00000 0.05842 0.05764 2.78654 D34 -2.96277 0.00000 0.00000 -0.00580 -0.00567 -2.96844 D35 1.20333 -0.00001 0.00000 -0.00114 -0.00091 1.20242 D36 -0.80161 -0.00002 0.00000 -0.00247 -0.00276 -0.80437 D37 1.02038 0.00002 0.00000 -0.02870 -0.02844 0.99194 D38 -1.31092 0.00001 0.00000 -0.02709 -0.02737 -1.33830 D39 3.02944 0.00013 0.00000 -0.02044 -0.02088 3.00856 D40 -3.13060 -0.00005 0.00000 -0.03201 -0.03178 3.12081 D41 0.82128 -0.00006 0.00000 -0.03041 -0.03071 0.79057 D42 -1.12155 0.00007 0.00000 -0.02376 -0.02422 -1.14576 D43 -1.09837 -0.00002 0.00000 -0.03083 -0.03113 -1.12950 D44 2.85351 -0.00004 0.00000 -0.02922 -0.03006 2.82345 D45 0.91068 0.00009 0.00000 -0.02257 -0.02357 0.88712 D46 -1.16583 -0.00004 0.00000 0.02365 0.02386 -1.14197 D47 1.80083 -0.00002 0.00000 0.03329 0.03371 1.83453 D48 -2.96361 0.00005 0.00000 0.03562 0.03527 -2.92834 D49 0.00305 0.00008 0.00000 0.04526 0.04511 0.04816 D50 0.62525 -0.00007 0.00000 -0.03688 -0.03738 0.58786 D51 -2.69128 -0.00005 0.00000 -0.02724 -0.02754 -2.71882 D52 -3.00036 -0.00003 0.00000 0.00399 0.00410 -2.99626 D53 -0.99461 -0.00004 0.00000 0.00241 0.00258 -0.99203 D54 1.16914 -0.00004 0.00000 -0.00090 -0.00096 1.16817 D55 1.50869 0.00006 0.00000 0.05984 0.06013 1.56882 D56 -2.76874 0.00005 0.00000 0.05827 0.05860 -2.71014 D57 -0.60500 0.00005 0.00000 0.05496 0.05506 -0.54994 D58 -1.21084 -0.00004 0.00000 -0.00697 -0.00718 -1.21801 D59 0.79492 -0.00005 0.00000 -0.00854 -0.00870 0.78621 D60 2.95866 -0.00005 0.00000 -0.01185 -0.01224 2.94642 D61 0.03539 0.00003 0.00000 -0.04782 -0.04782 -0.01243 D62 -1.95840 -0.00020 0.00000 -0.04921 -0.04850 -2.00690 D63 2.68814 0.00016 0.00000 0.04146 0.04114 2.72927 D64 -0.00614 0.00007 0.00000 0.03133 0.03144 0.02530 D65 -2.97458 0.00004 0.00000 0.02158 0.02151 -2.95307 D66 2.96662 0.00002 0.00000 0.02089 0.02110 2.98772 D67 -0.00182 0.00000 0.00000 0.01115 0.01116 0.00935 D68 1.70224 -0.00001 0.00000 0.05971 0.05956 1.76180 D69 -2.55307 0.00000 0.00000 0.06443 0.06447 -2.48860 D70 -0.48430 0.00001 0.00000 0.06535 0.06529 -0.41900 D71 0.02193 -0.00002 0.00000 -0.06156 -0.06134 -0.03942 D72 2.12384 -0.00003 0.00000 -0.07065 -0.07034 2.05350 D73 -2.13141 -0.00001 0.00000 -0.06994 -0.06936 -2.20078 D74 -2.07436 -0.00004 0.00000 -0.07090 -0.07096 -2.14532 D75 0.02756 -0.00005 0.00000 -0.07998 -0.07996 -0.05240 D76 2.05549 -0.00003 0.00000 -0.07927 -0.07898 1.97651 D77 2.18036 -0.00005 0.00000 -0.07072 -0.07070 2.10966 D78 -2.00091 -0.00005 0.00000 -0.07981 -0.07970 -2.08061 D79 0.02702 -0.00003 0.00000 -0.07910 -0.07872 -0.05170 D80 0.51645 0.00001 0.00000 -0.02391 -0.02433 0.49211 D81 -1.18224 -0.00004 0.00000 -0.06063 -0.06075 -1.24299 D82 -1.74024 0.00005 0.00000 0.09203 0.09281 -1.64743 D83 0.44320 0.00001 0.00000 0.09697 0.09756 0.54076 D84 2.51236 0.00004 0.00000 0.09677 0.09721 2.60957 D85 -0.49864 0.00000 0.00000 -0.05209 -0.05188 -0.55052 D86 1.22304 -0.00003 0.00000 -0.11830 -0.11824 1.10480 D87 -0.04814 -0.00002 0.00000 0.04105 0.04083 -0.00730 D88 1.99709 0.00001 0.00000 0.04160 0.04072 2.03781 D89 -2.07584 0.00001 0.00000 0.03891 0.03870 -2.03714 D90 0.04326 0.00001 0.00000 -0.01952 -0.01934 0.02392 D91 -2.00228 0.00008 0.00000 -0.01892 -0.01855 -2.02083 D92 2.07163 0.00006 0.00000 -0.01872 -0.01855 2.05308 D93 -0.46838 0.00013 0.00000 0.02687 0.02682 -0.44156 D94 -1.56567 0.00010 0.00000 0.05478 0.05586 -1.50981 D95 1.55359 0.00008 0.00000 0.02752 0.02702 1.58061 D96 0.45631 0.00005 0.00000 0.05543 0.05605 0.51235 D97 -2.59983 0.00008 0.00000 0.02921 0.02864 -2.57119 D98 2.58607 0.00005 0.00000 0.05711 0.05767 2.64374 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.119418 0.001800 NO RMS Displacement 0.031811 0.001200 NO Predicted change in Energy=-2.195330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648106 0.732781 -0.938782 2 6 0 -1.066049 1.343338 0.087406 3 6 0 -1.171603 -1.364046 0.033488 4 6 0 0.652086 -0.666848 -0.965103 5 1 0 0.459984 1.448310 -1.719769 6 1 0 0.387480 -1.384475 -1.714041 7 6 0 -1.986558 0.742887 -0.769832 8 1 0 -2.531339 1.323926 -1.506056 9 6 0 -2.025557 -0.662785 -0.805042 10 1 0 -2.595922 -1.170980 -1.577031 11 1 0 -1.021224 -2.434035 -0.093867 12 1 0 -0.886124 2.418263 0.041528 13 6 0 -0.809861 -0.824364 1.390643 14 1 0 -1.552799 -1.200765 2.124324 15 1 0 0.165985 -1.244164 1.709189 16 6 0 -0.779659 0.716084 1.430452 17 1 0 -1.546143 1.084761 2.144007 18 1 0 0.194165 1.074535 1.819924 19 8 0 1.663580 -1.152525 -0.115022 20 8 0 1.692757 1.177855 -0.089958 21 6 0 2.337447 0.001479 0.460012 22 1 0 2.187157 -0.007928 1.546792 23 1 0 3.382655 -0.007889 0.121970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.089060 0.000000 3 C 2.941654 2.709976 0.000000 4 C 1.399882 2.846157 2.192968 0.000000 5 H 1.075784 2.367631 3.693958 2.253956 0.000000 6 H 2.269742 3.577558 2.342011 1.070474 2.833719 7 C 2.640095 1.393821 2.397632 2.997986 2.717640 8 H 3.283310 2.164850 3.382938 3.793416 3.001526 9 C 3.018935 2.396174 1.387133 2.682425 3.386940 10 H 3.815152 3.381221 2.158641 3.343375 4.027358 11 H 3.678216 3.781986 1.087985 2.584950 4.462078 12 H 2.481071 1.090845 3.793075 3.591281 2.419706 13 C 3.158574 2.542241 1.504654 2.776984 4.056133 14 H 4.238538 3.295211 2.131565 3.832903 5.083890 15 H 3.339536 3.292909 2.147437 2.778746 4.369623 16 C 2.766235 1.509714 2.536152 3.114655 3.463633 17 H 3.800290 2.127664 3.254416 4.191289 4.368692 18 H 2.816615 2.159170 3.317130 3.316396 3.569285 19 O 2.294373 3.704211 2.846938 1.407708 3.284539 20 O 1.417706 2.769451 3.831587 2.291682 2.061349 21 C 2.311991 3.677392 3.789461 2.306092 3.220191 22 H 3.015859 3.813014 3.925609 3.016660 3.971671 23 H 3.025152 4.649513 4.752710 3.011970 3.748936 6 7 8 9 10 6 H 0.000000 7 C 3.324644 0.000000 8 H 3.987254 1.084628 0.000000 9 C 2.677660 1.406653 2.166623 0.000000 10 H 2.994167 2.164667 2.496751 1.086069 0.000000 11 H 2.389767 3.388456 4.289172 2.156799 2.504947 12 H 4.377774 2.162440 2.509846 3.392321 4.292529 13 C 3.374377 2.916941 3.996187 2.514967 3.480984 14 H 4.304821 3.513128 4.528937 3.015644 3.845650 15 H 3.433257 3.837624 4.920208 3.385590 4.293335 16 C 3.957575 2.509696 3.472886 2.907056 3.988080 17 H 4.971977 2.966699 3.788241 3.461307 4.476218 18 H 4.309642 3.401821 4.307287 3.851740 4.936216 19 O 2.058906 4.164717 5.066076 3.784931 4.503462 20 O 3.302565 3.766801 4.457540 4.210127 5.110889 21 C 3.232608 4.556229 5.414737 4.591015 5.464644 22 H 3.970737 4.832222 5.775632 4.868975 5.829992 23 H 3.773195 5.494308 6.276904 5.526029 6.323193 11 12 13 14 15 11 H 0.000000 12 H 4.856066 0.000000 13 C 2.199883 3.512913 0.000000 14 H 2.593049 4.228458 1.109920 0.000000 15 H 2.465009 4.159495 1.109044 1.768740 0.000000 16 C 3.507871 2.199513 1.541259 2.180256 2.194199 17 H 4.203040 2.575707 2.180465 2.285620 2.923070 18 H 4.177300 2.476958 2.190473 2.884707 2.321513 19 O 2.975044 4.390446 2.914212 3.919451 2.361977 20 O 4.517905 2.864704 3.530462 4.592877 3.381441 21 C 4.185592 4.050603 3.384324 4.398789 2.797735 22 H 4.344130 4.194911 3.110156 3.967830 2.374824 23 H 5.032586 4.910718 4.455710 5.458121 3.794022 16 17 18 19 20 16 C 0.000000 17 H 1.110216 0.000000 18 H 1.108381 1.770256 0.000000 19 O 3.442326 4.517851 3.295905 0.000000 20 O 2.939000 3.935700 2.429836 2.330697 0.000000 21 C 3.341970 4.369395 2.755807 1.454815 1.449811 22 H 3.056096 3.935500 2.284369 2.084673 2.080736 23 H 4.422795 5.438342 3.771095 2.078840 2.075248 21 22 23 21 C 0.000000 22 H 1.097163 0.000000 23 H 1.098553 1.859928 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639712 0.782155 -0.927040 2 6 0 -1.014606 1.349044 0.215780 3 6 0 -1.174536 -1.346327 -0.015230 4 6 0 0.615581 -0.612317 -1.047614 5 1 0 0.430535 1.552138 -1.648623 6 1 0 0.303878 -1.272924 -1.830145 7 6 0 -1.984034 0.823296 -0.636589 8 1 0 -2.550024 1.461833 -1.306174 9 6 0 -2.051608 -0.575904 -0.764448 10 1 0 -2.665710 -1.021083 -1.541777 11 1 0 -1.050635 -2.407454 -0.221070 12 1 0 -0.816275 2.421552 0.234078 13 6 0 -0.741945 -0.906207 1.357047 14 1 0 -1.458316 -1.319631 2.097192 15 1 0 0.238955 -1.362429 1.601331 16 6 0 -0.680358 0.627269 1.498962 17 1 0 -1.406816 0.958846 2.270256 18 1 0 0.316677 0.942594 1.866385 19 8 0 1.654671 -1.171016 -0.279638 20 8 0 1.729769 1.151474 -0.099230 21 6 0 2.375738 -0.069875 0.340068 22 1 0 2.274212 -0.150818 1.429521 23 1 0 3.404350 -0.073091 -0.045634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9028903 1.0977159 1.0220854 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3801229057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998172 -0.058135 0.000190 0.016538 Ang= -6.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.522149337348E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 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 -0.000287256 0.000868058 0.000983908 2 6 0.000584002 0.000735077 -0.000217363 3 6 0.001087410 0.000336708 0.000036451 4 6 -0.000253233 -0.002527333 0.000075214 5 1 -0.000464750 0.000251164 0.000571939 6 1 0.000791914 -0.000038842 -0.001367145 7 6 -0.000142552 -0.000903960 -0.000523310 8 1 -0.000039921 -0.000004507 0.000050129 9 6 -0.001805000 0.001343916 -0.000389406 10 1 -0.000018044 0.000042983 0.000000506 11 1 -0.000286557 -0.000517349 0.000423362 12 1 -0.000051928 0.000021148 0.000012774 13 6 -0.000137497 0.000130675 0.000309283 14 1 -0.000103609 -0.000046490 -0.000128137 15 1 0.000347392 0.000338666 0.000327556 16 6 0.000376568 -0.000166618 0.000102306 17 1 0.000122375 -0.000095641 0.000162430 18 1 -0.000204135 0.000105933 -0.000353185 19 8 0.001273715 0.000469380 0.000015723 20 8 -0.000323421 0.000406483 -0.000566881 21 6 -0.000194144 -0.000347345 0.000455925 22 1 -0.000282349 -0.000271502 -0.000023105 23 1 0.000011020 -0.000130603 0.000041026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527333 RMS 0.000593951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650150 RMS 0.000306410 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 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09749 0.00086 0.00119 0.00148 0.00189 Eigenvalues --- 0.00611 0.01040 0.01120 0.01141 0.01482 Eigenvalues --- 0.01630 0.01701 0.01825 0.02229 0.02241 Eigenvalues --- 0.02409 0.02446 0.02600 0.02700 0.03066 Eigenvalues --- 0.03135 0.03545 0.03754 0.03903 0.04150 Eigenvalues --- 0.04391 0.04414 0.04818 0.05144 0.05244 Eigenvalues --- 0.05445 0.05638 0.06179 0.07388 0.09085 Eigenvalues --- 0.10169 0.10260 0.10759 0.12984 0.14662 Eigenvalues --- 0.19293 0.19793 0.23043 0.23311 0.23658 Eigenvalues --- 0.24275 0.25736 0.26176 0.26281 0.26337 Eigenvalues --- 0.26561 0.26729 0.27453 0.27945 0.29158 Eigenvalues --- 0.31133 0.32236 0.32662 0.34432 0.42028 Eigenvalues --- 0.44660 0.49434 0.57944 Eigenvectors required to have negative eigenvalues: R1 R8 R2 R15 R5 1 0.58610 0.58515 -0.15715 0.14789 -0.14260 D17 R9 D15 D21 D63 1 -0.13802 -0.13758 0.13479 -0.11592 0.11028 RFO step: Lambda0=4.424904356D-06 Lambda=-3.68951676D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02064889 RMS(Int)= 0.00048472 Iteration 2 RMS(Cart)= 0.00047769 RMS(Int)= 0.00022923 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94775 -0.00062 0.00000 0.07608 0.07589 4.02364 R2 2.64539 0.00141 0.00000 0.00227 0.00205 2.64744 R3 2.03294 -0.00017 0.00000 -0.00330 -0.00330 2.02963 R4 2.67908 -0.00020 0.00000 -0.00761 -0.00766 2.67141 R5 2.63394 0.00069 0.00000 -0.00431 -0.00415 2.62979 R6 2.06140 0.00001 0.00000 -0.00179 -0.00179 2.05961 R7 2.85295 0.00014 0.00000 -0.00320 -0.00320 2.84975 R8 4.14411 0.00083 0.00000 -0.06317 -0.06320 4.08091 R9 2.62130 0.00165 0.00000 0.00505 0.00523 2.62653 R10 2.05599 0.00042 0.00000 0.00249 0.00249 2.05848 R11 2.84338 0.00040 0.00000 0.00435 0.00410 2.84748 R12 2.02290 0.00079 0.00000 0.00449 0.00449 2.02740 R13 2.66018 0.00041 0.00000 0.00630 0.00656 2.66675 R14 2.04965 -0.00002 0.00000 0.00099 0.00099 2.05064 R15 2.65819 -0.00056 0.00000 -0.00109 -0.00073 2.65746 R16 2.05237 -0.00001 0.00000 -0.00104 -0.00104 2.05134 R17 2.09744 0.00000 0.00000 0.00035 0.00035 2.09780 R18 2.09579 0.00031 0.00000 -0.00018 -0.00049 2.09530 R19 2.91256 -0.00016 0.00000 -0.00053 -0.00065 2.91191 R20 4.48777 -0.00022 0.00000 -0.15492 -0.15525 4.33251 R21 2.09801 -0.00001 0.00000 -0.00010 -0.00010 2.09791 R22 2.09454 -0.00038 0.00000 -0.00026 -0.00009 2.09444 R23 4.31683 -0.00004 0.00000 -0.01454 -0.01420 4.30263 R24 2.74920 -0.00014 0.00000 -0.00404 -0.00384 2.74536 R25 2.73975 0.00054 0.00000 0.00418 0.00399 2.74373 R26 2.07334 -0.00010 0.00000 0.00035 0.00054 2.07388 R27 2.07596 0.00000 0.00000 -0.00047 -0.00047 2.07549 A1 1.87945 0.00073 0.00000 0.00602 0.00576 1.88521 A2 1.58953 -0.00065 0.00000 -0.04711 -0.04663 1.54290 A3 1.79134 -0.00003 0.00000 0.00003 -0.00004 1.79130 A4 2.28082 0.00013 0.00000 0.01628 0.01576 2.29658 A5 1.89974 -0.00012 0.00000 0.00478 0.00482 1.90456 A6 1.93340 -0.00005 0.00000 0.00549 0.00491 1.93831 A7 1.68493 0.00022 0.00000 -0.01181 -0.01155 1.67338 A8 1.70318 0.00004 0.00000 0.00750 0.00745 1.71063 A9 1.73139 -0.00024 0.00000 -0.02639 -0.02656 1.70484 A10 2.10316 -0.00003 0.00000 0.00236 0.00234 2.10550 A11 2.08682 0.00001 0.00000 0.00835 0.00788 2.09470 A12 1.99933 0.00000 0.00000 0.00326 0.00323 2.00256 A13 1.64683 0.00040 0.00000 0.01776 0.01804 1.66487 A14 1.71572 -0.00004 0.00000 -0.00383 -0.00376 1.71196 A15 1.66771 -0.00002 0.00000 0.02126 0.02103 1.68874 A16 2.10774 0.00019 0.00000 -0.00058 -0.00065 2.10709 A17 2.10822 -0.00022 0.00000 -0.00722 -0.00765 2.10057 A18 2.00986 -0.00010 0.00000 -0.00497 -0.00519 2.00467 A19 1.88277 -0.00099 0.00000 -0.00606 -0.00621 1.87656 A20 2.32227 -0.00020 0.00000 -0.01531 -0.01599 2.30628 A21 1.91308 -0.00023 0.00000 -0.00555 -0.00577 1.90731 A22 1.47052 0.00097 0.00000 0.04900 0.04937 1.51989 A23 1.78531 0.00047 0.00000 0.00708 0.00713 1.79245 A24 1.94853 0.00028 0.00000 -0.00373 -0.00440 1.94413 A25 2.11578 -0.00004 0.00000 -0.00090 -0.00094 2.11484 A26 2.05353 0.00015 0.00000 0.00374 0.00379 2.05731 A27 2.09950 -0.00008 0.00000 -0.00180 -0.00182 2.09767 A28 2.06348 -0.00018 0.00000 -0.00379 -0.00373 2.05975 A29 2.11348 0.00011 0.00000 0.00074 0.00071 2.11419 A30 2.09433 0.00006 0.00000 0.00208 0.00204 2.09637 A31 1.88984 -0.00006 0.00000 -0.00518 -0.00509 1.88476 A32 1.91224 0.00012 0.00000 0.00538 0.00522 1.91745 A33 1.96762 0.00001 0.00000 0.00093 0.00106 1.96869 A34 1.84496 0.00002 0.00000 0.00082 0.00081 1.84577 A35 1.91239 -0.00004 0.00000 0.00005 0.00000 1.91239 A36 1.93228 -0.00006 0.00000 -0.00209 -0.00211 1.93017 A37 2.13197 -0.00003 0.00000 0.01439 0.01417 2.14614 A38 1.96987 0.00014 0.00000 -0.00086 -0.00073 1.96914 A39 1.87845 -0.00004 0.00000 0.00412 0.00423 1.88268 A40 1.92293 0.00000 0.00000 -0.00312 -0.00340 1.91953 A41 1.91237 -0.00007 0.00000 0.00007 -0.00013 1.91224 A42 1.92786 -0.00002 0.00000 0.00176 0.00174 1.92960 A43 1.84766 -0.00003 0.00000 -0.00195 -0.00169 1.84597 A44 2.17885 0.00017 0.00000 -0.02525 -0.02606 2.15280 A45 1.87323 0.00007 0.00000 0.00198 0.00157 1.87480 A46 1.87554 0.00009 0.00000 -0.00070 -0.00079 1.87475 A47 1.86264 0.00018 0.00000 -0.00057 -0.00078 1.86186 A48 1.89787 0.00033 0.00000 0.00020 0.00047 1.89834 A49 1.88842 -0.00039 0.00000 -0.00046 -0.00044 1.88798 A50 1.89842 -0.00038 0.00000 0.00025 -0.00004 1.89838 A51 1.88943 0.00023 0.00000 -0.00063 -0.00055 1.88888 A52 2.02090 0.00004 0.00000 0.00108 0.00119 2.02209 A53 1.04254 -0.00006 0.00000 0.02241 0.02255 1.06509 A54 1.76072 0.00009 0.00000 0.03951 0.03956 1.80028 A55 1.80686 0.00001 0.00000 0.00506 0.00396 1.81082 D1 -1.04509 0.00007 0.00000 0.02238 0.02231 -1.02278 D2 3.10791 0.00004 0.00000 0.02100 0.02095 3.12886 D3 1.07455 0.00008 0.00000 0.02183 0.02189 1.09643 D4 1.28758 0.00015 0.00000 0.02068 0.02073 1.30831 D5 -0.84261 0.00012 0.00000 0.01931 0.01937 -0.82324 D6 -2.87597 0.00016 0.00000 0.02013 0.02031 -2.85566 D7 -3.04820 -0.00007 0.00000 0.01464 0.01463 -3.03357 D8 1.10480 -0.00010 0.00000 0.01327 0.01327 1.11807 D9 -0.92856 -0.00006 0.00000 0.01409 0.01421 -0.91435 D10 0.02890 -0.00010 0.00000 -0.02259 -0.02246 0.00644 D11 1.75774 0.00022 0.00000 0.03508 0.03482 1.79255 D12 -1.90198 -0.00004 0.00000 -0.02513 -0.02492 -1.92691 D13 -1.84659 0.00003 0.00000 0.02987 0.03021 -1.81637 D14 -0.11775 0.00035 0.00000 0.08754 0.08749 -0.03026 D15 2.50572 0.00009 0.00000 0.02733 0.02775 2.53347 D16 1.95883 0.00015 0.00000 -0.01740 -0.01741 1.94141 D17 -2.59553 0.00047 0.00000 0.04027 0.03987 -2.55565 D18 0.02794 0.00021 0.00000 -0.01994 -0.01987 0.00807 D19 1.95633 0.00050 0.00000 0.00312 0.00282 1.95915 D20 -0.03198 -0.00026 0.00000 -0.00558 -0.00559 -0.03757 D21 -2.65028 -0.00024 0.00000 -0.04732 -0.04726 -2.69754 D22 -1.77975 -0.00019 0.00000 -0.02270 -0.02278 -1.80253 D23 1.18090 -0.00005 0.00000 -0.01642 -0.01648 1.16442 D24 0.01463 0.00000 0.00000 -0.02064 -0.02064 -0.00601 D25 2.97528 0.00014 0.00000 -0.01436 -0.01434 2.96094 D26 2.67988 -0.00004 0.00000 0.01350 0.01367 2.69354 D27 -0.64266 0.00010 0.00000 0.01977 0.01997 -0.62269 D28 -1.17479 -0.00007 0.00000 0.00327 0.00311 -1.17168 D29 2.99607 -0.00005 0.00000 0.00091 0.00084 2.99691 D30 0.98928 0.00000 0.00000 0.00258 0.00229 0.99157 D31 0.62247 0.00004 0.00000 -0.02462 -0.02481 0.59766 D32 -1.48985 0.00007 0.00000 -0.02698 -0.02708 -1.51693 D33 2.78654 0.00012 0.00000 -0.02531 -0.02563 2.76091 D34 -2.96844 -0.00001 0.00000 0.00724 0.00725 -2.96120 D35 1.20242 0.00002 0.00000 0.00488 0.00497 1.20739 D36 -0.80437 0.00007 0.00000 0.00654 0.00642 -0.79795 D37 0.99194 -0.00007 0.00000 0.01894 0.01893 1.01087 D38 -1.33830 -0.00003 0.00000 0.01913 0.01908 -1.31922 D39 3.00856 -0.00050 0.00000 0.01357 0.01327 3.02183 D40 3.12081 0.00021 0.00000 0.02154 0.02157 -3.14081 D41 0.79057 0.00024 0.00000 0.02174 0.02172 0.81229 D42 -1.14576 -0.00022 0.00000 0.01618 0.01591 -1.12985 D43 -1.12950 0.00010 0.00000 0.02024 0.02002 -1.10949 D44 2.82345 0.00013 0.00000 0.02043 0.02016 2.84361 D45 0.88712 -0.00033 0.00000 0.01488 0.01435 0.90147 D46 -1.14197 0.00003 0.00000 -0.01350 -0.01339 -1.15536 D47 1.83453 -0.00004 0.00000 -0.02004 -0.01984 1.81469 D48 -2.92834 -0.00021 0.00000 -0.01997 -0.02012 -2.94847 D49 0.04816 -0.00028 0.00000 -0.02651 -0.02658 0.02158 D50 0.58786 0.00022 0.00000 0.02120 0.02101 0.60887 D51 -2.71882 0.00014 0.00000 0.01466 0.01455 -2.70427 D52 -2.99626 0.00022 0.00000 0.00413 0.00421 -2.99205 D53 -0.99203 0.00027 0.00000 0.00511 0.00514 -0.98689 D54 1.16817 0.00030 0.00000 0.00706 0.00705 1.17522 D55 1.56882 -0.00020 0.00000 -0.02857 -0.02846 1.54035 D56 -2.71014 -0.00015 0.00000 -0.02759 -0.02753 -2.73767 D57 -0.54994 -0.00012 0.00000 -0.02564 -0.02562 -0.57556 D58 -1.21801 0.00014 0.00000 0.00947 0.00941 -1.20861 D59 0.78621 0.00019 0.00000 0.01046 0.01034 0.79655 D60 2.94642 0.00022 0.00000 0.01241 0.01224 2.95866 D61 -0.01243 -0.00008 0.00000 0.03718 0.03716 0.02473 D62 -2.00690 0.00091 0.00000 0.04281 0.04305 -1.96385 D63 2.72927 -0.00039 0.00000 -0.01288 -0.01299 2.71628 D64 0.02530 -0.00024 0.00000 -0.01994 -0.01986 0.00544 D65 -2.95307 -0.00017 0.00000 -0.01335 -0.01335 -2.96642 D66 2.98772 -0.00009 0.00000 -0.01363 -0.01354 2.97418 D67 0.00935 -0.00003 0.00000 -0.00704 -0.00703 0.00232 D68 1.76180 0.00001 0.00000 -0.02875 -0.02877 1.73303 D69 -2.48860 0.00001 0.00000 -0.03173 -0.03172 -2.52032 D70 -0.41900 -0.00006 0.00000 -0.03230 -0.03236 -0.45136 D71 -0.03942 0.00005 0.00000 0.02671 0.02682 -0.01260 D72 2.05350 0.00005 0.00000 0.03141 0.03160 2.08511 D73 -2.20078 -0.00004 0.00000 0.03010 0.03049 -2.17029 D74 -2.14532 0.00015 0.00000 0.03265 0.03258 -2.11275 D75 -0.05240 0.00014 0.00000 0.03735 0.03736 -0.01504 D76 1.97651 0.00006 0.00000 0.03604 0.03624 2.01275 D77 2.10966 0.00018 0.00000 0.03284 0.03282 2.14248 D78 -2.08061 0.00018 0.00000 0.03754 0.03760 -2.04300 D79 -0.05170 0.00009 0.00000 0.03623 0.03649 -0.01521 D80 0.49211 -0.00003 0.00000 0.01174 0.01164 0.50375 D81 -1.24299 0.00002 0.00000 0.02578 0.02567 -1.21732 D82 -1.64743 -0.00020 0.00000 -0.05706 -0.05657 -1.70400 D83 0.54076 -0.00003 0.00000 -0.05916 -0.05871 0.48205 D84 2.60957 -0.00014 0.00000 -0.05928 -0.05892 2.55065 D85 -0.55052 -0.00005 0.00000 0.03271 0.03253 -0.51800 D86 1.10480 0.00004 0.00000 0.08052 0.08055 1.18536 D87 -0.00730 -0.00008 0.00000 -0.03953 -0.03959 -0.04689 D88 2.03781 -0.00026 0.00000 -0.03944 -0.03982 1.99799 D89 -2.03714 -0.00025 0.00000 -0.03827 -0.03832 -2.07547 D90 0.02392 0.00022 0.00000 0.02771 0.02777 0.05169 D91 -2.02083 -0.00007 0.00000 0.02765 0.02766 -1.99317 D92 2.05308 -0.00002 0.00000 0.02657 0.02658 2.07966 D93 -0.44156 -0.00043 0.00000 -0.01486 -0.01460 -0.45616 D94 -1.50981 -0.00039 0.00000 -0.04511 -0.04480 -1.55461 D95 1.58061 -0.00024 0.00000 -0.01529 -0.01530 1.56531 D96 0.51235 -0.00020 0.00000 -0.04553 -0.04549 0.46686 D97 -2.57119 -0.00020 0.00000 -0.01517 -0.01522 -2.58641 D98 2.64374 -0.00016 0.00000 -0.04541 -0.04542 2.59832 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.082478 0.001800 NO RMS Displacement 0.020694 0.001200 NO Predicted change in Energy=-2.054694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654882 0.720522 -0.939374 2 6 0 -1.094558 1.357844 0.093510 3 6 0 -1.141196 -1.350684 0.025986 4 6 0 0.649627 -0.679921 -0.977297 5 1 0 0.440798 1.454869 -1.693334 6 1 0 0.409209 -1.378036 -1.755657 7 6 0 -1.999642 0.742487 -0.766008 8 1 0 -2.553716 1.315614 -1.502268 9 6 0 -2.020287 -0.663156 -0.802460 10 1 0 -2.589238 -1.179779 -1.569109 11 1 0 -0.989797 -2.423069 -0.090853 12 1 0 -0.919872 2.432299 0.039560 13 6 0 -0.795606 -0.806857 1.388092 14 1 0 -1.546173 -1.189961 2.110738 15 1 0 0.179399 -1.216620 1.721054 16 6 0 -0.778639 0.733414 1.429327 17 1 0 -1.532031 1.094030 2.160643 18 1 0 0.199411 1.102130 1.797924 19 8 0 1.675644 -1.172511 -0.142986 20 8 0 1.693993 1.156800 -0.085958 21 6 0 2.327980 -0.026618 0.466905 22 1 0 2.146471 -0.051573 1.548951 23 1 0 3.381902 -0.027808 0.157847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.129217 0.000000 3 C 2.906494 2.709771 0.000000 4 C 1.400966 2.888130 2.159525 0.000000 5 H 1.074036 2.357869 3.651013 2.261337 0.000000 6 H 2.265087 3.628467 2.361939 1.072851 2.833767 7 C 2.660270 1.391623 2.396987 3.014385 2.706136 8 H 3.311508 2.162738 3.382295 3.810402 3.003834 9 C 3.014936 2.396702 1.389899 2.675685 3.366991 10 H 3.812089 3.381997 2.161102 3.330218 4.017204 11 H 3.647892 3.786855 1.089303 2.551874 4.433165 12 H 2.523557 1.089899 3.789476 3.630873 2.410335 13 C 3.139092 2.539930 1.506822 2.774865 4.017373 14 H 4.218740 3.280926 2.129796 3.823302 5.041244 15 H 3.325128 3.301474 2.152951 2.791103 4.343182 16 C 2.768735 1.508020 2.538558 3.135171 3.429073 17 H 3.812112 2.129324 3.268966 4.213455 4.344583 18 H 2.801049 2.155173 3.309575 3.328701 3.517325 19 O 2.293418 3.759342 2.827523 1.411181 3.291132 20 O 1.413651 2.801542 3.786595 2.293191 2.059854 21 C 2.309783 3.710784 3.739350 2.308547 3.228450 22 H 3.002121 3.822176 3.849138 3.002880 3.961199 23 H 3.033237 4.686455 4.714425 3.029707 3.778266 6 7 8 9 10 6 H 0.000000 7 C 3.358361 0.000000 8 H 4.012342 1.085151 0.000000 9 C 2.705936 1.406267 2.165597 0.000000 10 H 3.010780 2.165110 2.496541 1.085521 0.000000 11 H 2.412651 3.390629 4.291350 2.159997 2.507832 12 H 4.416777 2.161090 2.508719 3.391424 4.292052 13 C 3.414819 2.913815 3.993748 2.513765 3.478682 14 H 4.336808 3.495090 4.510750 2.998171 3.824835 15 H 3.488035 3.843409 4.926655 3.393090 4.300218 16 C 4.001666 2.512057 3.476220 2.910837 3.991139 17 H 5.021647 2.984549 3.809181 3.479379 4.494324 18 H 4.338569 3.396900 4.303087 3.847765 4.931591 19 O 2.060778 4.190836 5.091749 3.788701 4.497011 20 O 3.296052 3.778500 4.480423 4.197795 5.099549 21 C 3.232305 4.565075 5.432328 4.574264 5.445564 22 H 3.962072 4.814543 5.768093 4.823384 5.781184 23 H 3.784378 5.514334 6.308116 5.523540 6.321703 11 12 13 14 15 11 H 0.000000 12 H 4.857622 0.000000 13 C 2.199347 3.510856 0.000000 14 H 2.584011 4.219336 1.110107 0.000000 15 H 2.470939 4.165385 1.108784 1.769226 0.000000 16 C 3.509831 2.199457 1.540916 2.180091 2.192162 17 H 4.211085 2.581607 2.180030 2.284580 2.908838 18 H 4.172376 2.472648 2.191404 2.898033 2.320110 19 O 2.944688 4.445749 2.930014 3.931880 2.390678 20 O 4.474171 2.911175 3.496694 4.564146 3.345506 21 C 4.130583 4.096027 3.348753 4.366304 2.757788 22 H 4.260178 4.224966 3.041733 3.904760 2.292668 23 H 4.991079 4.956952 4.424024 5.426813 3.756716 16 17 18 19 20 16 C 0.000000 17 H 1.110165 0.000000 18 H 1.108331 1.769046 0.000000 19 O 3.482560 4.553361 3.334724 0.000000 20 O 2.930743 3.931715 2.405363 2.330081 0.000000 21 C 3.339908 4.361683 2.752542 1.452784 1.451921 22 H 3.030971 3.901019 2.276853 2.083466 2.082746 23 H 4.416585 5.423693 3.754312 2.076574 2.076481 21 22 23 21 C 0.000000 22 H 1.097448 0.000000 23 H 1.098303 1.860652 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628920 0.715693 -0.981395 2 6 0 -1.076047 1.354631 0.122422 3 6 0 -1.113921 -1.354527 0.078985 4 6 0 0.628046 -0.685026 -1.007693 5 1 0 0.378657 1.442911 -1.731112 6 1 0 0.356583 -1.390516 -1.769009 7 6 0 -2.015458 0.728593 -0.691334 8 1 0 -2.603903 1.293400 -1.407070 9 6 0 -2.031619 -0.677374 -0.715441 10 1 0 -2.631561 -1.202582 -1.452042 11 1 0 -0.963188 -2.427236 -0.035717 12 1 0 -0.908548 2.429285 0.052111 13 6 0 -0.711003 -0.798062 1.420073 14 1 0 -1.427340 -1.178127 2.178194 15 1 0 0.279485 -1.201191 1.713031 16 6 0 -0.698886 0.742552 1.448029 17 1 0 -1.420874 1.106237 2.208905 18 1 0 0.292854 1.118178 1.770139 19 8 0 1.691944 -1.166620 -0.215468 20 8 0 1.702730 1.163138 -0.178194 21 6 0 2.365564 -0.013137 0.355754 22 1 0 2.232016 -0.029839 1.444918 23 1 0 3.404841 -0.012721 0.000545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9008013 1.0969917 1.0222309 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3223384202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999235 0.037613 0.000046 -0.010677 Ang= 4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.542505360789E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 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 0.000180778 -0.000032989 -0.000068400 2 6 -0.000166351 -0.000039017 0.000015646 3 6 0.000166249 0.000019826 -0.000011570 4 6 -0.000253304 0.000162910 0.000099337 5 1 -0.000012755 -0.000010786 0.000005024 6 1 0.000136585 0.000025313 -0.000046438 7 6 0.000102436 0.000029044 0.000060343 8 1 0.000003173 0.000008790 -0.000004792 9 6 -0.000054411 -0.000042971 0.000029411 10 1 0.000002051 0.000000743 -0.000001869 11 1 -0.000047642 -0.000010451 0.000027056 12 1 0.000044690 -0.000027248 -0.000037779 13 6 -0.000037776 -0.000026608 0.000004264 14 1 -0.000007345 -0.000004883 -0.000013220 15 1 0.000016946 0.000031181 0.000014954 16 6 0.000007394 -0.000005902 0.000045230 17 1 0.000004477 -0.000009629 0.000016388 18 1 0.000052831 0.000060721 -0.000074097 19 8 0.000021057 -0.000100412 -0.000051562 20 8 -0.000013480 -0.000037759 -0.000003132 21 6 -0.000044010 0.000054677 0.000005848 22 1 -0.000104963 -0.000062170 -0.000023530 23 1 0.000003370 0.000017621 0.000012887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253304 RMS 0.000065992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105312 RMS 0.000020575 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 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09745 0.00076 0.00119 0.00146 0.00210 Eigenvalues --- 0.00605 0.01042 0.01119 0.01154 0.01495 Eigenvalues --- 0.01635 0.01700 0.01827 0.02229 0.02241 Eigenvalues --- 0.02407 0.02445 0.02603 0.02699 0.03073 Eigenvalues --- 0.03131 0.03562 0.03762 0.03908 0.04153 Eigenvalues --- 0.04394 0.04426 0.04825 0.05161 0.05252 Eigenvalues --- 0.05488 0.05647 0.06184 0.07391 0.09087 Eigenvalues --- 0.10166 0.10266 0.10766 0.12993 0.14687 Eigenvalues --- 0.19315 0.19814 0.23056 0.23327 0.23669 Eigenvalues --- 0.24285 0.25755 0.26177 0.26283 0.26348 Eigenvalues --- 0.26562 0.26731 0.27454 0.27952 0.29173 Eigenvalues --- 0.31189 0.32251 0.32687 0.34446 0.42040 Eigenvalues --- 0.44669 0.49445 0.57959 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R15 R5 1 0.58687 0.58373 -0.15711 0.14778 -0.14328 D17 R9 D15 D21 D63 1 -0.13773 -0.13667 0.13570 -0.11456 0.11260 RFO step: Lambda0=9.987826587D-09 Lambda=-2.08526856D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808230 RMS(Int)= 0.00006942 Iteration 2 RMS(Cart)= 0.00006878 RMS(Int)= 0.00004159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02364 0.00004 0.00000 0.04289 0.04285 4.06649 R2 2.64744 -0.00008 0.00000 -0.00034 -0.00036 2.64708 R3 2.02963 -0.00001 0.00000 -0.00164 -0.00164 2.02800 R4 2.67141 -0.00004 0.00000 -0.00358 -0.00358 2.66783 R5 2.62979 -0.00011 0.00000 -0.00276 -0.00273 2.62706 R6 2.05961 -0.00002 0.00000 -0.00091 -0.00091 2.05870 R7 2.84975 -0.00001 0.00000 -0.00154 -0.00156 2.84818 R8 4.08091 0.00001 0.00000 -0.04229 -0.04230 4.03861 R9 2.62653 -0.00001 0.00000 0.00209 0.00211 2.62863 R10 2.05848 0.00000 0.00000 0.00080 0.00080 2.05928 R11 2.84748 -0.00002 0.00000 0.00150 0.00149 2.84897 R12 2.02740 -0.00001 0.00000 0.00159 0.00159 2.02899 R13 2.66675 -0.00001 0.00000 0.00350 0.00353 2.67027 R14 2.05064 0.00001 0.00000 0.00052 0.00052 2.05116 R15 2.65746 0.00001 0.00000 0.00010 0.00015 2.65761 R16 2.05134 0.00000 0.00000 -0.00045 -0.00045 2.05089 R17 2.09780 0.00000 0.00000 -0.00004 -0.00004 2.09776 R18 2.09530 -0.00003 0.00000 -0.00053 -0.00057 2.09473 R19 2.91191 0.00002 0.00000 0.00024 0.00019 2.91210 R20 4.33251 -0.00005 0.00000 -0.05261 -0.05263 4.27989 R21 2.09791 0.00000 0.00000 -0.00001 -0.00001 2.09789 R22 2.09444 0.00000 0.00000 0.00068 0.00070 2.09514 R23 4.30263 -0.00004 0.00000 -0.01101 -0.01094 4.29168 R24 2.74536 0.00001 0.00000 -0.00097 -0.00098 2.74439 R25 2.74373 -0.00003 0.00000 0.00114 0.00111 2.74484 R26 2.07388 -0.00003 0.00000 0.00032 0.00035 2.07423 R27 2.07549 0.00000 0.00000 -0.00024 -0.00024 2.07525 A1 1.88521 -0.00002 0.00000 -0.00766 -0.00768 1.87753 A2 1.54290 0.00002 0.00000 -0.01271 -0.01264 1.53026 A3 1.79130 -0.00001 0.00000 -0.00021 -0.00022 1.79108 A4 2.29658 -0.00001 0.00000 0.00645 0.00629 2.30287 A5 1.90456 0.00001 0.00000 0.00192 0.00190 1.90646 A6 1.93831 0.00001 0.00000 0.00426 0.00417 1.94247 A7 1.67338 0.00000 0.00000 -0.00699 -0.00694 1.66644 A8 1.71063 -0.00003 0.00000 -0.00047 -0.00047 1.71016 A9 1.70484 0.00001 0.00000 -0.00969 -0.00971 1.69512 A10 2.10550 0.00000 0.00000 0.00140 0.00137 2.10687 A11 2.09470 0.00001 0.00000 0.00411 0.00401 2.09871 A12 2.00256 0.00000 0.00000 0.00176 0.00173 2.00429 A13 1.66487 -0.00001 0.00000 0.00622 0.00627 1.67115 A14 1.71196 0.00003 0.00000 -0.00059 -0.00059 1.71137 A15 1.68874 0.00002 0.00000 0.01062 0.01060 1.69934 A16 2.10709 -0.00001 0.00000 -0.00144 -0.00146 2.10563 A17 2.10057 -0.00001 0.00000 -0.00359 -0.00369 2.09688 A18 2.00467 0.00000 0.00000 -0.00145 -0.00149 2.00318 A19 1.87656 0.00003 0.00000 0.00769 0.00767 1.88423 A20 2.30628 -0.00002 0.00000 -0.00673 -0.00698 2.29930 A21 1.90731 0.00003 0.00000 -0.00169 -0.00172 1.90560 A22 1.51989 0.00004 0.00000 0.01758 0.01767 1.53756 A23 1.79245 -0.00004 0.00000 -0.00262 -0.00262 1.78983 A24 1.94413 -0.00003 0.00000 -0.00499 -0.00509 1.93904 A25 2.11484 -0.00001 0.00000 -0.00025 -0.00026 2.11458 A26 2.05731 0.00002 0.00000 0.00143 0.00145 2.05876 A27 2.09767 0.00000 0.00000 -0.00087 -0.00088 2.09679 A28 2.05975 -0.00001 0.00000 -0.00157 -0.00157 2.05818 A29 2.11419 0.00001 0.00000 0.00037 0.00037 2.11456 A30 2.09637 0.00000 0.00000 0.00083 0.00083 2.09720 A31 1.88476 0.00001 0.00000 -0.00091 -0.00090 1.88386 A32 1.91745 -0.00001 0.00000 0.00040 0.00043 1.91788 A33 1.96869 -0.00001 0.00000 0.00006 0.00007 1.96876 A34 1.84577 0.00000 0.00000 0.00024 0.00024 1.84601 A35 1.91239 0.00001 0.00000 -0.00002 -0.00001 1.91237 A36 1.93017 0.00001 0.00000 0.00020 0.00015 1.93032 A37 2.14614 -0.00001 0.00000 0.00162 0.00159 2.14773 A38 1.96914 0.00000 0.00000 -0.00028 -0.00026 1.96887 A39 1.88268 0.00001 0.00000 0.00121 0.00122 1.88390 A40 1.91953 -0.00001 0.00000 -0.00178 -0.00180 1.91773 A41 1.91224 0.00000 0.00000 -0.00020 -0.00022 1.91202 A42 1.92960 0.00001 0.00000 0.00099 0.00097 1.93056 A43 1.84597 0.00000 0.00000 0.00009 0.00013 1.84611 A44 2.15280 -0.00003 0.00000 -0.00869 -0.00880 2.14400 A45 1.87480 -0.00005 0.00000 -0.00055 -0.00058 1.87422 A46 1.87475 -0.00001 0.00000 -0.00010 -0.00009 1.87466 A47 1.86186 0.00001 0.00000 -0.00002 -0.00005 1.86181 A48 1.89834 0.00000 0.00000 -0.00052 -0.00051 1.89783 A49 1.88798 0.00000 0.00000 0.00099 0.00099 1.88898 A50 1.89838 0.00001 0.00000 -0.00070 -0.00070 1.89768 A51 1.88888 -0.00001 0.00000 -0.00070 -0.00071 1.88817 A52 2.02209 -0.00001 0.00000 0.00090 0.00091 2.02300 A53 1.06509 0.00002 0.00000 0.00938 0.00940 1.07449 A54 1.80028 0.00002 0.00000 0.01191 0.01190 1.81218 A55 1.81082 0.00001 0.00000 0.00315 0.00304 1.81386 D1 -1.02278 0.00001 0.00000 0.00591 0.00587 -1.01691 D2 3.12886 0.00001 0.00000 0.00617 0.00614 3.13500 D3 1.09643 0.00002 0.00000 0.00663 0.00661 1.10304 D4 1.30831 0.00000 0.00000 0.00547 0.00550 1.31381 D5 -0.82324 0.00000 0.00000 0.00574 0.00578 -0.81746 D6 -2.85566 0.00001 0.00000 0.00619 0.00624 -2.84942 D7 -3.03357 0.00001 0.00000 0.00691 0.00690 -3.02667 D8 1.11807 0.00001 0.00000 0.00718 0.00717 1.12524 D9 -0.91435 0.00002 0.00000 0.00764 0.00764 -0.90671 D10 0.00644 -0.00002 0.00000 -0.00666 -0.00666 -0.00023 D11 1.79255 0.00006 0.00000 0.02289 0.02282 1.81537 D12 -1.92691 0.00000 0.00000 -0.00663 -0.00660 -1.93351 D13 -1.81637 -0.00002 0.00000 0.01580 0.01586 -1.80052 D14 -0.03026 0.00006 0.00000 0.04535 0.04534 0.01509 D15 2.53347 0.00000 0.00000 0.01583 0.01592 2.54938 D16 1.94141 -0.00004 0.00000 -0.00977 -0.00980 1.93161 D17 -2.55565 0.00004 0.00000 0.01978 0.01968 -2.53597 D18 0.00807 -0.00002 0.00000 -0.00974 -0.00974 -0.00167 D19 1.95915 -0.00001 0.00000 -0.00583 -0.00586 1.95329 D20 -0.03757 0.00001 0.00000 0.00217 0.00218 -0.03539 D21 -2.69754 0.00000 0.00000 -0.01883 -0.01883 -2.71637 D22 -1.80253 0.00001 0.00000 -0.00721 -0.00723 -1.80976 D23 1.16442 0.00001 0.00000 -0.00530 -0.00532 1.15910 D24 -0.00601 -0.00002 0.00000 -0.01184 -0.01184 -0.01784 D25 2.96094 -0.00002 0.00000 -0.00993 -0.00993 2.95101 D26 2.69354 0.00000 0.00000 0.00754 0.00757 2.70112 D27 -0.62269 0.00000 0.00000 0.00945 0.00948 -0.61321 D28 -1.17168 -0.00001 0.00000 -0.00005 -0.00006 -1.17174 D29 2.99691 -0.00001 0.00000 -0.00046 -0.00046 2.99645 D30 0.99157 -0.00001 0.00000 -0.00030 -0.00035 0.99122 D31 0.59766 0.00000 0.00000 -0.01324 -0.01327 0.58440 D32 -1.51693 0.00000 0.00000 -0.01365 -0.01366 -1.53059 D33 2.76091 0.00000 0.00000 -0.01349 -0.01355 2.74736 D34 -2.96120 0.00002 0.00000 0.00492 0.00493 -2.95627 D35 1.20739 0.00002 0.00000 0.00451 0.00453 1.21192 D36 -0.79795 0.00002 0.00000 0.00467 0.00464 -0.79331 D37 1.01087 0.00000 0.00000 0.00620 0.00624 1.01711 D38 -1.31922 0.00001 0.00000 0.00486 0.00479 -1.31443 D39 3.02183 0.00003 0.00000 0.00617 0.00616 3.02799 D40 -3.14081 0.00000 0.00000 0.00601 0.00605 -3.13476 D41 0.81229 0.00000 0.00000 0.00467 0.00460 0.81689 D42 -1.12985 0.00003 0.00000 0.00598 0.00597 -1.12388 D43 -1.10949 0.00001 0.00000 0.00670 0.00672 -1.10276 D44 2.84361 0.00001 0.00000 0.00537 0.00527 2.84888 D45 0.90147 0.00004 0.00000 0.00668 0.00665 0.90811 D46 -1.15536 0.00002 0.00000 -0.00583 -0.00582 -1.16117 D47 1.81469 0.00000 0.00000 -0.00819 -0.00817 1.80652 D48 -2.94847 0.00000 0.00000 -0.00872 -0.00873 -2.95719 D49 0.02158 -0.00002 0.00000 -0.01108 -0.01108 0.01050 D50 0.60887 0.00003 0.00000 0.00975 0.00972 0.61859 D51 -2.70427 0.00001 0.00000 0.00739 0.00737 -2.69691 D52 -2.99205 -0.00002 0.00000 -0.00099 -0.00098 -2.99303 D53 -0.98689 -0.00002 0.00000 -0.00098 -0.00096 -0.98785 D54 1.17522 -0.00002 0.00000 -0.00038 -0.00039 1.17483 D55 1.54035 -0.00001 0.00000 -0.01407 -0.01405 1.52630 D56 -2.73767 -0.00001 0.00000 -0.01407 -0.01404 -2.75171 D57 -0.57556 -0.00001 0.00000 -0.01346 -0.01346 -0.58902 D58 -1.20861 0.00002 0.00000 0.00333 0.00332 -1.20529 D59 0.79655 0.00002 0.00000 0.00333 0.00334 0.79989 D60 2.95866 0.00002 0.00000 0.00394 0.00391 2.96257 D61 0.02473 0.00002 0.00000 0.01331 0.01332 0.03805 D62 -1.96385 0.00000 0.00000 0.00655 0.00659 -1.95727 D63 2.71628 -0.00003 0.00000 -0.01056 -0.01058 2.70570 D64 0.00544 -0.00002 0.00000 -0.00845 -0.00844 -0.00300 D65 -2.96642 0.00000 0.00000 -0.00607 -0.00607 -2.97249 D66 2.97418 -0.00001 0.00000 -0.00650 -0.00650 2.96769 D67 0.00232 0.00000 0.00000 -0.00412 -0.00412 -0.00180 D68 1.73303 -0.00002 0.00000 -0.01299 -0.01299 1.72004 D69 -2.52032 -0.00001 0.00000 -0.01372 -0.01370 -2.53402 D70 -0.45136 0.00000 0.00000 -0.01349 -0.01350 -0.46486 D71 -0.01260 0.00001 0.00000 0.01483 0.01484 0.00224 D72 2.08511 0.00001 0.00000 0.01605 0.01607 2.10117 D73 -2.17029 0.00002 0.00000 0.01662 0.01666 -2.15363 D74 -2.11275 0.00000 0.00000 0.01596 0.01595 -2.09680 D75 -0.01504 0.00001 0.00000 0.01717 0.01717 0.00213 D76 2.01275 0.00002 0.00000 0.01774 0.01777 2.03051 D77 2.14248 0.00000 0.00000 0.01556 0.01557 2.15805 D78 -2.04300 0.00000 0.00000 0.01677 0.01680 -2.02620 D79 -0.01521 0.00001 0.00000 0.01734 0.01739 0.00218 D80 0.50375 0.00000 0.00000 0.00466 0.00464 0.50839 D81 -1.21732 0.00000 0.00000 0.00585 0.00580 -1.21151 D82 -1.70400 -0.00001 0.00000 -0.02247 -0.02239 -1.72639 D83 0.48205 -0.00002 0.00000 -0.02339 -0.02333 0.45872 D84 2.55065 -0.00001 0.00000 -0.02306 -0.02301 2.52764 D85 -0.51800 0.00001 0.00000 0.01270 0.01268 -0.50532 D86 1.18536 0.00004 0.00000 0.02643 0.02644 1.21180 D87 -0.04689 -0.00002 0.00000 -0.01168 -0.01169 -0.05858 D88 1.99799 0.00000 0.00000 -0.01277 -0.01280 1.98519 D89 -2.07547 -0.00001 0.00000 -0.01134 -0.01134 -2.08680 D90 0.05169 0.00000 0.00000 0.00590 0.00592 0.05761 D91 -1.99317 -0.00001 0.00000 0.00688 0.00690 -1.98627 D92 2.07966 0.00001 0.00000 0.00669 0.00670 2.08637 D93 -0.45616 0.00000 0.00000 0.00222 0.00227 -0.45389 D94 -1.55461 -0.00003 0.00000 -0.00981 -0.00980 -1.56440 D95 1.56531 0.00001 0.00000 0.00153 0.00156 1.56687 D96 0.46686 -0.00001 0.00000 -0.01049 -0.01051 0.45635 D97 -2.58641 0.00000 0.00000 0.00069 0.00072 -2.58569 D98 2.59832 -0.00003 0.00000 -0.01133 -0.01135 2.58698 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.032871 0.001800 NO RMS Displacement 0.008084 0.001200 NO Predicted change in Energy=-1.064190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660337 0.718035 -0.943843 2 6 0 -1.108085 1.363642 0.098523 3 6 0 -1.125179 -1.344755 0.021776 4 6 0 0.643128 -0.682195 -0.978961 5 1 0 0.437723 1.457070 -1.689473 6 1 0 0.413658 -1.374713 -1.766732 7 6 0 -2.004522 0.742198 -0.763339 8 1 0 -2.562237 1.311944 -1.499883 9 6 0 -2.015128 -0.663573 -0.802178 10 1 0 -2.582210 -1.183651 -1.567536 11 1 0 -0.972402 -2.417645 -0.092536 12 1 0 -0.934187 2.437542 0.040840 13 6 0 -0.789784 -0.800825 1.387256 14 1 0 -1.544294 -1.187249 2.103971 15 1 0 0.183965 -1.207646 1.726441 16 6 0 -0.778401 0.739550 1.430232 17 1 0 -1.526010 1.096114 2.169416 18 1 0 0.201975 1.112782 1.789089 19 8 0 1.671373 -1.180168 -0.147435 20 8 0 1.697332 1.149037 -0.088312 21 6 0 2.322414 -0.037725 0.469048 22 1 0 2.130173 -0.062944 1.549422 23 1 0 3.378926 -0.041407 0.169447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151894 0.000000 3 C 2.894062 2.709538 0.000000 4 C 1.400777 2.900546 2.137141 0.000000 5 H 1.073170 2.365413 3.636105 2.263510 0.000000 6 H 2.262210 3.646020 2.359593 1.073695 2.832939 7 C 2.671074 1.390179 2.396877 3.014206 2.708012 8 H 3.323686 2.161511 3.382104 3.810816 3.009446 9 C 3.014468 2.396578 1.391013 2.664192 3.361680 10 H 3.810448 3.381937 2.162130 3.316728 4.013511 11 H 3.636352 3.788541 1.089725 2.531299 4.421774 12 H 2.543385 1.089417 3.787165 3.641521 2.416080 13 C 3.137484 2.539108 1.507610 2.768807 4.008881 14 H 4.216595 3.274011 2.129789 3.813707 5.031007 15 H 3.326499 3.306211 2.153727 2.793945 4.339767 16 C 2.776087 1.507194 2.539356 3.137884 3.424376 17 H 3.823013 2.129514 3.275800 4.216612 4.344831 18 H 2.799077 2.153416 3.305181 3.328462 3.503499 19 O 2.293390 3.775824 2.806497 1.413046 3.294662 20 O 1.411755 2.819810 3.767982 2.293035 2.060392 21 C 2.308665 3.724170 3.714065 2.309128 3.231979 22 H 2.997785 3.824470 3.817599 2.997915 3.957937 23 H 3.034286 4.702389 4.691214 3.035464 3.788363 6 7 8 9 10 6 H 0.000000 7 C 3.366853 0.000000 8 H 4.018119 1.085428 0.000000 9 C 2.708336 1.406346 2.165361 0.000000 10 H 3.008556 2.165491 2.496592 1.085282 0.000000 11 H 2.410768 3.391143 4.291624 2.160472 2.507957 12 H 4.429141 2.160212 2.508256 3.390579 4.291375 13 C 3.424217 2.912313 3.992613 2.512753 3.477089 14 H 4.341781 3.486551 4.502215 2.990254 3.815396 15 H 3.504701 3.845825 4.929414 3.394987 4.301463 16 C 4.013937 2.512993 3.477827 2.912370 3.992373 17 H 5.035927 2.992538 3.818914 3.487994 4.503077 18 H 4.344687 3.394237 4.300915 3.845210 4.928714 19 O 2.059568 4.193689 5.095409 3.779662 4.484380 20 O 3.291538 3.784825 4.490323 4.192554 5.093527 21 C 3.229489 4.566118 5.436737 4.563109 5.432877 22 H 3.957782 4.805498 5.762576 4.803570 5.760031 23 H 3.784087 5.519569 6.317883 5.516064 6.313238 11 12 13 14 15 11 H 0.000000 12 H 4.857170 0.000000 13 C 2.199373 3.510087 0.000000 14 H 2.581778 4.215193 1.110086 0.000000 15 H 2.471833 4.168802 1.108483 1.769131 0.000000 16 C 3.510604 2.199513 1.541016 2.180154 2.192136 17 H 4.215378 2.584670 2.179950 2.284374 2.903024 18 H 4.169363 2.470269 2.192475 2.904953 2.321343 19 O 2.919574 4.462310 2.925144 3.925480 2.392603 20 O 4.455190 2.932885 3.487837 4.557683 3.337299 21 C 4.103073 4.112877 3.333346 4.352678 2.742757 22 H 4.226892 4.233031 3.016109 3.882434 2.264819 23 H 4.964796 4.976411 4.408845 5.412341 3.740604 16 17 18 19 20 16 C 0.000000 17 H 1.110157 0.000000 18 H 1.108700 1.769422 0.000000 19 O 3.489375 4.557687 3.341687 0.000000 20 O 2.933072 3.935742 2.400426 2.330099 0.000000 21 C 3.338126 4.357431 2.749988 1.452267 1.452509 22 H 3.019603 3.885290 2.271062 2.082788 2.082888 23 H 4.413937 5.417769 3.748121 2.076759 2.076380 21 22 23 21 C 0.000000 22 H 1.097633 0.000000 23 H 1.098177 1.861230 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628561 0.698029 -1.000451 2 6 0 -1.100666 1.354668 0.099208 3 6 0 -1.087004 -1.354833 0.103264 4 6 0 0.627460 -0.702730 -0.993433 5 1 0 0.364331 1.411773 -1.757052 6 1 0 0.372559 -1.421144 -1.749559 7 6 0 -2.025973 0.697541 -0.703655 8 1 0 -2.622431 1.238577 -1.431440 9 6 0 -2.020570 -0.708791 -0.700478 10 1 0 -2.613926 -1.257990 -1.424458 11 1 0 -0.925871 -2.428881 0.014059 12 1 0 -0.942981 2.428244 0.002256 13 6 0 -0.699202 -0.766380 1.436014 14 1 0 -1.416788 -1.139586 2.196327 15 1 0 0.293466 -1.151819 1.743883 16 6 0 -0.705343 0.774621 1.432961 17 1 0 -1.424404 1.144773 2.193479 18 1 0 0.284986 1.169499 1.737159 19 8 0 1.697204 -1.163868 -0.193621 20 8 0 1.696402 1.166206 -0.204474 21 6 0 2.360102 0.003849 0.359628 22 1 0 2.215531 0.008929 1.447687 23 1 0 3.402493 0.003087 0.014067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998061 1.0982493 1.0236482 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3882471462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010801 -0.000130 -0.003627 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.543068700904E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9999 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 -0.000105209 -0.000078406 0.000124774 2 6 0.000164300 0.000094285 -0.000052038 3 6 -0.000109580 0.000010789 -0.000016785 4 6 0.000142405 -0.000293827 -0.000091812 5 1 -0.000023816 0.000026458 0.000060236 6 1 -0.000060122 0.000024822 -0.000034140 7 6 -0.000073060 -0.000060905 -0.000036138 8 1 0.000000964 -0.000006745 0.000002160 9 6 -0.000057545 0.000022407 -0.000028692 10 1 0.000007555 0.000001580 -0.000006569 11 1 0.000035340 -0.000003378 -0.000008112 12 1 -0.000032687 0.000022687 0.000031405 13 6 -0.000029758 0.000063473 0.000023942 14 1 -0.000011653 0.000007008 -0.000004124 15 1 0.000031343 -0.000017936 0.000066055 16 6 0.000036404 0.000008709 -0.000031268 17 1 0.000017784 0.000018300 -0.000002871 18 1 -0.000031407 -0.000061595 0.000005728 19 8 0.000087536 0.000170203 -0.000027242 20 8 -0.000024498 0.000110059 0.000029467 21 6 0.000014284 -0.000045743 0.000011861 22 1 0.000025466 0.000010656 -0.000017057 23 1 -0.000004045 -0.000022899 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293827 RMS 0.000066196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109315 RMS 0.000028718 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 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09738 0.00087 0.00118 0.00143 0.00257 Eigenvalues --- 0.00613 0.01045 0.01123 0.01184 0.01498 Eigenvalues --- 0.01644 0.01702 0.01830 0.02229 0.02242 Eigenvalues --- 0.02406 0.02455 0.02604 0.02718 0.03081 Eigenvalues --- 0.03137 0.03588 0.03776 0.03914 0.04167 Eigenvalues --- 0.04397 0.04442 0.04832 0.05180 0.05262 Eigenvalues --- 0.05584 0.05669 0.06197 0.07391 0.09088 Eigenvalues --- 0.10165 0.10268 0.10768 0.12994 0.14696 Eigenvalues --- 0.19329 0.19849 0.23059 0.23334 0.23676 Eigenvalues --- 0.24288 0.25761 0.26177 0.26283 0.26351 Eigenvalues --- 0.26562 0.26733 0.27455 0.27959 0.29188 Eigenvalues --- 0.31207 0.32258 0.32709 0.34456 0.42058 Eigenvalues --- 0.44679 0.49453 0.57968 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R15 R5 1 0.59119 0.57892 -0.15689 0.14764 -0.14327 D17 R9 D15 D63 D21 1 -0.13798 -0.13635 0.13530 0.11458 -0.11380 RFO step: Lambda0=1.161881227D-08 Lambda=-4.75604885D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210812 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06649 -0.00009 0.00000 -0.01384 -0.01384 4.05265 R2 2.64708 0.00008 0.00000 0.00016 0.00016 2.64725 R3 2.02800 -0.00002 0.00000 0.00049 0.00049 2.02848 R4 2.66783 0.00005 0.00000 0.00113 0.00113 2.66896 R5 2.62706 0.00011 0.00000 0.00094 0.00094 2.62800 R6 2.05870 0.00002 0.00000 0.00030 0.00030 2.05900 R7 2.84818 -0.00001 0.00000 0.00045 0.00045 2.84863 R8 4.03861 0.00007 0.00000 0.01363 0.01363 4.05224 R9 2.62863 0.00005 0.00000 -0.00065 -0.00065 2.62799 R10 2.05928 0.00001 0.00000 -0.00028 -0.00028 2.05900 R11 2.84897 0.00008 0.00000 -0.00032 -0.00032 2.84864 R12 2.02899 0.00002 0.00000 -0.00050 -0.00050 2.02849 R13 2.67027 -0.00001 0.00000 -0.00123 -0.00123 2.66904 R14 2.05116 -0.00001 0.00000 -0.00015 -0.00015 2.05101 R15 2.65761 0.00000 0.00000 -0.00004 -0.00003 2.65758 R16 2.05089 0.00000 0.00000 0.00012 0.00012 2.05100 R17 2.09776 0.00000 0.00000 0.00008 0.00008 2.09784 R18 2.09473 0.00008 0.00000 0.00021 0.00020 2.09493 R19 2.91210 -0.00002 0.00000 -0.00009 -0.00009 2.91201 R20 4.27989 0.00002 0.00000 0.01202 0.01202 4.29191 R21 2.09789 -0.00001 0.00000 -0.00005 -0.00005 2.09785 R22 2.09514 -0.00004 0.00000 -0.00022 -0.00022 2.09492 R23 4.29168 0.00000 0.00000 -0.00119 -0.00119 4.29050 R24 2.74439 -0.00003 0.00000 0.00017 0.00017 2.74455 R25 2.74484 0.00003 0.00000 -0.00022 -0.00022 2.74462 R26 2.07423 0.00000 0.00000 -0.00012 -0.00012 2.07410 R27 2.07525 0.00000 0.00000 0.00002 0.00002 2.07527 A1 1.87753 0.00008 0.00000 0.00346 0.00346 1.88100 A2 1.53026 -0.00008 0.00000 0.00250 0.00251 1.53277 A3 1.79108 -0.00002 0.00000 0.00004 0.00004 1.79112 A4 2.30287 0.00001 0.00000 -0.00162 -0.00164 2.30123 A5 1.90646 0.00002 0.00000 -0.00042 -0.00042 1.90604 A6 1.94247 -0.00003 0.00000 -0.00155 -0.00155 1.94092 A7 1.66644 0.00001 0.00000 0.00252 0.00252 1.66896 A8 1.71016 0.00002 0.00000 0.00075 0.00076 1.71092 A9 1.69512 -0.00002 0.00000 0.00195 0.00195 1.69708 A10 2.10687 0.00000 0.00000 -0.00046 -0.00046 2.10641 A11 2.09871 -0.00001 0.00000 -0.00109 -0.00110 2.09761 A12 2.00429 0.00000 0.00000 -0.00058 -0.00059 2.00370 A13 1.67115 0.00003 0.00000 -0.00192 -0.00192 1.66923 A14 1.71137 -0.00002 0.00000 -0.00066 -0.00066 1.71071 A15 1.69934 -0.00002 0.00000 -0.00227 -0.00227 1.69707 A16 2.10563 0.00001 0.00000 0.00075 0.00075 2.10638 A17 2.09688 -0.00001 0.00000 0.00075 0.00074 2.09762 A18 2.00318 0.00000 0.00000 0.00052 0.00051 2.00369 A19 1.88423 -0.00009 0.00000 -0.00343 -0.00343 1.88080 A20 2.29930 0.00001 0.00000 0.00190 0.00188 2.30118 A21 1.90560 -0.00006 0.00000 0.00033 0.00033 1.90593 A22 1.53756 0.00003 0.00000 -0.00470 -0.00470 1.53286 A23 1.78983 0.00008 0.00000 0.00167 0.00167 1.79150 A24 1.93904 0.00006 0.00000 0.00195 0.00194 1.94098 A25 2.11458 0.00000 0.00000 -0.00005 -0.00005 2.11453 A26 2.05876 0.00001 0.00000 -0.00025 -0.00025 2.05850 A27 2.09679 -0.00001 0.00000 0.00019 0.00018 2.09698 A28 2.05818 -0.00001 0.00000 0.00030 0.00030 2.05848 A29 2.11456 0.00001 0.00000 -0.00001 -0.00001 2.11455 A30 2.09720 0.00001 0.00000 -0.00021 -0.00021 2.09699 A31 1.88386 -0.00001 0.00000 -0.00010 -0.00010 1.88376 A32 1.91788 0.00001 0.00000 0.00033 0.00033 1.91821 A33 1.96876 0.00001 0.00000 0.00009 0.00009 1.96885 A34 1.84601 0.00000 0.00000 -0.00008 -0.00008 1.84594 A35 1.91237 0.00000 0.00000 -0.00009 -0.00009 1.91229 A36 1.93032 -0.00001 0.00000 -0.00017 -0.00017 1.93015 A37 2.14773 -0.00001 0.00000 -0.00146 -0.00146 2.14628 A38 1.96887 0.00001 0.00000 0.00000 0.00000 1.96888 A39 1.88390 -0.00001 0.00000 -0.00018 -0.00018 1.88372 A40 1.91773 0.00001 0.00000 0.00054 0.00054 1.91827 A41 1.91202 0.00000 0.00000 0.00025 0.00025 1.91227 A42 1.93056 -0.00001 0.00000 -0.00043 -0.00043 1.93013 A43 1.84611 0.00000 0.00000 -0.00018 -0.00018 1.84593 A44 2.14400 0.00004 0.00000 0.00278 0.00277 2.14677 A45 1.87422 0.00006 0.00000 0.00033 0.00033 1.87454 A46 1.87466 -0.00003 0.00000 -0.00017 -0.00017 1.87449 A47 1.86181 0.00000 0.00000 -0.00003 -0.00003 1.86178 A48 1.89783 0.00003 0.00000 0.00009 0.00009 1.89792 A49 1.88898 -0.00003 0.00000 -0.00044 -0.00044 1.88854 A50 1.89768 -0.00004 0.00000 0.00010 0.00010 1.89778 A51 1.88817 0.00003 0.00000 0.00040 0.00040 1.88857 A52 2.02300 0.00001 0.00000 -0.00013 -0.00012 2.02287 A53 1.07449 -0.00001 0.00000 -0.00185 -0.00185 1.07265 A54 1.81218 0.00002 0.00000 -0.00004 -0.00005 1.81213 A55 1.81386 -0.00001 0.00000 -0.00130 -0.00130 1.81256 D1 -1.01691 0.00002 0.00000 -0.00021 -0.00021 -1.01712 D2 3.13500 0.00001 0.00000 -0.00046 -0.00046 3.13454 D3 1.10304 0.00001 0.00000 -0.00045 -0.00044 1.10260 D4 1.31381 0.00002 0.00000 -0.00011 -0.00011 1.31371 D5 -0.81746 0.00001 0.00000 -0.00036 -0.00036 -0.81782 D6 -2.84942 0.00001 0.00000 -0.00034 -0.00034 -2.84976 D7 -3.02667 -0.00003 0.00000 -0.00113 -0.00113 -3.02780 D8 1.12524 -0.00004 0.00000 -0.00138 -0.00138 1.12386 D9 -0.90671 -0.00004 0.00000 -0.00137 -0.00137 -0.90808 D10 -0.00023 0.00000 0.00000 0.00056 0.00056 0.00034 D11 1.81537 -0.00004 0.00000 -0.00863 -0.00864 1.80673 D12 -1.93351 -0.00002 0.00000 0.00017 0.00017 -1.93334 D13 -1.80052 0.00003 0.00000 -0.00564 -0.00564 -1.80616 D14 0.01509 -0.00001 0.00000 -0.01484 -0.01484 0.00024 D15 2.54938 0.00001 0.00000 -0.00604 -0.00603 2.54335 D16 1.93161 0.00003 0.00000 0.00212 0.00212 1.93373 D17 -2.53597 -0.00001 0.00000 -0.00708 -0.00709 -2.54306 D18 -0.00167 0.00001 0.00000 0.00172 0.00172 0.00005 D19 1.95329 0.00009 0.00000 0.00278 0.00278 1.95607 D20 -0.03539 -0.00001 0.00000 -0.00099 -0.00099 -0.03638 D21 -2.71637 -0.00002 0.00000 0.00518 0.00518 -2.71119 D22 -1.80976 -0.00002 0.00000 0.00148 0.00148 -1.80828 D23 1.15910 -0.00002 0.00000 0.00074 0.00073 1.15983 D24 -0.01784 0.00001 0.00000 0.00386 0.00386 -0.01399 D25 2.95101 0.00001 0.00000 0.00311 0.00311 2.95413 D26 2.70112 0.00000 0.00000 -0.00213 -0.00213 2.69898 D27 -0.61321 0.00000 0.00000 -0.00288 -0.00288 -0.61609 D28 -1.17174 0.00000 0.00000 -0.00147 -0.00147 -1.17322 D29 2.99645 0.00000 0.00000 -0.00166 -0.00166 2.99479 D30 0.99122 0.00000 0.00000 -0.00163 -0.00163 0.98959 D31 0.58440 -0.00001 0.00000 0.00245 0.00245 0.58685 D32 -1.53059 -0.00001 0.00000 0.00226 0.00226 -1.52834 D33 2.74736 -0.00001 0.00000 0.00229 0.00229 2.74965 D34 -2.95627 -0.00002 0.00000 -0.00317 -0.00317 -2.95944 D35 1.21192 -0.00002 0.00000 -0.00336 -0.00336 1.20856 D36 -0.79331 -0.00002 0.00000 -0.00333 -0.00333 -0.79663 D37 1.01711 0.00001 0.00000 -0.00054 -0.00054 1.01657 D38 -1.31443 0.00001 0.00000 0.00025 0.00024 -1.31419 D39 3.02799 -0.00006 0.00000 -0.00077 -0.00077 3.02722 D40 -3.13476 0.00002 0.00000 -0.00035 -0.00034 -3.13510 D41 0.81689 0.00002 0.00000 0.00045 0.00044 0.81733 D42 -1.12388 -0.00004 0.00000 -0.00057 -0.00057 -1.12445 D43 -1.10276 0.00001 0.00000 -0.00046 -0.00046 -1.10322 D44 2.84888 0.00002 0.00000 0.00033 0.00032 2.84921 D45 0.90811 -0.00005 0.00000 -0.00068 -0.00069 0.90743 D46 -1.16117 -0.00001 0.00000 0.00116 0.00116 -1.16001 D47 1.80652 -0.00001 0.00000 0.00164 0.00164 1.80815 D48 -2.95719 0.00000 0.00000 0.00297 0.00297 -2.95422 D49 0.01050 0.00000 0.00000 0.00344 0.00344 0.01394 D50 0.61859 -0.00001 0.00000 -0.00252 -0.00252 0.61607 D51 -2.69691 -0.00001 0.00000 -0.00205 -0.00205 -2.69895 D52 -2.99303 0.00001 0.00000 -0.00150 -0.00150 -2.99452 D53 -0.98785 0.00002 0.00000 -0.00147 -0.00147 -0.98932 D54 1.17483 0.00001 0.00000 -0.00138 -0.00138 1.17345 D55 1.52630 -0.00001 0.00000 0.00198 0.00199 1.52829 D56 -2.75171 -0.00001 0.00000 0.00201 0.00201 -2.74970 D57 -0.58902 -0.00001 0.00000 0.00210 0.00210 -0.58692 D58 -1.20529 -0.00002 0.00000 -0.00325 -0.00325 -1.20854 D59 0.79989 -0.00002 0.00000 -0.00322 -0.00323 0.79666 D60 2.96257 -0.00002 0.00000 -0.00313 -0.00313 2.95944 D61 0.03805 0.00000 0.00000 -0.00174 -0.00174 0.03631 D62 -1.95727 0.00008 0.00000 0.00121 0.00121 -1.95606 D63 2.70570 0.00000 0.00000 0.00524 0.00524 2.71094 D64 -0.00300 0.00000 0.00000 0.00304 0.00304 0.00004 D65 -2.97249 0.00000 0.00000 0.00255 0.00255 -2.96994 D66 2.96769 0.00000 0.00000 0.00228 0.00228 2.96996 D67 -0.00180 0.00000 0.00000 0.00179 0.00179 -0.00001 D68 1.72004 0.00001 0.00000 0.00196 0.00197 1.72201 D69 -2.53402 0.00000 0.00000 0.00197 0.00197 -2.53205 D70 -0.46486 0.00000 0.00000 0.00173 0.00173 -0.46313 D71 0.00224 0.00001 0.00000 -0.00219 -0.00219 0.00005 D72 2.10117 0.00000 0.00000 -0.00225 -0.00225 2.09892 D73 -2.15363 0.00000 0.00000 -0.00257 -0.00257 -2.15620 D74 -2.09680 0.00001 0.00000 -0.00207 -0.00207 -2.09887 D75 0.00213 0.00000 0.00000 -0.00213 -0.00213 0.00001 D76 2.03051 0.00000 0.00000 -0.00245 -0.00245 2.02807 D77 2.15805 0.00001 0.00000 -0.00183 -0.00183 2.15622 D78 -2.02620 0.00001 0.00000 -0.00188 -0.00188 -2.02809 D79 0.00218 0.00000 0.00000 -0.00221 -0.00220 -0.00003 D80 0.50839 0.00000 0.00000 -0.00018 -0.00018 0.50821 D81 -1.21151 0.00002 0.00000 0.00160 0.00160 -1.20991 D82 -1.72639 0.00000 0.00000 0.00469 0.00470 -1.72169 D83 0.45872 0.00002 0.00000 0.00477 0.00478 0.46350 D84 2.52764 0.00001 0.00000 0.00474 0.00474 2.53238 D85 -0.50532 -0.00002 0.00000 -0.00309 -0.00309 -0.50841 D86 1.21180 0.00000 0.00000 -0.00279 -0.00279 1.20901 D87 -0.05858 0.00000 0.00000 0.00110 0.00110 -0.05749 D88 1.98519 -0.00003 0.00000 0.00125 0.00125 1.98644 D89 -2.08680 -0.00002 0.00000 0.00086 0.00086 -2.08595 D90 0.05761 0.00000 0.00000 -0.00009 -0.00009 0.05752 D91 -1.98627 -0.00001 0.00000 -0.00023 -0.00023 -1.98650 D92 2.08637 -0.00001 0.00000 -0.00042 -0.00041 2.08595 D93 -0.45389 -0.00002 0.00000 -0.00214 -0.00214 -0.45603 D94 -1.56440 -0.00001 0.00000 -0.00001 -0.00001 -1.56441 D95 1.56687 -0.00003 0.00000 -0.00207 -0.00207 1.56480 D96 0.45635 -0.00001 0.00000 0.00006 0.00006 0.45641 D97 -2.58569 -0.00002 0.00000 -0.00155 -0.00155 -2.58724 D98 2.58698 0.00000 0.00000 0.00058 0.00058 2.58756 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008871 0.001800 NO RMS Displacement 0.002108 0.001200 NO Predicted change in Energy=-2.372236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658389 0.718768 -0.941881 2 6 0 -1.104263 1.361953 0.096653 3 6 0 -1.129427 -1.346582 0.023253 4 6 0 0.645523 -0.681530 -0.979502 5 1 0 0.438039 1.457338 -1.689014 6 1 0 0.412191 -1.374709 -1.765193 7 6 0 -2.003490 0.741693 -0.763958 8 1 0 -2.560674 1.312152 -1.500235 9 6 0 -2.016538 -0.664059 -0.802074 10 1 0 -2.583840 -1.183365 -1.567883 11 1 0 -0.976043 -2.419168 -0.091665 12 1 0 -0.930886 2.436147 0.039888 13 6 0 -0.791885 -0.802122 1.387804 14 1 0 -1.546658 -1.186456 2.105433 15 1 0 0.181407 -1.210395 1.726906 16 6 0 -0.777538 0.738214 1.429525 17 1 0 -1.525392 1.097109 2.167296 18 1 0 0.203006 1.109319 1.789765 19 8 0 1.674339 -1.178013 -0.148894 20 8 0 1.695709 1.151102 -0.086426 21 6 0 2.323753 -0.035061 0.468568 22 1 0 2.132893 -0.062206 1.549074 23 1 0 3.379946 -0.036713 0.167792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144570 0.000000 3 C 2.897144 2.709646 0.000000 4 C 1.400863 2.897530 2.144356 0.000000 5 H 1.073428 2.361439 3.640161 2.263009 0.000000 6 H 2.262985 3.640799 2.361338 1.073430 2.833189 7 C 2.667917 1.390677 2.396784 3.014845 2.707201 8 H 3.320578 2.161866 3.382063 3.811251 3.008155 9 C 3.014465 2.396807 1.390671 2.668025 3.363322 10 H 3.810780 3.382082 2.161867 3.320666 4.014939 11 H 3.638802 3.787979 1.089576 2.537148 4.424754 12 H 2.537530 1.089575 3.787972 3.639249 2.412701 13 C 3.137489 2.539266 1.507438 2.772151 4.010571 14 H 4.216424 3.274950 2.129600 3.818040 5.032543 15 H 3.327403 3.305699 2.153896 2.796381 4.341793 16 C 2.772334 1.507431 2.539252 3.137545 3.423456 17 H 3.818249 2.129567 3.274956 4.216487 4.342344 18 H 2.796747 2.153928 3.305660 3.327431 3.504034 19 O 2.293199 3.772579 2.814100 1.412398 3.293248 20 O 1.412355 2.813861 3.772512 2.293254 2.060049 21 C 2.308909 3.720385 3.720598 2.308958 3.230841 22 H 2.998156 3.823210 3.823674 2.998254 3.958125 23 H 3.034633 4.697814 4.697989 3.034657 3.786124 6 7 8 9 10 6 H 0.000000 7 C 3.364095 0.000000 8 H 4.015887 1.085349 0.000000 9 C 2.707646 1.406329 2.165392 0.000000 10 H 3.008612 2.165398 2.496541 1.085345 0.000000 11 H 2.412216 3.390968 4.291605 2.160491 2.508275 12 H 4.425471 2.160515 2.508298 3.390991 4.291626 13 C 3.423309 2.912289 3.992435 2.512847 3.477432 14 H 4.342150 3.487099 4.502456 2.991201 3.816937 15 H 3.503572 3.845624 4.929168 3.394877 4.301507 16 C 4.010751 2.512835 3.477424 2.912306 3.992449 17 H 5.032751 2.991179 3.816915 3.487133 4.502493 18 H 4.341875 3.394890 4.301532 3.845631 4.929170 19 O 2.060129 4.194043 5.095330 3.783302 4.488391 20 O 3.293236 3.782953 4.487938 4.193774 5.094997 21 C 3.230854 4.565906 5.435881 4.565994 5.436011 22 H 3.958263 4.806873 5.763395 4.807068 5.763679 23 H 3.786059 5.518646 6.316069 5.518718 6.316180 11 12 13 14 15 11 H 0.000000 12 H 4.857307 0.000000 13 C 2.199449 3.510354 0.000000 14 H 2.583102 4.215317 1.110129 0.000000 15 H 2.471442 4.168992 1.108591 1.769199 0.000000 16 C 3.510340 2.199451 1.540968 2.180080 2.192051 17 H 4.215317 2.583084 2.180074 2.284502 2.903735 18 H 4.168951 2.471488 2.192029 2.903714 2.320666 19 O 2.927160 4.459259 2.930017 3.931524 2.397608 20 O 4.459273 2.926823 3.489493 4.558658 3.340352 21 C 4.109316 4.108931 3.337751 4.357191 2.748540 22 H 4.232348 4.231566 3.021227 3.887488 2.271180 23 H 4.971725 4.971385 4.413441 5.417360 3.746868 16 17 18 19 20 16 C 0.000000 17 H 1.110133 0.000000 18 H 1.108584 1.769191 0.000000 19 O 3.489275 4.558421 3.339926 0.000000 20 O 2.930108 3.931624 2.397915 2.330051 0.000000 21 C 3.337574 4.356995 2.748224 1.452356 1.452392 22 H 3.020856 3.887062 2.270433 2.082881 2.082812 23 H 4.413294 5.417186 3.746616 2.076524 2.076581 21 22 23 21 C 0.000000 22 H 1.097569 0.000000 23 H 1.098186 1.861111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628159 0.700244 -0.996326 2 6 0 -1.094105 1.354849 0.101161 3 6 0 -1.094176 -1.354797 0.100857 4 6 0 0.628281 -0.700618 -0.996163 5 1 0 0.367713 1.416317 -1.752404 6 1 0 0.368128 -1.416872 -1.752175 7 6 0 -2.023512 0.703294 -0.702370 8 1 0 -2.618224 1.248496 -1.428355 9 6 0 -2.023538 -0.703036 -0.702548 10 1 0 -2.618271 -1.248045 -1.428656 11 1 0 -0.934765 -2.428625 0.007827 12 1 0 -0.934593 2.428682 0.008345 13 6 0 -0.703103 -0.770622 1.434338 14 1 0 -1.421783 -1.142434 2.194364 15 1 0 0.288270 -1.160562 1.741097 16 6 0 -0.703028 0.770346 1.434489 17 1 0 -1.421675 1.142068 2.194598 18 1 0 0.288377 1.160104 1.741350 19 8 0 1.697494 -1.164960 -0.198644 20 8 0 1.697256 1.165090 -0.199020 21 6 0 2.361271 0.000200 0.359153 22 1 0 2.218044 0.000445 1.447336 23 1 0 3.403291 0.000222 0.012442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000564 1.0978085 1.0231791 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655814067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001584 0.000062 0.000888 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.543299285465E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9999 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 -0.000004088 0.000017912 -0.000008139 2 6 -0.000004643 -0.000019034 -0.000006414 3 6 0.000013651 -0.000001947 0.000004496 4 6 -0.000010286 0.000014863 0.000001580 5 1 0.000001271 -0.000004551 -0.000005555 6 1 0.000006383 0.000001422 0.000000196 7 6 0.000012387 0.000003059 0.000003209 8 1 -0.000000205 0.000000069 0.000000379 9 6 0.000003315 0.000006009 0.000000900 10 1 -0.000000180 0.000000124 0.000000215 11 1 -0.000007712 -0.000004083 0.000003593 12 1 -0.000002579 -0.000001823 -0.000000668 13 6 -0.000005437 -0.000000876 0.000001041 14 1 -0.000000481 0.000000772 -0.000000572 15 1 0.000000910 -0.000001095 0.000000159 16 6 -0.000007070 -0.000000227 0.000004762 17 1 0.000000385 -0.000000948 0.000000739 18 1 0.000001677 0.000004735 -0.000003277 19 8 -0.000009689 -0.000009758 -0.000001357 20 8 0.000010619 -0.000012300 0.000003995 21 6 -0.000002298 0.000011773 -0.000001002 22 1 0.000004631 -0.000006215 0.000002016 23 1 -0.000000559 0.000002118 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019034 RMS 0.000006156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014644 RMS 0.000002612 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09737 0.00072 0.00125 0.00154 0.00249 Eigenvalues --- 0.00607 0.01045 0.01125 0.01181 0.01494 Eigenvalues --- 0.01643 0.01704 0.01833 0.02227 0.02243 Eigenvalues --- 0.02408 0.02461 0.02604 0.02743 0.03082 Eigenvalues --- 0.03139 0.03591 0.03780 0.03916 0.04175 Eigenvalues --- 0.04400 0.04445 0.04834 0.05199 0.05265 Eigenvalues --- 0.05606 0.05685 0.06204 0.07392 0.09089 Eigenvalues --- 0.10166 0.10269 0.10770 0.12995 0.14698 Eigenvalues --- 0.19334 0.19857 0.23061 0.23334 0.23676 Eigenvalues --- 0.24289 0.25761 0.26178 0.26283 0.26351 Eigenvalues --- 0.26562 0.26733 0.27456 0.27961 0.29190 Eigenvalues --- 0.31210 0.32260 0.32713 0.34458 0.42061 Eigenvalues --- 0.44687 0.49462 0.57975 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R15 R5 1 0.59130 0.57781 -0.15684 0.14754 -0.14316 D17 R9 D15 D63 D21 1 -0.13837 -0.13639 0.13586 0.11465 -0.11451 RFO step: Lambda0=6.188127788D-11 Lambda=-4.03631442D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025839 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05265 0.00000 0.00000 -0.00067 -0.00067 4.05198 R2 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R3 2.02848 0.00000 0.00000 0.00002 0.00002 2.02850 R4 2.66896 0.00000 0.00000 0.00009 0.00009 2.66906 R5 2.62800 -0.00001 0.00000 0.00000 0.00000 2.62800 R6 2.05900 0.00000 0.00000 0.00002 0.00002 2.05902 R7 2.84863 0.00000 0.00000 0.00002 0.00002 2.84865 R8 4.05224 0.00000 0.00000 0.00077 0.00077 4.05302 R9 2.62799 0.00000 0.00000 -0.00004 -0.00004 2.62795 R10 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R11 2.84864 0.00000 0.00000 -0.00003 -0.00003 2.84861 R12 2.02849 0.00000 0.00000 -0.00002 -0.00002 2.02847 R13 2.66904 0.00000 0.00000 -0.00008 -0.00008 2.66896 R14 2.05101 0.00000 0.00000 -0.00001 -0.00001 2.05100 R15 2.65758 -0.00001 0.00000 -0.00001 -0.00001 2.65757 R16 2.05100 0.00000 0.00000 0.00001 0.00001 2.05102 R17 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R18 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 R19 2.91201 0.00000 0.00000 -0.00002 -0.00002 2.91199 R20 4.29191 0.00000 0.00000 -0.00003 -0.00003 4.29188 R21 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R22 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 R23 4.29050 0.00000 0.00000 0.00184 0.00184 4.29233 R24 2.74455 0.00000 0.00000 0.00005 0.00005 2.74461 R25 2.74462 -0.00001 0.00000 -0.00006 -0.00006 2.74456 R26 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R27 2.07527 0.00000 0.00000 0.00002 0.00002 2.07529 A1 1.88100 -0.00001 0.00000 -0.00010 -0.00010 1.88090 A2 1.53277 0.00001 0.00000 0.00034 0.00034 1.53311 A3 1.79112 0.00000 0.00000 0.00022 0.00022 1.79134 A4 2.30123 0.00000 0.00000 -0.00014 -0.00014 2.30109 A5 1.90604 0.00000 0.00000 -0.00010 -0.00010 1.90594 A6 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A7 1.66896 0.00000 0.00000 0.00019 0.00019 1.66915 A8 1.71092 0.00000 0.00000 -0.00007 -0.00007 1.71084 A9 1.69708 0.00000 0.00000 0.00014 0.00014 1.69722 A10 2.10641 0.00000 0.00000 -0.00007 -0.00007 2.10634 A11 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A12 2.00370 0.00000 0.00000 -0.00004 -0.00004 2.00366 A13 1.66923 -0.00001 0.00000 -0.00035 -0.00035 1.66888 A14 1.71071 0.00000 0.00000 0.00029 0.00029 1.71100 A15 1.69707 0.00000 0.00000 -0.00008 -0.00008 1.69699 A16 2.10638 0.00000 0.00000 0.00000 0.00000 2.10637 A17 2.09762 0.00000 0.00000 0.00007 0.00007 2.09770 A18 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A19 1.88080 0.00000 0.00000 0.00009 0.00009 1.88088 A20 2.30118 0.00000 0.00000 0.00008 0.00008 2.30126 A21 1.90593 0.00000 0.00000 0.00010 0.00010 1.90602 A22 1.53286 0.00000 0.00000 -0.00013 -0.00013 1.53273 A23 1.79150 -0.00001 0.00000 -0.00036 -0.00036 1.79113 A24 1.94098 0.00000 0.00000 0.00001 0.00001 1.94099 A25 2.11453 0.00000 0.00000 0.00002 0.00002 2.11455 A26 2.05850 0.00000 0.00000 -0.00003 -0.00003 2.05848 A27 2.09698 0.00000 0.00000 0.00002 0.00002 2.09700 A28 2.05848 0.00000 0.00000 0.00003 0.00003 2.05851 A29 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A30 2.09699 0.00000 0.00000 -0.00002 -0.00002 2.09698 A31 1.88376 0.00000 0.00000 0.00001 0.00001 1.88376 A32 1.91821 0.00000 0.00000 -0.00002 -0.00002 1.91819 A33 1.96885 0.00000 0.00000 0.00001 0.00001 1.96887 A34 1.84594 0.00000 0.00000 0.00001 0.00001 1.84594 A35 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A36 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A37 2.14628 0.00000 0.00000 0.00047 0.00047 2.14674 A38 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96886 A39 1.88372 0.00000 0.00000 0.00003 0.00003 1.88374 A40 1.91827 0.00000 0.00000 -0.00007 -0.00007 1.91820 A41 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A42 1.93013 0.00000 0.00000 0.00002 0.00002 1.93016 A43 1.84593 0.00000 0.00000 0.00003 0.00003 1.84595 A44 2.14677 0.00000 0.00000 -0.00025 -0.00025 2.14652 A45 1.87454 0.00000 0.00000 -0.00003 -0.00003 1.87452 A46 1.87449 0.00000 0.00000 0.00004 0.00004 1.87454 A47 1.86178 0.00000 0.00000 0.00001 0.00001 1.86179 A48 1.89792 0.00000 0.00000 -0.00003 -0.00003 1.89789 A49 1.88854 0.00000 0.00000 0.00000 0.00000 1.88854 A50 1.89778 0.00000 0.00000 0.00014 0.00014 1.89791 A51 1.88857 0.00000 0.00000 -0.00004 -0.00004 1.88853 A52 2.02287 0.00000 0.00000 -0.00007 -0.00007 2.02280 A53 1.07265 0.00000 0.00000 -0.00024 -0.00024 1.07240 A54 1.81213 0.00000 0.00000 -0.00008 -0.00008 1.81205 A55 1.81256 0.00000 0.00000 -0.00055 -0.00055 1.81201 D1 -1.01712 0.00000 0.00000 0.00033 0.00033 -1.01679 D2 3.13454 0.00000 0.00000 0.00037 0.00037 3.13491 D3 1.10260 0.00000 0.00000 0.00040 0.00040 1.10300 D4 1.31371 0.00000 0.00000 0.00029 0.00029 1.31399 D5 -0.81782 0.00000 0.00000 0.00033 0.00033 -0.81749 D6 -2.84976 0.00000 0.00000 0.00035 0.00035 -2.84940 D7 -3.02780 0.00000 0.00000 0.00038 0.00038 -3.02743 D8 1.12386 0.00000 0.00000 0.00042 0.00042 1.12428 D9 -0.90808 0.00001 0.00000 0.00044 0.00044 -0.90764 D10 0.00034 0.00000 0.00000 -0.00045 -0.00045 -0.00012 D11 1.80673 0.00000 0.00000 -0.00051 -0.00051 1.80622 D12 -1.93334 0.00000 0.00000 -0.00012 -0.00012 -1.93347 D13 -1.80616 0.00000 0.00000 -0.00076 -0.00076 -1.80692 D14 0.00024 0.00000 0.00000 -0.00083 -0.00083 -0.00058 D15 2.54335 0.00000 0.00000 -0.00043 -0.00043 2.54292 D16 1.93373 0.00000 0.00000 -0.00029 -0.00029 1.93343 D17 -2.54306 0.00000 0.00000 -0.00035 -0.00035 -2.54342 D18 0.00005 0.00000 0.00000 0.00004 0.00004 0.00008 D19 1.95607 -0.00001 0.00000 0.00014 0.00014 1.95622 D20 -0.03638 0.00000 0.00000 0.00019 0.00019 -0.03619 D21 -2.71119 0.00000 0.00000 0.00060 0.00060 -2.71059 D22 -1.80828 0.00000 0.00000 0.00022 0.00022 -1.80806 D23 1.15983 0.00001 0.00000 0.00026 0.00026 1.16010 D24 -0.01399 0.00000 0.00000 0.00024 0.00024 -0.01375 D25 2.95413 0.00000 0.00000 0.00028 0.00028 2.95441 D26 2.69898 0.00000 0.00000 -0.00006 -0.00006 2.69893 D27 -0.61609 0.00000 0.00000 -0.00002 -0.00002 -0.61610 D28 -1.17322 0.00000 0.00000 -0.00014 -0.00014 -1.17335 D29 2.99479 0.00000 0.00000 -0.00015 -0.00015 2.99463 D30 0.98959 0.00000 0.00000 -0.00016 -0.00016 0.98943 D31 0.58685 0.00000 0.00000 0.00017 0.00017 0.58702 D32 -1.52834 0.00000 0.00000 0.00015 0.00015 -1.52818 D33 2.74965 0.00000 0.00000 0.00014 0.00014 2.74979 D34 -2.95944 0.00000 0.00000 -0.00011 -0.00011 -2.95955 D35 1.20856 0.00000 0.00000 -0.00013 -0.00013 1.20843 D36 -0.79663 0.00000 0.00000 -0.00014 -0.00014 -0.79677 D37 1.01657 0.00000 0.00000 0.00040 0.00040 1.01698 D38 -1.31419 0.00000 0.00000 0.00035 0.00035 -1.31384 D39 3.02722 0.00000 0.00000 0.00038 0.00038 3.02760 D40 -3.13510 0.00000 0.00000 0.00038 0.00038 -3.13472 D41 0.81733 0.00000 0.00000 0.00032 0.00032 0.81765 D42 -1.12445 0.00000 0.00000 0.00036 0.00036 -1.12410 D43 -1.10322 0.00000 0.00000 0.00042 0.00042 -1.10280 D44 2.84921 0.00000 0.00000 0.00036 0.00036 2.84957 D45 0.90743 0.00000 0.00000 0.00039 0.00039 0.90782 D46 -1.16001 0.00000 0.00000 0.00015 0.00015 -1.15986 D47 1.80815 0.00000 0.00000 0.00017 0.00017 1.80832 D48 -2.95422 0.00000 0.00000 0.00002 0.00002 -2.95420 D49 0.01394 0.00000 0.00000 0.00004 0.00004 0.01398 D50 0.61607 0.00000 0.00000 -0.00015 -0.00015 0.61592 D51 -2.69895 0.00000 0.00000 -0.00013 -0.00013 -2.69908 D52 -2.99452 0.00000 0.00000 -0.00015 -0.00015 -2.99467 D53 -0.98932 0.00000 0.00000 -0.00015 -0.00015 -0.98947 D54 1.17345 0.00000 0.00000 -0.00015 -0.00015 1.17330 D55 1.52829 0.00000 0.00000 0.00030 0.00030 1.52858 D56 -2.74970 0.00000 0.00000 0.00030 0.00030 -2.74940 D57 -0.58692 0.00000 0.00000 0.00029 0.00029 -0.58663 D58 -1.20854 0.00000 0.00000 0.00014 0.00014 -1.20840 D59 0.79666 0.00000 0.00000 0.00014 0.00014 0.79680 D60 2.95944 0.00000 0.00000 0.00013 0.00013 2.95957 D61 0.03631 0.00000 0.00000 -0.00025 -0.00025 0.03606 D62 -1.95606 0.00000 0.00000 -0.00021 -0.00021 -1.95627 D63 2.71094 0.00000 0.00000 0.00007 0.00007 2.71101 D64 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D65 -2.96994 0.00000 0.00000 -0.00001 -0.00001 -2.96995 D66 2.96996 0.00000 0.00000 0.00005 0.00005 2.97002 D67 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D68 1.72201 0.00000 0.00000 -0.00007 -0.00007 1.72193 D69 -2.53205 0.00000 0.00000 -0.00007 -0.00007 -2.53212 D70 -0.46313 0.00000 0.00000 -0.00008 -0.00008 -0.46321 D71 0.00005 0.00000 0.00000 -0.00028 -0.00028 -0.00023 D72 2.09892 0.00000 0.00000 -0.00025 -0.00025 2.09867 D73 -2.15620 0.00000 0.00000 -0.00020 -0.00020 -2.15640 D74 -2.09887 0.00000 0.00000 -0.00029 -0.00029 -2.09916 D75 0.00001 0.00000 0.00000 -0.00027 -0.00027 -0.00026 D76 2.02807 0.00000 0.00000 -0.00021 -0.00021 2.02785 D77 2.15622 0.00000 0.00000 -0.00030 -0.00030 2.15593 D78 -2.02809 0.00000 0.00000 -0.00027 -0.00027 -2.02835 D79 -0.00003 0.00000 0.00000 -0.00022 -0.00022 -0.00024 D80 0.50821 0.00000 0.00000 0.00004 0.00004 0.50825 D81 -1.20991 0.00000 0.00000 0.00068 0.00068 -1.20924 D82 -1.72169 0.00000 0.00000 0.00003 0.00003 -1.72166 D83 0.46350 0.00000 0.00000 -0.00001 -0.00001 0.46348 D84 2.53238 0.00000 0.00000 0.00002 0.00002 2.53240 D85 -0.50841 0.00000 0.00000 0.00005 0.00005 -0.50836 D86 1.20901 0.00000 0.00000 0.00020 0.00020 1.20921 D87 -0.05749 0.00000 0.00000 0.00036 0.00036 -0.05713 D88 1.98644 0.00000 0.00000 0.00051 0.00051 1.98695 D89 -2.08595 0.00000 0.00000 0.00040 0.00040 -2.08554 D90 0.05752 0.00000 0.00000 -0.00034 -0.00034 0.05718 D91 -1.98650 0.00000 0.00000 -0.00038 -0.00038 -1.98688 D92 2.08595 0.00000 0.00000 -0.00035 -0.00035 2.08560 D93 -0.45603 0.00000 0.00000 -0.00041 -0.00041 -0.45645 D94 -1.56441 0.00000 0.00000 -0.00007 -0.00007 -1.56448 D95 1.56480 0.00000 0.00000 -0.00035 -0.00035 1.56445 D96 0.45641 0.00000 0.00000 0.00000 0.00000 0.45641 D97 -2.58724 0.00000 0.00000 -0.00034 -0.00034 -2.58758 D98 2.58756 0.00000 0.00000 0.00000 0.00000 2.58756 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.015035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1446 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4009 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4124 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1444 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3907 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0734 -DE/DX = 0.0 ! ! R13 R(4,19) 1.4124 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0853 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4063 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1101 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1086 -DE/DX = 0.0 ! ! R19 R(13,16) 1.541 -DE/DX = 0.0 ! ! R20 R(15,22) 2.2712 -DE/DX = 0.0 ! ! R21 R(16,17) 1.1101 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1086 -DE/DX = 0.0 ! ! R23 R(18,22) 2.2704 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.7731 -DE/DX = 0.0 ! ! A2 A(2,1,5) 87.8213 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.6235 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.8508 -DE/DX = 0.0 ! ! A5 A(4,1,20) 109.2079 -DE/DX = 0.0 ! ! A6 A(5,1,20) 111.2065 -DE/DX = 0.0 ! ! A7 A(1,2,7) 95.6246 -DE/DX = 0.0 ! ! A8 A(1,2,12) 98.0285 -DE/DX = 0.0 ! ! A9 A(1,2,16) 97.2353 -DE/DX = 0.0 ! ! A10 A(7,2,12) 120.6883 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.1841 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.8037 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.6398 -DE/DX = 0.0 ! ! A14 A(4,3,11) 98.0166 -DE/DX = 0.0 ! ! A15 A(4,3,13) 97.235 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.6865 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.185 -DE/DX = 0.0 ! ! A18 A(11,3,13) 114.8031 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.7618 -DE/DX = 0.0 ! ! A20 A(1,4,6) 131.8478 -DE/DX = 0.0 ! ! A21 A(1,4,19) 109.2016 -DE/DX = 0.0 ! ! A22 A(3,4,6) 87.8265 -DE/DX = 0.0 ! ! A23 A(3,4,19) 102.6451 -DE/DX = 0.0 ! ! A24 A(6,4,19) 111.2099 -DE/DX = 0.0 ! ! A25 A(2,7,8) 121.1537 -DE/DX = 0.0 ! ! A26 A(2,7,9) 117.9436 -DE/DX = 0.0 ! ! A27 A(8,7,9) 120.148 -DE/DX = 0.0 ! ! A28 A(3,9,7) 117.9422 -DE/DX = 0.0 ! ! A29 A(3,9,10) 121.1546 -DE/DX = 0.0 ! ! A30 A(7,9,10) 120.1488 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.9314 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.9052 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8069 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.7643 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.566 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5897 -DE/DX = 0.0 ! ! A37 A(13,15,22) 122.9726 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.8083 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.9291 -DE/DX = 0.0 ! ! A40 A(2,16,18) 109.9086 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.5652 -DE/DX = 0.0 ! ! A42 A(13,16,18) 110.5884 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.7638 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.001 -DE/DX = 0.0 ! ! A45 A(4,19,21) 107.4034 -DE/DX = 0.0 ! ! A46 A(1,20,21) 107.4005 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6723 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.7426 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.2053 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.7347 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.2073 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.902 -DE/DX = 0.0 ! ! A53 A(15,22,18) 61.458 -DE/DX = 0.0 ! ! A54 A(15,22,21) 103.8276 -DE/DX = 0.0 ! ! A55 A(18,22,21) 103.8519 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.2768 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.5958 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 63.1743 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 75.2698 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -46.8576 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -163.2791 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) -173.4802 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 64.3924 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -52.0291 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0192 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 103.5181 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -110.7724 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.4851 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0138 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) 145.7232 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) 110.7944 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) -145.7067 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0027 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) 112.0747 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) -2.0846 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) -155.34 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -103.607 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 66.4535 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.8014 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 169.2591 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 154.6404 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -35.2992 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -67.2203 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 171.5887 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 56.6993 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 33.6238 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -87.5672 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 157.5434 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -169.5634 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 69.2457 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -45.6437 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 58.2453 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -75.2973 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 173.447 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -179.6281 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 46.8293 -DE/DX = 0.0 ! ! D42 D(11,3,4,19) -64.4264 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -63.2099 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 163.2475 -DE/DX = 0.0 ! ! D45 D(13,3,4,19) 51.9919 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -66.4636 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 103.5995 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -169.2644 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 0.7988 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 35.2982 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -154.6386 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -171.5735 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -56.6841 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 67.2338 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 87.5644 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -157.5461 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -33.6282 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -69.244 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 45.6454 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 169.5633 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) 2.0804 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) -112.0739 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) 155.3255 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0021 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -170.165 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 170.1664 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) -0.0006 -DE/DX = 0.0 ! ! D68 D(3,13,15,22) 98.6636 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -145.0755 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -26.5353 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0029 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 120.2595 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -123.5412 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -120.2563 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.1996 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 123.5426 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.2008 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0015 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 29.1183 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -69.3229 -DE/DX = 0.0 ! ! D82 D(2,16,18,22) -98.6458 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 26.5563 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 145.0947 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -29.13 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 69.2709 -DE/DX = 0.0 ! ! D87 D(4,19,21,20) -3.2939 -DE/DX = 0.0 ! ! D88 D(4,19,21,22) 113.8145 -DE/DX = 0.0 ! ! D89 D(4,19,21,23) -119.516 -DE/DX = 0.0 ! ! D90 D(1,20,21,19) 3.2954 -DE/DX = 0.0 ! ! D91 D(1,20,21,22) -113.8182 -DE/DX = 0.0 ! ! D92 D(1,20,21,23) 119.5162 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -26.1287 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -89.6344 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 89.6562 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 26.1505 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.238 -DE/DX = 0.0 ! ! D98 D(23,21,22,18) 148.2563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658389 0.718768 -0.941881 2 6 0 -1.104263 1.361953 0.096653 3 6 0 -1.129427 -1.346582 0.023253 4 6 0 0.645523 -0.681530 -0.979502 5 1 0 0.438039 1.457338 -1.689014 6 1 0 0.412191 -1.374709 -1.765193 7 6 0 -2.003490 0.741693 -0.763958 8 1 0 -2.560674 1.312152 -1.500235 9 6 0 -2.016538 -0.664059 -0.802074 10 1 0 -2.583840 -1.183365 -1.567883 11 1 0 -0.976043 -2.419168 -0.091665 12 1 0 -0.930886 2.436147 0.039888 13 6 0 -0.791885 -0.802122 1.387804 14 1 0 -1.546658 -1.186456 2.105433 15 1 0 0.181407 -1.210395 1.726906 16 6 0 -0.777538 0.738214 1.429525 17 1 0 -1.525392 1.097109 2.167296 18 1 0 0.203006 1.109319 1.789765 19 8 0 1.674339 -1.178013 -0.148894 20 8 0 1.695709 1.151102 -0.086426 21 6 0 2.323753 -0.035061 0.468568 22 1 0 2.132893 -0.062206 1.549074 23 1 0 3.379946 -0.036713 0.167792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144570 0.000000 3 C 2.897144 2.709646 0.000000 4 C 1.400863 2.897530 2.144356 0.000000 5 H 1.073428 2.361439 3.640161 2.263009 0.000000 6 H 2.262985 3.640799 2.361338 1.073430 2.833189 7 C 2.667917 1.390677 2.396784 3.014845 2.707201 8 H 3.320578 2.161866 3.382063 3.811251 3.008155 9 C 3.014465 2.396807 1.390671 2.668025 3.363322 10 H 3.810780 3.382082 2.161867 3.320666 4.014939 11 H 3.638802 3.787979 1.089576 2.537148 4.424754 12 H 2.537530 1.089575 3.787972 3.639249 2.412701 13 C 3.137489 2.539266 1.507438 2.772151 4.010571 14 H 4.216424 3.274950 2.129600 3.818040 5.032543 15 H 3.327403 3.305699 2.153896 2.796381 4.341793 16 C 2.772334 1.507431 2.539252 3.137545 3.423456 17 H 3.818249 2.129567 3.274956 4.216487 4.342344 18 H 2.796747 2.153928 3.305660 3.327431 3.504034 19 O 2.293199 3.772579 2.814100 1.412398 3.293248 20 O 1.412355 2.813861 3.772512 2.293254 2.060049 21 C 2.308909 3.720385 3.720598 2.308958 3.230841 22 H 2.998156 3.823210 3.823674 2.998254 3.958125 23 H 3.034633 4.697814 4.697989 3.034657 3.786124 6 7 8 9 10 6 H 0.000000 7 C 3.364095 0.000000 8 H 4.015887 1.085349 0.000000 9 C 2.707646 1.406329 2.165392 0.000000 10 H 3.008612 2.165398 2.496541 1.085345 0.000000 11 H 2.412216 3.390968 4.291605 2.160491 2.508275 12 H 4.425471 2.160515 2.508298 3.390991 4.291626 13 C 3.423309 2.912289 3.992435 2.512847 3.477432 14 H 4.342150 3.487099 4.502456 2.991201 3.816937 15 H 3.503572 3.845624 4.929168 3.394877 4.301507 16 C 4.010751 2.512835 3.477424 2.912306 3.992449 17 H 5.032751 2.991179 3.816915 3.487133 4.502493 18 H 4.341875 3.394890 4.301532 3.845631 4.929170 19 O 2.060129 4.194043 5.095330 3.783302 4.488391 20 O 3.293236 3.782953 4.487938 4.193774 5.094997 21 C 3.230854 4.565906 5.435881 4.565994 5.436011 22 H 3.958263 4.806873 5.763395 4.807068 5.763679 23 H 3.786059 5.518646 6.316069 5.518718 6.316180 11 12 13 14 15 11 H 0.000000 12 H 4.857307 0.000000 13 C 2.199449 3.510354 0.000000 14 H 2.583102 4.215317 1.110129 0.000000 15 H 2.471442 4.168992 1.108591 1.769199 0.000000 16 C 3.510340 2.199451 1.540968 2.180080 2.192051 17 H 4.215317 2.583084 2.180074 2.284502 2.903735 18 H 4.168951 2.471488 2.192029 2.903714 2.320666 19 O 2.927160 4.459259 2.930017 3.931524 2.397608 20 O 4.459273 2.926823 3.489493 4.558658 3.340352 21 C 4.109316 4.108931 3.337751 4.357191 2.748540 22 H 4.232348 4.231566 3.021227 3.887488 2.271180 23 H 4.971725 4.971385 4.413441 5.417360 3.746868 16 17 18 19 20 16 C 0.000000 17 H 1.110133 0.000000 18 H 1.108584 1.769191 0.000000 19 O 3.489275 4.558421 3.339926 0.000000 20 O 2.930108 3.931624 2.397915 2.330051 0.000000 21 C 3.337574 4.356995 2.748224 1.452356 1.452392 22 H 3.020856 3.887062 2.270433 2.082881 2.082812 23 H 4.413294 5.417186 3.746616 2.076524 2.076581 21 22 23 21 C 0.000000 22 H 1.097569 0.000000 23 H 1.098186 1.861111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628159 0.700244 -0.996326 2 6 0 -1.094105 1.354849 0.101161 3 6 0 -1.094176 -1.354797 0.100857 4 6 0 0.628281 -0.700618 -0.996163 5 1 0 0.367713 1.416317 -1.752404 6 1 0 0.368128 -1.416872 -1.752175 7 6 0 -2.023512 0.703294 -0.702370 8 1 0 -2.618224 1.248496 -1.428355 9 6 0 -2.023538 -0.703036 -0.702548 10 1 0 -2.618271 -1.248045 -1.428656 11 1 0 -0.934765 -2.428625 0.007827 12 1 0 -0.934593 2.428682 0.008345 13 6 0 -0.703103 -0.770622 1.434338 14 1 0 -1.421783 -1.142434 2.194364 15 1 0 0.288270 -1.160562 1.741097 16 6 0 -0.703028 0.770346 1.434489 17 1 0 -1.421675 1.142068 2.194598 18 1 0 0.288377 1.160104 1.741350 19 8 0 1.697494 -1.164960 -0.198644 20 8 0 1.697256 1.165090 -0.199020 21 6 0 2.361271 0.000200 0.359153 22 1 0 2.218044 0.000445 1.447336 23 1 0 3.403291 0.000222 0.012442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000564 1.0978085 1.0231791 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42275 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06196 -0.97186 -0.94749 1 1 C 1S 0.29183 0.07906 -0.15746 0.36394 -0.22048 2 1PX 0.13050 -0.09778 -0.11555 -0.00270 -0.01717 3 1PY -0.07002 -0.01765 -0.11109 -0.07828 0.04182 4 1PZ 0.10480 -0.00691 -0.08464 -0.04911 0.00418 5 2 C 1S 0.07569 0.34942 -0.04559 -0.01424 0.04444 6 1PX 0.01825 -0.03887 -0.01516 -0.02025 -0.12745 7 1PY -0.02593 -0.10882 -0.00249 0.00168 -0.03209 8 1PZ 0.00111 0.00649 0.00277 -0.13297 -0.13712 9 3 C 1S 0.07569 0.34946 0.04556 -0.01401 0.04305 10 1PX 0.01826 -0.03885 0.01517 -0.02024 -0.12737 11 1PY 0.02592 0.10882 -0.00250 -0.00166 0.03218 12 1PZ 0.00112 0.00651 -0.00275 -0.13297 -0.13711 13 4 C 1S 0.29179 0.07909 0.15747 0.36396 -0.22076 14 1PX 0.13046 -0.09778 0.11557 -0.00271 -0.01700 15 1PY 0.07010 0.01762 -0.11100 0.07825 -0.04162 16 1PZ 0.10476 -0.00691 0.08468 -0.04912 0.00418 17 5 H 1S 0.07242 0.05048 -0.06545 0.16179 -0.08329 18 6 H 1S 0.07241 0.05048 0.06543 0.16181 -0.08354 19 7 C 1S 0.05037 0.35475 -0.01504 0.14085 0.38500 20 1PX 0.02396 0.08928 -0.00892 0.01437 -0.01161 21 1PY -0.00886 -0.06372 -0.01132 -0.03199 -0.09478 22 1PZ 0.01353 0.07420 -0.00401 -0.03796 -0.02298 23 8 H 1S 0.01265 0.10626 -0.00634 0.06572 0.16469 24 9 C 1S 0.05036 0.35475 0.01499 0.14095 0.38428 25 1PX 0.02395 0.08929 0.00891 0.01441 -0.01185 26 1PY 0.00885 0.06369 -0.01133 0.03192 0.09530 27 1PZ 0.01353 0.07422 0.00400 -0.03792 -0.02314 28 10 H 1S 0.01265 0.10626 0.00632 0.06576 0.16436 29 11 H 1S 0.02719 0.11188 0.02571 0.00016 -0.00090 30 12 H 1S 0.02719 0.11186 -0.02571 0.00005 -0.00023 31 13 C 1S 0.08110 0.32370 0.02501 -0.30783 -0.28403 32 1PX 0.01142 -0.03523 0.00482 -0.00653 -0.03090 33 1PY 0.01309 0.04999 -0.01502 -0.05629 -0.04990 34 1PZ -0.02366 -0.07932 -0.01047 -0.03815 -0.04052 35 14 H 1S 0.02515 0.12582 0.00897 -0.14065 -0.12428 36 15 H 1S 0.04719 0.11257 0.02052 -0.14374 -0.13445 37 16 C 1S 0.08110 0.32369 -0.02501 -0.30796 -0.28332 38 1PX 0.01142 -0.03523 -0.00481 -0.00652 -0.03097 39 1PY -0.01308 -0.04998 -0.01502 0.05622 0.05034 40 1PZ -0.02366 -0.07932 0.01048 -0.03810 -0.04075 41 17 H 1S 0.02516 0.12582 -0.00897 -0.14071 -0.12395 42 18 H 1S 0.04720 0.11257 -0.02050 -0.14382 -0.13412 43 19 O 1S 0.47128 -0.14688 0.62427 -0.04703 0.05217 44 1PX -0.05745 -0.03527 -0.05469 -0.16516 0.14878 45 1PY 0.21078 -0.05207 0.08858 -0.04783 0.05381 46 1PZ -0.03220 -0.00506 -0.03462 -0.15668 0.10296 47 20 O 1S 0.47133 -0.14694 -0.62422 -0.04705 0.05188 48 1PX -0.05743 -0.03527 0.05470 -0.16516 0.14860 49 1PY -0.21081 0.05206 0.08856 0.04774 -0.05366 50 1PZ -0.03215 -0.00507 0.03461 -0.15669 0.10289 51 21 C 1S 0.33187 -0.11907 0.00006 -0.34961 0.29618 52 1PX -0.15154 0.02324 0.00001 -0.02437 0.03454 53 1PY -0.00003 0.00000 -0.25059 -0.00001 -0.00011 54 1PZ -0.11793 0.04123 0.00002 -0.04428 0.00184 55 22 H 1S 0.10831 -0.02761 0.00001 -0.18249 0.12000 56 23 H 1S 0.10119 -0.04737 0.00002 -0.15743 0.14580 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.08292 0.26144 0.33699 0.09353 -0.04193 2 1PX 0.05054 -0.11499 0.02718 0.02450 -0.06283 3 1PY -0.05895 -0.21541 0.22900 0.06337 0.08149 4 1PZ -0.00117 -0.11219 -0.03622 0.00894 0.03022 5 2 C 1S -0.45388 -0.02351 -0.05762 -0.06515 0.36562 6 1PX 0.03362 0.04072 0.02488 0.17618 0.02624 7 1PY -0.01887 -0.00080 0.00320 0.00861 0.13715 8 1PZ -0.00224 -0.01770 -0.11100 0.23801 -0.01591 9 3 C 1S 0.45401 -0.02359 0.05752 0.06512 0.36561 10 1PX -0.03399 0.04074 -0.02489 -0.17618 0.02622 11 1PY -0.01880 0.00080 0.00324 0.00868 -0.13715 12 1PZ 0.00188 -0.01776 0.11101 -0.23801 -0.01594 13 4 C 1S 0.08212 0.26146 -0.33695 -0.09354 -0.04200 14 1PX -0.05063 -0.11502 -0.02726 -0.02450 -0.06286 15 1PY -0.05909 0.21534 0.22902 0.06337 -0.08144 16 1PZ 0.00121 -0.11226 0.03613 -0.00897 0.03022 17 5 H 1S -0.07202 0.10567 0.25182 0.05400 0.01556 18 6 H 1S 0.07170 0.10570 -0.25179 -0.05401 0.01552 19 7 C 1S -0.23717 -0.07762 0.00971 -0.29741 -0.19335 20 1PX -0.07878 0.02542 0.00870 -0.01660 0.17512 21 1PY -0.16956 0.01740 0.00558 -0.19924 0.22347 22 1PZ -0.06395 -0.01097 -0.02740 0.01126 0.15041 23 8 H 1S -0.10884 -0.03510 0.01376 -0.19244 -0.13855 24 9 C 1S 0.23824 -0.07764 -0.00972 0.29743 -0.19334 25 1PX 0.07873 0.02541 -0.00870 0.01659 0.17510 26 1PY -0.16931 -0.01738 0.00561 -0.19921 -0.22352 27 1PZ 0.06386 -0.01100 0.02737 -0.01131 0.15036 28 10 H 1S 0.10930 -0.03511 -0.01377 0.19245 -0.13854 29 11 H 1S 0.21779 -0.00844 0.01275 0.01914 0.25249 30 12 H 1S -0.21778 -0.00841 -0.01284 -0.01917 0.25249 31 13 C 1S 0.23414 -0.02647 0.17099 -0.31602 -0.15476 32 1PX -0.02806 0.02642 -0.01191 -0.02754 -0.03889 33 1PY -0.13941 -0.00030 -0.09393 0.17134 -0.15149 34 1PZ -0.07897 -0.00225 0.00726 -0.03224 -0.19136 35 14 H 1S 0.11083 -0.02201 0.10083 -0.17610 -0.10277 36 15 H 1S 0.10581 0.00695 0.09157 -0.19324 -0.08798 37 16 C 1S -0.23489 -0.02636 -0.17091 0.31604 -0.15476 38 1PX 0.02797 0.02643 0.01190 0.02755 -0.03889 39 1PY -0.13930 0.00036 -0.09398 0.17132 0.15154 40 1PZ 0.07883 -0.00225 -0.00723 0.03230 -0.19134 41 17 H 1S -0.11116 -0.02196 -0.10079 0.17612 -0.10277 42 18 H 1S -0.10615 0.00703 -0.09155 0.19325 -0.08799 43 19 O 1S -0.09088 -0.37414 0.10973 0.04682 0.03745 44 1PX -0.05483 0.09069 0.28286 0.11635 0.01528 45 1PY -0.02217 0.16767 0.06261 0.02360 -0.03603 46 1PZ -0.02377 0.07007 0.24510 0.06970 0.03439 47 20 O 1S 0.09103 -0.37410 -0.10983 -0.04679 0.03742 48 1PX 0.05540 0.09074 -0.28287 -0.11638 0.01515 49 1PY -0.02236 -0.16764 0.06245 0.02357 0.03608 50 1PZ 0.02419 0.07015 -0.24511 -0.06973 0.03430 51 21 C 1S 0.00058 0.43115 0.00004 -0.00004 0.04224 52 1PX 0.00006 0.09793 0.00004 -0.00001 0.02504 53 1PY 0.06684 0.00005 -0.27617 -0.10145 -0.00005 54 1PZ 0.00000 0.08088 0.00005 0.00002 0.01771 55 22 H 1S 0.00024 0.23109 0.00000 -0.00001 0.02117 56 23 H 1S 0.00028 0.23010 0.00003 -0.00003 0.03097 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 1 1 C 1S 0.07134 0.01608 -0.04089 -0.03968 0.02121 2 1PX -0.05322 -0.09258 0.14230 0.10805 -0.25434 3 1PY 0.25469 0.06641 -0.09476 -0.02869 -0.18080 4 1PZ -0.25138 0.13373 0.03158 0.05789 -0.20227 5 2 C 1S -0.02672 -0.01466 0.05586 -0.22116 -0.00902 6 1PX 0.01840 0.11314 -0.03101 -0.13857 -0.00525 7 1PY 0.12926 0.12150 0.29059 -0.17466 0.02472 8 1PZ -0.03992 -0.06276 0.01510 0.00381 -0.08070 9 3 C 1S -0.02669 -0.01463 0.05581 0.22115 -0.00965 10 1PX 0.01844 0.11314 -0.03106 0.13856 -0.00517 11 1PY -0.12932 -0.12150 -0.29056 -0.17466 -0.02434 12 1PZ -0.03996 -0.06276 0.01504 -0.00384 -0.08097 13 4 C 1S 0.07139 0.01605 -0.04088 0.03964 0.02208 14 1PX -0.05319 -0.09257 0.14221 -0.10812 -0.25513 15 1PY -0.25478 -0.06638 0.09477 -0.02865 0.18017 16 1PZ -0.25135 0.13377 0.03150 -0.05789 -0.20346 17 5 H 1S 0.26670 0.00216 -0.09421 -0.08638 0.07144 18 6 H 1S 0.26675 0.00211 -0.09414 0.08634 0.07284 19 7 C 1S 0.01429 0.02938 0.03584 0.23070 -0.01944 20 1PX -0.06886 -0.07037 -0.19175 -0.12891 0.05222 21 1PY 0.06258 0.03263 0.19572 0.13119 0.06928 22 1PZ -0.11717 -0.16552 -0.15868 -0.10406 -0.04288 23 8 H 1S 0.10093 0.11982 0.21941 0.25445 0.01360 24 9 C 1S 0.01424 0.02936 0.03589 -0.23070 -0.01913 25 1PX -0.06885 -0.07036 -0.19177 0.12890 0.05203 26 1PY -0.06252 -0.03257 -0.19570 0.13116 -0.06942 27 1PZ -0.11717 -0.16551 -0.15875 0.10409 -0.04330 28 10 H 1S 0.10089 0.11980 0.21946 -0.25445 0.01407 29 11 H 1S 0.07864 0.08650 0.20884 0.24496 0.01408 30 12 H 1S 0.07857 0.08649 0.20889 -0.24497 0.01461 31 13 C 1S 0.03703 -0.02637 0.01677 -0.16837 0.00876 32 1PX 0.01452 0.23283 -0.02052 -0.00300 0.01598 33 1PY -0.03133 -0.06320 -0.14515 0.06479 0.02048 34 1PZ 0.12960 0.02843 0.14810 -0.17458 0.08625 35 14 H 1S 0.07533 -0.08127 0.11865 -0.17287 0.03356 36 15 H 1S 0.05293 0.16717 0.04685 -0.12667 0.02247 37 16 C 1S 0.03708 -0.02636 0.01673 0.16837 0.00837 38 1PX 0.01452 0.23286 -0.02051 0.00302 0.01577 39 1PY 0.03132 0.06317 0.14510 0.06473 -0.02063 40 1PZ 0.12963 0.02847 0.14809 0.17459 0.08571 41 17 H 1S 0.07537 -0.08127 0.11861 0.17285 0.03317 42 18 H 1S 0.05295 0.16720 0.04681 0.12667 0.02201 43 19 O 1S 0.14364 -0.00061 -0.12564 -0.02635 0.15300 44 1PX 0.11172 -0.23605 0.02288 0.12734 0.31839 45 1PY -0.27358 -0.06621 0.21348 0.04274 -0.00369 46 1PZ -0.09807 0.21827 -0.10823 0.11800 0.29449 47 20 O 1S 0.14365 -0.00064 -0.12562 0.02636 0.15342 48 1PX 0.11160 -0.23605 0.02284 -0.12723 0.31718 49 1PY 0.27360 0.06622 -0.21349 0.04255 0.00447 50 1PZ -0.09820 0.21825 -0.10823 -0.11792 0.29376 51 21 C 1S 0.09888 0.01920 -0.03062 -0.00005 -0.14288 52 1PX 0.32117 -0.22131 -0.05169 -0.00009 -0.31581 53 1PY 0.00000 0.00006 -0.00009 -0.15659 -0.00082 54 1PZ 0.05343 0.41432 -0.23577 -0.00005 -0.15203 55 22 H 1S 0.07029 0.30832 -0.16745 -0.00007 -0.15721 56 23 H 1S 0.23984 -0.20492 -0.00458 -0.00008 -0.25913 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.19180 -0.03203 0.03620 -0.03513 0.06865 2 1PX -0.17408 -0.05610 -0.03755 -0.02212 -0.08298 3 1PY 0.11797 -0.01991 -0.06593 -0.00387 -0.37823 4 1PZ -0.25341 0.04603 -0.06036 0.03301 0.18568 5 2 C 1S -0.11597 0.02141 0.01445 -0.08573 0.00389 6 1PX 0.01802 0.20348 0.15328 0.15800 -0.00636 7 1PY -0.06120 -0.01624 0.04524 0.38784 -0.01193 8 1PZ -0.04924 0.02955 0.35745 -0.06304 -0.01672 9 3 C 1S 0.11596 0.02142 0.01446 0.08575 0.00374 10 1PX -0.01817 0.20348 0.15326 -0.15801 -0.00592 11 1PY -0.06141 0.01624 -0.04531 0.38781 0.01127 12 1PZ 0.04884 0.02957 0.35743 0.06305 -0.01692 13 4 C 1S -0.19171 -0.03208 0.03617 0.03527 0.06865 14 1PX 0.17289 -0.05608 -0.03754 0.02202 -0.08315 15 1PY 0.11894 0.01994 0.06592 -0.00302 0.37827 16 1PZ 0.25246 0.04614 -0.06032 -0.03270 0.18580 17 5 H 1S 0.31473 -0.03733 0.01937 -0.02194 -0.23001 18 6 H 1S -0.31441 -0.03745 0.01932 0.02144 -0.23010 19 7 C 1S 0.05165 0.00179 -0.00946 -0.01730 -0.01885 20 1PX -0.03356 0.00211 -0.24122 -0.18618 -0.03777 21 1PY 0.02494 -0.11419 -0.27986 0.02412 0.16972 22 1PZ -0.07537 -0.12493 -0.07045 -0.24706 -0.07086 23 8 H 1S 0.08445 0.01877 0.02543 0.19953 0.10389 24 9 C 1S -0.05176 0.00180 -0.00947 0.01728 -0.01888 25 1PX 0.03381 0.00211 -0.24120 0.18617 -0.03809 26 1PY 0.02443 0.11421 0.27989 0.02382 -0.16974 27 1PZ 0.07518 -0.12490 -0.07037 0.24701 -0.07142 28 10 H 1S -0.08434 0.01877 0.02541 -0.19942 0.10428 29 11 H 1S 0.09279 0.02011 0.03739 -0.26621 -0.01264 30 12 H 1S -0.09268 0.02012 0.03739 0.26622 -0.01310 31 13 C 1S -0.07156 0.02978 -0.00610 0.03421 0.00920 32 1PX -0.03929 0.37886 -0.19596 -0.19728 -0.07094 33 1PY 0.02616 0.00863 -0.26772 0.01279 0.07348 34 1PZ -0.10023 -0.20949 -0.22518 -0.13316 -0.00878 35 14 H 1S -0.07016 -0.26065 0.04171 0.04031 0.01833 36 15 H 1S -0.08449 0.18893 -0.10313 -0.14749 -0.06218 37 16 C 1S 0.07159 0.02981 -0.00610 -0.03422 0.00927 38 1PX 0.03924 0.37884 -0.19596 0.19722 -0.07154 39 1PY 0.02610 -0.00861 0.26779 0.01271 -0.07348 40 1PZ 0.10076 -0.20946 -0.22511 0.13324 -0.00898 41 17 H 1S 0.07044 -0.26061 0.04172 -0.04025 0.01856 42 18 H 1S 0.08455 0.18893 -0.10314 0.14745 -0.06260 43 19 O 1S 0.08305 0.00313 0.04433 -0.01760 0.12832 44 1PX -0.27789 0.12067 0.04543 0.06781 -0.01435 45 1PY -0.12355 0.01066 -0.06045 0.07575 -0.29006 46 1PZ -0.15958 -0.06731 0.07995 -0.10099 0.06333 47 20 O 1S -0.08233 0.00313 0.04433 0.01789 0.12842 48 1PX 0.27941 0.12078 0.04545 -0.06781 -0.01410 49 1PY -0.12344 -0.01068 0.06051 0.07642 0.29025 50 1PZ 0.16090 -0.06730 0.07994 0.10103 0.06283 51 21 C 1S -0.00033 -0.04234 -0.00935 -0.00008 -0.06155 52 1PX -0.00075 0.16971 -0.03565 0.00038 0.35314 53 1PY 0.33310 0.00001 0.00001 -0.03266 -0.00002 54 1PZ -0.00042 -0.31596 0.06650 0.00013 0.10030 55 22 H 1S -0.00036 -0.24243 0.03333 0.00002 -0.00028 56 23 H 1S -0.00059 0.16540 -0.04648 0.00021 0.20861 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 1 1 C 1S -0.01088 -0.07853 -0.00365 -0.01108 -0.01930 2 1PX -0.00336 -0.06737 -0.17484 0.23577 0.05468 3 1PY 0.12829 0.02964 0.03147 -0.18109 -0.01855 4 1PZ -0.04969 -0.19027 0.06370 -0.23237 -0.04644 5 2 C 1S 0.01071 -0.00474 0.01376 0.01676 0.03819 6 1PX 0.03086 -0.05485 0.08397 -0.21088 0.15280 7 1PY -0.07749 0.05154 -0.21802 -0.03134 -0.11166 8 1PZ 0.09079 0.01558 -0.06886 0.11261 0.19953 9 3 C 1S 0.01073 0.00474 -0.01377 0.01672 -0.03818 10 1PX 0.03074 0.05485 -0.08388 -0.21095 -0.15263 11 1PY 0.07754 0.05156 -0.21806 0.03110 -0.11170 12 1PZ 0.09087 -0.01553 0.06874 0.11268 -0.19965 13 4 C 1S -0.01090 0.07847 0.00368 -0.01109 0.01929 14 1PX -0.00330 0.06744 0.17470 0.23579 -0.05473 15 1PY -0.12830 0.02931 0.03160 0.18109 -0.01856 16 1PZ -0.04979 0.19014 -0.06350 -0.23240 0.04652 17 5 H 1S 0.08654 0.08732 0.01572 -0.03594 -0.01338 18 6 H 1S 0.08658 -0.08712 -0.01580 -0.03590 0.01335 19 7 C 1S -0.04983 -0.01919 0.03626 0.03287 0.03487 20 1PX -0.14916 -0.00556 0.09591 -0.12821 -0.11418 21 1PY 0.27623 -0.00581 -0.00192 0.13896 0.00579 22 1PZ -0.14278 0.02200 0.01912 0.20985 -0.11053 23 8 H 1S 0.21421 -0.02193 -0.03016 0.02046 0.14124 24 9 C 1S -0.04982 0.01918 -0.03627 0.03282 -0.03489 25 1PX -0.14914 0.00552 -0.09582 -0.12832 0.11428 26 1PY -0.27619 -0.00585 -0.00182 -0.13900 0.00592 27 1PZ -0.14274 -0.02201 -0.01923 0.20976 0.11037 28 10 H 1S 0.21414 0.02196 0.03013 0.02050 -0.14128 29 11 H 1S -0.05422 -0.03213 0.14366 -0.05207 0.06765 30 12 H 1S -0.05417 0.03211 -0.14361 -0.05223 -0.06754 31 13 C 1S 0.07684 -0.00364 -0.01636 0.00297 -0.02703 32 1PX -0.10272 0.10191 -0.21856 0.19422 -0.21485 33 1PY 0.35715 0.00661 -0.01106 -0.07756 0.01849 34 1PZ -0.27592 -0.05706 0.11467 -0.09557 0.33314 35 14 H 1S -0.14180 -0.08142 0.16237 -0.13127 0.28054 36 15 H 1S -0.17761 0.06028 -0.14738 0.13990 -0.08598 37 16 C 1S 0.07683 0.00367 0.01635 0.00298 0.02704 38 1PX -0.10257 -0.10194 0.21851 0.19449 0.21473 39 1PY -0.35708 0.00646 -0.01100 0.07754 0.01835 40 1PZ -0.27599 0.05695 -0.11457 -0.09571 -0.33311 41 17 H 1S -0.14190 0.08135 -0.16228 -0.13149 -0.28051 42 18 H 1S -0.17749 -0.06034 0.14736 0.14008 0.08586 43 19 O 1S -0.02838 -0.18114 -0.07017 0.03585 0.00047 44 1PX -0.00005 -0.24895 0.19502 0.15024 -0.21368 45 1PY 0.07246 0.52845 0.27087 -0.08528 -0.00795 46 1PZ 0.00803 0.11981 -0.37880 -0.16071 0.27540 47 20 O 1S -0.02846 0.18100 0.07020 0.03589 -0.00047 48 1PX -0.00024 0.24878 -0.19512 0.15029 0.21365 49 1PY -0.07264 0.52818 0.27102 0.08538 -0.00800 50 1PZ 0.00829 -0.12007 0.37881 -0.16083 -0.27540 51 21 C 1S 0.03252 0.00006 -0.00002 -0.04674 0.00000 52 1PX -0.11606 -0.00014 0.00010 -0.07400 0.00002 53 1PY 0.00005 -0.21956 -0.07737 0.00000 -0.00723 54 1PZ 0.00490 0.00002 -0.00006 0.24116 -0.00001 55 22 H 1S 0.01918 0.00002 -0.00006 0.20768 -0.00002 56 23 H 1S -0.07135 -0.00008 0.00008 -0.15807 0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.42411 -0.42275 -0.39272 -0.30820 -0.30190 1 1 C 1S 0.03269 -0.02027 0.04822 -0.00236 -0.06840 2 1PX -0.06060 0.09797 -0.06345 0.12936 0.33626 3 1PY 0.03074 -0.11256 0.04020 0.01511 -0.09812 4 1PZ 0.00819 -0.05165 0.00321 -0.16733 -0.30452 5 2 C 1S -0.00366 0.02603 -0.03117 -0.05274 0.01063 6 1PX 0.09052 0.07468 -0.17468 -0.41400 -0.05182 7 1PY -0.00899 0.27523 0.13434 0.14886 0.02121 8 1PZ 0.29409 -0.06734 0.05938 0.25745 0.04434 9 3 C 1S 0.00352 0.02606 -0.03118 0.05270 0.01087 10 1PX -0.09101 0.07427 -0.17472 0.41417 -0.05016 11 1PY -0.00755 -0.27527 -0.13435 0.14894 -0.02064 12 1PZ -0.29370 -0.06879 0.05940 -0.25755 0.04332 13 4 C 1S -0.03261 -0.02047 0.04821 0.00261 -0.06842 14 1PX 0.06020 0.09826 -0.06343 -0.13071 0.33576 15 1PY 0.03020 0.11274 -0.04021 0.01469 0.09819 16 1PZ -0.00804 -0.05170 0.00322 0.16851 -0.30387 17 5 H 1S 0.04403 -0.06260 0.06762 0.09647 0.01260 18 6 H 1S -0.04370 -0.06285 0.06762 -0.09654 0.01224 19 7 C 1S 0.00170 -0.00101 0.02781 0.00680 0.00555 20 1PX -0.20937 0.01013 -0.31974 -0.19398 0.24262 21 1PY -0.00538 -0.28807 -0.03898 0.04065 -0.02295 22 1PZ -0.14587 -0.02200 0.34863 0.26121 -0.19918 23 8 H 1S 0.18313 -0.11843 -0.04915 -0.04889 -0.01182 24 9 C 1S -0.00168 -0.00101 0.02780 -0.00681 0.00551 25 1PX 0.20922 0.01113 -0.31979 0.19298 0.24345 26 1PY -0.00691 0.28804 0.03890 0.04062 0.02316 27 1PZ 0.14613 -0.02126 0.34865 -0.26037 -0.20028 28 10 H 1S -0.18253 -0.11928 -0.04914 0.04892 -0.01162 29 11 H 1S 0.01636 0.26602 0.07856 -0.03214 0.01823 30 12 H 1S -0.01770 0.26592 0.07856 0.03206 0.01832 31 13 C 1S 0.00803 0.01467 -0.01374 0.02605 0.02737 32 1PX 0.32684 -0.01893 0.07668 -0.12533 -0.00618 33 1PY 0.00935 0.38219 0.14732 0.01175 0.00332 34 1PZ 0.20206 0.03958 0.03462 0.04600 -0.06224 35 14 H 1S -0.05938 -0.06515 -0.07330 0.13461 -0.02426 36 15 H 1S 0.27579 -0.10592 0.02088 -0.09892 0.00315 37 16 C 1S -0.00809 0.01461 -0.01372 -0.02616 0.02727 38 1PX -0.32661 -0.02072 0.07678 0.12537 -0.00568 39 1PY 0.01135 -0.38216 -0.14733 0.01175 -0.00326 40 1PZ -0.20227 0.03860 0.03460 -0.04575 -0.06238 41 17 H 1S 0.05964 -0.06473 -0.07334 -0.13453 -0.02477 42 18 H 1S -0.27518 -0.10735 0.02095 0.09891 0.00354 43 19 O 1S -0.00477 0.01626 -0.00316 0.00603 0.00173 44 1PX 0.13216 0.10086 -0.18316 0.10362 -0.23866 45 1PY 0.03956 -0.03574 -0.00338 -0.00157 -0.01287 46 1PZ -0.22840 -0.12437 0.28270 -0.12234 0.30115 47 20 O 1S 0.00468 0.01628 -0.00316 -0.00603 0.00171 48 1PX -0.13268 0.10011 -0.18308 -0.10270 -0.23905 49 1PY 0.03942 0.03592 0.00342 -0.00164 0.01291 50 1PZ 0.22901 -0.12313 0.28263 0.12110 0.30163 51 21 C 1S 0.00005 -0.01464 0.00324 0.00004 -0.02336 52 1PX 0.00009 -0.04341 0.09904 -0.00019 0.09255 53 1PY 0.01703 0.00008 -0.00002 0.00799 0.00002 54 1PZ -0.00034 0.14757 -0.17298 0.00008 -0.04131 55 22 H 1S -0.00030 0.12833 -0.19054 0.00026 -0.12308 56 23 H 1S 0.00023 -0.09696 0.16396 -0.00027 0.13191 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 1 1 C 1S 0.14033 -0.03574 0.06165 0.14432 0.06315 2 1PX -0.31054 0.19961 0.31328 0.23765 -0.26474 3 1PY 0.11510 -0.02762 0.14003 0.08401 0.03815 4 1PZ 0.38455 -0.12621 0.09156 0.18425 0.18827 5 2 C 1S -0.01188 0.08544 -0.00783 -0.00911 -0.06423 6 1PX -0.01018 0.46489 -0.03575 -0.02495 -0.33832 7 1PY 0.00711 -0.16422 0.01005 0.00572 0.12356 8 1PZ 0.02330 -0.29569 0.01348 0.01307 0.18227 9 3 C 1S 0.01149 0.08551 0.00781 -0.00914 0.06427 10 1PX 0.00806 0.46491 0.03561 -0.02513 0.33843 11 1PY 0.00635 0.16425 0.01001 -0.00579 0.12361 12 1PZ -0.02195 -0.29571 -0.01339 0.01316 -0.18231 13 4 C 1S -0.14019 -0.03640 -0.06171 0.14435 -0.06310 14 1PX 0.30957 0.20086 -0.31349 0.23746 0.26501 15 1PY 0.11495 0.02824 0.13999 -0.08395 0.03812 16 1PZ -0.38391 -0.12794 -0.09169 0.18440 -0.18816 17 5 H 1S -0.09967 -0.03833 -0.08552 -0.01405 -0.01666 18 6 H 1S 0.09988 -0.03788 0.08549 -0.01405 0.01666 19 7 C 1S 0.00949 -0.00180 0.00059 0.00892 -0.03851 20 1PX -0.29691 -0.20854 0.10864 0.02398 0.31760 21 1PY 0.01232 0.04194 0.00401 0.00090 -0.00239 22 1PZ 0.26476 0.19519 -0.08888 -0.01212 -0.31254 23 8 H 1S -0.00566 0.03712 -0.00099 -0.00224 -0.00832 24 9 C 1S -0.00950 -0.00186 -0.00059 0.00890 0.03850 25 1PX 0.29783 -0.20712 -0.10859 0.02418 -0.31763 26 1PY 0.01257 -0.04192 0.00401 -0.00090 -0.00246 27 1PZ -0.26564 0.19389 0.08882 -0.01231 0.31256 28 10 H 1S 0.00550 0.03715 0.00098 -0.00224 0.00833 29 11 H 1S 0.01005 -0.01209 0.00010 0.00022 0.02691 30 12 H 1S -0.00997 -0.01214 -0.00011 0.00023 -0.02690 31 13 C 1S 0.02881 -0.02135 0.00257 -0.00748 0.00622 32 1PX -0.01691 -0.01445 0.01597 -0.00830 0.00963 33 1PY -0.02894 -0.02187 0.00742 0.00515 0.08131 34 1PZ -0.06279 0.03205 0.01849 -0.00202 0.03777 35 14 H 1S -0.01112 0.08941 0.00335 0.00191 0.06962 36 15 H 1S -0.00483 -0.03919 -0.00509 0.00523 -0.02794 37 16 C 1S -0.02871 -0.02149 -0.00256 -0.00747 -0.00623 38 1PX 0.01698 -0.01437 -0.01596 -0.00828 -0.00962 39 1PY -0.02905 0.02172 0.00742 -0.00519 0.08132 40 1PZ 0.06262 0.03235 -0.01850 -0.00200 -0.03775 41 17 H 1S 0.01071 0.08948 -0.00338 0.00194 -0.06960 42 18 H 1S 0.00501 -0.03918 0.00510 0.00522 0.02794 43 19 O 1S 0.05050 -0.01094 0.19327 -0.16561 -0.01849 44 1PX -0.11899 -0.00017 0.03110 0.12059 -0.04341 45 1PY 0.08177 -0.01328 0.30108 -0.40798 -0.02602 46 1PZ 0.10302 0.07376 0.01362 0.07674 0.05655 47 20 O 1S -0.05045 -0.01124 -0.19322 -0.16565 0.01838 48 1PX 0.11900 0.00038 -0.03129 0.12044 0.04352 49 1PY 0.08170 0.01378 0.30105 0.40811 -0.02579 50 1PZ -0.10343 0.07333 -0.01380 0.07662 -0.05645 51 21 C 1S 0.00002 -0.01097 -0.00001 0.32597 0.00008 52 1PX -0.00003 0.00953 -0.00006 -0.35088 -0.00008 53 1PY 0.16361 0.00048 0.65040 0.00002 -0.04093 54 1PZ -0.00008 0.01920 -0.00015 -0.29241 -0.00006 55 22 H 1S 0.00007 -0.02481 0.00004 -0.08405 -0.00004 56 23 H 1S -0.00002 0.00629 0.00001 -0.09263 -0.00003 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 1 1 C 1S 0.13384 -0.00735 0.00390 0.41094 -0.29484 2 1PX 0.25386 0.00718 0.00308 0.27596 0.17501 3 1PY 0.11322 0.00824 0.00494 -0.13031 0.48634 4 1PZ 0.25967 -0.00858 -0.01796 0.14439 0.20252 5 2 C 1S -0.00417 -0.07531 0.17607 0.00236 -0.00743 6 1PX -0.02840 0.05760 0.15629 -0.00847 0.00460 7 1PY 0.00638 0.13085 -0.13348 0.00880 0.00538 8 1PZ 0.01757 -0.15149 0.39511 0.02091 -0.00646 9 3 C 1S -0.00418 0.07548 0.17600 -0.00234 0.00749 10 1PX -0.02841 -0.05745 0.15634 0.00846 -0.00463 11 1PY -0.00638 0.13096 0.13325 0.00882 0.00538 12 1PZ 0.01758 0.15190 0.39500 -0.02088 0.00651 13 4 C 1S 0.13380 0.00735 0.00389 -0.41093 0.29482 14 1PX 0.25372 -0.00720 0.00313 -0.27596 -0.17507 15 1PY -0.11309 0.00825 -0.00499 -0.13042 0.48628 16 1PZ 0.25970 0.00856 -0.01795 -0.14437 -0.20262 17 5 H 1S 0.13066 -0.00642 -0.01165 -0.10768 0.13447 18 6 H 1S 0.13067 0.00642 -0.01165 0.10766 -0.13441 19 7 C 1S 0.00537 0.00984 -0.00042 -0.00023 -0.00457 20 1PX 0.01869 -0.02547 0.10639 0.02160 0.01261 21 1PY -0.00260 0.12894 0.01427 0.01567 0.02384 22 1PZ -0.01335 0.06666 0.06646 -0.00847 -0.00406 23 8 H 1S -0.00347 -0.06581 0.14797 0.00090 -0.00664 24 9 C 1S 0.00538 -0.00984 -0.00042 0.00022 0.00456 25 1PX 0.01872 0.02557 0.10636 -0.02160 -0.01262 26 1PY 0.00259 0.12894 -0.01442 0.01568 0.02386 27 1PZ -0.01336 -0.06657 0.06651 0.00846 0.00403 28 10 H 1S -0.00348 0.06595 0.14790 -0.00089 0.00662 29 11 H 1S -0.00470 0.14435 0.00270 0.00078 0.01743 30 12 H 1S -0.00470 -0.14434 0.00285 -0.00078 -0.01746 31 13 C 1S 0.00011 0.14768 -0.13347 0.01457 -0.01617 32 1PX 0.00533 0.02839 0.10864 -0.00318 0.00088 33 1PY 0.00057 0.60265 0.09741 0.00715 -0.01900 34 1PZ 0.00448 0.10840 0.40898 -0.01343 0.01150 35 14 H 1S -0.00262 0.03858 -0.11101 0.00020 -0.00327 36 15 H 1S -0.00277 0.06786 -0.10965 -0.00048 0.00335 37 16 C 1S 0.00012 -0.14780 -0.13332 -0.01457 0.01617 38 1PX 0.00533 -0.02821 0.10866 0.00319 -0.00087 39 1PY -0.00056 0.60258 -0.09809 0.00714 -0.01900 40 1PZ 0.00448 -0.10787 0.40906 0.01346 -0.01145 41 17 H 1S -0.00262 -0.03868 -0.11099 -0.00021 0.00324 42 18 H 1S -0.00277 -0.06799 -0.10957 0.00047 -0.00336 43 19 O 1S -0.02538 0.00023 0.00244 0.02541 0.02591 44 1PX 0.32079 0.00210 -0.00717 -0.28739 -0.16777 45 1PY 0.14900 -0.00094 -0.00007 0.02091 -0.09292 46 1PZ 0.23274 -0.00212 0.00147 -0.23110 -0.11922 47 20 O 1S -0.02545 -0.00023 0.00245 -0.02543 -0.02593 48 1PX 0.32083 -0.00212 -0.00720 0.28739 0.16780 49 1PY -0.14874 -0.00095 0.00008 0.02108 -0.09281 50 1PZ 0.23280 0.00211 0.00143 0.23107 0.11923 51 21 C 1S -0.25699 0.00003 0.03049 0.00002 0.00005 52 1PX 0.34772 0.00000 0.00258 -0.00002 0.00000 53 1PY 0.00016 0.00207 0.00003 -0.36506 -0.25741 54 1PZ 0.27895 0.00003 0.02428 0.00008 0.00008 55 22 H 1S -0.06628 -0.00004 -0.03554 -0.00003 -0.00007 56 23 H 1S -0.08993 -0.00002 -0.01694 0.00004 -0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 1 1 C 1S 0.00508 -0.02528 0.00153 0.00369 0.02889 2 1PX 0.04783 0.01223 -0.01990 0.00607 0.00729 3 1PY 0.01034 0.02854 -0.01494 0.00470 0.02628 4 1PZ 0.04070 -0.01970 -0.01707 0.02325 -0.03454 5 2 C 1S 0.03130 0.17596 -0.02103 -0.01077 0.30877 6 1PX 0.00442 0.11509 0.19571 -0.00413 -0.18064 7 1PY -0.03635 -0.13560 0.15529 0.01691 -0.21210 8 1PZ 0.01730 0.32017 0.19970 0.00331 -0.11326 9 3 C 1S 0.03143 -0.17598 0.02104 -0.01077 0.30871 10 1PX 0.00455 -0.11505 -0.19570 -0.00406 -0.18061 11 1PY 0.03644 -0.13552 0.15540 -0.01697 0.21209 12 1PZ 0.01763 -0.32017 -0.19968 0.00336 -0.11321 13 4 C 1S 0.00511 0.02529 -0.00155 0.00371 0.02888 14 1PX 0.04782 -0.01220 0.01992 0.00609 0.00733 15 1PY -0.01029 0.02853 -0.01491 -0.00471 -0.02632 16 1PZ 0.04066 0.01974 0.01712 0.02327 -0.03449 17 5 H 1S 0.03387 0.00189 -0.00463 0.01231 -0.05925 18 6 H 1S 0.03384 -0.00186 0.00469 0.01230 -0.05923 19 7 C 1S -0.02214 0.08067 -0.09324 0.01060 -0.16811 20 1PX -0.00872 0.09446 0.14019 0.00813 -0.26116 21 1PY -0.01273 -0.13666 0.53664 0.00540 -0.11083 22 1PZ -0.01066 0.03756 0.07874 0.00407 -0.25806 23 8 H 1S 0.01495 0.10617 -0.07529 -0.00471 -0.13721 24 9 C 1S -0.02207 -0.08066 0.09321 0.01056 -0.16806 25 1PX -0.00860 -0.09443 -0.14020 0.00818 -0.26112 26 1PY 0.01276 -0.13665 0.53667 -0.00558 0.11087 27 1PZ -0.01061 -0.03756 -0.07863 0.00409 -0.25802 28 10 H 1S 0.01502 -0.10614 0.07529 -0.00474 -0.13725 29 11 H 1S 0.01038 0.00201 0.16734 -0.00733 -0.02037 30 12 H 1S 0.01039 -0.00199 -0.16731 -0.00727 -0.02038 31 13 C 1S -0.05760 0.27265 -0.03016 0.01627 -0.05816 32 1PX -0.09063 -0.09640 -0.06508 0.05165 -0.13996 33 1PY 0.03133 0.15986 -0.14990 -0.00949 0.02726 34 1PZ 0.03438 -0.41107 -0.08430 -0.01297 0.14295 35 14 H 1S -0.04359 0.07207 -0.01844 0.03379 -0.15623 36 15 H 1S 0.10002 0.05184 0.06769 -0.05461 0.17874 37 16 C 1S -0.05746 -0.27268 0.03014 0.01629 -0.05820 38 1PX -0.09083 0.09632 0.06507 0.05167 -0.13999 39 1PY -0.03140 0.15975 -0.14993 0.00953 -0.02726 40 1PZ 0.03400 0.41112 0.08429 -0.01298 0.14300 41 17 H 1S -0.04354 -0.07214 0.01844 0.03379 -0.15626 42 18 H 1S 0.10018 -0.05174 -0.06768 -0.05463 0.17876 43 19 O 1S -0.03143 -0.00025 -0.00372 -0.00745 0.00261 44 1PX 0.04984 0.00675 0.01450 0.06634 0.00183 45 1PY -0.00662 -0.00506 0.00133 -0.00129 0.00426 46 1PZ 0.05715 -0.00273 0.00994 -0.04638 -0.00233 47 20 O 1S -0.03142 0.00022 0.00371 -0.00746 0.00261 48 1PX 0.04987 -0.00670 -0.01447 0.06629 0.00180 49 1PY 0.00664 -0.00505 0.00133 0.00131 -0.00425 50 1PZ 0.05715 0.00277 -0.00995 -0.04641 -0.00234 51 21 C 1S -0.48799 -0.00020 -0.00007 -0.11384 0.05443 52 1PX -0.20058 -0.00008 -0.00010 -0.48016 -0.00363 53 1PY -0.00012 0.00185 0.01686 0.00009 0.00004 54 1PZ -0.33593 -0.00014 0.00004 0.44835 0.08375 55 22 H 1S 0.60040 0.00025 0.00000 -0.37952 -0.12497 56 23 H 1S 0.40678 0.00016 0.00014 0.61692 -0.00825 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.03056 -0.29937 -0.11922 0.02607 0.05786 2 1PX 0.01383 0.04558 0.09098 -0.03658 -0.01148 3 1PY -0.02694 -0.27529 -0.34101 0.06159 0.06120 4 1PZ 0.01909 0.18576 0.31137 -0.03637 -0.03982 5 2 C 1S 0.17505 -0.02295 -0.06703 -0.33504 -0.16763 6 1PX -0.11656 -0.00416 0.02396 0.12706 -0.11203 7 1PY -0.05908 -0.10408 -0.02186 -0.00546 -0.31625 8 1PZ -0.00172 -0.01721 0.02747 0.12874 -0.00104 9 3 C 1S 0.17502 -0.02309 0.06708 0.33516 -0.16741 10 1PX -0.11656 -0.00409 -0.02395 -0.12700 -0.11209 11 1PY 0.05905 0.10413 -0.02183 -0.00557 0.31631 12 1PZ -0.00174 -0.01712 -0.02750 -0.12874 -0.00106 13 4 C 1S -0.03056 -0.29954 0.11882 -0.02614 0.05791 14 1PX 0.01383 0.04558 -0.09081 0.03659 -0.01149 15 1PY 0.02693 0.27569 -0.34073 0.06167 -0.06124 16 1PZ 0.01910 0.18614 -0.31108 0.03642 -0.03989 17 5 H 1S 0.05934 0.50077 0.49284 -0.08520 -0.10777 18 6 H 1S 0.05935 0.50138 -0.49220 0.08534 -0.10789 19 7 C 1S -0.04254 -0.04749 0.05177 0.41145 -0.17372 20 1PX -0.12529 -0.01530 0.02697 0.12979 0.04914 21 1PY -0.03202 -0.02180 0.00566 -0.04708 -0.09455 22 1PZ -0.14398 0.00545 0.02691 0.08496 0.05065 23 8 H 1S -0.11814 0.03730 -0.01897 -0.18679 0.22844 24 9 C 1S -0.04254 -0.04739 -0.05179 -0.41132 -0.17401 25 1PX -0.12528 -0.01524 -0.02701 -0.12987 0.04901 26 1PY 0.03202 0.02171 0.00568 -0.04714 0.09441 27 1PZ -0.14397 0.00549 -0.02692 -0.08507 0.05056 28 10 H 1S -0.11816 0.03724 0.01895 0.18656 0.22848 29 11 H 1S -0.06439 0.10242 -0.05970 -0.25959 0.41758 30 12 H 1S -0.06439 0.10230 0.05968 0.25938 0.41771 31 13 C 1S -0.06150 -0.02222 -0.00189 -0.08798 -0.12990 32 1PX 0.38352 -0.04423 -0.01785 -0.08852 0.04488 33 1PY 0.03417 0.00033 0.01899 0.01884 0.04127 34 1PZ -0.05100 0.01765 0.00394 0.06453 -0.09302 35 14 H 1S 0.35507 -0.02562 -0.00718 -0.03104 0.17563 36 15 H 1S -0.30651 0.05255 0.02906 0.14680 0.08196 37 16 C 1S -0.06154 -0.02223 0.00190 0.08805 -0.12986 38 1PX 0.38357 -0.04427 0.01778 0.08845 0.04506 39 1PY -0.03419 -0.00037 0.01900 0.01887 -0.04124 40 1PZ -0.05098 0.01765 -0.00388 -0.06444 -0.09313 41 17 H 1S 0.35511 -0.02563 0.00710 0.03089 0.17578 42 18 H 1S -0.30653 0.05261 -0.02900 -0.14681 0.08178 43 19 O 1S -0.00321 -0.00214 0.02447 -0.00472 0.00109 44 1PX -0.01073 -0.05548 -0.00733 -0.00393 0.01491 45 1PY -0.01181 -0.04695 0.05370 -0.01103 0.01363 46 1PZ 0.01089 -0.06295 0.02681 -0.00334 0.00598 47 20 O 1S -0.00320 -0.00211 -0.02447 0.00471 0.00108 48 1PX -0.01074 -0.05553 0.00723 0.00393 0.01492 49 1PY 0.01181 0.04686 0.05376 -0.01101 -0.01362 50 1PZ 0.01087 -0.06293 -0.02692 0.00334 0.00599 51 21 C 1S -0.04667 0.07710 0.00005 -0.00002 0.00083 52 1PX 0.00437 -0.02588 -0.00002 0.00000 0.01174 53 1PY -0.00002 -0.00003 0.05830 -0.01136 0.00001 54 1PZ -0.09273 -0.00563 -0.00002 -0.00003 0.02578 55 22 H 1S 0.13192 -0.04745 -0.00002 0.00005 -0.03077 56 23 H 1S 0.00033 -0.02408 -0.00002 0.00001 -0.00365 51 52 53 54 55 V V V V V Eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.00291 -0.01427 -0.00691 -0.00474 0.00407 2 1PX 0.00100 0.00286 0.01419 -0.01213 0.00100 3 1PY -0.00076 -0.01270 -0.02186 0.00371 -0.01157 4 1PZ -0.00156 0.00163 0.00438 -0.00307 0.00904 5 2 C 1S -0.09369 0.18442 0.18516 -0.09375 -0.00775 6 1PX 0.07723 -0.02559 0.05282 0.08331 0.07861 7 1PY -0.05234 0.20398 0.20886 0.04545 0.32547 8 1PZ 0.00141 -0.03749 0.03997 0.08576 -0.03281 9 3 C 1S 0.09361 0.18472 -0.18496 0.09369 0.00786 10 1PX -0.07728 -0.02561 -0.05275 -0.08322 -0.07888 11 1PY -0.05223 -0.20420 0.20865 0.04551 0.32541 12 1PZ -0.00142 -0.03753 -0.03985 -0.08564 0.03242 13 4 C 1S 0.00293 -0.01429 0.00690 0.00475 -0.00404 14 1PX -0.00101 0.00289 -0.01419 0.01213 -0.00097 15 1PY -0.00078 0.01274 -0.02186 0.00370 -0.01159 16 1PZ 0.00156 0.00166 -0.00439 0.00306 -0.00902 17 5 H 1S -0.00178 0.01982 0.02896 -0.00350 0.00982 18 6 H 1S 0.00176 0.01989 -0.02896 0.00349 -0.00985 19 7 C 1S 0.04182 -0.20596 0.31078 0.03031 0.08627 20 1PX 0.00140 0.08902 -0.15958 0.15225 0.20062 21 1PY 0.09055 -0.17994 -0.10872 -0.02315 -0.25361 22 1PZ 0.01829 0.10959 -0.19181 0.14800 0.24514 23 8 H 1S -0.06351 0.33026 -0.35418 0.14219 0.27521 24 9 C 1S -0.04184 -0.20567 -0.31088 -0.03010 -0.08679 25 1PX -0.00138 0.08877 0.15966 -0.15230 -0.20058 26 1PY 0.09056 0.18004 -0.10868 -0.02327 -0.25313 27 1PZ -0.01827 0.10935 0.19186 -0.14810 -0.24505 28 10 H 1S 0.06354 0.32985 0.35439 -0.14248 -0.27460 29 11 H 1S -0.10283 -0.30109 0.29236 -0.01171 0.25915 30 12 H 1S 0.10298 -0.30072 -0.29270 0.01179 -0.25927 31 13 C 1S -0.07007 -0.17830 0.07961 0.34684 -0.20231 32 1PX 0.43294 -0.02845 0.05007 0.12563 0.04775 33 1PY 0.01646 0.11692 -0.09665 -0.06356 -0.05423 34 1PZ -0.14262 -0.10102 -0.01070 0.21317 -0.00584 35 14 H 1S 0.40623 0.17552 -0.04256 -0.27855 0.13832 36 15 H 1S -0.28222 0.19459 -0.11900 -0.37967 0.07784 37 16 C 1S 0.07002 -0.17832 -0.08003 -0.34694 0.20311 38 1PX -0.43287 -0.02846 -0.05014 -0.12566 -0.04759 39 1PY 0.01646 -0.11679 -0.09691 -0.06356 -0.05376 40 1PZ 0.14257 -0.10113 0.01051 -0.21320 0.00606 41 17 H 1S -0.40612 0.17555 0.04292 0.27861 -0.13892 42 18 H 1S 0.28220 0.19457 0.11941 0.37976 -0.07861 43 19 O 1S 0.00009 0.00125 0.00094 -0.00095 0.00029 44 1PX -0.00271 -0.00202 0.00144 -0.00702 0.00113 45 1PY -0.00380 -0.00067 0.00269 -0.00713 0.00349 46 1PZ 0.00369 -0.00979 0.00165 0.01179 -0.00202 47 20 O 1S -0.00009 0.00125 -0.00093 0.00096 -0.00030 48 1PX 0.00272 -0.00202 -0.00144 0.00702 -0.00113 49 1PY -0.00380 0.00067 0.00269 -0.00713 0.00350 50 1PZ -0.00369 -0.00978 -0.00166 -0.01180 0.00206 51 21 C 1S 0.00002 0.02497 0.00003 0.00003 -0.00004 52 1PX 0.00000 0.00724 0.00001 0.00001 -0.00002 53 1PY -0.00717 0.00001 0.00113 -0.01216 0.00394 54 1PZ 0.00003 0.02461 0.00004 0.00004 -0.00005 55 22 H 1S -0.00005 -0.05203 -0.00007 -0.00008 0.00011 56 23 H 1S -0.00001 -0.01282 -0.00002 -0.00001 0.00002 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.00726 2 1PX 0.00837 3 1PY 0.00432 4 1PZ 0.00739 5 2 C 1S 0.02708 6 1PX -0.12059 7 1PY 0.00227 8 1PZ -0.17835 9 3 C 1S 0.02703 10 1PX -0.12049 11 1PY -0.00287 12 1PZ -0.17852 13 4 C 1S 0.00729 14 1PX 0.00838 15 1PY -0.00430 16 1PZ 0.00743 17 5 H 1S -0.00404 18 6 H 1S -0.00402 19 7 C 1S -0.21734 20 1PX 0.02895 21 1PY -0.17116 22 1PZ 0.06958 23 8 H 1S 0.26455 24 9 C 1S -0.21739 25 1PX 0.02946 26 1PY 0.17169 27 1PZ 0.07026 28 10 H 1S 0.26540 29 11 H 1S -0.01494 30 12 H 1S -0.01445 31 13 C 1S 0.31663 32 1PX 0.06472 33 1PY -0.18801 34 1PZ 0.08953 35 14 H 1S -0.23695 36 15 H 1S -0.30385 37 16 C 1S 0.31589 38 1PX 0.06473 39 1PY 0.18802 40 1PZ 0.08944 41 17 H 1S -0.23644 42 18 H 1S -0.30336 43 19 O 1S -0.00268 44 1PX -0.00289 45 1PY -0.00667 46 1PZ 0.01519 47 20 O 1S -0.00268 48 1PX -0.00288 49 1PY 0.00666 50 1PZ 0.01517 51 21 C 1S -0.02698 52 1PX -0.01300 53 1PY -0.00002 54 1PZ -0.03743 55 22 H 1S 0.07149 56 23 H 1S 0.01445 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13192 2 1PX -0.11102 0.90471 3 1PY 0.02420 -0.08907 0.97691 4 1PZ -0.08046 -0.12011 -0.05751 0.97952 5 2 C 1S 0.02824 -0.10310 0.02270 0.09722 1.12206 6 1PX 0.12776 -0.30552 0.08388 0.28094 0.02739 7 1PY -0.05797 0.13207 -0.01963 -0.09983 0.05339 8 1PZ -0.07251 0.20622 -0.04759 -0.15721 -0.00846 9 3 C 1S -0.00494 0.01442 -0.00183 -0.01652 -0.03743 10 1PX -0.00386 -0.00522 0.01621 -0.01288 -0.03738 11 1PY -0.00752 -0.00723 0.01069 -0.00106 -0.03310 12 1PZ 0.00192 0.00491 -0.01219 0.00680 0.01588 13 4 C 1S 0.32750 -0.07615 -0.48900 0.05404 -0.00493 14 1PX -0.07621 0.43209 -0.03156 -0.26100 0.01442 15 1PY 0.48903 0.03169 -0.61495 -0.08230 0.00182 16 1PZ 0.05388 -0.26099 0.08249 0.38906 -0.01651 17 5 H 1S 0.61663 -0.19837 0.50303 -0.51564 -0.00254 18 6 H 1S -0.04414 0.00491 0.02909 -0.03924 0.01300 19 7 C 1S -0.00879 -0.00209 -0.00666 -0.00463 0.29511 20 1PX -0.01217 -0.01336 -0.02096 0.00554 0.37195 21 1PY -0.00135 -0.00047 0.00158 0.00054 0.21990 22 1PZ 0.00840 0.01362 0.01291 -0.02059 0.25788 23 8 H 1S 0.00694 -0.02073 0.00250 0.01829 -0.02060 24 9 C 1S -0.00698 0.01118 -0.00157 -0.01045 0.00142 25 1PX -0.05389 0.15568 -0.03156 -0.14883 -0.00026 26 1PY -0.00764 0.01677 -0.00529 -0.01994 -0.00290 27 1PZ 0.04425 -0.12992 0.02765 0.12507 -0.00484 28 10 H 1S 0.00332 -0.00636 -0.00044 0.00322 0.03788 29 11 H 1S 0.00775 0.01191 -0.01312 -0.00989 0.01632 30 12 H 1S -0.00364 0.00917 0.00414 0.00258 0.56745 31 13 C 1S -0.01114 0.02329 -0.00298 -0.02215 0.00229 32 1PX 0.00253 -0.00722 -0.00156 0.00734 0.00480 33 1PY -0.00280 0.00836 -0.00275 -0.00172 -0.00146 34 1PZ 0.01212 -0.03738 0.00717 0.03185 0.00191 35 14 H 1S 0.00512 -0.01081 0.00232 0.00882 0.01363 36 15 H 1S 0.00260 -0.00177 -0.00238 0.00347 0.02400 37 16 C 1S -0.00142 0.00777 0.00003 -0.00079 0.22988 38 1PX -0.00716 0.02715 -0.00535 -0.00661 -0.11860 39 1PY 0.00161 -0.00073 0.00444 -0.00132 0.15996 40 1PZ -0.00403 -0.01305 0.00080 0.00005 -0.44242 41 17 H 1S 0.01717 -0.04753 0.00801 0.03817 -0.00337 42 18 H 1S -0.00346 0.02837 -0.00223 -0.01369 -0.00544 43 19 O 1S 0.01730 -0.02825 -0.03360 -0.02518 0.00074 44 1PX 0.01368 -0.11773 -0.02165 0.06202 -0.00474 45 1PY -0.06931 -0.01211 0.03913 -0.02160 0.00137 46 1PZ -0.02908 0.06668 -0.05432 -0.11451 -0.00091 47 20 O 1S 0.08771 0.22710 0.09782 0.17646 -0.00261 48 1PX -0.32833 -0.32207 -0.23352 -0.45396 0.02809 49 1PY -0.16237 -0.27090 0.02724 -0.20093 -0.00071 50 1PZ -0.20582 -0.43373 -0.14033 -0.10497 -0.02868 51 21 C 1S 0.02066 0.02163 0.05151 0.03385 0.00191 52 1PX -0.00151 0.01414 -0.02558 0.00024 -0.00232 53 1PY 0.04165 -0.04743 -0.01975 -0.05640 0.00321 54 1PZ -0.00457 0.01912 -0.02518 -0.01090 -0.00205 55 22 H 1S 0.02508 0.03182 0.00864 0.02727 0.00266 56 23 H 1S 0.02861 0.04288 0.00942 0.02796 -0.00319 6 7 8 9 10 6 1PX 0.94923 7 1PY 0.01402 1.04517 8 1PZ 0.00950 -0.00913 0.96440 9 3 C 1S -0.03738 0.03311 0.01589 1.12205 10 1PX -0.21322 0.07489 0.12320 0.02737 0.94917 11 1PY -0.07489 0.03495 0.04532 -0.05338 -0.01403 12 1PZ 0.12316 -0.04530 -0.12709 -0.00846 0.00952 13 4 C 1S -0.00384 0.00751 0.00191 0.02826 0.12782 14 1PX -0.00519 0.00719 0.00488 -0.10315 -0.30561 15 1PY -0.01622 0.01069 0.01220 -0.02270 -0.08390 16 1PZ -0.01288 0.00107 0.00681 0.09723 0.28094 17 5 H 1S -0.00778 0.00832 -0.00335 0.01299 0.04384 18 6 H 1S 0.04386 -0.01865 -0.02667 -0.00255 -0.00777 19 7 C 1S -0.34403 -0.23385 -0.26484 0.00142 0.00388 20 1PX 0.13056 -0.33890 -0.51634 -0.00025 -0.00792 21 1PY -0.30433 -0.04031 -0.16705 0.00289 -0.02124 22 1PZ -0.62484 -0.10224 0.09004 -0.00484 0.03309 23 8 H 1S 0.00938 0.01513 0.01077 0.03788 -0.06153 24 9 C 1S 0.00388 0.00607 -0.00256 0.29511 -0.34400 25 1PX -0.00795 -0.01197 0.01449 0.37195 0.13060 26 1PY 0.02124 0.00813 0.00675 -0.21997 0.30446 27 1PZ 0.03312 -0.01240 -0.01370 0.25783 -0.62474 28 10 H 1S -0.06153 -0.02113 -0.02204 -0.02059 0.00937 29 11 H 1S 0.01375 -0.01227 -0.00621 0.56743 0.11245 30 12 H 1S 0.11254 0.79219 -0.06927 0.01632 0.01374 31 13 C 1S 0.00074 0.00639 0.00161 0.22988 0.12799 32 1PX 0.01766 -0.00324 -0.00898 -0.11860 0.06886 33 1PY 0.00632 0.01294 -0.02282 -0.15986 -0.05158 34 1PZ -0.01004 0.01534 0.01813 -0.44246 -0.23519 35 14 H 1S -0.02253 -0.00065 0.05127 -0.00337 -0.03831 36 15 H 1S 0.02092 -0.01947 0.02003 -0.00544 0.01534 37 16 C 1S 0.12800 -0.19613 0.35814 0.00229 0.00074 38 1PX 0.06886 0.06798 -0.19570 0.00480 0.01766 39 1PY 0.05163 -0.02011 0.26375 0.00146 -0.00632 40 1PZ -0.23520 0.31030 -0.51480 0.00191 -0.01005 41 17 H 1S -0.03831 0.01367 0.02067 0.01363 -0.02254 42 18 H 1S 0.01534 0.00245 -0.00422 0.02400 0.02092 43 19 O 1S 0.00379 -0.00148 -0.00226 -0.00260 -0.00406 44 1PX -0.01078 0.00625 0.00979 0.02809 0.06428 45 1PY 0.00904 -0.00509 -0.00619 0.00071 -0.00809 46 1PZ -0.01454 0.00884 0.00922 -0.02868 -0.07944 47 20 O 1S -0.00406 -0.00315 -0.00265 0.00075 0.00381 48 1PX 0.06427 -0.02178 -0.03693 -0.00475 -0.01079 49 1PY 0.00809 -0.00003 0.00445 -0.00137 -0.00907 50 1PZ -0.07944 0.03379 0.05581 -0.00091 -0.01456 51 21 C 1S 0.01021 -0.00350 -0.00523 0.00191 0.01021 52 1PX -0.01026 0.00321 0.00503 -0.00232 -0.01026 53 1PY 0.01312 -0.00146 -0.00333 -0.00321 -0.01313 54 1PZ -0.01095 0.00280 0.00577 -0.00204 -0.01095 55 22 H 1S 0.01061 -0.00516 -0.00843 0.00266 0.01061 56 23 H 1S -0.00998 0.00284 0.00586 -0.00319 -0.00998 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00914 0.96439 13 4 C 1S 0.05799 -0.07252 1.13192 14 1PX -0.13209 0.20621 -0.11102 0.90472 15 1PY -0.01963 0.04759 -0.02426 0.08904 0.97697 16 1PZ 0.09981 -0.15714 -0.08044 -0.12021 0.05748 17 5 H 1S 0.01864 -0.02665 -0.04414 0.00489 -0.02911 18 6 H 1S -0.00832 -0.00335 0.61663 -0.19815 -0.50317 19 7 C 1S -0.00607 -0.00256 -0.00697 0.01119 0.00157 20 1PX 0.01197 0.01448 -0.05388 0.15565 0.03156 21 1PY 0.00812 -0.00675 0.00763 -0.01674 -0.00528 22 1PZ 0.01240 -0.01369 0.04424 -0.12989 -0.02764 23 8 H 1S 0.02114 -0.02204 0.00332 -0.00636 0.00044 24 9 C 1S 0.23393 -0.26481 -0.00878 -0.00208 0.00666 25 1PX 0.33899 -0.51625 -0.01220 -0.01332 0.02099 26 1PY -0.04041 0.16706 0.00134 0.00048 0.00158 27 1PZ 0.10226 0.09006 0.00841 0.01359 -0.01292 28 10 H 1S -0.01513 0.01076 0.00695 -0.02074 -0.00250 29 11 H 1S -0.79220 -0.06941 -0.00364 0.00915 -0.00414 30 12 H 1S 0.01227 -0.00620 0.00775 0.01188 0.01312 31 13 C 1S 0.19603 0.35818 -0.00142 0.00777 -0.00003 32 1PX -0.06795 -0.19573 -0.00716 0.02715 0.00535 33 1PY -0.01998 -0.26363 -0.00161 0.00072 0.00444 34 1PZ -0.31017 -0.51495 -0.00403 -0.01305 -0.00081 35 14 H 1S -0.01367 0.02066 0.01718 -0.04754 -0.00802 36 15 H 1S -0.00245 -0.00422 -0.00346 0.02838 0.00222 37 16 C 1S -0.00639 0.00161 -0.01114 0.02328 0.00298 38 1PX 0.00324 -0.00898 0.00253 -0.00722 0.00157 39 1PY 0.01293 0.02282 0.00280 -0.00836 -0.00276 40 1PZ -0.01534 0.01813 0.01212 -0.03736 -0.00717 41 17 H 1S 0.00064 0.05127 0.00512 -0.01080 -0.00233 42 18 H 1S 0.01946 0.02003 0.00260 -0.00177 0.00238 43 19 O 1S 0.00315 -0.00266 0.08770 0.22710 -0.09772 44 1PX 0.02178 -0.03691 -0.32835 -0.32218 0.23331 45 1PY -0.00004 -0.00444 0.16221 0.27067 0.02744 46 1PZ -0.03378 0.05580 -0.20587 -0.43380 0.14021 47 20 O 1S 0.00149 -0.00227 0.01730 -0.02826 0.03360 48 1PX -0.00626 0.00980 0.01367 -0.11774 0.02164 49 1PY -0.00511 0.00620 0.06931 0.01212 0.03917 50 1PZ -0.00885 0.00923 -0.02911 0.06670 0.05430 51 21 C 1S 0.00351 -0.00523 0.02066 0.02163 -0.05150 52 1PX -0.00321 0.00503 -0.00150 0.01413 0.02558 53 1PY -0.00147 0.00334 -0.04165 0.04745 -0.01973 54 1PZ -0.00280 0.00577 -0.00455 0.01910 0.02519 55 22 H 1S 0.00516 -0.00843 0.02508 0.03181 -0.00862 56 23 H 1S -0.00284 0.00586 0.02861 0.04289 -0.00941 16 17 18 19 20 16 1PZ 0.97950 17 5 H 1S -0.03922 0.82325 18 6 H 1S -0.51558 0.01555 0.82325 19 7 C 1S -0.01045 0.00219 0.00089 1.10313 20 1PX -0.14878 -0.03703 0.01571 -0.04832 1.02334 21 1PY 0.01991 0.00786 -0.00222 0.03877 -0.02677 22 1PZ 0.12502 0.03169 -0.01509 -0.03295 -0.00958 23 8 H 1S 0.00322 0.00613 0.00374 0.57342 -0.42923 24 9 C 1S -0.00464 0.00088 0.00218 0.28542 -0.02250 25 1PX 0.00548 0.01570 -0.03706 -0.02248 0.37315 26 1PY -0.00053 0.00222 -0.00787 0.48681 -0.02440 27 1PZ -0.02056 -0.01508 0.03172 0.02331 -0.25368 28 10 H 1S 0.01829 0.00375 0.00612 -0.01553 0.00488 29 11 H 1S 0.00259 -0.00175 0.01056 0.04534 -0.00315 30 12 H 1S -0.00987 0.01055 -0.00175 -0.01938 -0.02774 31 13 C 1S -0.00079 0.00568 -0.00003 -0.02067 -0.00076 32 1PX -0.00659 -0.00183 -0.00164 0.00382 -0.01312 33 1PY 0.00132 0.00164 -0.00108 -0.01016 -0.04404 34 1PZ 0.00005 -0.00434 0.00179 0.01843 -0.02928 35 14 H 1S 0.03816 0.00381 -0.00155 0.00465 -0.00351 36 15 H 1S -0.01367 -0.00208 0.00657 0.00509 0.00065 37 16 C 1S -0.02214 -0.00003 0.00568 -0.00117 -0.00311 38 1PX 0.00733 -0.00163 -0.00183 0.01311 -0.01250 39 1PY 0.00172 0.00108 -0.00164 0.00123 -0.00313 40 1PZ 0.03184 0.00179 -0.00434 0.00670 0.05210 41 17 H 1S 0.00881 -0.00156 0.00381 0.00194 0.06642 42 18 H 1S 0.00347 0.00657 -0.00209 0.03663 0.00490 43 19 O 1S 0.17649 0.02250 -0.00951 -0.00017 0.00317 44 1PX -0.45407 -0.05539 0.00493 -0.00493 -0.05577 45 1PY 0.20080 0.04225 -0.04044 0.00121 0.00862 46 1PZ -0.10516 -0.01227 0.02735 0.00053 0.04974 47 20 O 1S -0.02518 -0.00951 0.02249 0.00434 0.00422 48 1PX 0.06200 0.00492 -0.05538 -0.00960 0.01414 49 1PY 0.02157 0.04045 -0.04226 -0.00458 -0.00214 50 1PZ -0.11455 0.02733 -0.01223 -0.00306 -0.01084 51 21 C 1S 0.03386 0.04573 0.04573 -0.00175 -0.00758 52 1PX 0.00023 -0.04742 -0.04740 0.00196 0.00839 53 1PY 0.05641 0.07367 -0.07368 -0.00347 0.00163 54 1PZ -0.01092 -0.03654 -0.03650 0.00051 0.00894 55 22 H 1S 0.02728 -0.00598 -0.00598 0.00034 -0.00521 56 23 H 1S 0.02797 0.00121 0.00121 0.00226 0.00786 21 22 23 24 25 21 1PY 1.00410 22 1PZ -0.01640 1.07073 23 8 H 1S 0.39982 -0.53911 0.85787 24 9 C 1S -0.48681 0.02320 -0.01553 1.10312 25 1PX 0.02443 -0.25366 0.00487 -0.04832 1.02341 26 1PY -0.64926 0.00717 -0.01930 -0.03876 0.02678 27 1PZ -0.00739 0.33123 -0.00404 -0.03297 -0.00962 28 10 H 1S 0.01929 -0.00404 -0.01407 0.57343 -0.42925 29 11 H 1S -0.06535 0.00570 -0.01271 -0.01937 -0.02774 30 12 H 1S -0.00939 -0.00572 -0.01365 0.04534 -0.00316 31 13 C 1S 0.00943 -0.01631 0.00816 -0.00117 -0.00311 32 1PX -0.00175 0.01039 0.00080 0.01311 -0.01249 33 1PY -0.00829 0.01894 0.00362 -0.00123 0.00312 34 1PZ -0.01935 0.03145 -0.00667 0.00670 0.05209 35 14 H 1S -0.00171 0.00866 0.00061 0.00194 0.06642 36 15 H 1S -0.00214 0.00025 0.00792 0.03663 0.00490 37 16 C 1S 0.00235 -0.01369 0.03884 -0.02067 -0.00076 38 1PX 0.01635 0.02973 -0.01765 0.00382 -0.01312 39 1PY 0.00458 -0.01468 0.02186 0.01016 0.04404 40 1PZ 0.00437 -0.00759 -0.06698 0.01843 -0.02927 41 17 H 1S -0.00547 -0.05365 -0.00055 0.00465 -0.00351 42 18 H 1S 0.02868 0.05463 -0.00875 0.00509 0.00065 43 19 O 1S -0.00117 -0.00367 0.00067 0.00434 0.00423 44 1PX 0.00661 0.04616 -0.00020 -0.00961 0.01410 45 1PY -0.00161 -0.00744 0.00045 0.00458 0.00216 46 1PZ -0.00468 -0.04290 -0.00185 -0.00306 -0.01084 47 20 O 1S 0.00182 0.00187 -0.00014 -0.00017 0.00317 48 1PX -0.00543 -0.02471 0.00452 -0.00493 -0.05579 49 1PY -0.00298 -0.00376 0.00037 -0.00121 -0.00862 50 1PZ -0.00115 0.00873 -0.00571 0.00052 0.04976 51 21 C 1S -0.00074 0.00389 0.00062 -0.00174 -0.00758 52 1PX 0.00044 -0.00496 -0.00045 0.00196 0.00839 53 1PY -0.00264 -0.00696 0.00124 0.00347 -0.00161 54 1PZ -0.00053 -0.00737 -0.00037 0.00051 0.00895 55 22 H 1S 0.00102 0.00494 0.00087 0.00034 -0.00521 56 23 H 1S 0.00005 -0.00398 -0.00077 0.00226 0.00786 26 27 28 29 30 26 1PY 1.00410 27 1PZ 0.01638 1.07079 28 10 H 1S -0.39967 -0.53919 0.85786 29 11 H 1S 0.00939 -0.00572 -0.01365 0.87018 30 12 H 1S 0.06534 0.00573 -0.01271 0.00758 0.87017 31 13 C 1S -0.00234 -0.01370 0.03884 -0.02141 0.03418 32 1PX -0.01635 0.02973 -0.01765 0.00547 -0.00205 33 1PY 0.00458 0.01468 -0.02184 0.00490 0.06295 34 1PZ -0.00437 -0.00757 -0.06698 0.02920 -0.00350 35 14 H 1S 0.00548 -0.05364 -0.00055 0.00526 -0.00390 36 15 H 1S -0.02869 0.05462 -0.00875 -0.00556 -0.00726 37 16 C 1S -0.00943 -0.01631 0.00816 0.03418 -0.02141 38 1PX 0.00174 0.01039 0.00080 -0.00206 0.00547 39 1PY -0.00829 -0.01894 -0.00361 -0.06295 -0.00490 40 1PZ 0.01934 0.03145 -0.00668 -0.00352 0.02920 41 17 H 1S 0.00170 0.00866 0.00061 -0.00391 0.00527 42 18 H 1S 0.00214 0.00025 0.00792 -0.00726 -0.00556 43 19 O 1S -0.00182 0.00186 -0.00014 -0.00007 0.00005 44 1PX 0.00544 -0.02468 0.00453 -0.00029 -0.00124 45 1PY -0.00299 0.00375 -0.00037 -0.00324 -0.00146 46 1PZ 0.00115 0.00872 -0.00571 0.00511 0.00651 47 20 O 1S 0.00117 -0.00367 0.00067 0.00005 -0.00007 48 1PX -0.00663 0.04618 -0.00020 -0.00125 -0.00029 49 1PY -0.00162 0.00744 -0.00045 0.00146 0.00325 50 1PZ 0.00469 -0.04292 -0.00185 0.00651 0.00512 51 21 C 1S 0.00074 0.00390 0.00062 -0.00056 -0.00056 52 1PX -0.00044 -0.00497 -0.00044 0.00068 0.00068 53 1PY -0.00264 0.00695 -0.00124 -0.00130 0.00131 54 1PZ 0.00053 -0.00738 -0.00037 0.00142 0.00141 55 22 H 1S -0.00102 0.00494 0.00087 -0.00090 -0.00090 56 23 H 1S -0.00005 -0.00399 -0.00077 0.00040 0.00040 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.01597 1.14046 33 1PY -0.02326 -0.01135 0.99973 34 1PZ 0.04286 -0.02555 -0.02742 1.03230 35 14 H 1S 0.50597 -0.56706 -0.25925 0.56180 0.86220 36 15 H 1S 0.50772 0.76616 -0.27684 0.21019 0.01942 37 16 C 1S 0.20129 -0.00464 0.43896 -0.02452 -0.00504 38 1PX -0.00468 0.06480 -0.00149 0.00805 0.01063 39 1PY -0.43895 0.00140 -0.74527 0.01310 0.00339 40 1PZ -0.02461 0.00805 -0.01328 0.08796 0.00072 41 17 H 1S -0.00504 0.01063 -0.00339 0.00072 -0.03116 42 18 H 1S -0.00657 -0.00729 -0.00897 0.00710 0.04154 43 19 O 1S -0.00725 -0.00939 0.00300 0.00084 0.00355 44 1PX 0.01555 0.00534 -0.00613 -0.00131 -0.00166 45 1PY -0.00574 -0.00645 0.00330 0.00430 0.00594 46 1PZ -0.01091 -0.00605 0.00669 -0.01158 -0.00796 47 20 O 1S 0.00040 -0.00049 -0.00040 -0.00050 -0.00017 48 1PX -0.00596 0.00485 -0.00035 0.01136 -0.00052 49 1PY 0.00023 0.00174 0.00130 0.00188 -0.00181 50 1PZ 0.00980 0.00230 0.00197 -0.01322 -0.00596 51 21 C 1S -0.00963 -0.01288 0.00304 -0.00322 0.00357 52 1PX 0.00115 -0.00222 -0.00104 0.00238 -0.00137 53 1PY -0.00346 -0.00504 0.00144 0.00377 0.00175 54 1PZ -0.01314 -0.02181 0.00821 -0.00690 0.00128 55 22 H 1S -0.00254 0.00466 0.00134 0.00185 0.00225 56 23 H 1S 0.00445 0.00639 0.00004 -0.00054 -0.00267 36 37 38 39 40 36 15 H 1S 0.85745 37 16 C 1S -0.00657 1.08577 38 1PX -0.00728 0.01597 1.14044 39 1PY 0.00897 0.02325 0.01134 0.99972 40 1PZ 0.00710 0.04286 -0.02556 0.02742 1.03231 41 17 H 1S 0.04154 0.50596 -0.56703 0.25919 0.56186 42 18 H 1S -0.02546 0.50772 0.76619 0.27672 0.21025 43 19 O 1S 0.00301 0.00040 -0.00048 0.00040 -0.00050 44 1PX -0.01909 -0.00596 0.00484 0.00035 0.01136 45 1PY -0.00846 -0.00022 -0.00174 0.00130 -0.00188 46 1PZ 0.03154 0.00980 0.00230 -0.00197 -0.01321 47 20 O 1S 0.00052 -0.00725 -0.00938 -0.00299 0.00084 48 1PX 0.00190 0.01554 0.00532 0.00612 -0.00131 49 1PY 0.00084 0.00574 0.00645 0.00330 -0.00430 50 1PZ 0.00093 -0.01090 -0.00603 -0.00668 -0.01157 51 21 C 1S 0.00385 -0.00965 -0.01291 -0.00305 -0.00323 52 1PX -0.01132 0.00115 -0.00221 0.00104 0.00238 53 1PY -0.00911 0.00345 0.00502 0.00143 -0.00378 54 1PZ 0.00493 -0.01315 -0.02183 -0.00822 -0.00690 55 22 H 1S 0.02833 -0.00254 0.00466 -0.00134 0.00185 56 23 H 1S 0.00325 0.00446 0.00640 -0.00004 -0.00053 41 42 43 44 45 41 17 H 1S 0.86220 42 18 H 1S 0.01942 0.85747 43 19 O 1S -0.00017 0.00052 1.85706 44 1PX -0.00052 0.00190 0.08213 1.48808 45 1PY 0.00181 -0.00084 -0.25325 -0.02239 1.39667 46 1PZ -0.00596 0.00093 0.04474 -0.31815 -0.04715 47 20 O 1S 0.00355 0.00301 0.02580 0.03795 -0.00413 48 1PX -0.00166 -0.01907 0.03795 0.00069 0.01781 49 1PY -0.00594 0.00845 0.00414 -0.01785 0.16260 50 1PZ -0.00796 0.03151 0.03862 -0.03035 0.02772 51 21 C 1S 0.00357 0.00384 0.06170 0.15776 0.34085 52 1PX -0.00137 -0.01133 -0.11828 -0.05791 -0.39631 53 1PY -0.00175 0.00911 -0.24039 -0.30137 -0.45993 54 1PZ 0.00129 0.00493 -0.09814 -0.13784 -0.32898 55 22 H 1S 0.00224 0.02838 0.00237 0.05190 -0.04111 56 23 H 1S -0.00268 0.00325 -0.00022 -0.04509 -0.04355 46 47 48 49 50 46 1PZ 1.68403 47 20 O 1S 0.03862 1.85707 48 1PX -0.03034 0.08209 1.48805 49 1PY -0.02779 0.25327 0.02230 1.39671 50 1PZ 0.01463 0.04467 -0.31815 0.04717 1.68399 51 21 C 1S 0.12862 0.06169 0.15783 -0.34074 0.12871 52 1PX -0.13400 -0.11831 -0.05806 0.39631 -0.13417 53 1PY -0.28020 0.24031 0.30141 -0.45962 0.28031 54 1PZ -0.00479 -0.09822 -0.13802 0.32911 -0.00502 55 22 H 1S -0.06859 0.00237 0.05188 0.04110 -0.06859 56 23 H 1S 0.06223 -0.00021 -0.04509 0.04356 0.06221 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.10616 0.96805 53 1PY 0.00003 0.00001 0.68994 54 1PZ 0.08698 -0.10469 0.00005 1.00710 55 22 H 1S 0.56165 -0.13702 0.00015 0.78857 0.87622 56 23 H 1S 0.55888 0.75246 0.00002 -0.28024 -0.05663 56 56 23 H 1S 0.87184 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13192 2 1PX 0.00000 0.90471 3 1PY 0.00000 0.00000 0.97691 4 1PZ 0.00000 0.00000 0.00000 0.97952 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12206 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94923 7 1PY 0.00000 1.04517 8 1PZ 0.00000 0.00000 0.96440 9 3 C 1S 0.00000 0.00000 0.00000 1.12205 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94917 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00000 0.96439 13 4 C 1S 0.00000 0.00000 1.13192 14 1PX 0.00000 0.00000 0.00000 0.90472 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97697 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97950 17 5 H 1S 0.00000 0.82325 18 6 H 1S 0.00000 0.00000 0.82325 19 7 C 1S 0.00000 0.00000 0.00000 1.10313 20 1PX 0.00000 0.00000 0.00000 0.00000 1.02334 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00410 22 1PZ 0.00000 1.07073 23 8 H 1S 0.00000 0.00000 0.85787 24 9 C 1S 0.00000 0.00000 0.00000 1.10312 25 1PX 0.00000 0.00000 0.00000 0.00000 1.02341 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.00410 27 1PZ 0.00000 1.07079 28 10 H 1S 0.00000 0.00000 0.85786 29 11 H 1S 0.00000 0.00000 0.00000 0.87018 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87017 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.00000 1.14046 33 1PY 0.00000 0.00000 0.99973 34 1PZ 0.00000 0.00000 0.00000 1.03230 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.86220 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85745 37 16 C 1S 0.00000 1.08577 38 1PX 0.00000 0.00000 1.14044 39 1PY 0.00000 0.00000 0.00000 0.99972 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03231 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86220 42 18 H 1S 0.00000 0.85747 43 19 O 1S 0.00000 0.00000 1.85706 44 1PX 0.00000 0.00000 0.00000 1.48808 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39667 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68403 47 20 O 1S 0.00000 1.85707 48 1PX 0.00000 0.00000 1.48805 49 1PY 0.00000 0.00000 0.00000 1.39671 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68399 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96805 53 1PY 0.00000 0.00000 0.68994 54 1PZ 0.00000 0.00000 0.00000 1.00710 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87622 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87184 Gross orbital populations: 1 1 1 C 1S 1.13192 2 1PX 0.90471 3 1PY 0.97691 4 1PZ 0.97952 5 2 C 1S 1.12206 6 1PX 0.94923 7 1PY 1.04517 8 1PZ 0.96440 9 3 C 1S 1.12205 10 1PX 0.94917 11 1PY 1.04517 12 1PZ 0.96439 13 4 C 1S 1.13192 14 1PX 0.90472 15 1PY 0.97697 16 1PZ 0.97950 17 5 H 1S 0.82325 18 6 H 1S 0.82325 19 7 C 1S 1.10313 20 1PX 1.02334 21 1PY 1.00410 22 1PZ 1.07073 23 8 H 1S 0.85787 24 9 C 1S 1.10312 25 1PX 1.02341 26 1PY 1.00410 27 1PZ 1.07079 28 10 H 1S 0.85786 29 11 H 1S 0.87018 30 12 H 1S 0.87017 31 13 C 1S 1.08578 32 1PX 1.14046 33 1PY 0.99973 34 1PZ 1.03230 35 14 H 1S 0.86220 36 15 H 1S 0.85745 37 16 C 1S 1.08577 38 1PX 1.14044 39 1PY 0.99972 40 1PZ 1.03231 41 17 H 1S 0.86220 42 18 H 1S 0.85747 43 19 O 1S 1.85706 44 1PX 1.48808 45 1PY 1.39667 46 1PZ 1.68403 47 20 O 1S 1.85707 48 1PX 1.48805 49 1PY 1.39671 50 1PZ 1.68399 51 21 C 1S 1.12623 52 1PX 0.96805 53 1PY 0.68994 54 1PZ 1.00710 55 22 H 1S 0.87622 56 23 H 1S 0.87184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993062 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080779 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993118 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823248 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823248 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870182 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870169 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258267 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862204 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857450 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258240 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857471 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425844 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425822 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791317 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876221 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871836 Mulliken charges: 1 1 C 0.006938 2 C -0.080855 3 C -0.080779 4 C 0.006882 5 H 0.176752 6 H 0.176752 7 C -0.201308 8 H 0.142128 9 C -0.201422 10 H 0.142139 11 H 0.129818 12 H 0.129831 13 C -0.258267 14 H 0.137796 15 H 0.142550 16 C -0.258240 17 H 0.137796 18 H 0.142529 19 O -0.425844 20 O -0.425822 21 C 0.208683 22 H 0.123779 23 H 0.128164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183690 2 C 0.048976 3 C 0.049039 4 C 0.183634 7 C -0.059180 9 C -0.059283 13 C 0.022079 16 C 0.022085 19 O -0.425844 20 O -0.425822 21 C 0.460626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0677 Y= 0.0001 Z= 0.2350 Tot= 0.2446 N-N= 3.833655814067D+02 E-N=-6.904649077565D+02 KE=-3.754908231629D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169902 -1.024698 2 O -1.083889 -1.115490 3 O -1.061956 -0.869016 4 O -0.971863 -0.974432 5 O -0.947495 -0.964105 6 O -0.943817 -0.982710 7 O -0.870945 -0.804202 8 O -0.805744 -0.745582 9 O -0.783581 -0.807161 10 O -0.764684 -0.793703 11 O -0.657743 -0.622435 12 O -0.646383 -0.619388 13 O -0.624521 -0.617282 14 O -0.599634 -0.643694 15 O -0.572004 -0.472054 16 O -0.570921 -0.540389 17 O -0.557999 -0.580343 18 O -0.524323 -0.499591 19 O -0.503390 -0.527388 20 O -0.500864 -0.465163 21 O -0.492316 -0.516463 22 O -0.489813 -0.350466 23 O -0.474255 -0.404784 24 O -0.463251 -0.468010 25 O -0.433058 -0.424587 26 O -0.424108 -0.433310 27 O -0.422746 -0.444424 28 O -0.392720 -0.386269 29 O -0.308195 -0.376307 30 O -0.301898 -0.301093 31 V 0.011603 -0.282773 32 V 0.014578 -0.299753 33 V 0.058975 -0.187661 34 V 0.079001 -0.152299 35 V 0.086244 -0.259063 36 V 0.109592 -0.133740 37 V 0.150528 -0.219136 38 V 0.153199 -0.229131 39 V 0.158993 -0.146486 40 V 0.166125 -0.166932 41 V 0.177829 -0.273438 42 V 0.179293 -0.222140 43 V 0.184520 -0.186227 44 V 0.185229 -0.246043 45 V 0.194127 -0.229546 46 V 0.202624 -0.265678 47 V 0.207599 -0.260454 48 V 0.208742 -0.242835 49 V 0.213920 -0.269468 50 V 0.217961 -0.266525 51 V 0.223404 -0.252215 52 V 0.230722 -0.264171 53 V 0.234484 -0.249926 54 V 0.237107 -0.260403 55 V 0.239251 -0.215188 56 V 0.239901 -0.249483 Total kinetic energy from orbitals=-3.754908231629D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C9H12O2|ZZY15|22-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6583894582,0. 7187683273,-0.9418807778|C,-1.1042626879,1.3619531534,0.0966525697|C,- 1.1294273775,-1.3465816483,0.0232528262|C,0.6455231921,-0.6815298113,- 0.9795019785|H,0.4380386257,1.4573375829,-1.6890137571|H,0.4121907184, -1.3747087443,-1.7651930987|C,-2.0034895244,0.7416926083,-0.7639584792 |H,-2.5606743049,1.3121516811,-1.5002354234|C,-2.0165384432,-0.6640594 115,-0.802073928|H,-2.5838404402,-1.1833652716,-1.5678831966|H,-0.9760 426758,-2.4191682596,-0.0916647949|H,-0.9308859017,2.4361470708,0.0398 882711|C,-0.7918851627,-0.8021224504,1.3878035217|H,-1.5466576995,-1.1 864559518,2.1054326407|H,0.1814071667,-1.2103947636,1.726906426|C,-0.7 775383735,0.7382137344,1.4295253887|H,-1.5253915125,1.0971091376,2.167 2963018|H,0.2030063212,1.109318806,1.7897648178|O,1.6743394964,-1.1780 129518,-0.14889439|O,1.6957085718,1.151102456,-0.0864257042|C,2.323753 3912,-0.0350611875,0.4685683954|H,2.1328927362,-0.0622063445,1.5490740 949|H,3.3799464257,-0.0367127618,0.1677922743||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.005433|RMSD=5.014e-009|RMSF=6.156e-006|Dipole=0.0225 438,-0.0026865,0.093497|PG=C01 [X(C9H12O2)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:45:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6583894582,0.7187683273,-0.9418807778 C,0,-1.1042626879,1.3619531534,0.0966525697 C,0,-1.1294273775,-1.3465816483,0.0232528262 C,0,0.6455231921,-0.6815298113,-0.9795019785 H,0,0.4380386257,1.4573375829,-1.6890137571 H,0,0.4121907184,-1.3747087443,-1.7651930987 C,0,-2.0034895244,0.7416926083,-0.7639584792 H,0,-2.5606743049,1.3121516811,-1.5002354234 C,0,-2.0165384432,-0.6640594115,-0.802073928 H,0,-2.5838404402,-1.1833652716,-1.5678831966 H,0,-0.9760426758,-2.4191682596,-0.0916647949 H,0,-0.9308859017,2.4361470708,0.0398882711 C,0,-0.7918851627,-0.8021224504,1.3878035217 H,0,-1.5466576995,-1.1864559518,2.1054326407 H,0,0.1814071667,-1.2103947636,1.726906426 C,0,-0.7775383735,0.7382137344,1.4295253887 H,0,-1.5253915125,1.0971091376,2.1672963018 H,0,0.2030063212,1.109318806,1.7897648178 O,0,1.6743394964,-1.1780129518,-0.14889439 O,0,1.6957085718,1.151102456,-0.0864257042 C,0,2.3237533912,-0.0350611875,0.4685683954 H,0,2.1328927362,-0.0622063445,1.5490740949 H,0,3.3799464257,-0.0367127618,0.1677922743 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1446 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4009 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1444 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3907 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4063 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.2712 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.2704 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.7731 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8213 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 102.6235 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8508 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 109.2079 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 111.2065 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 95.6246 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 98.0285 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 97.2353 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.6883 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 120.1841 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.8037 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.6398 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 98.0166 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 97.235 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.6865 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.185 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 114.8031 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.7618 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.8478 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 109.2016 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8265 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 102.6451 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 111.2099 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 121.1537 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 117.9436 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 120.148 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 117.9422 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 121.1546 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.1488 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.9314 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.9052 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8069 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7643 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.566 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5897 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 122.9726 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8083 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.9291 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.9086 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.5652 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 110.5884 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7638 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.001 calculate D2E/DX2 analytically ! ! A45 A(4,19,21) 107.4034 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 107.4005 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6723 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7426 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2053 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7347 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2073 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.902 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 61.458 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 103.8276 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 103.8519 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.2768 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.5958 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 63.1743 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 75.2698 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -46.8576 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -163.2791 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) -173.4802 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 64.3924 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -52.0291 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0192 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 103.5181 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -110.7724 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.4851 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0138 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) 145.7232 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) 110.7944 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) -145.7067 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0027 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) 112.0747 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) -2.0846 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) -155.34 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -103.607 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 66.4535 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) -0.8014 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 169.2591 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 154.6404 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -35.2992 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -67.2203 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 171.5887 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 56.6993 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 33.6238 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -87.5672 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 157.5434 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -169.5634 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 69.2457 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -45.6437 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 58.2453 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -75.2973 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 173.447 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -179.6281 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 46.8293 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,19) -64.4264 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -63.2099 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 163.2475 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,19) 51.9919 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -66.4636 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 103.5995 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -169.2644 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) 0.7988 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 35.2982 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -154.6386 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -171.5735 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -56.6841 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 67.2338 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 87.5644 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -157.5461 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -33.6282 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -69.244 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 45.6454 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 169.5633 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) 2.0804 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) -112.0739 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) 155.3255 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0021 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -170.165 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 170.1664 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) -0.0006 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 98.6636 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -145.0755 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -26.5353 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0029 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 120.2595 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -123.5412 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -120.2563 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1996 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 123.5426 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2008 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0015 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 29.1183 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -69.3229 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -98.6458 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 26.5563 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 145.0947 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -29.13 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 69.2709 calculate D2E/DX2 analytically ! ! D87 D(4,19,21,20) -3.2939 calculate D2E/DX2 analytically ! ! D88 D(4,19,21,22) 113.8145 calculate D2E/DX2 analytically ! ! D89 D(4,19,21,23) -119.516 calculate D2E/DX2 analytically ! ! D90 D(1,20,21,19) 3.2954 calculate D2E/DX2 analytically ! ! D91 D(1,20,21,22) -113.8182 calculate D2E/DX2 analytically ! ! D92 D(1,20,21,23) 119.5162 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -26.1287 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -89.6344 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 89.6562 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 26.1505 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.238 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.2563 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 0.658389 0.718768 -0.941881 2 6 0 -1.104263 1.361953 0.096653 3 6 0 -1.129427 -1.346582 0.023253 4 6 0 0.645523 -0.681530 -0.979502 5 1 0 0.438039 1.457338 -1.689014 6 1 0 0.412191 -1.374709 -1.765193 7 6 0 -2.003490 0.741693 -0.763958 8 1 0 -2.560674 1.312152 -1.500235 9 6 0 -2.016538 -0.664059 -0.802074 10 1 0 -2.583840 -1.183365 -1.567883 11 1 0 -0.976043 -2.419168 -0.091665 12 1 0 -0.930886 2.436147 0.039888 13 6 0 -0.791885 -0.802122 1.387804 14 1 0 -1.546658 -1.186456 2.105433 15 1 0 0.181407 -1.210395 1.726906 16 6 0 -0.777538 0.738214 1.429525 17 1 0 -1.525392 1.097109 2.167296 18 1 0 0.203006 1.109319 1.789765 19 8 0 1.674339 -1.178013 -0.148894 20 8 0 1.695709 1.151102 -0.086426 21 6 0 2.323753 -0.035061 0.468568 22 1 0 2.132893 -0.062206 1.549074 23 1 0 3.379946 -0.036713 0.167792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144570 0.000000 3 C 2.897144 2.709646 0.000000 4 C 1.400863 2.897530 2.144356 0.000000 5 H 1.073428 2.361439 3.640161 2.263009 0.000000 6 H 2.262985 3.640799 2.361338 1.073430 2.833189 7 C 2.667917 1.390677 2.396784 3.014845 2.707201 8 H 3.320578 2.161866 3.382063 3.811251 3.008155 9 C 3.014465 2.396807 1.390671 2.668025 3.363322 10 H 3.810780 3.382082 2.161867 3.320666 4.014939 11 H 3.638802 3.787979 1.089576 2.537148 4.424754 12 H 2.537530 1.089575 3.787972 3.639249 2.412701 13 C 3.137489 2.539266 1.507438 2.772151 4.010571 14 H 4.216424 3.274950 2.129600 3.818040 5.032543 15 H 3.327403 3.305699 2.153896 2.796381 4.341793 16 C 2.772334 1.507431 2.539252 3.137545 3.423456 17 H 3.818249 2.129567 3.274956 4.216487 4.342344 18 H 2.796747 2.153928 3.305660 3.327431 3.504034 19 O 2.293199 3.772579 2.814100 1.412398 3.293248 20 O 1.412355 2.813861 3.772512 2.293254 2.060049 21 C 2.308909 3.720385 3.720598 2.308958 3.230841 22 H 2.998156 3.823210 3.823674 2.998254 3.958125 23 H 3.034633 4.697814 4.697989 3.034657 3.786124 6 7 8 9 10 6 H 0.000000 7 C 3.364095 0.000000 8 H 4.015887 1.085349 0.000000 9 C 2.707646 1.406329 2.165392 0.000000 10 H 3.008612 2.165398 2.496541 1.085345 0.000000 11 H 2.412216 3.390968 4.291605 2.160491 2.508275 12 H 4.425471 2.160515 2.508298 3.390991 4.291626 13 C 3.423309 2.912289 3.992435 2.512847 3.477432 14 H 4.342150 3.487099 4.502456 2.991201 3.816937 15 H 3.503572 3.845624 4.929168 3.394877 4.301507 16 C 4.010751 2.512835 3.477424 2.912306 3.992449 17 H 5.032751 2.991179 3.816915 3.487133 4.502493 18 H 4.341875 3.394890 4.301532 3.845631 4.929170 19 O 2.060129 4.194043 5.095330 3.783302 4.488391 20 O 3.293236 3.782953 4.487938 4.193774 5.094997 21 C 3.230854 4.565906 5.435881 4.565994 5.436011 22 H 3.958263 4.806873 5.763395 4.807068 5.763679 23 H 3.786059 5.518646 6.316069 5.518718 6.316180 11 12 13 14 15 11 H 0.000000 12 H 4.857307 0.000000 13 C 2.199449 3.510354 0.000000 14 H 2.583102 4.215317 1.110129 0.000000 15 H 2.471442 4.168992 1.108591 1.769199 0.000000 16 C 3.510340 2.199451 1.540968 2.180080 2.192051 17 H 4.215317 2.583084 2.180074 2.284502 2.903735 18 H 4.168951 2.471488 2.192029 2.903714 2.320666 19 O 2.927160 4.459259 2.930017 3.931524 2.397608 20 O 4.459273 2.926823 3.489493 4.558658 3.340352 21 C 4.109316 4.108931 3.337751 4.357191 2.748540 22 H 4.232348 4.231566 3.021227 3.887488 2.271180 23 H 4.971725 4.971385 4.413441 5.417360 3.746868 16 17 18 19 20 16 C 0.000000 17 H 1.110133 0.000000 18 H 1.108584 1.769191 0.000000 19 O 3.489275 4.558421 3.339926 0.000000 20 O 2.930108 3.931624 2.397915 2.330051 0.000000 21 C 3.337574 4.356995 2.748224 1.452356 1.452392 22 H 3.020856 3.887062 2.270433 2.082881 2.082812 23 H 4.413294 5.417186 3.746616 2.076524 2.076581 21 22 23 21 C 0.000000 22 H 1.097569 0.000000 23 H 1.098186 1.861111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628159 0.700244 -0.996326 2 6 0 -1.094105 1.354849 0.101161 3 6 0 -1.094176 -1.354797 0.100857 4 6 0 0.628281 -0.700618 -0.996163 5 1 0 0.367713 1.416317 -1.752404 6 1 0 0.368128 -1.416872 -1.752175 7 6 0 -2.023512 0.703294 -0.702370 8 1 0 -2.618224 1.248496 -1.428355 9 6 0 -2.023538 -0.703036 -0.702548 10 1 0 -2.618271 -1.248045 -1.428656 11 1 0 -0.934765 -2.428625 0.007827 12 1 0 -0.934593 2.428682 0.008345 13 6 0 -0.703103 -0.770622 1.434338 14 1 0 -1.421783 -1.142434 2.194364 15 1 0 0.288270 -1.160562 1.741097 16 6 0 -0.703028 0.770346 1.434489 17 1 0 -1.421675 1.142068 2.194598 18 1 0 0.288377 1.160104 1.741350 19 8 0 1.697494 -1.164960 -0.198644 20 8 0 1.697256 1.165090 -0.199020 21 6 0 2.361271 0.000200 0.359153 22 1 0 2.218044 0.000445 1.447336 23 1 0 3.403291 0.000222 0.012442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000564 1.0978085 1.0231791 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.187048891380 1.323269604037 -1.882783415695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.067559727399 2.560294390945 0.191165817955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067692926139 -2.560194470795 0.190593006130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.187278286649 -1.323976862370 -1.882476097414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.694877468139 2.676450977183 -3.311564449309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.695661541280 -2.677499538975 -3.311130912618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.823884159764 1.329032352797 -1.327286856467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.947726892175 2.359316137592 -2.699199234222 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 -3.823932763526 -1.328544655503 -1.327623575804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -4.947814642049 -2.358462894944 -2.699767658258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.766450457252 -4.589437047760 0.014791025113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.766125645058 4.589543063860 0.015770194039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -1.328671836091 -1.456264209431 2.710506392790 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -2.686780981594 -2.158887975470 4.146747143954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 0.544752050846 -2.193144438258 3.290195941134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -1.328530369552 1.455743107086 2.710790758398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -2.686576207790 2.158194917152 4.147188868501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.544954405637 2.192277927967 3.290674099132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.207798300325 -2.201456284308 -0.375382925069 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.207348710988 2.201701858285 -0.376092746632 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.462156369400 0.000378088969 0.678700567458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 4.191495224069 0.000840146309 2.735069060436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 6.431287455697 0.000420059119 0.023511711600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655814067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\SM_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.543299285277E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=4.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42275 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06196 -0.97186 -0.94749 1 1 C 1S 0.29183 0.07906 -0.15746 0.36394 -0.22048 2 1PX 0.13050 -0.09778 -0.11555 -0.00270 -0.01717 3 1PY -0.07002 -0.01765 -0.11109 -0.07828 0.04182 4 1PZ 0.10480 -0.00691 -0.08464 -0.04911 0.00418 5 2 C 1S 0.07569 0.34942 -0.04559 -0.01424 0.04444 6 1PX 0.01825 -0.03887 -0.01516 -0.02025 -0.12745 7 1PY -0.02593 -0.10882 -0.00249 0.00168 -0.03209 8 1PZ 0.00111 0.00649 0.00277 -0.13297 -0.13712 9 3 C 1S 0.07569 0.34946 0.04556 -0.01401 0.04305 10 1PX 0.01826 -0.03885 0.01517 -0.02024 -0.12737 11 1PY 0.02592 0.10882 -0.00250 -0.00166 0.03218 12 1PZ 0.00112 0.00651 -0.00275 -0.13297 -0.13711 13 4 C 1S 0.29179 0.07909 0.15747 0.36396 -0.22076 14 1PX 0.13046 -0.09778 0.11557 -0.00271 -0.01700 15 1PY 0.07010 0.01762 -0.11100 0.07825 -0.04162 16 1PZ 0.10476 -0.00691 0.08468 -0.04912 0.00418 17 5 H 1S 0.07242 0.05048 -0.06545 0.16179 -0.08329 18 6 H 1S 0.07241 0.05048 0.06543 0.16181 -0.08354 19 7 C 1S 0.05037 0.35475 -0.01504 0.14085 0.38500 20 1PX 0.02396 0.08928 -0.00892 0.01437 -0.01161 21 1PY -0.00886 -0.06372 -0.01132 -0.03199 -0.09478 22 1PZ 0.01353 0.07420 -0.00401 -0.03796 -0.02298 23 8 H 1S 0.01265 0.10626 -0.00634 0.06572 0.16469 24 9 C 1S 0.05036 0.35475 0.01499 0.14095 0.38428 25 1PX 0.02395 0.08929 0.00891 0.01441 -0.01185 26 1PY 0.00885 0.06369 -0.01133 0.03192 0.09530 27 1PZ 0.01353 0.07422 0.00400 -0.03792 -0.02314 28 10 H 1S 0.01265 0.10626 0.00632 0.06576 0.16436 29 11 H 1S 0.02719 0.11188 0.02571 0.00016 -0.00090 30 12 H 1S 0.02719 0.11186 -0.02571 0.00005 -0.00023 31 13 C 1S 0.08110 0.32370 0.02501 -0.30783 -0.28403 32 1PX 0.01142 -0.03523 0.00482 -0.00653 -0.03090 33 1PY 0.01309 0.04999 -0.01502 -0.05629 -0.04990 34 1PZ -0.02366 -0.07932 -0.01047 -0.03815 -0.04052 35 14 H 1S 0.02515 0.12582 0.00897 -0.14065 -0.12428 36 15 H 1S 0.04719 0.11257 0.02052 -0.14374 -0.13445 37 16 C 1S 0.08110 0.32369 -0.02501 -0.30796 -0.28332 38 1PX 0.01142 -0.03523 -0.00481 -0.00652 -0.03097 39 1PY -0.01308 -0.04998 -0.01502 0.05622 0.05034 40 1PZ -0.02366 -0.07932 0.01048 -0.03810 -0.04075 41 17 H 1S 0.02516 0.12582 -0.00897 -0.14071 -0.12395 42 18 H 1S 0.04720 0.11257 -0.02050 -0.14382 -0.13412 43 19 O 1S 0.47128 -0.14688 0.62427 -0.04703 0.05217 44 1PX -0.05745 -0.03527 -0.05469 -0.16516 0.14878 45 1PY 0.21078 -0.05207 0.08858 -0.04783 0.05381 46 1PZ -0.03220 -0.00506 -0.03462 -0.15668 0.10296 47 20 O 1S 0.47133 -0.14694 -0.62422 -0.04705 0.05188 48 1PX -0.05743 -0.03527 0.05470 -0.16516 0.14860 49 1PY -0.21081 0.05206 0.08856 0.04774 -0.05366 50 1PZ -0.03215 -0.00507 0.03461 -0.15669 0.10289 51 21 C 1S 0.33187 -0.11907 0.00006 -0.34961 0.29618 52 1PX -0.15154 0.02324 0.00001 -0.02437 0.03454 53 1PY -0.00003 0.00000 -0.25059 -0.00001 -0.00011 54 1PZ -0.11793 0.04123 0.00002 -0.04428 0.00184 55 22 H 1S 0.10831 -0.02761 0.00001 -0.18249 0.12000 56 23 H 1S 0.10119 -0.04737 0.00002 -0.15743 0.14580 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.08292 0.26144 0.33699 0.09353 -0.04193 2 1PX 0.05054 -0.11499 0.02718 0.02450 -0.06283 3 1PY -0.05895 -0.21541 0.22900 0.06337 0.08149 4 1PZ -0.00117 -0.11219 -0.03622 0.00894 0.03022 5 2 C 1S -0.45388 -0.02351 -0.05762 -0.06515 0.36562 6 1PX 0.03362 0.04072 0.02488 0.17618 0.02624 7 1PY -0.01887 -0.00080 0.00320 0.00861 0.13715 8 1PZ -0.00224 -0.01770 -0.11100 0.23801 -0.01591 9 3 C 1S 0.45401 -0.02359 0.05752 0.06512 0.36561 10 1PX -0.03399 0.04074 -0.02489 -0.17618 0.02622 11 1PY -0.01880 0.00080 0.00324 0.00868 -0.13715 12 1PZ 0.00188 -0.01776 0.11101 -0.23801 -0.01594 13 4 C 1S 0.08212 0.26146 -0.33695 -0.09353 -0.04200 14 1PX -0.05063 -0.11502 -0.02726 -0.02450 -0.06286 15 1PY -0.05909 0.21534 0.22902 0.06337 -0.08144 16 1PZ 0.00121 -0.11226 0.03613 -0.00897 0.03022 17 5 H 1S -0.07202 0.10567 0.25182 0.05400 0.01556 18 6 H 1S 0.07170 0.10570 -0.25179 -0.05401 0.01552 19 7 C 1S -0.23717 -0.07762 0.00971 -0.29741 -0.19335 20 1PX -0.07878 0.02542 0.00870 -0.01660 0.17512 21 1PY -0.16956 0.01740 0.00558 -0.19924 0.22347 22 1PZ -0.06395 -0.01097 -0.02740 0.01126 0.15041 23 8 H 1S -0.10884 -0.03510 0.01376 -0.19244 -0.13855 24 9 C 1S 0.23824 -0.07764 -0.00972 0.29743 -0.19334 25 1PX 0.07873 0.02541 -0.00870 0.01659 0.17510 26 1PY -0.16931 -0.01738 0.00561 -0.19921 -0.22352 27 1PZ 0.06386 -0.01100 0.02737 -0.01131 0.15036 28 10 H 1S 0.10930 -0.03511 -0.01377 0.19245 -0.13854 29 11 H 1S 0.21779 -0.00844 0.01275 0.01914 0.25249 30 12 H 1S -0.21778 -0.00841 -0.01284 -0.01917 0.25249 31 13 C 1S 0.23414 -0.02647 0.17099 -0.31602 -0.15476 32 1PX -0.02806 0.02642 -0.01191 -0.02754 -0.03889 33 1PY -0.13941 -0.00030 -0.09393 0.17134 -0.15149 34 1PZ -0.07897 -0.00225 0.00726 -0.03224 -0.19136 35 14 H 1S 0.11083 -0.02201 0.10083 -0.17610 -0.10277 36 15 H 1S 0.10581 0.00695 0.09157 -0.19324 -0.08798 37 16 C 1S -0.23489 -0.02636 -0.17091 0.31604 -0.15476 38 1PX 0.02797 0.02643 0.01190 0.02755 -0.03889 39 1PY -0.13930 0.00036 -0.09398 0.17132 0.15154 40 1PZ 0.07883 -0.00225 -0.00723 0.03230 -0.19134 41 17 H 1S -0.11116 -0.02196 -0.10079 0.17612 -0.10277 42 18 H 1S -0.10615 0.00703 -0.09155 0.19325 -0.08799 43 19 O 1S -0.09088 -0.37414 0.10973 0.04682 0.03745 44 1PX -0.05483 0.09069 0.28286 0.11635 0.01528 45 1PY -0.02217 0.16767 0.06261 0.02360 -0.03603 46 1PZ -0.02377 0.07007 0.24510 0.06970 0.03439 47 20 O 1S 0.09103 -0.37410 -0.10983 -0.04679 0.03742 48 1PX 0.05540 0.09074 -0.28287 -0.11638 0.01515 49 1PY -0.02236 -0.16764 0.06245 0.02357 0.03608 50 1PZ 0.02419 0.07015 -0.24511 -0.06973 0.03430 51 21 C 1S 0.00058 0.43115 0.00004 -0.00004 0.04224 52 1PX 0.00006 0.09793 0.00004 -0.00001 0.02504 53 1PY 0.06684 0.00005 -0.27617 -0.10145 -0.00005 54 1PZ 0.00000 0.08088 0.00005 0.00002 0.01771 55 22 H 1S 0.00024 0.23109 0.00000 -0.00001 0.02117 56 23 H 1S 0.00028 0.23010 0.00003 -0.00003 0.03097 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57200 1 1 C 1S 0.07134 0.01608 -0.04089 -0.03968 0.02121 2 1PX -0.05322 -0.09258 0.14230 0.10805 -0.25434 3 1PY 0.25469 0.06641 -0.09476 -0.02869 -0.18080 4 1PZ -0.25138 0.13373 0.03158 0.05789 -0.20227 5 2 C 1S -0.02672 -0.01466 0.05586 -0.22116 -0.00902 6 1PX 0.01840 0.11314 -0.03101 -0.13857 -0.00525 7 1PY 0.12926 0.12150 0.29059 -0.17466 0.02472 8 1PZ -0.03992 -0.06276 0.01510 0.00381 -0.08070 9 3 C 1S -0.02669 -0.01463 0.05581 0.22115 -0.00965 10 1PX 0.01844 0.11314 -0.03106 0.13856 -0.00517 11 1PY -0.12932 -0.12150 -0.29056 -0.17466 -0.02434 12 1PZ -0.03996 -0.06276 0.01504 -0.00384 -0.08097 13 4 C 1S 0.07139 0.01605 -0.04088 0.03964 0.02208 14 1PX -0.05319 -0.09257 0.14221 -0.10812 -0.25513 15 1PY -0.25478 -0.06638 0.09477 -0.02865 0.18017 16 1PZ -0.25135 0.13377 0.03150 -0.05789 -0.20346 17 5 H 1S 0.26670 0.00216 -0.09421 -0.08638 0.07144 18 6 H 1S 0.26675 0.00211 -0.09414 0.08634 0.07284 19 7 C 1S 0.01429 0.02938 0.03584 0.23070 -0.01944 20 1PX -0.06886 -0.07037 -0.19175 -0.12891 0.05222 21 1PY 0.06258 0.03263 0.19572 0.13119 0.06928 22 1PZ -0.11717 -0.16552 -0.15868 -0.10406 -0.04288 23 8 H 1S 0.10093 0.11982 0.21941 0.25445 0.01360 24 9 C 1S 0.01424 0.02936 0.03589 -0.23070 -0.01913 25 1PX -0.06885 -0.07036 -0.19177 0.12890 0.05203 26 1PY -0.06252 -0.03257 -0.19570 0.13116 -0.06942 27 1PZ -0.11717 -0.16551 -0.15875 0.10409 -0.04330 28 10 H 1S 0.10089 0.11980 0.21946 -0.25445 0.01407 29 11 H 1S 0.07864 0.08650 0.20884 0.24496 0.01408 30 12 H 1S 0.07857 0.08649 0.20889 -0.24497 0.01461 31 13 C 1S 0.03703 -0.02637 0.01677 -0.16837 0.00876 32 1PX 0.01452 0.23283 -0.02052 -0.00300 0.01598 33 1PY -0.03133 -0.06320 -0.14515 0.06479 0.02048 34 1PZ 0.12960 0.02843 0.14810 -0.17458 0.08625 35 14 H 1S 0.07533 -0.08127 0.11865 -0.17287 0.03356 36 15 H 1S 0.05293 0.16717 0.04685 -0.12667 0.02247 37 16 C 1S 0.03708 -0.02636 0.01673 0.16837 0.00837 38 1PX 0.01452 0.23286 -0.02051 0.00302 0.01577 39 1PY 0.03132 0.06317 0.14510 0.06473 -0.02063 40 1PZ 0.12963 0.02847 0.14809 0.17459 0.08571 41 17 H 1S 0.07537 -0.08127 0.11861 0.17285 0.03317 42 18 H 1S 0.05295 0.16720 0.04681 0.12667 0.02201 43 19 O 1S 0.14364 -0.00061 -0.12564 -0.02635 0.15300 44 1PX 0.11172 -0.23605 0.02288 0.12734 0.31839 45 1PY -0.27358 -0.06621 0.21348 0.04274 -0.00369 46 1PZ -0.09807 0.21827 -0.10823 0.11800 0.29449 47 20 O 1S 0.14365 -0.00064 -0.12562 0.02636 0.15342 48 1PX 0.11160 -0.23605 0.02284 -0.12723 0.31718 49 1PY 0.27360 0.06622 -0.21349 0.04255 0.00447 50 1PZ -0.09820 0.21825 -0.10823 -0.11792 0.29376 51 21 C 1S 0.09888 0.01920 -0.03062 -0.00005 -0.14288 52 1PX 0.32117 -0.22131 -0.05169 -0.00009 -0.31581 53 1PY 0.00000 0.00006 -0.00009 -0.15659 -0.00082 54 1PZ 0.05343 0.41432 -0.23577 -0.00005 -0.15203 55 22 H 1S 0.07029 0.30832 -0.16745 -0.00007 -0.15721 56 23 H 1S 0.23984 -0.20492 -0.00458 -0.00008 -0.25913 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.19180 -0.03203 0.03620 -0.03513 0.06865 2 1PX -0.17408 -0.05610 -0.03755 -0.02212 -0.08298 3 1PY 0.11797 -0.01991 -0.06593 -0.00387 -0.37823 4 1PZ -0.25341 0.04603 -0.06036 0.03301 0.18568 5 2 C 1S -0.11597 0.02141 0.01445 -0.08573 0.00389 6 1PX 0.01802 0.20348 0.15328 0.15800 -0.00636 7 1PY -0.06120 -0.01624 0.04524 0.38784 -0.01193 8 1PZ -0.04924 0.02955 0.35745 -0.06304 -0.01672 9 3 C 1S 0.11596 0.02142 0.01446 0.08575 0.00374 10 1PX -0.01817 0.20348 0.15326 -0.15801 -0.00592 11 1PY -0.06141 0.01624 -0.04531 0.38781 0.01127 12 1PZ 0.04884 0.02957 0.35743 0.06305 -0.01692 13 4 C 1S -0.19171 -0.03208 0.03617 0.03527 0.06865 14 1PX 0.17289 -0.05608 -0.03754 0.02202 -0.08315 15 1PY 0.11894 0.01994 0.06593 -0.00302 0.37827 16 1PZ 0.25246 0.04614 -0.06032 -0.03270 0.18580 17 5 H 1S 0.31473 -0.03733 0.01937 -0.02194 -0.23001 18 6 H 1S -0.31441 -0.03745 0.01932 0.02144 -0.23010 19 7 C 1S 0.05165 0.00179 -0.00946 -0.01730 -0.01885 20 1PX -0.03356 0.00211 -0.24122 -0.18618 -0.03777 21 1PY 0.02494 -0.11419 -0.27986 0.02412 0.16972 22 1PZ -0.07537 -0.12493 -0.07045 -0.24706 -0.07086 23 8 H 1S 0.08445 0.01877 0.02543 0.19953 0.10389 24 9 C 1S -0.05176 0.00180 -0.00947 0.01728 -0.01888 25 1PX 0.03381 0.00211 -0.24120 0.18617 -0.03809 26 1PY 0.02443 0.11421 0.27989 0.02382 -0.16974 27 1PZ 0.07518 -0.12490 -0.07037 0.24701 -0.07142 28 10 H 1S -0.08434 0.01877 0.02541 -0.19942 0.10428 29 11 H 1S 0.09279 0.02011 0.03739 -0.26621 -0.01264 30 12 H 1S -0.09268 0.02012 0.03739 0.26622 -0.01310 31 13 C 1S -0.07156 0.02978 -0.00610 0.03421 0.00920 32 1PX -0.03929 0.37886 -0.19596 -0.19728 -0.07094 33 1PY 0.02616 0.00863 -0.26772 0.01279 0.07348 34 1PZ -0.10023 -0.20949 -0.22518 -0.13316 -0.00878 35 14 H 1S -0.07016 -0.26065 0.04171 0.04031 0.01833 36 15 H 1S -0.08449 0.18893 -0.10313 -0.14749 -0.06218 37 16 C 1S 0.07159 0.02981 -0.00610 -0.03422 0.00927 38 1PX 0.03924 0.37884 -0.19596 0.19722 -0.07154 39 1PY 0.02610 -0.00861 0.26779 0.01271 -0.07348 40 1PZ 0.10076 -0.20946 -0.22511 0.13324 -0.00898 41 17 H 1S 0.07044 -0.26061 0.04172 -0.04025 0.01856 42 18 H 1S 0.08455 0.18893 -0.10314 0.14745 -0.06260 43 19 O 1S 0.08305 0.00313 0.04433 -0.01760 0.12832 44 1PX -0.27789 0.12067 0.04543 0.06781 -0.01435 45 1PY -0.12355 0.01066 -0.06045 0.07575 -0.29006 46 1PZ -0.15958 -0.06731 0.07995 -0.10099 0.06333 47 20 O 1S -0.08233 0.00313 0.04433 0.01789 0.12842 48 1PX 0.27941 0.12078 0.04545 -0.06781 -0.01410 49 1PY -0.12344 -0.01068 0.06051 0.07642 0.29025 50 1PZ 0.16090 -0.06730 0.07994 0.10103 0.06283 51 21 C 1S -0.00033 -0.04234 -0.00935 -0.00008 -0.06155 52 1PX -0.00075 0.16971 -0.03565 0.00038 0.35314 53 1PY 0.33310 0.00001 0.00001 -0.03266 -0.00002 54 1PZ -0.00042 -0.31596 0.06650 0.00013 0.10030 55 22 H 1S -0.00036 -0.24243 0.03333 0.00002 -0.00028 56 23 H 1S -0.00059 0.16540 -0.04648 0.00021 0.20861 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 1 1 C 1S -0.01088 -0.07853 -0.00365 -0.01108 -0.01930 2 1PX -0.00336 -0.06737 -0.17484 0.23577 0.05468 3 1PY 0.12829 0.02964 0.03147 -0.18109 -0.01855 4 1PZ -0.04969 -0.19027 0.06370 -0.23237 -0.04644 5 2 C 1S 0.01071 -0.00474 0.01376 0.01676 0.03819 6 1PX 0.03086 -0.05485 0.08397 -0.21088 0.15280 7 1PY -0.07749 0.05154 -0.21802 -0.03134 -0.11166 8 1PZ 0.09079 0.01558 -0.06886 0.11261 0.19953 9 3 C 1S 0.01073 0.00474 -0.01377 0.01672 -0.03818 10 1PX 0.03074 0.05485 -0.08388 -0.21095 -0.15263 11 1PY 0.07754 0.05156 -0.21806 0.03110 -0.11170 12 1PZ 0.09087 -0.01553 0.06874 0.11268 -0.19965 13 4 C 1S -0.01090 0.07847 0.00368 -0.01109 0.01929 14 1PX -0.00330 0.06744 0.17470 0.23579 -0.05473 15 1PY -0.12830 0.02931 0.03160 0.18109 -0.01856 16 1PZ -0.04979 0.19014 -0.06350 -0.23240 0.04652 17 5 H 1S 0.08654 0.08732 0.01572 -0.03594 -0.01338 18 6 H 1S 0.08658 -0.08712 -0.01580 -0.03590 0.01335 19 7 C 1S -0.04983 -0.01919 0.03626 0.03287 0.03487 20 1PX -0.14916 -0.00556 0.09591 -0.12821 -0.11418 21 1PY 0.27623 -0.00581 -0.00192 0.13896 0.00579 22 1PZ -0.14278 0.02200 0.01912 0.20985 -0.11053 23 8 H 1S 0.21421 -0.02193 -0.03016 0.02046 0.14124 24 9 C 1S -0.04982 0.01918 -0.03627 0.03282 -0.03489 25 1PX -0.14914 0.00552 -0.09582 -0.12832 0.11428 26 1PY -0.27619 -0.00585 -0.00182 -0.13900 0.00592 27 1PZ -0.14274 -0.02201 -0.01923 0.20976 0.11037 28 10 H 1S 0.21414 0.02196 0.03013 0.02050 -0.14128 29 11 H 1S -0.05422 -0.03213 0.14366 -0.05207 0.06765 30 12 H 1S -0.05417 0.03211 -0.14361 -0.05223 -0.06754 31 13 C 1S 0.07684 -0.00364 -0.01636 0.00297 -0.02703 32 1PX -0.10272 0.10191 -0.21856 0.19422 -0.21485 33 1PY 0.35715 0.00661 -0.01106 -0.07756 0.01849 34 1PZ -0.27592 -0.05706 0.11467 -0.09557 0.33314 35 14 H 1S -0.14180 -0.08142 0.16237 -0.13127 0.28054 36 15 H 1S -0.17761 0.06028 -0.14738 0.13990 -0.08598 37 16 C 1S 0.07683 0.00367 0.01635 0.00298 0.02704 38 1PX -0.10257 -0.10194 0.21851 0.19449 0.21473 39 1PY -0.35708 0.00646 -0.01100 0.07754 0.01835 40 1PZ -0.27599 0.05695 -0.11457 -0.09571 -0.33311 41 17 H 1S -0.14190 0.08135 -0.16228 -0.13149 -0.28051 42 18 H 1S -0.17749 -0.06034 0.14736 0.14008 0.08586 43 19 O 1S -0.02838 -0.18114 -0.07017 0.03585 0.00047 44 1PX -0.00005 -0.24895 0.19502 0.15024 -0.21368 45 1PY 0.07246 0.52845 0.27087 -0.08528 -0.00795 46 1PZ 0.00803 0.11981 -0.37880 -0.16071 0.27540 47 20 O 1S -0.02846 0.18100 0.07020 0.03589 -0.00047 48 1PX -0.00024 0.24878 -0.19512 0.15029 0.21365 49 1PY -0.07264 0.52818 0.27102 0.08538 -0.00800 50 1PZ 0.00829 -0.12007 0.37881 -0.16083 -0.27540 51 21 C 1S 0.03252 0.00006 -0.00002 -0.04674 0.00000 52 1PX -0.11606 -0.00014 0.00010 -0.07400 0.00002 53 1PY 0.00005 -0.21956 -0.07737 0.00000 -0.00723 54 1PZ 0.00490 0.00002 -0.00006 0.24116 -0.00001 55 22 H 1S 0.01918 0.00002 -0.00006 0.20768 -0.00002 56 23 H 1S -0.07135 -0.00008 0.00008 -0.15807 0.00002 26 27 28 29 30 O O O O O Eigenvalues -- -0.42411 -0.42275 -0.39272 -0.30820 -0.30190 1 1 C 1S 0.03269 -0.02027 0.04822 -0.00236 -0.06840 2 1PX -0.06060 0.09797 -0.06345 0.12936 0.33626 3 1PY 0.03074 -0.11256 0.04020 0.01511 -0.09812 4 1PZ 0.00819 -0.05165 0.00321 -0.16733 -0.30452 5 2 C 1S -0.00366 0.02603 -0.03117 -0.05274 0.01063 6 1PX 0.09052 0.07468 -0.17468 -0.41400 -0.05182 7 1PY -0.00899 0.27523 0.13434 0.14886 0.02121 8 1PZ 0.29409 -0.06734 0.05938 0.25745 0.04434 9 3 C 1S 0.00352 0.02606 -0.03118 0.05270 0.01087 10 1PX -0.09101 0.07427 -0.17472 0.41417 -0.05016 11 1PY -0.00755 -0.27527 -0.13435 0.14894 -0.02064 12 1PZ -0.29370 -0.06879 0.05940 -0.25755 0.04332 13 4 C 1S -0.03261 -0.02047 0.04821 0.00261 -0.06842 14 1PX 0.06020 0.09826 -0.06343 -0.13071 0.33576 15 1PY 0.03020 0.11274 -0.04021 0.01469 0.09819 16 1PZ -0.00804 -0.05170 0.00322 0.16851 -0.30387 17 5 H 1S 0.04403 -0.06260 0.06762 0.09647 0.01260 18 6 H 1S -0.04370 -0.06285 0.06762 -0.09654 0.01224 19 7 C 1S 0.00170 -0.00101 0.02781 0.00680 0.00555 20 1PX -0.20937 0.01013 -0.31974 -0.19398 0.24262 21 1PY -0.00538 -0.28807 -0.03898 0.04065 -0.02295 22 1PZ -0.14587 -0.02200 0.34863 0.26121 -0.19918 23 8 H 1S 0.18313 -0.11843 -0.04915 -0.04889 -0.01182 24 9 C 1S -0.00168 -0.00101 0.02780 -0.00681 0.00551 25 1PX 0.20922 0.01113 -0.31979 0.19298 0.24345 26 1PY -0.00691 0.28804 0.03890 0.04062 0.02316 27 1PZ 0.14613 -0.02126 0.34865 -0.26037 -0.20028 28 10 H 1S -0.18253 -0.11928 -0.04914 0.04892 -0.01162 29 11 H 1S 0.01636 0.26602 0.07856 -0.03214 0.01823 30 12 H 1S -0.01770 0.26592 0.07856 0.03206 0.01832 31 13 C 1S 0.00803 0.01467 -0.01374 0.02605 0.02737 32 1PX 0.32684 -0.01893 0.07668 -0.12533 -0.00618 33 1PY 0.00935 0.38219 0.14732 0.01175 0.00332 34 1PZ 0.20206 0.03958 0.03462 0.04600 -0.06224 35 14 H 1S -0.05938 -0.06515 -0.07330 0.13461 -0.02426 36 15 H 1S 0.27579 -0.10592 0.02088 -0.09892 0.00315 37 16 C 1S -0.00809 0.01461 -0.01372 -0.02616 0.02727 38 1PX -0.32661 -0.02072 0.07678 0.12537 -0.00568 39 1PY 0.01135 -0.38216 -0.14733 0.01175 -0.00326 40 1PZ -0.20227 0.03860 0.03460 -0.04575 -0.06238 41 17 H 1S 0.05964 -0.06473 -0.07334 -0.13453 -0.02477 42 18 H 1S -0.27518 -0.10735 0.02095 0.09891 0.00354 43 19 O 1S -0.00477 0.01626 -0.00316 0.00603 0.00173 44 1PX 0.13216 0.10086 -0.18316 0.10362 -0.23866 45 1PY 0.03956 -0.03574 -0.00338 -0.00157 -0.01287 46 1PZ -0.22840 -0.12437 0.28270 -0.12234 0.30115 47 20 O 1S 0.00468 0.01628 -0.00316 -0.00603 0.00171 48 1PX -0.13268 0.10011 -0.18308 -0.10270 -0.23905 49 1PY 0.03942 0.03592 0.00342 -0.00164 0.01291 50 1PZ 0.22901 -0.12313 0.28263 0.12110 0.30163 51 21 C 1S 0.00005 -0.01464 0.00324 0.00004 -0.02336 52 1PX 0.00009 -0.04341 0.09904 -0.00019 0.09255 53 1PY 0.01703 0.00008 -0.00002 0.00799 0.00002 54 1PZ -0.00034 0.14757 -0.17298 0.00008 -0.04131 55 22 H 1S -0.00030 0.12833 -0.19054 0.00026 -0.12308 56 23 H 1S 0.00023 -0.09696 0.16396 -0.00027 0.13191 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 1 1 C 1S 0.14033 -0.03574 0.06165 0.14432 0.06315 2 1PX -0.31054 0.19961 0.31328 0.23765 -0.26474 3 1PY 0.11510 -0.02762 0.14003 0.08401 0.03815 4 1PZ 0.38455 -0.12621 0.09156 0.18425 0.18827 5 2 C 1S -0.01188 0.08544 -0.00783 -0.00911 -0.06423 6 1PX -0.01018 0.46489 -0.03575 -0.02495 -0.33832 7 1PY 0.00711 -0.16422 0.01005 0.00572 0.12356 8 1PZ 0.02330 -0.29569 0.01348 0.01307 0.18227 9 3 C 1S 0.01149 0.08551 0.00781 -0.00914 0.06427 10 1PX 0.00806 0.46491 0.03561 -0.02513 0.33843 11 1PY 0.00635 0.16425 0.01001 -0.00579 0.12361 12 1PZ -0.02195 -0.29571 -0.01339 0.01316 -0.18231 13 4 C 1S -0.14019 -0.03640 -0.06171 0.14435 -0.06310 14 1PX 0.30957 0.20086 -0.31349 0.23746 0.26501 15 1PY 0.11495 0.02824 0.13999 -0.08395 0.03812 16 1PZ -0.38391 -0.12794 -0.09169 0.18440 -0.18816 17 5 H 1S -0.09967 -0.03833 -0.08552 -0.01405 -0.01666 18 6 H 1S 0.09988 -0.03788 0.08549 -0.01405 0.01666 19 7 C 1S 0.00949 -0.00180 0.00059 0.00892 -0.03851 20 1PX -0.29691 -0.20854 0.10864 0.02398 0.31760 21 1PY 0.01232 0.04194 0.00401 0.00090 -0.00239 22 1PZ 0.26476 0.19519 -0.08888 -0.01212 -0.31254 23 8 H 1S -0.00566 0.03712 -0.00099 -0.00224 -0.00832 24 9 C 1S -0.00950 -0.00186 -0.00059 0.00890 0.03850 25 1PX 0.29783 -0.20712 -0.10859 0.02418 -0.31763 26 1PY 0.01257 -0.04192 0.00401 -0.00090 -0.00246 27 1PZ -0.26564 0.19389 0.08882 -0.01231 0.31256 28 10 H 1S 0.00550 0.03715 0.00098 -0.00224 0.00833 29 11 H 1S 0.01005 -0.01209 0.00010 0.00022 0.02691 30 12 H 1S -0.00997 -0.01214 -0.00011 0.00023 -0.02690 31 13 C 1S 0.02881 -0.02135 0.00257 -0.00748 0.00622 32 1PX -0.01691 -0.01445 0.01597 -0.00830 0.00963 33 1PY -0.02894 -0.02187 0.00742 0.00515 0.08131 34 1PZ -0.06279 0.03205 0.01849 -0.00202 0.03777 35 14 H 1S -0.01112 0.08941 0.00335 0.00191 0.06962 36 15 H 1S -0.00483 -0.03919 -0.00509 0.00523 -0.02794 37 16 C 1S -0.02871 -0.02149 -0.00256 -0.00747 -0.00623 38 1PX 0.01698 -0.01437 -0.01596 -0.00828 -0.00962 39 1PY -0.02905 0.02172 0.00742 -0.00519 0.08132 40 1PZ 0.06262 0.03235 -0.01850 -0.00200 -0.03775 41 17 H 1S 0.01071 0.08948 -0.00338 0.00194 -0.06960 42 18 H 1S 0.00501 -0.03918 0.00510 0.00522 0.02794 43 19 O 1S 0.05050 -0.01094 0.19327 -0.16561 -0.01849 44 1PX -0.11899 -0.00017 0.03110 0.12059 -0.04341 45 1PY 0.08177 -0.01328 0.30108 -0.40798 -0.02602 46 1PZ 0.10302 0.07376 0.01362 0.07674 0.05655 47 20 O 1S -0.05045 -0.01124 -0.19322 -0.16565 0.01838 48 1PX 0.11900 0.00038 -0.03129 0.12044 0.04352 49 1PY 0.08170 0.01378 0.30105 0.40811 -0.02579 50 1PZ -0.10343 0.07333 -0.01380 0.07662 -0.05645 51 21 C 1S 0.00002 -0.01097 -0.00001 0.32597 0.00008 52 1PX -0.00003 0.00953 -0.00006 -0.35088 -0.00008 53 1PY 0.16361 0.00048 0.65040 0.00002 -0.04093 54 1PZ -0.00008 0.01920 -0.00015 -0.29241 -0.00006 55 22 H 1S 0.00007 -0.02481 0.00004 -0.08405 -0.00004 56 23 H 1S -0.00002 0.00629 0.00001 -0.09263 -0.00003 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 1 1 C 1S 0.13384 -0.00735 0.00390 0.41094 -0.29484 2 1PX 0.25386 0.00718 0.00308 0.27596 0.17501 3 1PY 0.11322 0.00824 0.00494 -0.13031 0.48634 4 1PZ 0.25967 -0.00858 -0.01796 0.14439 0.20252 5 2 C 1S -0.00417 -0.07531 0.17607 0.00236 -0.00743 6 1PX -0.02840 0.05760 0.15629 -0.00847 0.00460 7 1PY 0.00638 0.13085 -0.13348 0.00880 0.00538 8 1PZ 0.01757 -0.15149 0.39511 0.02091 -0.00646 9 3 C 1S -0.00418 0.07548 0.17600 -0.00234 0.00749 10 1PX -0.02841 -0.05745 0.15634 0.00846 -0.00463 11 1PY -0.00638 0.13096 0.13325 0.00882 0.00538 12 1PZ 0.01758 0.15190 0.39500 -0.02088 0.00651 13 4 C 1S 0.13380 0.00735 0.00389 -0.41093 0.29482 14 1PX 0.25372 -0.00720 0.00313 -0.27596 -0.17507 15 1PY -0.11309 0.00825 -0.00499 -0.13042 0.48628 16 1PZ 0.25970 0.00856 -0.01795 -0.14437 -0.20262 17 5 H 1S 0.13066 -0.00642 -0.01165 -0.10768 0.13447 18 6 H 1S 0.13067 0.00642 -0.01165 0.10766 -0.13441 19 7 C 1S 0.00537 0.00984 -0.00042 -0.00023 -0.00457 20 1PX 0.01869 -0.02547 0.10639 0.02160 0.01261 21 1PY -0.00260 0.12894 0.01427 0.01567 0.02384 22 1PZ -0.01335 0.06666 0.06646 -0.00847 -0.00406 23 8 H 1S -0.00347 -0.06581 0.14797 0.00090 -0.00664 24 9 C 1S 0.00538 -0.00984 -0.00042 0.00022 0.00456 25 1PX 0.01872 0.02557 0.10636 -0.02160 -0.01262 26 1PY 0.00259 0.12894 -0.01442 0.01568 0.02386 27 1PZ -0.01336 -0.06657 0.06651 0.00846 0.00403 28 10 H 1S -0.00348 0.06595 0.14790 -0.00089 0.00662 29 11 H 1S -0.00470 0.14435 0.00270 0.00078 0.01743 30 12 H 1S -0.00470 -0.14434 0.00285 -0.00078 -0.01746 31 13 C 1S 0.00011 0.14768 -0.13347 0.01457 -0.01617 32 1PX 0.00533 0.02839 0.10864 -0.00318 0.00088 33 1PY 0.00057 0.60265 0.09741 0.00715 -0.01900 34 1PZ 0.00448 0.10840 0.40898 -0.01343 0.01150 35 14 H 1S -0.00262 0.03858 -0.11101 0.00020 -0.00327 36 15 H 1S -0.00277 0.06786 -0.10965 -0.00048 0.00335 37 16 C 1S 0.00012 -0.14780 -0.13332 -0.01457 0.01617 38 1PX 0.00533 -0.02821 0.10866 0.00319 -0.00087 39 1PY -0.00056 0.60258 -0.09809 0.00714 -0.01900 40 1PZ 0.00448 -0.10787 0.40906 0.01346 -0.01145 41 17 H 1S -0.00262 -0.03868 -0.11099 -0.00021 0.00324 42 18 H 1S -0.00277 -0.06799 -0.10957 0.00047 -0.00336 43 19 O 1S -0.02538 0.00023 0.00244 0.02541 0.02591 44 1PX 0.32079 0.00210 -0.00717 -0.28739 -0.16777 45 1PY 0.14900 -0.00094 -0.00007 0.02091 -0.09292 46 1PZ 0.23274 -0.00212 0.00147 -0.23110 -0.11922 47 20 O 1S -0.02545 -0.00023 0.00245 -0.02543 -0.02593 48 1PX 0.32083 -0.00212 -0.00720 0.28739 0.16780 49 1PY -0.14874 -0.00095 0.00008 0.02108 -0.09281 50 1PZ 0.23280 0.00211 0.00143 0.23107 0.11923 51 21 C 1S -0.25699 0.00003 0.03049 0.00002 0.00005 52 1PX 0.34772 0.00000 0.00258 -0.00002 0.00000 53 1PY 0.00016 0.00207 0.00003 -0.36506 -0.25741 54 1PZ 0.27895 0.00003 0.02428 0.00008 0.00008 55 22 H 1S -0.06628 -0.00004 -0.03554 -0.00003 -0.00007 56 23 H 1S -0.08993 -0.00002 -0.01694 0.00004 -0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 1 1 C 1S 0.00508 -0.02528 0.00153 0.00369 0.02889 2 1PX 0.04783 0.01223 -0.01990 0.00607 0.00729 3 1PY 0.01034 0.02854 -0.01494 0.00470 0.02628 4 1PZ 0.04070 -0.01970 -0.01707 0.02325 -0.03454 5 2 C 1S 0.03130 0.17596 -0.02103 -0.01077 0.30877 6 1PX 0.00442 0.11509 0.19571 -0.00413 -0.18064 7 1PY -0.03635 -0.13560 0.15529 0.01691 -0.21210 8 1PZ 0.01730 0.32017 0.19970 0.00331 -0.11326 9 3 C 1S 0.03143 -0.17598 0.02104 -0.01077 0.30871 10 1PX 0.00455 -0.11505 -0.19570 -0.00406 -0.18061 11 1PY 0.03644 -0.13552 0.15540 -0.01697 0.21209 12 1PZ 0.01763 -0.32017 -0.19968 0.00336 -0.11321 13 4 C 1S 0.00511 0.02529 -0.00155 0.00371 0.02888 14 1PX 0.04782 -0.01220 0.01992 0.00609 0.00733 15 1PY -0.01029 0.02853 -0.01491 -0.00471 -0.02632 16 1PZ 0.04066 0.01974 0.01712 0.02327 -0.03449 17 5 H 1S 0.03387 0.00189 -0.00463 0.01231 -0.05925 18 6 H 1S 0.03384 -0.00186 0.00469 0.01230 -0.05923 19 7 C 1S -0.02214 0.08067 -0.09324 0.01060 -0.16811 20 1PX -0.00872 0.09446 0.14019 0.00813 -0.26116 21 1PY -0.01273 -0.13666 0.53664 0.00540 -0.11083 22 1PZ -0.01066 0.03756 0.07874 0.00407 -0.25806 23 8 H 1S 0.01495 0.10617 -0.07529 -0.00471 -0.13721 24 9 C 1S -0.02207 -0.08066 0.09321 0.01056 -0.16806 25 1PX -0.00860 -0.09443 -0.14020 0.00818 -0.26112 26 1PY 0.01276 -0.13665 0.53667 -0.00558 0.11087 27 1PZ -0.01061 -0.03756 -0.07863 0.00409 -0.25802 28 10 H 1S 0.01502 -0.10614 0.07529 -0.00474 -0.13725 29 11 H 1S 0.01038 0.00201 0.16734 -0.00733 -0.02037 30 12 H 1S 0.01039 -0.00199 -0.16731 -0.00727 -0.02038 31 13 C 1S -0.05760 0.27265 -0.03016 0.01627 -0.05816 32 1PX -0.09063 -0.09640 -0.06508 0.05165 -0.13996 33 1PY 0.03133 0.15986 -0.14990 -0.00949 0.02726 34 1PZ 0.03438 -0.41107 -0.08430 -0.01297 0.14295 35 14 H 1S -0.04359 0.07207 -0.01844 0.03379 -0.15623 36 15 H 1S 0.10002 0.05184 0.06769 -0.05461 0.17874 37 16 C 1S -0.05746 -0.27268 0.03014 0.01629 -0.05820 38 1PX -0.09083 0.09632 0.06507 0.05167 -0.13999 39 1PY -0.03140 0.15975 -0.14993 0.00953 -0.02726 40 1PZ 0.03400 0.41112 0.08429 -0.01298 0.14300 41 17 H 1S -0.04354 -0.07214 0.01844 0.03379 -0.15626 42 18 H 1S 0.10018 -0.05174 -0.06768 -0.05463 0.17876 43 19 O 1S -0.03143 -0.00025 -0.00372 -0.00745 0.00261 44 1PX 0.04984 0.00675 0.01450 0.06634 0.00183 45 1PY -0.00662 -0.00506 0.00133 -0.00129 0.00426 46 1PZ 0.05715 -0.00273 0.00994 -0.04638 -0.00233 47 20 O 1S -0.03142 0.00022 0.00371 -0.00746 0.00261 48 1PX 0.04987 -0.00670 -0.01447 0.06629 0.00180 49 1PY 0.00664 -0.00505 0.00133 0.00131 -0.00425 50 1PZ 0.05715 0.00277 -0.00995 -0.04641 -0.00234 51 21 C 1S -0.48799 -0.00020 -0.00007 -0.11384 0.05443 52 1PX -0.20058 -0.00008 -0.00010 -0.48016 -0.00363 53 1PY -0.00012 0.00185 0.01686 0.00009 0.00004 54 1PZ -0.33593 -0.00014 0.00004 0.44835 0.08375 55 22 H 1S 0.60040 0.00025 0.00000 -0.37952 -0.12497 56 23 H 1S 0.40678 0.00016 0.00014 0.61692 -0.00825 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.03056 -0.29937 -0.11922 0.02607 0.05786 2 1PX 0.01383 0.04558 0.09098 -0.03658 -0.01148 3 1PY -0.02694 -0.27529 -0.34101 0.06159 0.06120 4 1PZ 0.01909 0.18576 0.31137 -0.03637 -0.03982 5 2 C 1S 0.17505 -0.02295 -0.06703 -0.33504 -0.16763 6 1PX -0.11656 -0.00416 0.02396 0.12706 -0.11203 7 1PY -0.05908 -0.10408 -0.02186 -0.00546 -0.31625 8 1PZ -0.00172 -0.01721 0.02747 0.12874 -0.00104 9 3 C 1S 0.17502 -0.02309 0.06708 0.33516 -0.16741 10 1PX -0.11656 -0.00409 -0.02395 -0.12700 -0.11209 11 1PY 0.05905 0.10413 -0.02183 -0.00557 0.31631 12 1PZ -0.00174 -0.01712 -0.02750 -0.12874 -0.00106 13 4 C 1S -0.03056 -0.29954 0.11882 -0.02614 0.05791 14 1PX 0.01383 0.04558 -0.09081 0.03659 -0.01149 15 1PY 0.02693 0.27569 -0.34073 0.06167 -0.06124 16 1PZ 0.01910 0.18614 -0.31108 0.03642 -0.03989 17 5 H 1S 0.05934 0.50077 0.49284 -0.08520 -0.10777 18 6 H 1S 0.05935 0.50138 -0.49219 0.08534 -0.10789 19 7 C 1S -0.04254 -0.04749 0.05177 0.41145 -0.17372 20 1PX -0.12529 -0.01530 0.02697 0.12979 0.04914 21 1PY -0.03202 -0.02180 0.00566 -0.04708 -0.09455 22 1PZ -0.14398 0.00545 0.02691 0.08496 0.05065 23 8 H 1S -0.11814 0.03730 -0.01897 -0.18679 0.22844 24 9 C 1S -0.04254 -0.04739 -0.05179 -0.41132 -0.17401 25 1PX -0.12528 -0.01524 -0.02701 -0.12987 0.04901 26 1PY 0.03202 0.02171 0.00568 -0.04714 0.09441 27 1PZ -0.14397 0.00549 -0.02692 -0.08507 0.05056 28 10 H 1S -0.11816 0.03724 0.01895 0.18656 0.22848 29 11 H 1S -0.06439 0.10242 -0.05970 -0.25959 0.41758 30 12 H 1S -0.06439 0.10230 0.05968 0.25938 0.41771 31 13 C 1S -0.06150 -0.02222 -0.00189 -0.08798 -0.12990 32 1PX 0.38352 -0.04423 -0.01785 -0.08852 0.04488 33 1PY 0.03417 0.00033 0.01899 0.01884 0.04127 34 1PZ -0.05100 0.01765 0.00394 0.06453 -0.09302 35 14 H 1S 0.35507 -0.02562 -0.00718 -0.03104 0.17563 36 15 H 1S -0.30651 0.05255 0.02906 0.14680 0.08196 37 16 C 1S -0.06154 -0.02223 0.00190 0.08805 -0.12986 38 1PX 0.38357 -0.04427 0.01778 0.08845 0.04506 39 1PY -0.03419 -0.00037 0.01900 0.01887 -0.04124 40 1PZ -0.05098 0.01765 -0.00388 -0.06444 -0.09313 41 17 H 1S 0.35511 -0.02563 0.00710 0.03089 0.17578 42 18 H 1S -0.30653 0.05261 -0.02900 -0.14681 0.08178 43 19 O 1S -0.00321 -0.00214 0.02447 -0.00472 0.00109 44 1PX -0.01073 -0.05548 -0.00733 -0.00393 0.01491 45 1PY -0.01181 -0.04695 0.05370 -0.01103 0.01363 46 1PZ 0.01089 -0.06295 0.02681 -0.00334 0.00598 47 20 O 1S -0.00320 -0.00211 -0.02447 0.00471 0.00108 48 1PX -0.01074 -0.05553 0.00723 0.00393 0.01492 49 1PY 0.01181 0.04686 0.05376 -0.01101 -0.01362 50 1PZ 0.01087 -0.06293 -0.02692 0.00334 0.00599 51 21 C 1S -0.04667 0.07710 0.00005 -0.00002 0.00083 52 1PX 0.00437 -0.02588 -0.00002 0.00000 0.01174 53 1PY -0.00002 -0.00003 0.05830 -0.01136 0.00001 54 1PZ -0.09273 -0.00563 -0.00002 -0.00003 0.02578 55 22 H 1S 0.13192 -0.04745 -0.00002 0.00005 -0.03077 56 23 H 1S 0.00033 -0.02408 -0.00002 0.00001 -0.00365 51 52 53 54 55 V V V V V Eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.00291 -0.01427 -0.00691 -0.00474 0.00407 2 1PX 0.00100 0.00286 0.01419 -0.01213 0.00100 3 1PY -0.00076 -0.01270 -0.02186 0.00371 -0.01157 4 1PZ -0.00156 0.00163 0.00438 -0.00307 0.00904 5 2 C 1S -0.09369 0.18442 0.18516 -0.09375 -0.00775 6 1PX 0.07723 -0.02559 0.05282 0.08331 0.07861 7 1PY -0.05234 0.20398 0.20886 0.04544 0.32547 8 1PZ 0.00141 -0.03749 0.03997 0.08576 -0.03281 9 3 C 1S 0.09361 0.18472 -0.18496 0.09369 0.00786 10 1PX -0.07728 -0.02561 -0.05275 -0.08322 -0.07888 11 1PY -0.05223 -0.20420 0.20865 0.04551 0.32541 12 1PZ -0.00142 -0.03753 -0.03985 -0.08564 0.03242 13 4 C 1S 0.00293 -0.01429 0.00690 0.00475 -0.00404 14 1PX -0.00101 0.00289 -0.01419 0.01213 -0.00097 15 1PY -0.00078 0.01274 -0.02186 0.00370 -0.01159 16 1PZ 0.00156 0.00166 -0.00439 0.00306 -0.00902 17 5 H 1S -0.00178 0.01982 0.02896 -0.00350 0.00982 18 6 H 1S 0.00176 0.01989 -0.02896 0.00349 -0.00985 19 7 C 1S 0.04182 -0.20596 0.31078 0.03031 0.08627 20 1PX 0.00140 0.08902 -0.15958 0.15225 0.20062 21 1PY 0.09055 -0.17994 -0.10872 -0.02315 -0.25361 22 1PZ 0.01829 0.10959 -0.19181 0.14800 0.24514 23 8 H 1S -0.06351 0.33026 -0.35418 0.14219 0.27521 24 9 C 1S -0.04184 -0.20567 -0.31088 -0.03010 -0.08679 25 1PX -0.00138 0.08877 0.15966 -0.15230 -0.20058 26 1PY 0.09056 0.18004 -0.10868 -0.02327 -0.25313 27 1PZ -0.01827 0.10935 0.19186 -0.14810 -0.24505 28 10 H 1S 0.06354 0.32985 0.35439 -0.14248 -0.27460 29 11 H 1S -0.10283 -0.30109 0.29236 -0.01172 0.25915 30 12 H 1S 0.10298 -0.30072 -0.29270 0.01179 -0.25927 31 13 C 1S -0.07007 -0.17830 0.07961 0.34684 -0.20231 32 1PX 0.43294 -0.02845 0.05007 0.12563 0.04775 33 1PY 0.01646 0.11692 -0.09665 -0.06356 -0.05423 34 1PZ -0.14262 -0.10102 -0.01070 0.21317 -0.00584 35 14 H 1S 0.40623 0.17552 -0.04256 -0.27855 0.13832 36 15 H 1S -0.28222 0.19459 -0.11900 -0.37967 0.07784 37 16 C 1S 0.07002 -0.17832 -0.08003 -0.34694 0.20311 38 1PX -0.43287 -0.02846 -0.05014 -0.12566 -0.04759 39 1PY 0.01646 -0.11679 -0.09691 -0.06356 -0.05376 40 1PZ 0.14257 -0.10113 0.01051 -0.21320 0.00606 41 17 H 1S -0.40612 0.17555 0.04292 0.27861 -0.13892 42 18 H 1S 0.28220 0.19457 0.11941 0.37976 -0.07861 43 19 O 1S 0.00009 0.00125 0.00094 -0.00095 0.00029 44 1PX -0.00271 -0.00202 0.00144 -0.00702 0.00113 45 1PY -0.00380 -0.00067 0.00269 -0.00713 0.00349 46 1PZ 0.00369 -0.00979 0.00165 0.01179 -0.00202 47 20 O 1S -0.00009 0.00125 -0.00093 0.00096 -0.00030 48 1PX 0.00272 -0.00202 -0.00144 0.00702 -0.00113 49 1PY -0.00380 0.00067 0.00269 -0.00713 0.00350 50 1PZ -0.00369 -0.00978 -0.00166 -0.01180 0.00206 51 21 C 1S 0.00002 0.02497 0.00003 0.00003 -0.00004 52 1PX 0.00000 0.00724 0.00001 0.00001 -0.00002 53 1PY -0.00717 0.00001 0.00113 -0.01216 0.00394 54 1PZ 0.00003 0.02461 0.00004 0.00004 -0.00005 55 22 H 1S -0.00005 -0.05203 -0.00007 -0.00008 0.00011 56 23 H 1S -0.00001 -0.01282 -0.00002 -0.00001 0.00002 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.00726 2 1PX 0.00837 3 1PY 0.00432 4 1PZ 0.00739 5 2 C 1S 0.02708 6 1PX -0.12059 7 1PY 0.00227 8 1PZ -0.17835 9 3 C 1S 0.02703 10 1PX -0.12049 11 1PY -0.00287 12 1PZ -0.17852 13 4 C 1S 0.00729 14 1PX 0.00838 15 1PY -0.00430 16 1PZ 0.00743 17 5 H 1S -0.00404 18 6 H 1S -0.00402 19 7 C 1S -0.21734 20 1PX 0.02895 21 1PY -0.17116 22 1PZ 0.06958 23 8 H 1S 0.26455 24 9 C 1S -0.21739 25 1PX 0.02946 26 1PY 0.17169 27 1PZ 0.07026 28 10 H 1S 0.26540 29 11 H 1S -0.01494 30 12 H 1S -0.01445 31 13 C 1S 0.31663 32 1PX 0.06472 33 1PY -0.18801 34 1PZ 0.08953 35 14 H 1S -0.23695 36 15 H 1S -0.30385 37 16 C 1S 0.31589 38 1PX 0.06473 39 1PY 0.18802 40 1PZ 0.08944 41 17 H 1S -0.23644 42 18 H 1S -0.30336 43 19 O 1S -0.00268 44 1PX -0.00289 45 1PY -0.00667 46 1PZ 0.01519 47 20 O 1S -0.00268 48 1PX -0.00288 49 1PY 0.00666 50 1PZ 0.01517 51 21 C 1S -0.02698 52 1PX -0.01300 53 1PY -0.00002 54 1PZ -0.03743 55 22 H 1S 0.07149 56 23 H 1S 0.01445 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13192 2 1PX -0.11102 0.90471 3 1PY 0.02420 -0.08907 0.97691 4 1PZ -0.08046 -0.12011 -0.05751 0.97952 5 2 C 1S 0.02824 -0.10310 0.02270 0.09722 1.12206 6 1PX 0.12776 -0.30552 0.08388 0.28094 0.02739 7 1PY -0.05797 0.13207 -0.01963 -0.09983 0.05339 8 1PZ -0.07251 0.20622 -0.04759 -0.15721 -0.00846 9 3 C 1S -0.00494 0.01442 -0.00183 -0.01652 -0.03743 10 1PX -0.00386 -0.00522 0.01621 -0.01288 -0.03738 11 1PY -0.00752 -0.00723 0.01069 -0.00106 -0.03310 12 1PZ 0.00192 0.00491 -0.01219 0.00680 0.01588 13 4 C 1S 0.32750 -0.07615 -0.48900 0.05404 -0.00493 14 1PX -0.07621 0.43209 -0.03156 -0.26100 0.01442 15 1PY 0.48903 0.03169 -0.61495 -0.08230 0.00182 16 1PZ 0.05388 -0.26099 0.08249 0.38906 -0.01651 17 5 H 1S 0.61663 -0.19837 0.50303 -0.51564 -0.00254 18 6 H 1S -0.04414 0.00491 0.02909 -0.03924 0.01300 19 7 C 1S -0.00879 -0.00209 -0.00666 -0.00463 0.29511 20 1PX -0.01217 -0.01336 -0.02096 0.00554 0.37195 21 1PY -0.00135 -0.00047 0.00158 0.00054 0.21990 22 1PZ 0.00840 0.01362 0.01291 -0.02059 0.25788 23 8 H 1S 0.00694 -0.02073 0.00250 0.01829 -0.02060 24 9 C 1S -0.00698 0.01118 -0.00157 -0.01045 0.00142 25 1PX -0.05389 0.15568 -0.03156 -0.14883 -0.00026 26 1PY -0.00764 0.01677 -0.00529 -0.01994 -0.00290 27 1PZ 0.04425 -0.12992 0.02765 0.12507 -0.00484 28 10 H 1S 0.00332 -0.00636 -0.00044 0.00322 0.03788 29 11 H 1S 0.00775 0.01191 -0.01312 -0.00989 0.01632 30 12 H 1S -0.00364 0.00917 0.00414 0.00258 0.56745 31 13 C 1S -0.01114 0.02329 -0.00298 -0.02215 0.00229 32 1PX 0.00253 -0.00722 -0.00156 0.00734 0.00480 33 1PY -0.00280 0.00836 -0.00275 -0.00172 -0.00146 34 1PZ 0.01212 -0.03738 0.00717 0.03185 0.00191 35 14 H 1S 0.00512 -0.01081 0.00232 0.00882 0.01363 36 15 H 1S 0.00260 -0.00177 -0.00238 0.00347 0.02400 37 16 C 1S -0.00142 0.00777 0.00003 -0.00079 0.22988 38 1PX -0.00716 0.02715 -0.00535 -0.00661 -0.11860 39 1PY 0.00161 -0.00073 0.00444 -0.00132 0.15996 40 1PZ -0.00403 -0.01305 0.00080 0.00005 -0.44242 41 17 H 1S 0.01717 -0.04753 0.00801 0.03817 -0.00337 42 18 H 1S -0.00346 0.02837 -0.00223 -0.01369 -0.00544 43 19 O 1S 0.01730 -0.02825 -0.03360 -0.02518 0.00074 44 1PX 0.01368 -0.11773 -0.02165 0.06202 -0.00474 45 1PY -0.06931 -0.01211 0.03913 -0.02160 0.00137 46 1PZ -0.02908 0.06668 -0.05432 -0.11451 -0.00091 47 20 O 1S 0.08771 0.22710 0.09782 0.17646 -0.00261 48 1PX -0.32833 -0.32207 -0.23352 -0.45396 0.02809 49 1PY -0.16237 -0.27090 0.02724 -0.20093 -0.00071 50 1PZ -0.20582 -0.43373 -0.14033 -0.10497 -0.02868 51 21 C 1S 0.02066 0.02163 0.05151 0.03385 0.00191 52 1PX -0.00151 0.01414 -0.02558 0.00024 -0.00232 53 1PY 0.04165 -0.04743 -0.01975 -0.05640 0.00321 54 1PZ -0.00457 0.01912 -0.02518 -0.01090 -0.00205 55 22 H 1S 0.02508 0.03182 0.00864 0.02727 0.00266 56 23 H 1S 0.02861 0.04288 0.00942 0.02796 -0.00319 6 7 8 9 10 6 1PX 0.94923 7 1PY 0.01402 1.04517 8 1PZ 0.00950 -0.00913 0.96440 9 3 C 1S -0.03738 0.03311 0.01589 1.12205 10 1PX -0.21322 0.07489 0.12320 0.02737 0.94917 11 1PY -0.07489 0.03495 0.04532 -0.05338 -0.01403 12 1PZ 0.12316 -0.04530 -0.12709 -0.00846 0.00952 13 4 C 1S -0.00384 0.00751 0.00191 0.02826 0.12782 14 1PX -0.00519 0.00719 0.00488 -0.10315 -0.30561 15 1PY -0.01622 0.01069 0.01220 -0.02270 -0.08390 16 1PZ -0.01288 0.00107 0.00681 0.09723 0.28094 17 5 H 1S -0.00778 0.00832 -0.00335 0.01299 0.04384 18 6 H 1S 0.04386 -0.01865 -0.02667 -0.00255 -0.00777 19 7 C 1S -0.34403 -0.23385 -0.26484 0.00142 0.00388 20 1PX 0.13056 -0.33890 -0.51634 -0.00025 -0.00792 21 1PY -0.30433 -0.04031 -0.16705 0.00289 -0.02124 22 1PZ -0.62484 -0.10224 0.09004 -0.00484 0.03309 23 8 H 1S 0.00938 0.01513 0.01077 0.03788 -0.06153 24 9 C 1S 0.00388 0.00607 -0.00256 0.29511 -0.34400 25 1PX -0.00795 -0.01197 0.01449 0.37195 0.13060 26 1PY 0.02124 0.00813 0.00675 -0.21997 0.30446 27 1PZ 0.03312 -0.01240 -0.01370 0.25783 -0.62474 28 10 H 1S -0.06153 -0.02113 -0.02204 -0.02059 0.00937 29 11 H 1S 0.01375 -0.01227 -0.00621 0.56743 0.11245 30 12 H 1S 0.11254 0.79219 -0.06927 0.01632 0.01374 31 13 C 1S 0.00074 0.00639 0.00161 0.22988 0.12799 32 1PX 0.01766 -0.00324 -0.00898 -0.11860 0.06886 33 1PY 0.00632 0.01294 -0.02282 -0.15986 -0.05158 34 1PZ -0.01004 0.01534 0.01813 -0.44246 -0.23519 35 14 H 1S -0.02253 -0.00065 0.05127 -0.00337 -0.03831 36 15 H 1S 0.02092 -0.01947 0.02003 -0.00544 0.01534 37 16 C 1S 0.12800 -0.19613 0.35814 0.00229 0.00074 38 1PX 0.06886 0.06798 -0.19570 0.00480 0.01766 39 1PY 0.05163 -0.02011 0.26375 0.00146 -0.00632 40 1PZ -0.23520 0.31030 -0.51480 0.00191 -0.01005 41 17 H 1S -0.03831 0.01367 0.02067 0.01363 -0.02254 42 18 H 1S 0.01534 0.00245 -0.00422 0.02400 0.02092 43 19 O 1S 0.00379 -0.00148 -0.00226 -0.00260 -0.00406 44 1PX -0.01078 0.00625 0.00979 0.02809 0.06428 45 1PY 0.00904 -0.00509 -0.00619 0.00071 -0.00809 46 1PZ -0.01454 0.00884 0.00922 -0.02868 -0.07944 47 20 O 1S -0.00406 -0.00315 -0.00265 0.00075 0.00381 48 1PX 0.06427 -0.02178 -0.03693 -0.00475 -0.01079 49 1PY 0.00809 -0.00003 0.00445 -0.00137 -0.00907 50 1PZ -0.07944 0.03379 0.05581 -0.00091 -0.01456 51 21 C 1S 0.01021 -0.00350 -0.00523 0.00191 0.01021 52 1PX -0.01026 0.00321 0.00503 -0.00232 -0.01026 53 1PY 0.01312 -0.00146 -0.00333 -0.00321 -0.01313 54 1PZ -0.01095 0.00280 0.00577 -0.00204 -0.01095 55 22 H 1S 0.01061 -0.00516 -0.00843 0.00266 0.01061 56 23 H 1S -0.00998 0.00284 0.00586 -0.00319 -0.00998 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00914 0.96439 13 4 C 1S 0.05799 -0.07252 1.13192 14 1PX -0.13209 0.20621 -0.11102 0.90472 15 1PY -0.01963 0.04759 -0.02426 0.08904 0.97697 16 1PZ 0.09981 -0.15714 -0.08044 -0.12021 0.05748 17 5 H 1S 0.01864 -0.02665 -0.04414 0.00489 -0.02911 18 6 H 1S -0.00832 -0.00335 0.61663 -0.19815 -0.50317 19 7 C 1S -0.00607 -0.00256 -0.00697 0.01119 0.00157 20 1PX 0.01197 0.01448 -0.05388 0.15565 0.03156 21 1PY 0.00812 -0.00675 0.00763 -0.01674 -0.00528 22 1PZ 0.01240 -0.01369 0.04424 -0.12989 -0.02764 23 8 H 1S 0.02114 -0.02204 0.00332 -0.00636 0.00044 24 9 C 1S 0.23393 -0.26481 -0.00878 -0.00208 0.00666 25 1PX 0.33899 -0.51625 -0.01220 -0.01332 0.02099 26 1PY -0.04041 0.16706 0.00134 0.00048 0.00158 27 1PZ 0.10226 0.09006 0.00841 0.01359 -0.01292 28 10 H 1S -0.01513 0.01076 0.00695 -0.02074 -0.00250 29 11 H 1S -0.79220 -0.06941 -0.00364 0.00915 -0.00414 30 12 H 1S 0.01227 -0.00620 0.00775 0.01188 0.01312 31 13 C 1S 0.19603 0.35818 -0.00142 0.00777 -0.00003 32 1PX -0.06795 -0.19573 -0.00716 0.02715 0.00535 33 1PY -0.01998 -0.26363 -0.00161 0.00072 0.00444 34 1PZ -0.31017 -0.51495 -0.00403 -0.01305 -0.00081 35 14 H 1S -0.01367 0.02066 0.01718 -0.04754 -0.00802 36 15 H 1S -0.00245 -0.00422 -0.00346 0.02838 0.00222 37 16 C 1S -0.00639 0.00161 -0.01114 0.02328 0.00298 38 1PX 0.00324 -0.00898 0.00253 -0.00722 0.00157 39 1PY 0.01293 0.02282 0.00280 -0.00836 -0.00276 40 1PZ -0.01534 0.01813 0.01212 -0.03736 -0.00717 41 17 H 1S 0.00064 0.05127 0.00512 -0.01080 -0.00233 42 18 H 1S 0.01946 0.02003 0.00260 -0.00177 0.00238 43 19 O 1S 0.00315 -0.00266 0.08770 0.22710 -0.09772 44 1PX 0.02178 -0.03691 -0.32835 -0.32218 0.23331 45 1PY -0.00004 -0.00444 0.16221 0.27067 0.02744 46 1PZ -0.03378 0.05580 -0.20587 -0.43380 0.14021 47 20 O 1S 0.00149 -0.00227 0.01730 -0.02826 0.03360 48 1PX -0.00626 0.00980 0.01367 -0.11774 0.02164 49 1PY -0.00511 0.00620 0.06931 0.01212 0.03917 50 1PZ -0.00885 0.00923 -0.02911 0.06670 0.05430 51 21 C 1S 0.00351 -0.00523 0.02066 0.02163 -0.05150 52 1PX -0.00321 0.00503 -0.00150 0.01413 0.02558 53 1PY -0.00147 0.00334 -0.04165 0.04745 -0.01973 54 1PZ -0.00280 0.00577 -0.00455 0.01910 0.02519 55 22 H 1S 0.00516 -0.00843 0.02508 0.03181 -0.00862 56 23 H 1S -0.00284 0.00586 0.02861 0.04289 -0.00941 16 17 18 19 20 16 1PZ 0.97950 17 5 H 1S -0.03922 0.82325 18 6 H 1S -0.51558 0.01555 0.82325 19 7 C 1S -0.01045 0.00219 0.00089 1.10313 20 1PX -0.14878 -0.03703 0.01571 -0.04832 1.02334 21 1PY 0.01991 0.00786 -0.00222 0.03877 -0.02677 22 1PZ 0.12502 0.03169 -0.01509 -0.03295 -0.00958 23 8 H 1S 0.00322 0.00613 0.00374 0.57342 -0.42923 24 9 C 1S -0.00464 0.00088 0.00218 0.28542 -0.02250 25 1PX 0.00548 0.01570 -0.03706 -0.02248 0.37315 26 1PY -0.00053 0.00222 -0.00787 0.48681 -0.02440 27 1PZ -0.02056 -0.01508 0.03172 0.02331 -0.25368 28 10 H 1S 0.01829 0.00375 0.00612 -0.01553 0.00488 29 11 H 1S 0.00259 -0.00175 0.01056 0.04534 -0.00315 30 12 H 1S -0.00987 0.01055 -0.00175 -0.01938 -0.02774 31 13 C 1S -0.00079 0.00568 -0.00003 -0.02067 -0.00076 32 1PX -0.00659 -0.00183 -0.00164 0.00382 -0.01312 33 1PY 0.00132 0.00164 -0.00108 -0.01016 -0.04404 34 1PZ 0.00005 -0.00434 0.00179 0.01843 -0.02928 35 14 H 1S 0.03816 0.00381 -0.00155 0.00465 -0.00351 36 15 H 1S -0.01367 -0.00208 0.00657 0.00509 0.00065 37 16 C 1S -0.02214 -0.00003 0.00568 -0.00117 -0.00311 38 1PX 0.00733 -0.00163 -0.00183 0.01311 -0.01250 39 1PY 0.00172 0.00108 -0.00164 0.00123 -0.00313 40 1PZ 0.03184 0.00179 -0.00434 0.00670 0.05210 41 17 H 1S 0.00881 -0.00156 0.00381 0.00194 0.06642 42 18 H 1S 0.00347 0.00657 -0.00209 0.03663 0.00490 43 19 O 1S 0.17649 0.02250 -0.00951 -0.00017 0.00317 44 1PX -0.45407 -0.05539 0.00493 -0.00493 -0.05577 45 1PY 0.20080 0.04225 -0.04044 0.00121 0.00862 46 1PZ -0.10516 -0.01227 0.02735 0.00053 0.04974 47 20 O 1S -0.02518 -0.00951 0.02249 0.00434 0.00422 48 1PX 0.06200 0.00492 -0.05538 -0.00960 0.01414 49 1PY 0.02157 0.04045 -0.04226 -0.00458 -0.00214 50 1PZ -0.11455 0.02733 -0.01223 -0.00306 -0.01084 51 21 C 1S 0.03386 0.04573 0.04573 -0.00175 -0.00758 52 1PX 0.00023 -0.04742 -0.04740 0.00196 0.00839 53 1PY 0.05641 0.07367 -0.07368 -0.00347 0.00163 54 1PZ -0.01092 -0.03654 -0.03650 0.00051 0.00894 55 22 H 1S 0.02728 -0.00598 -0.00598 0.00034 -0.00521 56 23 H 1S 0.02797 0.00121 0.00121 0.00226 0.00786 21 22 23 24 25 21 1PY 1.00410 22 1PZ -0.01640 1.07073 23 8 H 1S 0.39982 -0.53911 0.85787 24 9 C 1S -0.48681 0.02320 -0.01553 1.10312 25 1PX 0.02443 -0.25366 0.00487 -0.04832 1.02341 26 1PY -0.64926 0.00717 -0.01930 -0.03876 0.02678 27 1PZ -0.00739 0.33123 -0.00404 -0.03297 -0.00962 28 10 H 1S 0.01929 -0.00404 -0.01407 0.57343 -0.42925 29 11 H 1S -0.06535 0.00570 -0.01271 -0.01937 -0.02774 30 12 H 1S -0.00939 -0.00572 -0.01365 0.04534 -0.00316 31 13 C 1S 0.00943 -0.01631 0.00816 -0.00117 -0.00311 32 1PX -0.00175 0.01039 0.00080 0.01311 -0.01249 33 1PY -0.00829 0.01894 0.00362 -0.00123 0.00312 34 1PZ -0.01935 0.03145 -0.00667 0.00670 0.05209 35 14 H 1S -0.00171 0.00866 0.00061 0.00194 0.06642 36 15 H 1S -0.00214 0.00025 0.00792 0.03663 0.00490 37 16 C 1S 0.00235 -0.01369 0.03884 -0.02067 -0.00076 38 1PX 0.01635 0.02973 -0.01765 0.00382 -0.01312 39 1PY 0.00458 -0.01468 0.02186 0.01016 0.04404 40 1PZ 0.00437 -0.00759 -0.06698 0.01843 -0.02927 41 17 H 1S -0.00547 -0.05365 -0.00055 0.00465 -0.00351 42 18 H 1S 0.02868 0.05463 -0.00875 0.00509 0.00065 43 19 O 1S -0.00117 -0.00367 0.00067 0.00434 0.00423 44 1PX 0.00661 0.04616 -0.00020 -0.00961 0.01410 45 1PY -0.00161 -0.00744 0.00045 0.00458 0.00216 46 1PZ -0.00468 -0.04290 -0.00185 -0.00306 -0.01084 47 20 O 1S 0.00182 0.00187 -0.00014 -0.00017 0.00317 48 1PX -0.00543 -0.02471 0.00452 -0.00493 -0.05579 49 1PY -0.00298 -0.00376 0.00037 -0.00121 -0.00862 50 1PZ -0.00115 0.00873 -0.00571 0.00052 0.04976 51 21 C 1S -0.00074 0.00389 0.00062 -0.00174 -0.00758 52 1PX 0.00044 -0.00496 -0.00045 0.00196 0.00839 53 1PY -0.00264 -0.00696 0.00124 0.00347 -0.00161 54 1PZ -0.00053 -0.00737 -0.00037 0.00051 0.00895 55 22 H 1S 0.00102 0.00494 0.00087 0.00034 -0.00521 56 23 H 1S 0.00005 -0.00398 -0.00077 0.00226 0.00786 26 27 28 29 30 26 1PY 1.00410 27 1PZ 0.01638 1.07079 28 10 H 1S -0.39967 -0.53919 0.85786 29 11 H 1S 0.00939 -0.00572 -0.01365 0.87018 30 12 H 1S 0.06534 0.00573 -0.01271 0.00758 0.87017 31 13 C 1S -0.00234 -0.01370 0.03884 -0.02141 0.03418 32 1PX -0.01635 0.02973 -0.01765 0.00547 -0.00205 33 1PY 0.00458 0.01468 -0.02184 0.00490 0.06295 34 1PZ -0.00437 -0.00757 -0.06698 0.02920 -0.00350 35 14 H 1S 0.00548 -0.05364 -0.00055 0.00526 -0.00390 36 15 H 1S -0.02869 0.05462 -0.00875 -0.00556 -0.00726 37 16 C 1S -0.00943 -0.01631 0.00816 0.03418 -0.02141 38 1PX 0.00174 0.01039 0.00080 -0.00206 0.00547 39 1PY -0.00829 -0.01894 -0.00361 -0.06295 -0.00490 40 1PZ 0.01934 0.03145 -0.00668 -0.00352 0.02920 41 17 H 1S 0.00170 0.00866 0.00061 -0.00391 0.00527 42 18 H 1S 0.00214 0.00025 0.00792 -0.00726 -0.00556 43 19 O 1S -0.00182 0.00186 -0.00014 -0.00007 0.00005 44 1PX 0.00544 -0.02468 0.00453 -0.00029 -0.00124 45 1PY -0.00299 0.00375 -0.00037 -0.00324 -0.00146 46 1PZ 0.00115 0.00872 -0.00571 0.00511 0.00651 47 20 O 1S 0.00117 -0.00367 0.00067 0.00005 -0.00007 48 1PX -0.00663 0.04618 -0.00020 -0.00125 -0.00029 49 1PY -0.00162 0.00744 -0.00045 0.00146 0.00325 50 1PZ 0.00469 -0.04292 -0.00185 0.00651 0.00512 51 21 C 1S 0.00074 0.00390 0.00062 -0.00056 -0.00056 52 1PX -0.00044 -0.00497 -0.00044 0.00068 0.00068 53 1PY -0.00264 0.00695 -0.00124 -0.00130 0.00131 54 1PZ 0.00053 -0.00738 -0.00037 0.00142 0.00141 55 22 H 1S -0.00102 0.00494 0.00087 -0.00090 -0.00090 56 23 H 1S -0.00005 -0.00399 -0.00077 0.00040 0.00040 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.01597 1.14046 33 1PY -0.02326 -0.01135 0.99973 34 1PZ 0.04286 -0.02555 -0.02742 1.03230 35 14 H 1S 0.50597 -0.56706 -0.25925 0.56180 0.86220 36 15 H 1S 0.50772 0.76616 -0.27684 0.21019 0.01942 37 16 C 1S 0.20129 -0.00464 0.43896 -0.02452 -0.00504 38 1PX -0.00468 0.06480 -0.00149 0.00805 0.01063 39 1PY -0.43895 0.00140 -0.74527 0.01310 0.00339 40 1PZ -0.02461 0.00805 -0.01328 0.08796 0.00072 41 17 H 1S -0.00504 0.01063 -0.00339 0.00072 -0.03116 42 18 H 1S -0.00657 -0.00729 -0.00897 0.00710 0.04154 43 19 O 1S -0.00725 -0.00939 0.00300 0.00084 0.00355 44 1PX 0.01555 0.00534 -0.00613 -0.00131 -0.00166 45 1PY -0.00574 -0.00645 0.00330 0.00430 0.00594 46 1PZ -0.01091 -0.00605 0.00669 -0.01158 -0.00796 47 20 O 1S 0.00040 -0.00049 -0.00040 -0.00050 -0.00017 48 1PX -0.00596 0.00485 -0.00035 0.01136 -0.00052 49 1PY 0.00023 0.00174 0.00130 0.00188 -0.00181 50 1PZ 0.00980 0.00230 0.00197 -0.01322 -0.00596 51 21 C 1S -0.00963 -0.01288 0.00304 -0.00322 0.00357 52 1PX 0.00115 -0.00222 -0.00104 0.00238 -0.00137 53 1PY -0.00346 -0.00504 0.00144 0.00377 0.00175 54 1PZ -0.01314 -0.02181 0.00821 -0.00690 0.00128 55 22 H 1S -0.00254 0.00466 0.00134 0.00185 0.00225 56 23 H 1S 0.00445 0.00639 0.00004 -0.00054 -0.00267 36 37 38 39 40 36 15 H 1S 0.85745 37 16 C 1S -0.00657 1.08577 38 1PX -0.00728 0.01597 1.14044 39 1PY 0.00897 0.02325 0.01134 0.99972 40 1PZ 0.00710 0.04286 -0.02556 0.02742 1.03231 41 17 H 1S 0.04154 0.50596 -0.56703 0.25919 0.56186 42 18 H 1S -0.02546 0.50772 0.76619 0.27672 0.21025 43 19 O 1S 0.00301 0.00040 -0.00048 0.00040 -0.00050 44 1PX -0.01909 -0.00596 0.00484 0.00035 0.01136 45 1PY -0.00846 -0.00022 -0.00174 0.00130 -0.00188 46 1PZ 0.03154 0.00980 0.00230 -0.00197 -0.01321 47 20 O 1S 0.00052 -0.00725 -0.00938 -0.00299 0.00084 48 1PX 0.00190 0.01554 0.00532 0.00612 -0.00131 49 1PY 0.00084 0.00574 0.00645 0.00330 -0.00430 50 1PZ 0.00093 -0.01090 -0.00603 -0.00668 -0.01157 51 21 C 1S 0.00385 -0.00965 -0.01291 -0.00305 -0.00323 52 1PX -0.01132 0.00115 -0.00221 0.00104 0.00238 53 1PY -0.00911 0.00345 0.00502 0.00143 -0.00378 54 1PZ 0.00493 -0.01315 -0.02183 -0.00822 -0.00690 55 22 H 1S 0.02833 -0.00254 0.00466 -0.00134 0.00185 56 23 H 1S 0.00325 0.00446 0.00640 -0.00004 -0.00053 41 42 43 44 45 41 17 H 1S 0.86220 42 18 H 1S 0.01942 0.85747 43 19 O 1S -0.00017 0.00052 1.85706 44 1PX -0.00052 0.00190 0.08213 1.48808 45 1PY 0.00181 -0.00084 -0.25325 -0.02239 1.39667 46 1PZ -0.00596 0.00093 0.04474 -0.31815 -0.04715 47 20 O 1S 0.00355 0.00301 0.02580 0.03795 -0.00413 48 1PX -0.00166 -0.01907 0.03795 0.00069 0.01781 49 1PY -0.00594 0.00845 0.00414 -0.01785 0.16260 50 1PZ -0.00796 0.03151 0.03862 -0.03035 0.02772 51 21 C 1S 0.00357 0.00384 0.06170 0.15776 0.34085 52 1PX -0.00137 -0.01133 -0.11828 -0.05791 -0.39631 53 1PY -0.00175 0.00911 -0.24039 -0.30137 -0.45993 54 1PZ 0.00129 0.00493 -0.09814 -0.13784 -0.32898 55 22 H 1S 0.00224 0.02838 0.00237 0.05190 -0.04111 56 23 H 1S -0.00268 0.00325 -0.00022 -0.04509 -0.04355 46 47 48 49 50 46 1PZ 1.68403 47 20 O 1S 0.03862 1.85707 48 1PX -0.03034 0.08209 1.48805 49 1PY -0.02779 0.25327 0.02230 1.39671 50 1PZ 0.01463 0.04467 -0.31815 0.04717 1.68399 51 21 C 1S 0.12862 0.06169 0.15783 -0.34074 0.12871 52 1PX -0.13400 -0.11831 -0.05806 0.39631 -0.13417 53 1PY -0.28020 0.24031 0.30141 -0.45962 0.28031 54 1PZ -0.00479 -0.09822 -0.13802 0.32911 -0.00502 55 22 H 1S -0.06859 0.00237 0.05188 0.04110 -0.06859 56 23 H 1S 0.06223 -0.00021 -0.04509 0.04356 0.06221 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.10616 0.96805 53 1PY 0.00003 0.00001 0.68994 54 1PZ 0.08698 -0.10469 0.00005 1.00710 55 22 H 1S 0.56165 -0.13702 0.00015 0.78857 0.87622 56 23 H 1S 0.55888 0.75246 0.00002 -0.28024 -0.05663 56 56 23 H 1S 0.87184 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13192 2 1PX 0.00000 0.90471 3 1PY 0.00000 0.00000 0.97691 4 1PZ 0.00000 0.00000 0.00000 0.97952 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12206 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94923 7 1PY 0.00000 1.04517 8 1PZ 0.00000 0.00000 0.96440 9 3 C 1S 0.00000 0.00000 0.00000 1.12205 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94917 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00000 0.96439 13 4 C 1S 0.00000 0.00000 1.13192 14 1PX 0.00000 0.00000 0.00000 0.90472 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97697 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97950 17 5 H 1S 0.00000 0.82325 18 6 H 1S 0.00000 0.00000 0.82325 19 7 C 1S 0.00000 0.00000 0.00000 1.10313 20 1PX 0.00000 0.00000 0.00000 0.00000 1.02334 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00410 22 1PZ 0.00000 1.07073 23 8 H 1S 0.00000 0.00000 0.85787 24 9 C 1S 0.00000 0.00000 0.00000 1.10312 25 1PX 0.00000 0.00000 0.00000 0.00000 1.02341 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.00410 27 1PZ 0.00000 1.07079 28 10 H 1S 0.00000 0.00000 0.85786 29 11 H 1S 0.00000 0.00000 0.00000 0.87018 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87017 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.00000 1.14046 33 1PY 0.00000 0.00000 0.99973 34 1PZ 0.00000 0.00000 0.00000 1.03230 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.86220 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85745 37 16 C 1S 0.00000 1.08577 38 1PX 0.00000 0.00000 1.14044 39 1PY 0.00000 0.00000 0.00000 0.99972 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03231 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86220 42 18 H 1S 0.00000 0.85747 43 19 O 1S 0.00000 0.00000 1.85706 44 1PX 0.00000 0.00000 0.00000 1.48808 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39667 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68403 47 20 O 1S 0.00000 1.85707 48 1PX 0.00000 0.00000 1.48805 49 1PY 0.00000 0.00000 0.00000 1.39671 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68399 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96805 53 1PY 0.00000 0.00000 0.68994 54 1PZ 0.00000 0.00000 0.00000 1.00710 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87622 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87184 Gross orbital populations: 1 1 1 C 1S 1.13192 2 1PX 0.90471 3 1PY 0.97691 4 1PZ 0.97952 5 2 C 1S 1.12206 6 1PX 0.94923 7 1PY 1.04517 8 1PZ 0.96440 9 3 C 1S 1.12205 10 1PX 0.94917 11 1PY 1.04517 12 1PZ 0.96439 13 4 C 1S 1.13192 14 1PX 0.90472 15 1PY 0.97697 16 1PZ 0.97950 17 5 H 1S 0.82325 18 6 H 1S 0.82325 19 7 C 1S 1.10313 20 1PX 1.02334 21 1PY 1.00410 22 1PZ 1.07073 23 8 H 1S 0.85787 24 9 C 1S 1.10312 25 1PX 1.02341 26 1PY 1.00410 27 1PZ 1.07079 28 10 H 1S 0.85786 29 11 H 1S 0.87018 30 12 H 1S 0.87017 31 13 C 1S 1.08578 32 1PX 1.14046 33 1PY 0.99973 34 1PZ 1.03230 35 14 H 1S 0.86220 36 15 H 1S 0.85745 37 16 C 1S 1.08577 38 1PX 1.14044 39 1PY 0.99972 40 1PZ 1.03231 41 17 H 1S 0.86220 42 18 H 1S 0.85747 43 19 O 1S 1.85706 44 1PX 1.48808 45 1PY 1.39667 46 1PZ 1.68403 47 20 O 1S 1.85707 48 1PX 1.48805 49 1PY 1.39671 50 1PZ 1.68399 51 21 C 1S 1.12623 52 1PX 0.96805 53 1PY 0.68994 54 1PZ 1.00710 55 22 H 1S 0.87622 56 23 H 1S 0.87184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993062 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080779 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993118 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823248 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823248 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857872 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870182 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870169 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258267 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862204 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857450 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258240 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857471 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425844 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425822 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791317 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876221 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871836 Mulliken charges: 1 1 C 0.006938 2 C -0.080855 3 C -0.080779 4 C 0.006882 5 H 0.176752 6 H 0.176752 7 C -0.201308 8 H 0.142128 9 C -0.201422 10 H 0.142139 11 H 0.129818 12 H 0.129831 13 C -0.258267 14 H 0.137796 15 H 0.142550 16 C -0.258240 17 H 0.137796 18 H 0.142529 19 O -0.425844 20 O -0.425822 21 C 0.208683 22 H 0.123779 23 H 0.128164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183690 2 C 0.048976 3 C 0.049039 4 C 0.183634 7 C -0.059180 9 C -0.059283 13 C 0.022079 16 C 0.022085 19 O -0.425844 20 O -0.425822 21 C 0.460626 APT charges: 1 1 C 0.173964 2 C -0.040642 3 C -0.040450 4 C 0.173693 5 H 0.142937 6 H 0.142991 7 C -0.239634 8 H 0.168957 9 C -0.239894 10 H 0.168977 11 H 0.120358 12 H 0.120361 13 C -0.258922 14 H 0.131502 15 H 0.127619 16 C -0.258894 17 H 0.131499 18 H 0.127589 19 O -0.611901 20 O -0.611978 21 C 0.403190 22 H 0.065638 23 H 0.102942 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.316900 2 C 0.079720 3 C 0.079908 4 C 0.316684 7 C -0.070676 9 C -0.070917 13 C 0.000198 16 C 0.000195 19 O -0.611901 20 O -0.611978 21 C 0.571770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0677 Y= 0.0001 Z= 0.2350 Tot= 0.2446 N-N= 3.833655814067D+02 E-N=-6.904649077535D+02 KE=-3.754908231862D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169902 -1.024698 2 O -1.083889 -1.115490 3 O -1.061956 -0.869016 4 O -0.971863 -0.974432 5 O -0.947495 -0.964105 6 O -0.943817 -0.982710 7 O -0.870945 -0.804202 8 O -0.805744 -0.745582 9 O -0.783581 -0.807161 10 O -0.764684 -0.793703 11 O -0.657743 -0.622435 12 O -0.646383 -0.619388 13 O -0.624521 -0.617283 14 O -0.599634 -0.643694 15 O -0.572004 -0.472054 16 O -0.570921 -0.540389 17 O -0.557999 -0.580343 18 O -0.524323 -0.499591 19 O -0.503390 -0.527388 20 O -0.500864 -0.465163 21 O -0.492316 -0.516463 22 O -0.489813 -0.350466 23 O -0.474255 -0.404784 24 O -0.463251 -0.468010 25 O -0.433058 -0.424587 26 O -0.424108 -0.433310 27 O -0.422746 -0.444424 28 O -0.392720 -0.386269 29 O -0.308195 -0.376307 30 O -0.301898 -0.301093 31 V 0.011603 -0.282773 32 V 0.014578 -0.299753 33 V 0.058975 -0.187661 34 V 0.079001 -0.152299 35 V 0.086244 -0.259063 36 V 0.109592 -0.133740 37 V 0.150528 -0.219136 38 V 0.153199 -0.229131 39 V 0.158993 -0.146486 40 V 0.166125 -0.166932 41 V 0.177829 -0.273438 42 V 0.179293 -0.222140 43 V 0.184520 -0.186227 44 V 0.185229 -0.246043 45 V 0.194127 -0.229546 46 V 0.202624 -0.265678 47 V 0.207599 -0.260454 48 V 0.208742 -0.242835 49 V 0.213920 -0.269468 50 V 0.217961 -0.266525 51 V 0.223404 -0.252215 52 V 0.230722 -0.264171 53 V 0.234484 -0.249926 54 V 0.237107 -0.260403 55 V 0.239251 -0.215188 56 V 0.239901 -0.249483 Total kinetic energy from orbitals=-3.754908231862D+01 Exact polarizability: 101.007 0.000 86.916 7.301 0.003 62.027 Approx polarizability: 81.521 -0.001 83.842 10.164 0.003 46.265 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 --- -959.4467 -2.6602 -2.0095 -0.5783 -0.0080 1.0682 Low frequencies --- 3.4693 90.7313 111.8337 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9816091 7.8728359 13.0145839 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 -- -959.4467 90.7313 111.8337 Red. masses -- 6.6446 4.4317 5.2246 Frc consts -- 3.6038 0.0215 0.0385 IR Inten -- 15.8079 0.2241 0.7023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.14 0.19 -0.05 -0.04 -0.05 -0.05 0.11 0.10 2 6 0.31 -0.07 -0.12 0.20 -0.07 0.01 0.23 -0.09 -0.19 3 6 0.31 0.07 -0.12 -0.20 -0.07 -0.01 -0.23 -0.09 0.19 4 6 -0.26 -0.14 0.19 0.05 -0.04 0.06 0.05 0.11 -0.10 5 1 0.30 -0.13 -0.28 -0.03 -0.16 -0.18 0.21 0.12 -0.01 6 1 0.30 0.13 -0.28 0.03 -0.16 0.18 -0.21 0.12 0.01 7 6 -0.04 -0.11 -0.05 0.08 0.07 0.02 0.09 -0.06 -0.09 8 1 -0.15 0.05 0.16 0.13 0.17 0.05 0.15 -0.07 -0.14 9 6 -0.04 0.11 -0.05 -0.08 0.07 -0.02 -0.09 -0.06 0.09 10 1 -0.15 -0.05 0.16 -0.13 0.17 -0.05 -0.15 -0.07 0.14 11 1 0.01 0.02 -0.02 -0.29 -0.07 -0.07 -0.23 -0.09 0.21 12 1 0.01 -0.02 -0.02 0.29 -0.07 0.07 0.23 -0.09 -0.21 13 6 -0.01 0.00 0.02 -0.08 -0.15 -0.02 0.00 0.01 0.06 14 1 -0.04 -0.02 -0.04 -0.07 -0.10 0.01 0.15 0.07 0.23 15 1 -0.01 0.01 0.07 -0.10 -0.26 -0.08 0.06 0.03 -0.09 16 6 -0.01 0.00 0.02 0.08 -0.15 0.02 0.00 0.01 -0.06 17 1 -0.04 0.02 -0.04 0.07 -0.10 -0.01 -0.15 0.07 -0.23 18 1 -0.01 -0.01 0.07 0.10 -0.26 0.08 -0.06 0.03 0.09 19 8 0.00 0.01 -0.01 0.01 0.09 0.17 0.03 0.03 -0.18 20 8 0.00 -0.01 -0.01 -0.01 0.09 -0.17 -0.03 0.03 0.18 21 6 -0.02 0.00 -0.01 0.00 0.18 0.00 0.00 -0.02 0.00 22 1 -0.01 0.00 -0.01 0.00 0.32 0.00 0.00 -0.21 0.00 23 1 -0.02 0.00 -0.01 0.00 0.13 0.00 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 166.5197 207.8650 214.5223 Red. masses -- 2.4615 4.3838 1.9824 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9402 9.8856 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 2 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 4 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 5 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 6 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 7 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 8 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 9 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 10 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 11 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 12 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 13 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 14 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 15 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.30 16 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 17 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 18 1 0.07 0.02 -0.02 0.25 0.01 -0.27 -0.30 0.17 0.29 19 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 22 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 23 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 7 8 9 A A A Frequencies -- 226.8181 258.4569 357.8379 Red. masses -- 4.7528 4.7863 2.7923 Frc consts -- 0.1441 0.1884 0.2107 IR Inten -- 0.4101 0.8444 1.8023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 -0.11 0.01 0.13 2 6 0.01 0.04 0.02 0.09 0.01 0.09 -0.11 0.02 0.05 3 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 -0.11 -0.02 0.05 4 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 -0.11 -0.01 0.13 5 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 -0.13 0.00 0.13 6 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 -0.13 0.00 0.13 7 6 -0.01 0.07 0.03 0.24 0.00 -0.07 0.06 0.00 -0.13 8 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 0.18 0.00 -0.23 9 6 0.01 0.07 -0.03 0.24 0.00 -0.07 0.06 0.00 -0.13 10 1 0.04 0.09 -0.07 0.40 0.01 -0.21 0.18 0.00 -0.23 11 1 -0.04 0.04 0.00 0.11 -0.01 0.12 -0.26 -0.05 0.14 12 1 0.04 0.04 0.00 0.11 0.01 0.12 -0.26 0.05 0.14 13 6 -0.12 0.04 0.02 -0.01 0.00 0.11 0.11 0.00 -0.02 14 1 -0.31 0.18 -0.09 -0.06 0.00 0.06 0.30 -0.01 0.15 15 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 0.19 0.00 -0.24 16 6 0.12 0.04 -0.02 -0.01 0.00 0.11 0.11 0.00 -0.02 17 1 0.30 0.18 0.09 -0.06 0.00 0.06 0.30 0.01 0.15 18 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 0.19 0.00 -0.24 19 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 0.02 0.01 -0.03 20 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 0.02 -0.01 -0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 22 1 0.00 -0.08 0.00 0.09 0.00 -0.07 -0.08 0.00 0.01 23 1 0.00 0.31 0.00 -0.16 0.00 -0.28 0.01 0.00 0.09 10 11 12 A A A Frequencies -- 452.5376 517.8604 558.1832 Red. masses -- 2.6289 4.4167 4.9169 Frc consts -- 0.3172 0.6979 0.9026 IR Inten -- 1.7731 0.6695 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.08 0.12 0.01 -0.13 0.23 0.00 -0.22 2 6 0.08 -0.02 -0.04 -0.04 0.03 -0.13 0.08 -0.05 0.05 3 6 -0.08 -0.02 0.04 0.04 0.03 0.13 -0.08 -0.05 -0.05 4 6 0.10 -0.01 -0.08 -0.12 0.01 0.13 -0.23 0.00 0.22 5 1 -0.04 -0.03 0.03 0.16 -0.03 -0.16 0.25 -0.05 -0.24 6 1 0.04 -0.02 -0.03 -0.16 -0.03 0.16 -0.25 -0.05 0.24 7 6 -0.14 0.00 0.15 -0.16 0.13 -0.04 0.03 -0.11 0.15 8 1 -0.42 0.06 0.43 -0.37 0.06 0.10 -0.07 0.00 0.30 9 6 0.14 0.00 -0.15 0.16 0.13 0.04 -0.03 -0.11 -0.15 10 1 0.42 0.06 -0.43 0.37 0.06 -0.10 0.07 0.00 -0.30 11 1 -0.03 -0.01 0.07 -0.09 0.01 0.01 -0.11 -0.07 0.11 12 1 0.03 -0.01 -0.07 0.09 0.01 -0.01 0.11 -0.07 -0.11 13 6 0.00 0.05 -0.01 0.04 -0.17 0.17 -0.02 0.09 -0.09 14 1 0.12 0.05 0.10 0.10 -0.14 0.23 0.10 0.05 -0.01 15 1 0.06 0.08 -0.13 0.06 -0.12 0.17 0.04 0.10 -0.24 16 6 0.00 0.05 0.01 -0.04 -0.17 -0.17 0.02 0.09 0.09 17 1 -0.12 0.05 -0.10 -0.10 -0.14 -0.23 -0.10 0.05 0.01 18 1 -0.06 0.08 0.13 -0.06 -0.12 -0.17 -0.04 0.10 0.24 19 8 -0.02 -0.02 0.03 0.01 0.01 -0.04 0.02 0.04 -0.08 20 8 0.02 -0.02 -0.03 -0.01 0.01 0.04 -0.02 0.04 0.08 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 571.8395 696.3187 770.5255 Red. masses -- 5.9359 6.8902 5.6677 Frc consts -- 1.1436 1.9683 1.9826 IR Inten -- 1.9413 0.6819 4.7870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 2 6 0.03 0.35 -0.03 0.00 0.02 0.01 0.04 0.07 -0.02 3 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 4 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 5 1 -0.11 -0.03 0.08 0.17 0.31 0.08 -0.15 0.27 -0.15 6 1 -0.11 0.03 0.08 0.17 -0.31 0.08 0.14 0.27 0.15 7 6 0.15 0.02 0.16 0.01 0.00 0.01 0.06 -0.04 0.03 8 1 0.00 -0.19 0.11 0.01 -0.01 0.00 0.00 -0.03 0.08 9 6 0.15 -0.02 0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 10 1 0.00 0.19 0.10 0.01 0.01 0.00 0.00 -0.03 -0.08 11 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 12 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 13 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 14 1 -0.16 0.12 -0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 15 1 -0.09 0.05 0.02 0.02 0.05 -0.04 0.02 -0.04 -0.07 16 6 -0.05 0.04 -0.19 -0.02 0.00 0.01 0.02 -0.02 -0.03 17 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 -0.09 -0.05 -0.11 18 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.02 -0.03 0.08 19 8 -0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 20 8 -0.01 0.01 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 21 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 -0.17 0.00 22 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 0.09 0.00 23 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0588 792.4681 829.4587 Red. masses -- 1.2638 1.1544 2.3446 Frc consts -- 0.4438 0.4271 0.9504 IR Inten -- 8.7522 63.8780 11.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 2 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 3 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 4 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 5 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 6 1 -0.22 -0.09 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 7 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 8 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 9 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 10 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 11 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 12 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 13 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 14 1 -0.30 0.25 -0.23 0.11 -0.09 0.06 0.16 -0.05 0.24 15 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 16 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 17 1 -0.30 -0.25 -0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 18 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 19 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.9255 860.6584 933.3227 Red. masses -- 1.3224 1.1745 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4910 19.4842 3.0800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.02 -0.01 -0.02 0.02 0.01 2 6 -0.01 0.07 0.01 -0.03 0.03 0.02 -0.01 0.08 0.01 3 6 0.01 0.07 -0.01 -0.03 -0.03 0.01 0.01 0.08 -0.01 4 6 0.06 -0.01 -0.02 0.00 -0.02 -0.01 0.02 0.02 -0.01 5 1 0.42 -0.27 -0.41 0.36 -0.16 -0.32 -0.05 -0.01 -0.01 6 1 -0.42 -0.28 0.41 0.36 0.16 -0.32 0.05 -0.01 0.01 7 6 0.03 -0.03 0.02 -0.05 -0.01 0.03 -0.01 -0.04 0.12 8 1 -0.02 -0.04 0.05 0.28 -0.06 -0.28 0.31 -0.08 -0.18 9 6 -0.03 -0.03 -0.02 -0.05 0.01 0.03 0.01 -0.04 -0.12 10 1 0.01 -0.04 -0.05 0.28 0.06 -0.28 -0.31 -0.08 0.18 11 1 0.20 0.10 -0.09 -0.16 -0.04 0.03 -0.43 -0.02 0.30 12 1 -0.20 0.10 0.09 -0.16 0.04 0.03 0.43 -0.02 -0.30 13 6 0.00 -0.02 0.01 0.03 -0.01 0.00 0.06 -0.03 0.04 14 1 0.00 -0.06 -0.01 -0.08 0.13 -0.02 -0.07 -0.04 -0.07 15 1 0.00 -0.04 0.00 -0.05 -0.12 0.09 -0.01 -0.06 0.20 16 6 0.00 -0.02 -0.01 0.03 0.01 0.00 -0.06 -0.03 -0.04 17 1 0.00 -0.06 0.01 -0.08 -0.13 -0.02 0.07 -0.04 0.07 18 1 0.00 -0.04 -0.01 -0.05 0.12 0.09 0.01 -0.06 -0.20 19 8 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 945.8588 957.8823 978.2039 Red. masses -- 1.4045 1.4636 2.1222 Frc consts -- 0.7404 0.7912 1.1964 IR Inten -- 0.1627 1.4305 45.9783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.01 0.01 0.03 0.01 0.03 2 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 4 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.03 5 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 0.43 0.29 0.14 6 1 0.13 0.18 -0.19 0.02 0.03 -0.03 -0.43 0.29 -0.14 7 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 -0.01 0.00 0.01 8 1 -0.25 0.01 0.16 -0.40 0.01 0.38 0.03 -0.02 -0.04 9 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 0.01 0.00 -0.01 10 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 -0.03 -0.02 0.04 11 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 -0.05 0.00 0.05 12 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 0.05 0.00 -0.05 13 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 -0.01 14 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 -0.03 -0.02 -0.03 15 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 -0.02 0.00 16 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 0.01 17 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 0.03 -0.02 0.03 18 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 -0.02 0.00 19 8 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.13 0.01 20 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.13 -0.01 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 25 26 27 A A A Frequencies -- 986.9231 1001.0036 1008.2466 Red. masses -- 1.4889 2.3658 1.6366 Frc consts -- 0.8545 1.3967 0.9802 IR Inten -- 1.2132 10.6454 2.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 3 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 4 6 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 5 1 0.01 0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 6 1 0.01 -0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 7 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 8 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 9 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 10 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 11 1 0.00 0.00 0.01 0.33 0.11 0.25 0.28 0.02 -0.25 12 1 0.00 0.00 0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 13 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 14 1 -0.01 0.01 -0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 15 1 0.00 0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 16 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 17 1 -0.01 -0.01 -0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 18 1 0.00 -0.01 0.00 -0.03 -0.13 -0.09 -0.01 0.13 -0.43 19 8 -0.03 0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 0.03 0.00 0.03 0.00 0.01 0.00 22 1 -0.66 0.00 -0.18 0.06 0.00 0.03 0.00 0.01 0.00 23 1 0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7731 1045.1180 1052.9833 Red. masses -- 1.0702 1.8260 2.1231 Frc consts -- 0.6686 1.1751 1.3870 IR Inten -- 0.3738 41.2047 14.0608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.03 0.01 -0.05 0.01 -0.01 2 6 0.00 -0.01 0.01 -0.02 0.00 0.03 -0.08 -0.08 0.11 3 6 0.00 -0.01 -0.01 -0.02 0.00 0.03 0.08 -0.08 -0.11 4 6 0.01 0.00 0.02 0.00 -0.03 0.01 0.05 0.02 0.01 5 1 -0.07 -0.06 -0.05 0.41 0.40 0.21 0.05 -0.01 -0.06 6 1 0.07 -0.06 0.05 0.41 -0.40 0.22 -0.05 -0.01 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 8 1 0.00 0.02 0.01 -0.02 0.02 0.03 0.08 0.30 0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 10 1 0.00 0.02 -0.01 -0.02 -0.02 0.03 -0.08 0.30 -0.21 11 1 -0.01 -0.01 -0.01 0.16 0.03 -0.01 -0.23 -0.12 0.05 12 1 0.01 -0.01 0.01 0.16 -0.03 -0.01 0.23 -0.12 -0.05 13 6 0.00 0.00 0.01 0.00 0.02 -0.02 -0.04 0.01 0.13 14 1 0.01 0.00 0.02 0.01 0.14 0.06 0.18 0.13 0.32 15 1 0.01 0.02 0.00 -0.02 -0.03 -0.03 0.08 0.26 0.04 16 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.04 0.02 -0.13 17 1 -0.01 0.00 -0.02 0.01 -0.14 0.06 -0.18 0.13 -0.32 18 1 -0.01 0.02 0.00 -0.02 0.03 -0.03 -0.08 0.26 -0.04 19 8 -0.02 0.02 0.02 0.06 0.05 0.04 -0.02 -0.02 -0.02 20 8 0.02 0.02 -0.02 0.06 -0.05 0.04 0.02 -0.02 0.02 21 6 0.00 -0.03 0.00 -0.17 0.00 -0.14 0.00 0.04 0.00 22 1 0.00 -0.77 0.00 -0.16 0.00 -0.11 0.00 0.05 0.00 23 1 0.00 0.62 0.00 -0.14 0.00 -0.13 0.00 -0.09 0.00 31 32 33 A A A Frequencies -- 1068.6809 1086.3531 1108.8286 Red. masses -- 4.2510 3.3618 1.4945 Frc consts -- 2.8605 2.3376 1.0826 IR Inten -- 1.8321 30.9454 2.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.21 0.15 -0.04 0.15 -0.03 0.00 -0.01 2 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 3 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 4 6 -0.16 0.03 -0.21 0.15 0.04 0.14 -0.03 0.00 -0.01 5 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 6 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 7 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 8 1 0.03 0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 9 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 10 1 -0.03 0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 11 1 -0.04 -0.04 0.04 -0.17 0.00 -0.02 0.22 -0.05 0.27 12 1 0.04 -0.04 -0.04 -0.16 0.00 -0.02 0.22 0.05 0.27 13 6 -0.02 0.00 0.03 0.01 -0.01 0.01 0.05 0.05 0.04 14 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 15 1 0.02 0.06 -0.01 0.04 0.16 0.11 0.07 0.35 0.31 16 6 0.02 0.00 -0.03 0.01 0.01 0.01 0.05 -0.05 0.04 17 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 18 1 -0.02 0.06 0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 19 8 0.14 0.05 0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 20 8 -0.14 0.05 -0.12 -0.07 -0.17 -0.04 0.02 0.02 0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 23 1 0.00 0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 34 35 36 A A A Frequencies -- 1142.5718 1143.5633 1168.6141 Red. masses -- 1.1135 1.4774 2.0571 Frc consts -- 0.8564 1.1384 1.6552 IR Inten -- 1.0348 15.3098 118.5652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 2 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 3 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 5 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 6 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 7 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 8 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 9 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 10 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 11 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 -0.03 -0.02 -0.02 12 1 0.05 0.00 0.09 0.13 0.07 0.36 -0.03 0.02 -0.02 13 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 14 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 15 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 16 6 -0.07 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 17 1 -0.01 0.50 -0.19 0.11 -0.33 0.29 0.01 -0.04 0.03 18 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 19 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 20 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 21 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 22 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 23 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 37 38 39 A A A Frequencies -- 1173.5793 1189.6744 1192.1828 Red. masses -- 1.3216 1.0305 1.3216 Frc consts -- 1.0725 0.8593 1.1067 IR Inten -- 55.0603 0.2394 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.00 0.00 0.00 0.05 0.06 0.04 2 6 0.02 0.03 0.01 0.02 0.01 0.01 0.00 0.00 0.00 3 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 4 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 5 1 0.10 0.10 0.08 0.01 -0.01 -0.01 -0.38 -0.39 -0.22 6 1 0.10 -0.10 0.08 -0.01 -0.01 0.01 0.38 -0.39 0.22 7 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.25 0.60 0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 9 6 -0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.25 -0.60 0.17 0.13 -0.31 0.11 0.00 0.00 0.00 11 1 0.00 -0.04 0.04 -0.30 0.01 -0.49 0.01 0.00 0.02 12 1 0.00 0.04 0.04 0.30 0.01 0.49 -0.01 0.00 -0.02 13 6 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.03 0.06 0.07 0.00 0.05 0.03 -0.02 -0.01 -0.01 15 1 0.00 0.01 0.02 0.04 0.18 0.06 0.01 0.01 0.00 16 6 -0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.03 -0.06 0.07 0.00 0.05 -0.03 0.02 -0.01 0.01 18 1 0.00 -0.01 0.02 -0.04 0.18 -0.06 -0.01 0.01 0.00 19 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 20 8 -0.04 0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 0.03 21 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 23 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3448 1271.8285 1282.0582 Red. masses -- 1.0819 1.1163 1.3982 Frc consts -- 0.9200 1.0638 1.3541 IR Inten -- 8.0414 15.4855 2.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 5 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 7 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 8 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 9 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 11 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 12 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 13 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 14 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 15 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 16 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 17 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.07 18 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 22 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 43 44 45 A A A Frequencies -- 1284.7575 1287.6790 1301.6345 Red. masses -- 1.5352 1.1845 1.5576 Frc consts -- 1.4930 1.1572 1.5548 IR Inten -- 5.0720 36.5868 5.4402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.05 -0.05 2 6 0.01 -0.03 0.04 0.00 0.02 -0.02 -0.01 0.01 -0.02 3 6 0.01 0.03 0.04 0.00 -0.02 -0.02 0.01 0.01 0.02 4 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.06 -0.05 0.05 5 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.11 0.15 0.09 6 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.11 0.15 -0.09 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 8 1 -0.07 -0.14 -0.05 0.03 0.07 0.02 0.06 0.13 0.05 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 10 1 -0.07 0.14 -0.05 0.03 -0.07 0.02 -0.06 0.13 -0.05 11 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 -0.05 0.01 -0.09 12 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 0.05 0.01 0.09 13 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 0.01 0.00 14 1 0.07 0.03 0.08 -0.30 0.18 -0.18 -0.05 -0.02 -0.05 15 1 0.00 0.09 0.15 0.19 0.18 -0.34 0.02 -0.02 -0.09 16 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 0.01 0.00 17 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 0.05 -0.02 0.05 18 1 0.00 -0.09 0.16 0.19 -0.18 -0.34 -0.02 -0.02 0.09 19 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.05 0.04 -0.03 20 8 0.01 -0.01 0.01 0.01 0.00 0.01 0.05 0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 -0.14 0.00 22 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 0.61 0.00 23 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1305.0207 1346.7284 1384.7563 Red. masses -- 1.3364 1.8657 4.6619 Frc consts -- 1.3410 1.9937 5.2669 IR Inten -- 0.2874 20.1900 28.2828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.10 0.30 -0.02 2 6 0.04 -0.02 0.07 0.03 -0.05 0.07 0.01 0.08 0.15 3 6 -0.04 -0.02 -0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 4 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 5 1 0.04 0.04 0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 6 1 -0.04 0.04 -0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 7 6 0.03 0.06 0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 8 1 -0.20 -0.41 -0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 9 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 10 1 0.20 -0.41 0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 11 1 0.21 -0.01 0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 12 1 -0.21 -0.01 -0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 13 6 0.01 -0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 14 1 0.03 0.16 0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 15 1 0.03 0.16 0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 16 6 -0.01 -0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 17 1 -0.03 0.16 -0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 18 1 -0.03 0.16 -0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 20 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 22 1 0.00 0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 23 1 0.00 0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 49 50 51 A A A Frequencies -- 1443.8089 1549.3471 1598.2818 Red. masses -- 3.5460 8.6809 7.9378 Frc consts -- 4.3551 12.2775 11.9469 IR Inten -- 2.2853 20.7858 6.8971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.37 0.02 0.01 -0.01 -0.01 2 6 0.14 0.01 0.18 -0.12 -0.13 -0.16 0.24 0.15 0.28 3 6 0.14 -0.01 0.18 -0.12 0.13 -0.16 -0.24 0.15 -0.28 4 6 0.00 0.03 0.00 -0.01 -0.37 0.02 -0.01 -0.01 0.01 5 1 0.04 0.00 0.01 -0.16 0.09 -0.22 0.00 0.01 0.02 6 1 0.04 0.00 0.01 -0.16 -0.09 -0.22 0.00 0.01 -0.02 7 6 -0.07 0.23 -0.07 0.14 0.35 0.11 -0.26 -0.19 -0.23 8 1 -0.23 -0.19 -0.20 -0.02 0.04 0.06 0.06 0.32 0.00 9 6 -0.07 -0.23 -0.07 0.14 -0.35 0.11 0.26 -0.19 0.23 10 1 -0.23 0.19 -0.20 -0.02 -0.04 0.06 -0.06 0.32 0.00 11 1 -0.27 -0.06 -0.35 -0.07 0.09 -0.09 0.03 0.15 0.10 12 1 -0.27 0.06 -0.35 -0.07 -0.09 -0.09 -0.03 0.15 -0.10 13 6 -0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 -0.01 0.05 14 1 -0.03 -0.08 -0.07 0.04 0.10 0.09 0.04 0.05 0.05 15 1 -0.01 -0.13 -0.15 -0.01 0.10 0.11 -0.02 0.10 0.16 16 6 -0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 -0.01 -0.05 17 1 -0.03 0.08 -0.07 0.04 -0.10 0.09 -0.04 0.05 -0.05 18 1 -0.01 0.13 -0.15 -0.01 -0.10 0.11 0.02 0.10 -0.16 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0618 2657.0521 2673.2242 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1848 25.8948 76.3280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 14 1 0.31 0.17 -0.36 -0.01 0.00 0.01 -0.30 -0.18 0.36 15 1 0.43 -0.18 0.16 -0.02 0.01 -0.01 -0.43 0.18 -0.16 16 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.02 17 1 -0.31 0.17 0.36 -0.01 0.00 0.01 -0.30 0.18 0.36 18 1 -0.43 -0.18 -0.16 -0.02 -0.01 -0.01 -0.43 -0.18 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.64 0.00 -0.17 -0.05 0.00 0.01 55 56 57 A A A Frequencies -- 2697.1510 2732.6567 2733.9172 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6052 IR Inten -- 30.3746 9.0439 43.2345 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 -0.01 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.02 0.13 0.01 0.02 -0.12 -0.01 12 1 0.00 0.00 0.00 0.02 0.13 -0.01 0.02 0.12 -0.01 13 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.01 -0.02 0.03 14 1 0.02 0.01 -0.02 -0.32 -0.16 0.33 0.32 0.15 -0.33 15 1 0.01 0.00 0.00 0.45 -0.17 0.13 -0.45 0.17 -0.13 16 6 0.00 0.00 0.00 0.01 0.03 0.03 0.01 0.02 0.03 17 1 0.02 -0.01 -0.02 0.32 -0.16 -0.33 0.32 -0.15 -0.33 18 1 0.01 0.00 0.00 -0.45 -0.17 -0.13 -0.45 -0.17 -0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.71 0.00 0.23 0.00 0.00 0.00 0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3250 2741.4516 2747.5074 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1215 38.7021 176.4161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.03 2 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.02 0.00 3 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 4 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.04 0.03 5 1 0.06 -0.16 0.17 -0.05 0.12 -0.13 0.17 -0.44 0.46 6 1 -0.06 -0.16 -0.17 -0.05 -0.13 -0.13 -0.17 -0.44 -0.46 7 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.08 -0.07 0.09 -0.07 0.07 -0.08 -0.04 0.03 -0.04 9 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.09 -0.07 -0.06 -0.08 0.04 0.03 0.04 11 1 -0.10 0.62 0.05 -0.10 0.65 0.06 0.04 -0.23 -0.02 12 1 0.10 0.62 -0.05 -0.10 -0.65 0.06 -0.04 -0.23 0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.06 0.03 -0.06 0.05 0.02 -0.05 -0.01 0.00 0.01 15 1 -0.09 0.03 -0.03 -0.09 0.03 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.06 0.03 0.06 0.05 -0.02 -0.05 0.01 0.00 -0.01 18 1 0.09 0.03 0.03 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6129 2759.1058 2770.1325 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5497 75.1790 144.4947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.17 -0.44 0.47 0.00 -0.01 0.01 0.04 -0.09 0.10 6 1 0.17 0.44 0.47 0.00 -0.01 -0.01 0.04 0.09 0.10 7 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 8 1 -0.10 0.09 -0.12 0.38 -0.34 0.46 0.37 -0.34 0.44 9 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 10 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 11 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 12 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 15 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 18 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.835581643.948951763.85661 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 0.00004 Z -0.01798 -0.00004 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90006 1.09781 1.02318 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.8 (Joules/Mol) 112.13450 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.54 160.90 239.58 299.07 308.65 (Kelvin) 326.34 371.86 514.85 651.10 745.08 803.10 822.75 1001.85 1108.61 1110.82 1140.18 1193.40 1235.80 1238.29 1342.84 1360.88 1378.18 1407.42 1419.96 1440.22 1450.64 1481.61 1503.69 1515.01 1537.59 1563.02 1595.35 1643.90 1645.33 1681.37 1688.52 1711.67 1715.28 1728.47 1829.88 1844.59 1848.48 1852.68 1872.76 1877.63 1937.64 1992.35 2077.32 2229.16 2299.57 3814.28 3822.90 3846.17 3880.59 3931.68 3933.49 3938.40 3944.33 3953.05 3960.39 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.601 23.800 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.474 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.131 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407208D-66 -66.390184 -152.869047 Total V=0 0.638088D+16 15.804881 36.392082 Vib (Bot) 0.929802D-80 -80.031610 -184.279591 Vib (Bot) 1 0.226580D+01 0.355221 0.817927 Vib (Bot) 2 0.183068D+01 0.262612 0.604685 Vib (Bot) 3 0.121158D+01 0.083354 0.191929 Vib (Bot) 4 0.956320D+00 -0.019397 -0.044663 Vib (Bot) 5 0.924160D+00 -0.034253 -0.078870 Vib (Bot) 6 0.869556D+00 -0.060703 -0.139773 Vib (Bot) 7 0.752074D+00 -0.123739 -0.284920 Vib (Bot) 8 0.512953D+00 -0.289923 -0.667571 Vib (Bot) 9 0.378164D+00 -0.422319 -0.972426 Vib (Bot) 10 0.312305D+00 -0.505421 -1.163776 Vib (Bot) 11 0.278936D+00 -0.554496 -1.276773 Vib (Bot) 12 0.268652D+00 -0.570810 -1.314340 Vib (V=0) 0.145698D+03 2.163455 4.981539 Vib (V=0) 1 0.282031D+01 0.450297 1.036847 Vib (V=0) 2 0.239773D+01 0.379800 0.874522 Vib (V=0) 3 0.181070D+01 0.257847 0.593714 Vib (V=0) 4 0.157914D+01 0.198421 0.456882 Vib (V=0) 5 0.155075D+01 0.190541 0.438738 Vib (V=0) 6 0.150306D+01 0.176976 0.407502 Vib (V=0) 7 0.140311D+01 0.147093 0.338694 Vib (V=0) 8 0.121632D+01 0.085049 0.195834 Vib (V=0) 9 0.112690D+01 0.051887 0.119474 Vib (V=0) 10 0.108952D+01 0.037235 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070032 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594082D+06 5.773846 13.294773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004096 0.000017921 -0.000008134 2 6 -0.000004633 -0.000019034 -0.000006414 3 6 0.000013662 -0.000001947 0.000004497 4 6 -0.000010292 0.000014855 0.000001582 5 1 0.000001272 -0.000004552 -0.000005556 6 1 0.000006384 0.000001423 0.000000195 7 6 0.000012383 0.000003050 0.000003205 8 1 -0.000000206 0.000000069 0.000000379 9 6 0.000003311 0.000006018 0.000000896 10 1 -0.000000181 0.000000124 0.000000215 11 1 -0.000007712 -0.000004083 0.000003593 12 1 -0.000002580 -0.000001823 -0.000000668 13 6 -0.000005438 -0.000000876 0.000001042 14 1 -0.000000481 0.000000772 -0.000000572 15 1 0.000000910 -0.000001095 0.000000159 16 6 -0.000007071 -0.000000227 0.000004763 17 1 0.000000386 -0.000000948 0.000000740 18 1 0.000001678 0.000004735 -0.000003277 19 8 -0.000009689 -0.000009758 -0.000001356 20 8 0.000010620 -0.000012300 0.000003995 21 6 -0.000002297 0.000011774 -0.000001002 22 1 0.000004631 -0.000006216 0.000002016 23 1 -0.000000559 0.000002118 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019034 RMS 0.000006157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014637 RMS 0.000002612 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 --- -0.09983 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06061 0.06232 0.06421 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15254 Eigenvalues --- 0.18454 0.20152 0.22597 0.22809 0.23487 Eigenvalues --- 0.24132 0.24921 0.26027 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28281 0.29314 Eigenvalues --- 0.30180 0.32430 0.32622 0.34100 0.40547 Eigenvalues --- 0.48182 0.48690 0.58000 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R15 R9 1 0.57749 0.57744 -0.16467 0.16173 -0.14558 R5 D17 D15 D63 D21 1 -0.14556 -0.14387 0.14384 0.11831 -0.11828 Angle between quadratic step and forces= 70.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018584 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05265 0.00000 0.00000 -0.00016 -0.00016 4.05249 R2 2.64725 0.00000 0.00000 -0.00001 -0.00001 2.64724 R3 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R4 2.66896 0.00000 0.00000 0.00005 0.00005 2.66901 R5 2.62800 -0.00001 0.00000 -0.00003 -0.00003 2.62797 R6 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R7 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R8 4.05224 0.00000 0.00000 0.00025 0.00025 4.05249 R9 2.62799 0.00000 0.00000 -0.00002 -0.00002 2.62797 R10 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R11 2.84864 0.00000 0.00000 -0.00001 -0.00001 2.84863 R12 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R13 2.66904 0.00000 0.00000 -0.00003 -0.00003 2.66901 R14 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R15 2.65758 -0.00001 0.00000 0.00000 0.00000 2.65757 R16 2.05100 0.00000 0.00000 0.00000 0.00000 2.05101 R17 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R18 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 R19 2.91201 0.00000 0.00000 0.00000 0.00000 2.91200 R20 4.29191 0.00000 0.00000 0.00003 0.00003 4.29193 R21 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R22 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R23 4.29050 0.00000 0.00000 0.00144 0.00144 4.29193 R24 2.74455 0.00000 0.00000 0.00003 0.00003 2.74458 R25 2.74462 -0.00001 0.00000 -0.00004 -0.00004 2.74458 R26 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R27 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 A1 1.88100 -0.00001 0.00000 -0.00010 -0.00010 1.88089 A2 1.53277 0.00001 0.00000 0.00012 0.00012 1.53290 A3 1.79112 0.00000 0.00000 0.00014 0.00014 1.79125 A4 2.30123 0.00000 0.00000 -0.00005 -0.00005 2.30118 A5 1.90604 0.00000 0.00000 -0.00005 -0.00005 1.90598 A6 1.94092 0.00000 0.00000 0.00004 0.00004 1.94096 A7 1.66896 0.00000 0.00000 0.00005 0.00005 1.66902 A8 1.71092 0.00000 0.00000 -0.00002 -0.00002 1.71090 A9 1.69708 0.00000 0.00000 0.00003 0.00003 1.69711 A10 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A11 2.09761 0.00000 0.00000 0.00004 0.00004 2.09765 A12 2.00370 0.00000 0.00000 -0.00002 -0.00002 2.00368 A13 1.66923 -0.00001 0.00000 -0.00021 -0.00021 1.66902 A14 1.71071 0.00000 0.00000 0.00019 0.00019 1.71090 A15 1.69707 0.00000 0.00000 0.00004 0.00004 1.69711 A16 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A17 2.09762 0.00000 0.00000 0.00003 0.00003 2.09765 A18 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A19 1.88080 0.00000 0.00000 0.00009 0.00009 1.88089 A20 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A21 1.90593 0.00000 0.00000 0.00006 0.00006 1.90598 A22 1.53286 0.00000 0.00000 0.00003 0.00003 1.53290 A23 1.79150 -0.00001 0.00000 -0.00024 -0.00024 1.79125 A24 1.94098 0.00000 0.00000 -0.00002 -0.00002 1.94096 A25 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A26 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A27 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A28 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 A29 2.11455 0.00000 0.00000 0.00000 0.00000 2.11454 A30 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A31 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A32 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A33 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A34 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A35 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A36 1.93015 0.00000 0.00000 0.00000 0.00000 1.93016 A37 2.14628 0.00000 0.00000 0.00032 0.00032 2.14660 A38 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96886 A39 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A40 1.91827 0.00000 0.00000 -0.00007 -0.00007 1.91820 A41 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A42 1.93013 0.00000 0.00000 0.00002 0.00002 1.93016 A43 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A44 2.14677 0.00000 0.00000 -0.00017 -0.00017 2.14660 A45 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 A46 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 A47 1.86178 0.00000 0.00000 0.00001 0.00001 1.86179 A48 1.89792 0.00000 0.00000 -0.00004 -0.00004 1.89787 A49 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A50 1.89778 0.00000 0.00000 0.00009 0.00009 1.89787 A51 1.88857 0.00000 0.00000 -0.00003 -0.00003 1.88855 A52 2.02287 0.00000 0.00000 -0.00004 -0.00004 2.02283 A53 1.07265 0.00000 0.00000 -0.00019 -0.00019 1.07246 A54 1.81213 0.00000 0.00000 -0.00001 -0.00001 1.81213 A55 1.81256 0.00000 0.00000 -0.00043 -0.00043 1.81213 D1 -1.01712 0.00000 0.00000 0.00024 0.00024 -1.01688 D2 3.13454 0.00000 0.00000 0.00028 0.00028 3.13482 D3 1.10260 0.00000 0.00000 0.00030 0.00030 1.10290 D4 1.31371 0.00000 0.00000 0.00020 0.00020 1.31391 D5 -0.81782 0.00000 0.00000 0.00025 0.00025 -0.81757 D6 -2.84976 0.00000 0.00000 0.00026 0.00026 -2.84949 D7 -3.02780 0.00000 0.00000 0.00028 0.00028 -3.02752 D8 1.12386 0.00000 0.00000 0.00032 0.00032 1.12418 D9 -0.90808 0.00001 0.00000 0.00034 0.00034 -0.90774 D10 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D11 1.80673 0.00000 0.00000 -0.00019 -0.00019 1.80654 D12 -1.93334 0.00000 0.00000 -0.00013 -0.00013 -1.93347 D13 -1.80616 0.00000 0.00000 -0.00038 -0.00038 -1.80654 D14 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D15 2.54335 0.00000 0.00000 -0.00017 -0.00017 2.54318 D16 1.93373 0.00000 0.00000 -0.00025 -0.00025 1.93347 D17 -2.54306 0.00000 0.00000 -0.00011 -0.00011 -2.54317 D18 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D19 1.95607 -0.00001 0.00000 0.00014 0.00014 1.95621 D20 -0.03638 0.00000 0.00000 0.00021 0.00021 -0.03617 D21 -2.71119 0.00000 0.00000 0.00034 0.00034 -2.71085 D22 -1.80828 0.00000 0.00000 0.00010 0.00010 -1.80818 D23 1.15983 0.00001 0.00000 0.00014 0.00014 1.15998 D24 -0.01399 0.00000 0.00000 0.00010 0.00010 -0.01389 D25 2.95413 0.00000 0.00000 0.00014 0.00014 2.95427 D26 2.69898 0.00000 0.00000 0.00002 0.00002 2.69900 D27 -0.61609 0.00000 0.00000 0.00006 0.00006 -0.61602 D28 -1.17322 0.00000 0.00000 -0.00011 -0.00011 -1.17332 D29 2.99479 0.00000 0.00000 -0.00013 -0.00013 2.99466 D30 0.98959 0.00000 0.00000 -0.00014 -0.00014 0.98945 D31 0.58685 0.00000 0.00000 -0.00001 -0.00001 0.58683 D32 -1.52834 0.00000 0.00000 -0.00004 -0.00004 -1.52837 D33 2.74965 0.00000 0.00000 -0.00004 -0.00004 2.74961 D34 -2.95944 0.00000 0.00000 -0.00010 -0.00010 -2.95954 D35 1.20856 0.00000 0.00000 -0.00012 -0.00012 1.20844 D36 -0.79663 0.00000 0.00000 -0.00013 -0.00013 -0.79676 D37 1.01657 0.00000 0.00000 0.00031 0.00031 1.01688 D38 -1.31419 0.00000 0.00000 0.00028 0.00028 -1.31391 D39 3.02722 0.00000 0.00000 0.00030 0.00030 3.02752 D40 -3.13510 0.00000 0.00000 0.00028 0.00028 -3.13482 D41 0.81733 0.00000 0.00000 0.00025 0.00025 0.81757 D42 -1.12445 0.00000 0.00000 0.00027 0.00027 -1.12418 D43 -1.10322 0.00000 0.00000 0.00032 0.00032 -1.10290 D44 2.84921 0.00000 0.00000 0.00029 0.00029 2.84949 D45 0.90743 0.00000 0.00000 0.00031 0.00031 0.90774 D46 -1.16001 0.00000 0.00000 0.00003 0.00003 -1.15998 D47 1.80815 0.00000 0.00000 0.00003 0.00003 1.80818 D48 -2.95422 0.00000 0.00000 -0.00005 -0.00005 -2.95427 D49 0.01394 0.00000 0.00000 -0.00005 -0.00005 0.01389 D50 0.61607 0.00000 0.00000 -0.00005 -0.00005 0.61602 D51 -2.69895 0.00000 0.00000 -0.00005 -0.00005 -2.69900 D52 -2.99452 0.00000 0.00000 -0.00013 -0.00013 -2.99466 D53 -0.98932 0.00000 0.00000 -0.00013 -0.00013 -0.98945 D54 1.17345 0.00000 0.00000 -0.00013 -0.00013 1.17332 D55 1.52829 0.00000 0.00000 0.00009 0.00009 1.52837 D56 -2.74970 0.00000 0.00000 0.00009 0.00009 -2.74961 D57 -0.58692 0.00000 0.00000 0.00009 0.00009 -0.58683 D58 -1.20854 0.00000 0.00000 0.00009 0.00009 -1.20844 D59 0.79666 0.00000 0.00000 0.00010 0.00010 0.79676 D60 2.95944 0.00000 0.00000 0.00010 0.00010 2.95954 D61 0.03631 0.00000 0.00000 -0.00014 -0.00014 0.03617 D62 -1.95606 0.00000 0.00000 -0.00015 -0.00015 -1.95621 D63 2.71094 0.00000 0.00000 -0.00009 -0.00009 2.71085 D64 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D65 -2.96994 0.00000 0.00000 -0.00003 -0.00003 -2.96997 D66 2.96996 0.00000 0.00000 0.00001 0.00001 2.96997 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 1.72201 0.00000 0.00000 -0.00022 -0.00022 1.72178 D69 -2.53205 0.00000 0.00000 -0.00023 -0.00023 -2.53227 D70 -0.46313 0.00000 0.00000 -0.00023 -0.00023 -0.46336 D71 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D72 2.09892 0.00000 0.00000 -0.00001 -0.00001 2.09891 D73 -2.15620 0.00000 0.00000 0.00003 0.00003 -2.15617 D74 -2.09887 0.00000 0.00000 -0.00004 -0.00004 -2.09891 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 2.02807 0.00000 0.00000 0.00004 0.00004 2.02810 D77 2.15622 0.00000 0.00000 -0.00006 -0.00006 2.15617 D78 -2.02809 0.00000 0.00000 -0.00002 -0.00002 -2.02810 D79 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D80 0.50821 0.00000 0.00000 0.00012 0.00012 0.50833 D81 -1.20991 0.00000 0.00000 0.00064 0.00064 -1.20927 D82 -1.72169 0.00000 0.00000 -0.00009 -0.00009 -1.72178 D83 0.46350 0.00000 0.00000 -0.00014 -0.00014 0.46336 D84 2.53238 0.00000 0.00000 -0.00011 -0.00011 2.53227 D85 -0.50841 0.00000 0.00000 0.00009 0.00009 -0.50833 D86 1.20901 0.00000 0.00000 0.00027 0.00027 1.20927 D87 -0.05749 0.00000 0.00000 0.00027 0.00027 -0.05722 D88 1.98644 0.00000 0.00000 0.00036 0.00036 1.98680 D89 -2.08595 0.00000 0.00000 0.00029 0.00029 -2.08566 D90 0.05752 0.00000 0.00000 -0.00029 -0.00029 0.05722 D91 -1.98650 0.00000 0.00000 -0.00030 -0.00030 -1.98680 D92 2.08595 0.00000 0.00000 -0.00029 -0.00029 2.08566 D93 -0.45603 0.00000 0.00000 -0.00034 -0.00034 -0.45637 D94 -1.56441 0.00000 0.00000 -0.00008 -0.00008 -1.56449 D95 1.56480 0.00000 0.00000 -0.00030 -0.00030 1.56449 D96 0.45641 0.00000 0.00000 -0.00004 -0.00004 0.45637 D97 -2.58724 0.00000 0.00000 -0.00029 -0.00029 -2.58753 D98 2.58756 0.00000 0.00000 -0.00003 -0.00003 2.58753 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.493960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1446 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4009 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0734 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4124 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1444 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3907 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0734 -DE/DX = 0.0 ! ! R13 R(4,19) 1.4124 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0853 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4063 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1101 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1086 -DE/DX = 0.0 ! ! R19 R(13,16) 1.541 -DE/DX = 0.0 ! ! R20 R(15,22) 2.2712 -DE/DX = 0.0 ! ! R21 R(16,17) 1.1101 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1086 -DE/DX = 0.0 ! ! R23 R(18,22) 2.2704 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.7731 -DE/DX = 0.0 ! ! A2 A(2,1,5) 87.8213 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.6235 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.8508 -DE/DX = 0.0 ! ! A5 A(4,1,20) 109.2079 -DE/DX = 0.0 ! ! A6 A(5,1,20) 111.2065 -DE/DX = 0.0 ! ! A7 A(1,2,7) 95.6246 -DE/DX = 0.0 ! ! A8 A(1,2,12) 98.0285 -DE/DX = 0.0 ! ! A9 A(1,2,16) 97.2353 -DE/DX = 0.0 ! ! A10 A(7,2,12) 120.6883 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.1841 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.8037 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.6398 -DE/DX = 0.0 ! ! A14 A(4,3,11) 98.0166 -DE/DX = 0.0 ! ! A15 A(4,3,13) 97.235 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.6865 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.185 -DE/DX = 0.0 ! ! A18 A(11,3,13) 114.8031 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.7618 -DE/DX = 0.0 ! ! A20 A(1,4,6) 131.8478 -DE/DX = 0.0 ! ! A21 A(1,4,19) 109.2016 -DE/DX = 0.0 ! ! A22 A(3,4,6) 87.8265 -DE/DX = 0.0 ! ! A23 A(3,4,19) 102.6451 -DE/DX = 0.0 ! ! A24 A(6,4,19) 111.2099 -DE/DX = 0.0 ! ! A25 A(2,7,8) 121.1537 -DE/DX = 0.0 ! ! A26 A(2,7,9) 117.9436 -DE/DX = 0.0 ! ! A27 A(8,7,9) 120.148 -DE/DX = 0.0 ! ! A28 A(3,9,7) 117.9422 -DE/DX = 0.0 ! ! A29 A(3,9,10) 121.1546 -DE/DX = 0.0 ! ! A30 A(7,9,10) 120.1488 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.9314 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.9052 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8069 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.7643 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.566 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5897 -DE/DX = 0.0 ! ! A37 A(13,15,22) 122.9726 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.8083 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.9291 -DE/DX = 0.0 ! ! A40 A(2,16,18) 109.9086 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.5652 -DE/DX = 0.0 ! ! A42 A(13,16,18) 110.5884 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.7638 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.001 -DE/DX = 0.0 ! ! A45 A(4,19,21) 107.4034 -DE/DX = 0.0 ! ! A46 A(1,20,21) 107.4005 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6723 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.7426 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.2053 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.7347 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.2073 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.902 -DE/DX = 0.0 ! ! A53 A(15,22,18) 61.458 -DE/DX = 0.0 ! ! A54 A(15,22,21) 103.8276 -DE/DX = 0.0 ! ! A55 A(18,22,21) 103.8519 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.2768 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.5958 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 63.1743 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 75.2698 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -46.8576 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -163.2791 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) -173.4802 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 64.3924 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -52.0291 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0192 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 103.5181 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -110.7724 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.4851 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0138 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) 145.7232 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) 110.7944 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) -145.7067 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0027 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) 112.0747 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) -2.0846 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) -155.34 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -103.607 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 66.4535 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.8014 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 169.2591 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 154.6404 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -35.2992 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -67.2203 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 171.5887 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 56.6993 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 33.6238 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -87.5672 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 157.5434 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -169.5634 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 69.2457 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -45.6437 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 58.2453 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -75.2973 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 173.447 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -179.6281 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 46.8293 -DE/DX = 0.0 ! ! D42 D(11,3,4,19) -64.4264 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -63.2099 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 163.2475 -DE/DX = 0.0 ! ! D45 D(13,3,4,19) 51.9919 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -66.4636 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 103.5995 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -169.2644 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 0.7988 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 35.2982 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -154.6386 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -171.5735 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -56.6841 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 67.2338 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 87.5644 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -157.5461 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -33.6282 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -69.244 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 45.6454 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 169.5633 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) 2.0804 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) -112.0739 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) 155.3255 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0021 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -170.165 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 170.1664 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) -0.0006 -DE/DX = 0.0 ! ! D68 D(3,13,15,22) 98.6636 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -145.0755 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -26.5353 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0029 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 120.2595 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -123.5412 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -120.2563 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0003 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.1996 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 123.5426 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.2008 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0015 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 29.1183 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -69.3229 -DE/DX = 0.0 ! ! D82 D(2,16,18,22) -98.6458 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 26.5563 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 145.0947 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -29.13 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 69.2709 -DE/DX = 0.0 ! ! D87 D(4,19,21,20) -3.2939 -DE/DX = 0.0 ! ! D88 D(4,19,21,22) 113.8145 -DE/DX = 0.0 ! ! D89 D(4,19,21,23) -119.516 -DE/DX = 0.0 ! ! D90 D(1,20,21,19) 3.2954 -DE/DX = 0.0 ! ! D91 D(1,20,21,22) -113.8182 -DE/DX = 0.0 ! ! D92 D(1,20,21,23) 119.5162 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -26.1287 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -89.6344 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 89.6562 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 26.1505 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.238 -DE/DX = 0.0 ! ! D98 D(23,21,22,18) 148.2563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C9H12O2|ZZY15|22-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.6583894582,0.7187683273,-0.9418807778|C,-1.1 042626879,1.3619531534,0.0966525697|C,-1.1294273775,-1.3465816483,0.02 32528262|C,0.6455231921,-0.6815298113,-0.9795019785|H,0.4380386257,1.4 573375829,-1.6890137571|H,0.4121907184,-1.3747087443,-1.7651930987|C,- 2.0034895244,0.7416926083,-0.7639584792|H,-2.5606743049,1.3121516811,- 1.5002354234|C,-2.0165384432,-0.6640594115,-0.802073928|H,-2.583840440 2,-1.1833652716,-1.5678831966|H,-0.9760426758,-2.4191682596,-0.0916647 949|H,-0.9308859017,2.4361470708,0.0398882711|C,-0.7918851627,-0.80212 24504,1.3878035217|H,-1.5466576995,-1.1864559518,2.1054326407|H,0.1814 071667,-1.2103947636,1.726906426|C,-0.7775383735,0.7382137344,1.429525 3887|H,-1.5253915125,1.0971091376,2.1672963018|H,0.2030063212,1.109318 806,1.7897648178|O,1.6743394964,-1.1780129518,-0.14889439|O,1.69570857 18,1.151102456,-0.0864257042|C,2.3237533912,-0.0350611875,0.4685683954 |H,2.1328927362,-0.0622063445,1.5490740949|H,3.3799464257,-0.036712761 8,0.1677922743||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=1 .465e-009|RMSF=6.157e-006|ZeroPoint=0.1786977|Thermal=0.1881348|Dipole =0.0225438,-0.0026865,0.093497|DipoleDeriv=0.6788547,0.3176299,0.12709 25,0.2915026,-0.0919731,0.1308473,0.4313771,0.2128346,-0.0649906,-0.15 60442,-0.0554041,-0.0551596,-0.0170521,-0.1619012,-0.0233472,-0.099163 ,0.1601853,0.1960208,-0.1541485,0.0581046,-0.0518663,0.0226048,-0.1548 659,0.0052765,-0.1012626,-0.1773185,0.1876644,0.6666342,-0.3378351,0.1 073431,-0.3279795,-0.0618701,-0.1330923,0.4108946,-0.2207267,-0.083684 2,-0.0156927,-0.0699034,0.0043733,0.0297006,0.2343255,-0.1289887,-0.03 34607,-0.0902858,0.2101772,-0.0147836,0.0740368,0.0105473,-0.0233675,0 .2216962,0.1294501,-0.0332817,0.0915301,0.2220591,-0.2284786,0.1537277 ,0.0431132,0.2294856,-0.2040886,0.1041367,0.0151691,-0.032014,-0.28633 39,0.2030508,-0.0600017,0.0275434,-0.0881037,0.1307783,-0.0582786,0.06 4891,-0.0572901,0.1730427,-0.2359727,-0.1550322,0.0329264,-0.2293164,- 0.1936362,-0.099995,0.0031816,0.0367397,-0.2900729,0.2057516,0.0569713 ,0.0317508,0.0830004,0.1220501,0.0550261,0.0705936,0.0533281,0.1791287 ,0.0726505,-0.0370301,-0.0009677,0.0264557,0.2390625,-0.0192767,-0.005 0787,0.0126676,0.049362,0.0728822,0.0401134,0.0016035,-0.0230817,0.237 9344,0.0295291,-0.0065314,-0.0023325,0.0502678,-0.234122,-0.0239386,0. 0359267,0.018826,-0.2090237,0.0958692,0.0180255,0.1449231,-0.3336214,0 .140186,0.0223063,-0.0434736,0.0167889,0.1230718,-0.0497412,-0.0270705 ,-0.0208035,0.1312482,0.1373146,-0.020848,0.0107095,-0.0230565,0.11238 48,-0.0345271,0.0050415,-0.0376552,0.1331561,-0.233987,0.0226181,0.035 5008,-0.0191134,-0.1964086,-0.0890902,0.0143388,-0.1377788,-0.3462864, 0.1394853,-0.0202915,-0.0437075,-0.0156538,0.119947,0.0499283,-0.02756 39,0.0206742,0.1350651,0.1380684,0.0196911,0.0124199,0.0221987,0.10773 25,0.0329546,0.0069596,0.0361809,0.1369673,-0.9335631,0.2250932,-0.189 511,0.0436642,-0.4643265,-0.1139344,-0.5077072,0.1337859,-0.4378123,-0 .9383709,-0.2059517,-0.1988424,-0.0077191,-0.4591557,0.1162562,-0.5117 165,-0.125658,-0.4384081,0.4388369,-0.0034022,0.1440482,-0.0088766,0.4 875895,0.0041874,0.3438701,0.0023041,0.2831433,0.0357018,0.0003083,-0. 021773,-0.0011426,0.0058744,-0.0038008,0.0327269,-0.0043129,0.1553385, 0.2156499,-0.000956,-0.019687,0.0002419,0.0547711,0.0006163,-0.0643704 ,0.0010315,0.0384056|Polar=100.2906054,-0.3666822,86.9034152,8.9760565 ,0.5719317,62.7560372|HyperPolar=-140.06446,1.7388966,-82.7535665,2.76 88042,-78.0560463,-0.8124817,-5.2561917,-27.494265,0.6953643,-25.83853 6|PG=C01 [X(C9H12O2)]|NImag=1||0.20638856,0.06369868,0.61873108,0.2026 2389,-0.13016050,0.31556229,0.10458945,-0.11255874,-0.06296975,0.19783 972,-0.01022084,-0.00906819,0.00422757,0.14272589,0.52571771,-0.009695 41,0.00773590,-0.00344659,0.23471600,0.02772499,0.51487268,0.06595735, -0.10417749,-0.03937146,-0.11187580,-0.00310864,-0.00412543,0.19232404 ,-0.00841701,-0.00504660,0.00421252,0.00520385,-0.01188492,0.00312396, -0.14896402,0.53434658,0.00113650,0.00705656,0.00122470,-0.00397003,-0 .00346334,-0.00424323,0.22626533,-0.03112625,0.51169528,-0.07848663,0. 06264795,0.02759495,0.06803901,0.00697806,0.00140923,0.10691962,0.0085 6573,-0.00933310,0.20385539,-0.06836883,-0.31884334,0.03974405,0.10474 408,-0.00653084,-0.00744442,0.11367151,-0.01073866,-0.00787855,-0.0670 9190,0.60651256,0.02318986,-0.05378500,-0.06629129,-0.03380400,-0.0038 8717,0.00062132,-0.05695575,-0.00343419,-0.00408527,0.20156498,0.14201 431,0.33023310,-0.01673121,0.00781038,-0.03213795,-0.01984994,0.000123 17,0.00848474,-0.01129447,0.00027741,0.00060873,0.00811182,0.01394203, -0.00173850,0.04817153,0.02294791,-0.12043456,0.09471482,0.00220420,0. 00105692,0.00153922,0.00301096,-0.00074078,-0.00009837,0.00642086,-0.0 3025362,0.01772979,-0.03079012,0.14668429,-0.04169706,0.10746658,-0.11 412328,0.02118096,0.00018890,-0.00857117,0.00976531,-0.00027524,-0.000 42434,-0.00463210,-0.00482355,0.00391270,0.04357742,-0.11098123,0.1467 0690,0.00772516,-0.01451837,-0.00284780,-0.01135717,-0.00011064,0.0006 0027,-0.01991354,-0.00018401,0.00845316,-0.01726957,-0.00779029,-0.034 27271,-0.00012599,-0.00020227,0.00041935,0.04926967,-0.00685122,-0.029 08977,-0.01947688,-0.00333705,-0.00069190,0.00007125,-0.00295228,0.001 18923,-0.00117374,-0.02239331,-0.10903981,-0.09385077,0.00016692,-0.00 080737,0.00008364,0.03000219,0.13370247,-0.00491163,0.00312866,0.00312 748,0.00959507,0.00007833,-0.00041081,0.02104922,-0.00006096,-0.008648 81,-0.04487044,-0.10641647,-0.12496807,0.00042690,-0.00014078,0.000115 85,0.04721258,0.10948505,0.15858420,-0.05359928,0.03686568,0.02076598, -0.15729276,-0.11776378,-0.15656659,0.04039277,0.01920860,-0.00174618, -0.02732940,-0.03060734,0.01285875,0.00199711,-0.00206128,-0.00322516, 0.00331007,0.00032771,-0.00346251,0.37672377,-0.06755105,0.07687960,0. 03663131,0.01045111,-0.13448437,-0.08773289,0.13122771,-0.05322186,0.0 3093125,-0.06047735,-0.07629919,0.03048113,0.00849659,-0.00227115,-0.0 0798816,0.00890960,0.00274571,-0.00783946,0.01945312,0.61197051,-0.034 86744,0.03755657,0.01911701,-0.10144844,-0.10800008,-0.20470471,0.0396 7860,0.01887724,0.00640145,-0.02495220,-0.03482091,0.01451549,0.006408 11,-0.00117616,-0.00483825,0.00325916,0.00069782,-0.00339745,0.2397939 2,0.00121598,0.40733855,-0.00339030,0.00340223,0.00157677,-0.00875433, 0.00572612,-0.02449082,0.00652054,-0.00044176,-0.00208457,-0.00291080, -0.00315489,0.00114222,0.00016936,-0.00005247,-0.00027525,0.00040715,0 .00025060,-0.00028088,-0.08961724,0.04448573,-0.06440862,0.09565044,0. 00036572,-0.00048461,-0.00003796,-0.00471423,0.00670584,-0.00596885,-0 .00098234,-0.00299074,-0.00041325,0.00068747,0.00048653,-0.00005457,-0 .00012487,0.00016777,-0.00010466,-0.00013912,-0.00013316,0.00001965,0. 04931199,-0.08460536,0.06727976,-0.05878981,0.11389500,0.00239682,-0.0 0285603,-0.00168535,-0.02614209,0.00386884,-0.02104714,-0.00455873,0.0 0004731,0.00179926,0.00118639,0.00233493,-0.00126909,-0.00021456,-0.00 000421,0.00051503,-0.00003620,0.00011905,0.00031846,-0.06027056,0.0711 8467,-0.11959395,0.09235264,-0.07965973,0.14010344,-0.02565245,0.02895 072,0.01385001,0.03753808,-0.02073521,-0.00343516,-0.15515734,0.126301 34,-0.14826844,-0.05298264,-0.03546079,0.01815623,0.00313786,-0.000155 37,-0.00332707,0.00187979,0.00214575,-0.00296633,-0.07276792,-0.051747 94,-0.01698251,0.00138402,0.01571242,-0.00326425,0.37584990,0.06076854 ,-0.07797198,-0.03568158,-0.13481050,-0.04747843,-0.03387553,-0.004737 09,-0.14750840,0.09372999,0.07181978,0.08007586,-0.03368934,-0.0090809 6,0.00251377,0.00821683,-0.00891566,-0.00264977,0.00816298,0.04849472, -0.29522126,0.04693544,0.01104229,-0.03255488,0.00570426,-0.02804050,0 .61262321,-0.02105758,0.03029298,0.01448423,0.03207645,-0.02255019,0.0 0351530,-0.09979169,0.11303462,-0.19380141,-0.03176599,-0.03361561,0.0 1529521,0.00275941,-0.00043815,-0.00299338,0.00595703,0.00117640,-0.00 433750,-0.01524470,-0.05824068,-0.08147581,-0.00384396,0.02075725,0.00 127077,0.23856143,0.00544868,0.40757341,-0.00286507,0.00315175,0.00131 386,0.00654560,0.00037639,-0.00205697,-0.00874069,-0.00411011,-0.02462 795,-0.00346231,-0.00342816,0.00139336,0.00040490,-0.00024492,-0.00029 471,0.00017335,0.00006709,-0.00027036,0.00087948,-0.01141303,-0.004853 50,-0.00036635,0.00007641,0.00100500,-0.09129036,-0.04070605,-0.067938 65,0.09774289,-0.00068647,0.00055995,0.00013208,0.00105098,-0.00302630 ,0.00019066,0.00641007,0.00647344,0.00791870,-0.00044251,-0.00057168,0 .00006885,0.00013101,-0.00012242,-0.00003821,0.00013626,0.00015913,0.0 0009057,-0.01611609,-0.03052472,-0.02241530,-0.00013472,-0.00057387,-0 .00018246,-0.04574732,-0.07561061,-0.06370956,0.05388226,0.10335843,0. 00110652,-0.00225757,-0.00138825,-0.00450516,-0.00022388,0.00180856,-0 .02589713,-0.00189174,-0.02082715,0.00243021,0.00287075,-0.00152879,-0 .00003110,-0.00014240,0.00031006,-0.00020790,-0.00001110,0.00052045,-0 .00424890,-0.00737374,-0.00025572,0.00100221,0.00013121,0.00002727,-0. 06414086,-0.06768831,-0.12691339,0.09685559,0.07596508,0.14854780,-0.0 0307772,0.00298567,0.00162982,0.00254126,-0.00107129,-0.00037716,-0.03 488303,0.02375731,0.00115048,-0.00472318,-0.00997731,0.00416778,0.0004 8379,-0.00029654,-0.00035208,-0.00030062,-0.00071850,0.00047316,0.0006 1600,-0.00088692,-0.00598577,-0.00003832,0.00055193,0.00022496,-0.0048 7081,0.02608009,-0.00457556,-0.00130390,0.00019860,0.00076914,0.040039 88,-0.00090762,0.00083476,0.00042646,0.00105435,0.00031661,-0.00064085 ,0.02794954,-0.21332527,-0.01870595,-0.00628213,-0.00515589,0.00178014 ,0.00009310,-0.00004674,0.00000888,-0.00002407,0.00026977,0.00048657,0 .00187265,-0.00106305,-0.00020100,-0.00002458,-0.00015460,0.00005634,0 .01252086,-0.02421982,0.00651378,0.00002079,0.00035308,0.00068512,-0.0 3629053,0.26125593,0.00176046,-0.00138973,-0.00083330,-0.00128217,0.00 081415,-0.00001125,0.00129069,-0.01941177,-0.03423584,0.00268779,0.005 25707,-0.00149395,-0.00028441,0.00019530,0.00020256,0.00071552,0.00073 403,-0.00037781,-0.00235271,0.00170770,0.00177690,0.00014253,0.0001936 4,-0.00015339,-0.00649177,0.01647747,0.00075078,0.00041909,0.00073333, -0.00045623,0.00578546,0.02474495,0.05031880,-0.00441118,0.00971968,0. 00465981,-0.03592276,-0.02711197,0.00003202,0.00253800,0.00104834,-0.0 0030731,-0.00311359,-0.00299241,0.00146003,-0.00028726,0.00070286,0.00 050234,0.00048721,0.00030530,-0.00033588,-0.00558634,-0.02611987,-0.00 611847,-0.00130794,-0.00020809,0.00074568,0.00060323,0.00117561,-0.005 92557,-0.00004807,-0.00056510,0.00019351,-0.00036143,-0.00032975,0.000 16500,0.04145767,0.00611280,-0.00505327,-0.00204349,-0.03129975,-0.213 83537,0.00892865,-0.00102229,0.00032400,0.00066544,0.00088214,0.000816 03,-0.00036587,-0.00000371,0.00032047,-0.00045763,-0.00008717,-0.00003 917,-0.00001574,-0.01247788,-0.02219322,-0.00767822,-0.00001168,0.0004 3211,-0.00065103,-0.00177257,-0.00096045,0.00016222,0.00001498,-0.0001 3089,-0.00005921,0.00032514,-0.00009663,-0.00022921,0.04005051,0.26189 605,0.00291590,-0.00549076,-0.00188726,-0.00003662,0.00963513,-0.03270 101,-0.00135149,-0.00077145,-0.00001884,0.00183390,0.00144311,-0.00077 794,0.00070242,-0.00070925,-0.00044260,-0.00029275,-0.00020293,0.00019 110,-0.00748826,-0.01761224,-0.00055999,0.00040500,-0.00069288,-0.0005 3117,-0.00248528,-0.00180941,0.00169121,0.00013995,-0.00019529,-0.0001 6714,0.00018699,0.00022544,-0.00008747,0.00750112,-0.01336127,0.048253 84,-0.00703177,0.00736189,0.00439732,0.01333073,0.00677460,0.00033186, -0.04980975,-0.01621445,-0.03374353,-0.01163284,-0.00869869,0.01113911 ,0.00097096,-0.00022186,-0.00086448,0.00083196,0.00016415,-0.00088206, -0.00626015,-0.00962015,-0.00487013,-0.00056229,-0.00000320,0.00046319 ,-0.01320974,0.01112591,-0.03018747,0.00162457,0.00125803,-0.00369625, 0.00487589,-0.00045020,-0.00138518,0.00029752,0.00028055,-0.00076577,0 .41717889,-0.00152997,0.00119053,0.00149236,0.00671348,-0.02665304,0.0 1958471,-0.00889052,-0.08206948,-0.05206459,-0.00070503,-0.00068642,0. 00221690,0.00017488,-0.00006784,-0.00022470,-0.00015279,-0.00024525,-0 .00010980,-0.00201252,-0.00514851,0.00067275,0.00000425,0.00007489,-0. 00024259,-0.00108216,0.01405261,0.00519013,0.00227408,-0.00064062,-0.0 0063751,-0.00395437,-0.01787188,-0.02700755,0.00122187,-0.00038485,0.0 0056774,-0.00158423,0.46253822,0.00394588,-0.00523779,-0.00413622,-0.0 0632962,0.02596930,-0.00227546,-0.04422728,-0.05849436,-0.18985653,0.0 1405805,0.00783048,-0.01523286,-0.00053210,0.00002181,0.00065184,-0.00 057901,-0.00002919,0.00079832,0.00022892,0.00438800,-0.00057556,0.0005 5883,-0.00011258,-0.00020414,-0.01934735,-0.00378615,-0.03247596,-0.00 135636,0.00104312,0.00032713,-0.00219724,-0.01454729,-0.01200986,-0.00 003317,0.00070762,-0.00268711,0.02481204,0.01322070,0.46648365,0.00039 204,-0.00054154,-0.00025770,-0.00070833,0.00020352,-0.00006046,0.00362 805,0.00130897,0.00553796,0.00051732,0.00063859,-0.00041340,-0.0000798 3,0.00000267,0.00008177,-0.00009859,-0.00000219,0.00008869,0.00022201, 0.00046315,0.00020802,0.00008059,-0.00003821,-0.00002755,-0.00012712,- 0.00078320,-0.00056892,-0.00009370,0.00010581,0.00014320,0.00010499,0. 00014604,-0.00002179,0.00006404,-0.00007496,-0.00006246,-0.11591028,-0 .04202628,0.07765628,0.13552337,0.00042400,-0.00065918,-0.00033938,-0. 00091451,-0.00172583,-0.00077044,0.00191101,0.00519797,-0.00398727,0.0 0057075,0.00079555,-0.00104406,-0.00007345,0.00001188,0.00009683,-0.00 000033,0.00007852,0.00009778,0.00072271,0.00101035,0.00021405,-0.00000 463,-0.00002285,0.00002091,0.00044763,-0.00135327,-0.00003181,-0.00017 953,0.00006728,0.00023969,-0.00005689,-0.00007961,-0.00052144,-0.00028 544,-0.00005377,0.00045026,-0.03942855,-0.05111315,0.03699622,0.052471 39,0.07320745,0.00132271,-0.00162654,-0.00058604,-0.00196038,-0.000303 27,-0.00038571,0.01226082,0.00118971,-0.03883622,0.00183951,0.00159377 ,-0.00170828,-0.00021730,0.00008448,0.00013899,-0.00013470,-0.00003167 ,0.00011026,0.00107780,0.00188731,0.00074003,0.00003510,0.00000198,-0. 00007507,0.00112435,-0.00269251,0.00019885,-0.00052233,-0.00006061,0.0 0048624,0.00008519,-0.00056107,-0.00047930,0.00007321,-0.00001441,0.00 004903,0.07865379,0.04003466,-0.10519718,-0.09798151,-0.04650906,0.139 80142,0.00039407,0.00037902,0.00023305,-0.00014024,-0.00032283,-0.0000 5900,-0.01096286,-0.00006152,-0.01679207,0.00107064,-0.00059967,0.0014 8347,-0.00003609,-0.00002459,-0.00001112,-0.00014516,-0.00002317,0.000 00728,-0.00010573,-0.00007330,0.00010531,0.00001182,0.00000282,-0.0000 0045,-0.00024652,-0.00016526,-0.00014355,0.00006677,-0.00000328,-0.000 15853,0.00012754,-0.00027349,-0.00022643,0.00006320,0.00001773,0.00006 840,-0.17036112,0.05704014,-0.04755034,-0.02399708,0.00368954,0.000995 33,0.20782536,-0.00006682,0.00007771,0.00016962,0.00037528,-0.00162290 ,-0.00009746,-0.00445036,0.00517118,-0.00106494,-0.00050897,0.00002152 ,0.00026704,-0.00000353,-0.00001533,0.00003173,0.00005243,0.00008842,0 .00003457,-0.00025615,-0.00048040,-0.00026479,-0.00007786,-0.00001062, 0.00006494,-0.00035185,0.00054653,-0.00167697,0.00000253,0.00013965,-0 .00009581,-0.00055026,0.00009981,-0.00068454,0.00011809,-0.00018234,0. 00017297,0.05548511,-0.05727318,0.01834950,-0.00333110,0.00458102,-0.0 0046182,-0.06942886,0.07775714,-0.00046683,0.00089215,0.00039959,0.001 03157,0.00002297,-0.00016178,-0.02671884,0.00255901,-0.02120784,-0.000 70908,-0.00039880,-0.00168626,0.00007089,0.00001245,-0.00013991,0.0001 3752,0.00002878,-0.00021889,-0.00033651,-0.00102664,-0.00024684,-0.000 11627,0.00002688,0.00004417,-0.00128372,-0.00013933,-0.00270080,-0.000 07852,0.00022267,-0.00052236,-0.00040363,-0.00027946,-0.00025954,-0.00 001789,0.00007016,0.00002285,-0.04697538,0.01925760,-0.04807913,0.0121 6027,-0.00204562,0.00426352,0.06461238,-0.02260119,0.06721931,-0.01146 078,0.00828956,0.01155669,-0.04932555,0.01732587,-0.03181789,0.0130700 0,-0.00748925,-0.00043010,-0.00714074,-0.00743171,0.00397090,0.0008315 5,-0.00013628,-0.00088817,0.00097232,0.00024871,-0.00084774,-0.0133628 1,-0.00896207,-0.03079936,0.00156083,-0.00109702,-0.00374864,-0.006040 59,0.00988806,-0.00435486,-0.00056258,-0.00001040,0.00046755,0.0002694 4,-0.00025020,-0.00078918,0.00495246,0.00006544,-0.00087228,-0.0595808 6,-0.00218728,-0.00143955,-0.00045990,-0.01870970,0.00412097,-0.002252 56,0.02358022,-0.00249137,0.41723139,0.00015271,-0.00034079,-0.0016171 1,0.01057802,-0.08889829,0.05816758,-0.00706301,-0.02386151,-0.0207625 0,0.00146428,0.00108584,-0.00129023,0.00016377,-0.00025045,0.00006952, -0.00016535,-0.00007868,0.00020115,0.00263462,0.01411978,-0.00209922,- 0.00223765,-0.00055471,0.00065745,0.00201891,-0.00508254,-0.00082498,- 0.00002290,0.00005567,0.00024799,-0.00122935,-0.00029533,-0.00042456,0 .00361616,-0.02017869,0.02658714,-0.00008250,-0.18549151,0.00000128,-0 .00865671,-0.02741257,0.00789100,0.01061501,-0.02571158,0.00319516,0.0 0109726,0.46395503,0.01393181,-0.00728051,-0.01573844,-0.04254956,0.06 479676,-0.18352617,-0.00719709,-0.02702064,-0.00480717,0.00412523,0.00 543882,-0.00392195,-0.00057008,-0.00001670,0.00080325,-0.00054208,-0.0 0005127,0.00066127,-0.01915168,0.00666558,-0.03239165,-0.00149876,-0.0 0106604,0.00030569,0.00025392,-0.00462964,-0.00086079,0.00056015,0.000 11629,-0.00018459,-0.00011116,-0.00057723,-0.00274904,-0.00172593,0.01 414348,-0.00977865,-0.00144706,-0.00693288,-0.05714981,0.00361329,0.01 662398,0.00038207,-0.00164805,0.00695119,0.00289013,0.02465173,-0.0138 2053,0.46501494,0.00049392,-0.00061003,-0.00042645,0.00356041,-0.00158 097,0.00555593,-0.00069441,-0.00021998,-0.00005834,0.00039330,0.000533 71,-0.00022230,-0.00009838,0.00000075,0.00008691,-0.00007842,-0.000005 27,0.00007968,-0.00012161,0.00078841,-0.00052685,-0.00009209,-0.000110 23,0.00013270,0.00019951,-0.00045736,0.00017928,0.00008134,0.00003774, -0.00002585,0.00007072,0.00007638,-0.00006678,0.00010321,-0.00014882,- 0.00001988,0.00003633,0.00795909,0.00373945,0.00104573,-0.00035562,-0. 00020762,-0.00007719,0.00013680,0.00005553,-0.11444838,0.03899385,0.07 917531,0.13364530,-0.00066216,0.00084193,0.00118907,-0.00254390,0.0049 9493,0.00625881,0.00099946,-0.00179497,0.00069559,-0.00051622,-0.00076 562,0.00033430,0.00001084,0.00008199,-0.00010094,0.00008691,0.00002056 ,-0.00010473,-0.00053332,-0.00150103,-0.00004990,0.00021062,0.00007639 ,-0.00026449,-0.00076293,0.00114607,-0.00019621,0.00000080,-0.00002252 ,-0.00001753,0.00027895,-0.00003656,-0.00045351,0.00004805,-0.00013758 ,0.00054032,0.01796526,-0.02649769,-0.01813688,0.00033928,-0.00039580, -0.00046525,0.00017832,-0.00202225,0.00000859,0.03634736,-0.04848543,- 0.03534303,-0.04828207,0.07014784,0.00177683,-0.00149005,-0.00173057,0 .01213771,0.00095915,-0.03856741,-0.00190346,0.00026344,-0.00033078,0. 00132704,0.00159167,-0.00048075,-0.00013376,0.00003267,0.00010660,-0.0 0021456,-0.00008683,0.00012890,0.00114673,0.00257919,0.00034090,-0.000 51081,0.00004803,0.00047565,0.00100238,-0.00188508,0.00062662,0.000035 22,0.00000024,-0.00007616,0.00008878,0.00000849,0.00002511,0.00009850, 0.00057800,-0.00041968,0.00495320,-0.00941988,-0.00102940,-0.00018074, 0.00039966,0.00088112,0.00003171,-0.00019536,0.00007063,0.07997608,-0. 03839901,-0.10928294,-0.09986155,0.04452530,0.14473808,0.00109019,0.00 049930,0.00150712,-0.01085166,0.00126837,-0.01671747,-0.00014177,0.000 29792,-0.00004118,0.00038824,-0.00039625,0.00020922,-0.00014566,0.0000 2710,0.00000816,-0.00003560,0.00002561,-0.00001036,-0.00023590,0.00018 539,-0.00010140,0.00006695,0.00001319,-0.00015594,-0.00009972,0.000059 82,0.00011354,0.00001326,-0.00000315,-0.00000181,0.00006053,-0.0000257 1,0.00006388,0.00014315,0.00028365,-0.00019838,-0.00289541,-0.01092631 ,-0.00237526,-0.00008378,-0.00021604,0.00002358,0.00103193,0.00037213, 0.00007335,-0.17236980,-0.05220938,-0.05085181,-0.02400102,-0.00320753 ,0.00081688,0.21030101,0.00052651,-0.00001026,-0.00020324,0.00619051,0 .00504104,0.00280428,-0.00045828,-0.00162015,0.00001921,0.00008724,0.0 0014168,-0.00018795,-0.00005541,0.00009145,-0.00001797,0.00000006,-0.0 0001379,-0.00002468,0.00043436,0.00042767,0.00184924,0.00000323,0.0001 4427,0.00013494,0.00026582,-0.00055583,0.00024614,0.00008365,-0.000006 98,-0.00006765,-0.00012128,-0.00016592,-0.00018453,0.00056981,0.000030 76,0.00070456,-0.02382871,-0.02444117,-0.00841321,-0.00017575,-0.00201 966,0.00008129,-0.00040589,-0.00059194,-0.00025121,-0.05068874,-0.0532 5480,-0.01776677,0.00319772,0.00445454,0.00045497,0.06332783,0.0728762 0,-0.00067329,0.00050349,-0.00167126,-0.02645967,-0.00063745,-0.021187 59,0.00100807,-0.00012132,-0.00016250,-0.00047959,-0.00089717,0.000341 63,0.00013412,-0.00001449,-0.00022138,0.00007086,-0.00000693,-0.000141 97,-0.00125833,0.00033269,-0.00259247,-0.00008231,-0.00018503,-0.00052 719,-0.00030345,0.00101630,-0.00017763,-0.00011241,-0.00002750,0.00003 912,-0.00002583,-0.00008007,0.00000910,-0.00036770,0.00030266,-0.00020 597,-0.00384957,-0.00463608,0.00226106,0.00004584,-0.00012311,0.000074 55,0.00005635,0.00018232,0.00065586,-0.05020862,-0.01868490,-0.0500909 0,0.01237349,0.00182748,0.00439342,0.06862562,0.02173218,0.06962079,-0 .02368266,0.03155301,-0.02433925,-0.00574415,-0.00105398,-0.00081634,- 0.02151748,-0.00126815,-0.00058034,-0.12147496,0.06767529,-0.09626396, 0.00324333,-0.00070410,-0.00008023,-0.01731696,0.00028627,-0.01791205, -0.00179172,0.00684184,0.00106875,0.00082315,-0.00048788,0.00056939,0. 00385729,-0.00610678,0.00472968,0.00046722,0.00017747,-0.00045754,-0.0 0024727,0.00113797,0.00045109,0.00058487,-0.00017494,-0.00056471,-0.00 155794,0.00000900,0.00042029,0.00007404,0.00006704,-0.00040939,-0.0004 9780,-0.00008598,0.00011913,0.00099046,0.00026287,0.00078153,-0.000009 49,0.00001126,-0.00028878,-0.00065809,-0.00011172,-0.00009936,0.266736 46,0.03055460,-0.05259606,0.02176836,-0.00233791,-0.00000016,-0.000147 95,-0.00147888,0.00171287,-0.00010704,0.06274319,-0.09460553,0.0418629 7,-0.00145332,-0.00278116,-0.00209927,-0.01176205,0.00899850,-0.010279 13,0.00068239,0.00151006,0.00119026,0.00003562,0.00002914,-0.00018192, 0.00005269,-0.00088383,0.00043080,0.00011578,-0.00005640,-0.00018735,0 .00079316,-0.00035988,-0.00025735,-0.00010049,-0.00009349,-0.00001375, 0.00006169,0.00086037,-0.00039379,0.00002227,-0.00012916,-0.00003087,0 .00066445,-0.00054264,-0.00034479,0.00052930,0.00002221,-0.00031336,-0 .00002660,0.00000945,0.00003114,-0.00028165,-0.00006622,0.00018791,-0. 01793472,0.37963992,-0.02863210,0.03449142,-0.00855307,0.00194757,-0.0 0118580,-0.00067115,-0.00214123,-0.00173866,-0.00010930,-0.08291127,0. 04146887,-0.10015292,0.00031987,-0.00055102,0.00103219,-0.02429525,0.0 0090650,-0.02155986,-0.00255648,0.00021466,-0.00174784,0.00042737,-0.0 0030166,0.00058287,0.00190423,-0.00036055,0.00242378,0.00011421,-0.000 03302,-0.00022524,-0.00093939,0.00091177,0.00050813,0.00031487,0.00003 870,-0.00031174,0.00319942,-0.00113572,-0.00006957,0.00003173,0.000246 59,0.00012419,-0.00152746,0.00059401,-0.00033412,0.00075821,-0.0000431 3,0.00080337,-0.00004977,-0.00001388,-0.00008138,-0.00052364,0.0001843 8,-0.00006489,0.17987165,0.01246882,0.20705075,-0.12379851,-0.06184376 ,-0.10051535,-0.02147761,0.00173154,-0.00049231,-0.00569273,0.00120332 ,-0.00075251,-0.02479396,-0.03066956,-0.02642391,-0.01708532,0.0011453 9,-0.01768781,0.00328004,0.00059436,-0.00000786,0.00397312,0.00576367, 0.00504604,0.00046220,-0.00016241,-0.00046327,-0.00192699,-0.00683663, 0.00068048,0.00083152,0.00044155,0.00059798,0.00059069,0.00019261,-0.0 0055466,-0.00028335,-0.00116256,0.00039363,0.00097642,-0.00032253,0.00 077037,-0.00000908,0.00000464,-0.00028976,-0.00065048,0.00012798,-0.00 009622,-0.00155606,0.00001251,0.00042741,0.00007244,-0.00004849,-0.000 41215,-0.00050817,0.00007832,0.00012874,0.02000960,0.00710436,0.012395 89,0.26728244,-0.05762378,-0.08796675,-0.03947444,0.00201768,0.0015487 6,0.00020646,0.00233737,-0.00013772,0.00019336,-0.02944271,-0.04835810 ,-0.02346788,0.01352247,0.00814870,0.01221012,0.00132130,-0.00294835,0 .00188665,-0.00024527,-0.00097548,-0.00070091,-0.00013161,-0.00006352, 0.00020439,-0.00048173,0.00171459,-0.00102523,-0.00007369,-0.00000223, 0.00014033,0.00007071,-0.00009796,0.00003564,-0.00074302,-0.00028768,0 .00020614,-0.00058716,0.00002177,0.00025695,0.00002961,0.00000952,-0.0 0002088,0.00032033,-0.00005434,-0.00018541,-0.00019107,0.00077917,0.00 043164,-0.00002737,-0.00011558,0.00002539,-0.00058110,-0.00051913,0.00 033205,-0.00945446,-0.07232332,-0.01127363,0.01036518,0.38011837,-0.08 690606,-0.03932012,-0.10451673,-0.00201014,0.00187042,-0.00000419,0.00 210118,0.00117938,-0.00059756,-0.03089632,-0.03612115,-0.01165921,-0.0 2361977,0.00113947,-0.02094940,0.00040309,0.00033283,0.00116168,0.0019 0219,0.00014319,0.00240692,0.00010795,0.00003962,-0.00021255,-0.002590 13,0.00001860,-0.00181637,0.00042973,0.00026233,0.00060742,0.00031875, -0.00003316,-0.00031229,-0.00099937,-0.00093813,0.00047110,0.00072767, -0.00001359,0.00082001,-0.00004787,0.00001977,-0.00008188,-0.00051062, -0.00017384,-0.00008485,0.00321144,0.00112193,0.00001354,0.00002570,-0 .00026040,0.00011194,-0.00157120,-0.00057538,-0.00034639,0.01211525,0. 00642721,0.01382636,0.18046776,-0.00645479,0.20604227,-0.03168467,0.02 500270,-0.02844443,-0.00079558,-0.00013262,-0.00027503,-0.00077809,0.0 0017323,-0.00027113,-0.03281372,-0.02251732,-0.03013631,-0.00157473,-0 .00153451,-0.00195144,-0.00146363,0.00163117,-0.00183240,-0.00000930,- 0.00009035,0.00023067,-0.00006845,0.00008847,-0.00015029,-0.00005032,0 .00006532,0.00021477,-0.00006775,-0.00007637,-0.00014717,-0.00001522,- 0.00014454,-0.00002741,-0.00001494,0.00014212,-0.00001317,-0.00106855, -0.00005721,-0.00021311,-0.00001240,-0.00004359,0.00006810,-0.00103624 ,-0.00072656,0.00118393,-0.00107625,0.00008566,-0.00021530,-0.00001013 ,0.00003984,0.00007018,-0.00099739,0.00068156,0.00120668,-0.08059352,- 0.04719188,-0.03826899,-0.07907039,0.04767318,-0.03495943,0.46679257,0 .03918082,0.01575792,0.02448330,-0.00080215,0.00064948,0.00019296,0.00 079703,0.00064977,-0.00020531,-0.03679879,0.01911984,-0.02153937,-0.00 437740,-0.00161742,-0.00178803,0.00457035,-0.00188824,0.00180958,0.002 31648,-0.00077448,0.00111539,-0.00011702,0.00016225,-0.00040922,-0.002 33557,-0.00068717,-0.00115277,0.00012803,0.00014304,0.00042763,0.00013 496,-0.00019989,-0.00035986,-0.00014280,-0.00022875,0.00035546,0.00040 857,-0.00019415,0.00035016,-0.00008552,-0.00001022,0.00000385,-0.00150 203,-0.00001639,0.00088706,-0.00038690,-0.00016151,-0.00034441,0.00008 567,-0.00001270,-0.00000890,0.00144196,0.00003049,-0.00089810,-0.03466 455,-0.15660912,-0.04293092,0.03520066,-0.16291634,0.03883530,-0.00223 307,0.35360110,-0.02610930,0.02010262,-0.02616935,0.00047879,0.0001335 6,0.00098632,0.00051724,-0.00016093,0.00096777,-0.02848114,-0.01719887 ,-0.02840709,-0.00380590,-0.00113998,-0.00158911,-0.00354415,0.0011940 4,-0.00143044,0.00023151,-0.00023334,-0.00007516,-0.00012637,0.0000848 4,-0.00014387,0.00011121,0.00019621,-0.00012393,-0.00012120,-0.0000670 7,-0.00012562,0.00007693,-0.00017666,-0.00013737,0.00007265,0.00017052 ,-0.00010866,-0.00006147,0.00014229,-0.00020045,-0.00000508,-0.0000115 9,0.00005712,0.00143110,0.00070934,-0.00015928,-0.00008535,-0.00013913 ,-0.00022669,-0.00000026,0.00000796,0.00005731,0.00149993,-0.00072589, -0.00024707,-0.03909652,-0.05080275,-0.07366891,-0.03631077,0.04673007 ,-0.06884821,0.04484033,-0.00301382,0.45149853,0.00057250,0.00153889,- 0.00053958,-0.00008468,0.00000918,-0.00014815,-0.00008193,-0.00000105, -0.00014733,0.00059474,-0.00158233,-0.00066780,-0.00028767,-0.00015443 ,-0.00018500,-0.00029344,0.00017735,-0.00018693,0.00004213,0.00012552, 0.00016641,0.00001709,0.00001180,-0.00001316,0.00004174,-0.00013460,0. 00015968,0.00001687,-0.00001152,-0.00001401,0.00003567,-0.00000483,0.0 0000286,0.00003552,0.00000412,0.00000320,-0.00036867,-0.00000467,0.000 05899,-0.00005636,-0.00001681,0.00001487,0.00002278,-0.00034266,0.0001 9698,-0.00036565,0.00000876,0.00005801,-0.00005568,0.00001723,0.000015 64,0.00003173,0.00033051,0.00021399,0.00127313,-0.00506622,-0.01549239 ,0.00154275,0.00570660,-0.01472575,-0.04216223,-0.00094825,0.03928694, 0.04552604,-0.00279114,-0.00359938,0.00235581,-0.00016049,-0.00008636, -0.00005492,0.00015265,-0.00009238,0.00003944,0.00273596,-0.00346012,- 0.00247473,0.00048800,0.00039011,0.00060517,-0.00047467,0.00042954,-0. 00056568,-0.00011614,0.00003250,-0.00002208,0.00000178,-0.00000918,0.0 0001253,0.00011150,0.00002337,0.00002793,0.00000030,-0.00000712,-0.000 01156,0.00000968,0.00000914,-0.00000513,-0.00000979,0.00000589,0.00000 597,-0.00023813,0.00003720,0.00006836,-0.00002170,0.00001153,0.0000097 9,0.00001977,0.00003595,0.00008127,0.00025003,0.00003701,-0.00005659,0 .00001997,0.00001084,-0.00001178,-0.00000378,0.00002873,-0.00009774,-0 .00924263,-0.00673358,-0.02552934,0.00938576,-0.00923917,0.02650512,-0 .00080564,-0.03072834,0.00416996,0.00077893,0.04596233,-0.00042530,0.0 0050547,-0.00103687,0.00012256,-0.00002411,0.00025152,0.00013096,0.000 00301,0.00025458,-0.00028724,-0.00062785,-0.00119669,0.00000496,0.0000 5835,-0.00024446,-0.00002156,-0.00002223,-0.00027802,0.00008184,-0.000 13473,-0.00013592,-0.00004697,0.00002299,-0.00002152,0.00009074,0.0001 4171,-0.00012683,-0.00004744,-0.00002135,-0.00002341,-0.00000637,-0.00 005682,-0.00001128,-0.00000578,0.00005792,-0.00000788,-0.00007746,0.00 002451,-0.00019865,0.00005432,-0.00001271,0.00004253,-0.00033003,-0.00 013211,0.00026447,-0.00006440,-0.00001017,-0.00020290,0.00005568,0.000 01001,0.00004255,-0.00032986,0.00012611,0.00026668,-0.00626512,-0.0152 3082,-0.02207405,-0.00547984,0.01603792,-0.01984402,0.03400819,0.00421 641,-0.19994898,-0.02897250,-0.00528180,0.25304626,-0.00172812,0.00039 630,0.00014173,0.00019651,-0.00002853,0.00000327,0.00019371,0.00002390 ,0.00000093,-0.00175281,-0.00044131,0.00016383,0.00007482,0.00011595,- 0.00015130,0.00006240,-0.00011009,-0.00015590,-0.00007304,-0.00025088, -0.00005200,-0.00004710,0.00003506,-0.00003055,-0.00006557,0.00025557, -0.00003484,-0.00004804,-0.00003274,-0.00003319,0.00000482,-0.00005674 ,-0.00000168,0.00000656,0.00005728,0.00000071,0.00012310,0.00004029,-0 .00006659,-0.00001554,-0.00002475,0.00002671,-0.00010485,-0.00006857,0 .00005336,0.00012101,-0.00003886,-0.00006774,-0.00001520,0.00002363,0. 00002801,-0.00010287,0.00006754,0.00005695,-0.02297134,-0.01572556,-0. 00394845,-0.02217230,0.01621845,-0.00297538,-0.19142824,0.00012944,0.0 4920405,-0.00599652,-0.00009017,0.00781003,0.24573966,0.00093973,-0.00 370639,-0.00251142,0.00016941,-0.00004709,0.00020675,-0.00018247,-0.00 003408,-0.00020165,-0.00093948,-0.00374348,0.00231403,0.00056527,-0.00 005994,-0.00007914,-0.00055548,-0.00005795,0.00007643,-0.00013890,0.00 007022,-0.00017942,0.00001641,-0.00001699,0.00004176,0.00015023,0.0000 4357,0.00018514,-0.00001669,-0.00001418,-0.00004307,-0.00003459,0.0000 3205,0.00003689,0.00003415,0.00003292,-0.00003587,0.00007209,0.0000012 6,-0.00005237,0.00000528,0.00000450,0.00000039,-0.00004329,0.00000528, 0.00000737,-0.00008108,0.00000177,0.00005187,-0.00000528,0.00000369,-0 .00000069,0.00004867,-0.00000071,-0.00000686,-0.02673546,-0.00500534,- 0.00643392,0.02769784,-0.00633892,0.00600090,-0.00002966,-0.03406305,0 .00002877,-0.00044149,0.00694197,0.00035035,-0.00049523,0.04595009,-0. 00066898,0.00117650,-0.00011203,0.00019490,-0.00001442,-0.00013586,0.0 0018606,0.00001635,-0.00014598,-0.00074261,-0.00135903,-0.00005048,-0. 00021041,-0.00011580,0.00003958,-0.00023833,0.00011433,0.00004997,-0.0 0018499,-0.00019353,-0.00005238,0.00001554,-0.00000875,0.00002106,-0.0 0017370,0.00020221,-0.00003196,0.00001479,0.00000655,0.00001922,0.0000 1583,0.00001100,0.00001569,0.00001749,-0.00001036,0.00001314,0.0001261 3,0.00001989,0.00003495,0.00000665,-0.00000910,0.00000040,-0.00006637, -0.00007906,-0.00002881,0.00012187,-0.00002407,0.00003654,0.00000654,0 .00000917,0.00000089,-0.00006256,0.00008179,-0.00002479,-0.01295984,-0 .00397487,0.00326942,-0.01142844,0.00370373,0.00380954,0.05508693,-0.0 0002634,-0.05195753,0.02091490,0.00023006,-0.00881877,-0.04997193,0.00 024373,0.05404856||0.00000410,-0.00001792,0.00000813,0.00000463,0.0000 1903,0.00000641,-0.00001366,0.00000195,-0.00000450,0.00001029,-0.00001 485,-0.00000158,-0.00000127,0.00000455,0.00000556,-0.00000638,-0.00000 142,-0.00000020,-0.00001238,-0.00000305,-0.00000321,0.00000021,-0.0000 0007,-0.00000038,-0.00000331,-0.00000602,-0.00000090,0.00000018,-0.000 00012,-0.00000022,0.00000771,0.00000408,-0.00000359,0.00000258,0.00000 182,0.00000067,0.00000544,0.00000088,-0.00000104,0.00000048,-0.0000007 7,0.00000057,-0.00000091,0.00000110,-0.00000016,0.00000707,0.00000023, -0.00000476,-0.00000039,0.00000095,-0.00000074,-0.00000168,-0.00000473 ,0.00000328,0.00000969,0.00000976,0.00000136,-0.00001062,0.00001230,-0 .00000399,0.00000230,-0.00001177,0.00000100,-0.00000463,0.00000622,-0. 00000202,0.00000056,-0.00000212,0.00000030|||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:45:59 2018.