Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6560. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\sta rt from product\TS_berny_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 2.02389 0.71439 -0.69908 C 1.13031 1.36321 0.11316 C 1.1303 -1.36321 0.11318 C 2.02388 -0.71441 -0.69907 H 2.59597 1.24068 -1.45665 H 2.59596 -1.24071 -1.45664 C -0.6419 0.68971 -1.00294 H -0.31394 1.43698 -1.69752 C -0.6419 -0.68971 -1.00294 H -0.31394 -1.43699 -1.69751 H 0.95828 -2.43593 0.02119 H 0.95829 2.43593 0.02116 C 0.69373 -0.77 1.42728 H -0.30544 -1.1599 1.70727 H 1.3904 -1.14045 2.20946 C 0.69373 0.77002 1.42727 H -0.30543 1.15992 1.70725 H 1.3904 1.14047 2.20945 C -2.37937 0. 0.3458 H -2.26412 0. 1.43701 H -3.41187 0. -0.02826 O -1.69816 1.165 -0.19452 O -1.69816 -1.165 -0.19451 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4288 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3173 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5064 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3708 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3173 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5064 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0716 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3794 calculate D2E/DX2 analytically ! ! R16 R(7,22) 1.4125 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0716 calculate D2E/DX2 analytically ! ! R18 R(9,23) 1.4125 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1085 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.111 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.54 calculate D2E/DX2 analytically ! ! R22 R(14,20) 2.2924 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1085 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.111 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0973 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4537 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4537 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2485 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.8443 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.0039 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.566 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 87.6132 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.2322 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.2924 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.5446 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 95.0801 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.7211 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 120.8993 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.5385 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 94.5659 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 87.6129 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 121.2322 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.2924 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 97.5445 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 95.0803 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 78.7212 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 120.8996 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 114.5385 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.2485 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 119.004 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.8443 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.8265 calculate D2E/DX2 analytically ! ! A26 A(2,7,22) 102.0647 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 134.2124 calculate D2E/DX2 analytically ! ! A28 A(8,7,22) 111.418 calculate D2E/DX2 analytically ! ! A29 A(9,7,22) 109.6631 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 107.8265 calculate D2E/DX2 analytically ! ! A31 A(3,9,23) 102.0645 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 134.2123 calculate D2E/DX2 analytically ! ! A33 A(7,9,23) 109.6631 calculate D2E/DX2 analytically ! ! A34 A(10,9,23) 111.4181 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 110.0629 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.5241 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 113.1897 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6704 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5939 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.4772 calculate D2E/DX2 analytically ! ! A41 A(13,14,20) 124.2234 calculate D2E/DX2 analytically ! ! A42 A(2,16,13) 113.1897 calculate D2E/DX2 analytically ! ! A43 A(2,16,17) 110.0629 calculate D2E/DX2 analytically ! ! A44 A(2,16,18) 107.5241 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 110.594 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 109.4772 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.6703 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 115.9432 calculate D2E/DX2 analytically ! ! A49 A(20,19,22) 108.6878 calculate D2E/DX2 analytically ! ! A50 A(20,19,23) 108.6878 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 108.2993 calculate D2E/DX2 analytically ! ! A52 A(21,19,23) 108.2994 calculate D2E/DX2 analytically ! ! A53 A(22,19,23) 106.5302 calculate D2E/DX2 analytically ! ! A54 A(14,20,19) 101.9456 calculate D2E/DX2 analytically ! ! A55 A(7,22,19) 107.0667 calculate D2E/DX2 analytically ! ! A56 A(9,23,19) 107.0668 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.9496 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -93.3576 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -168.631 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 31.8219 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 102.0593 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 75.6513 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.378 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.1692 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.3282 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.3282 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.3698 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,22) 173.8485 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.2674 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -63.7887 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.6501 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,22) 51.8286 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -30.3517 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -154.6732 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 90.6899 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 68.1339 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.1875 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -170.8244 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 77.5251 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -46.7963 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -161.4332 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 168.8235 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 44.5021 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -70.1348 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.9498 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -102.0592 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 93.3578 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -75.6513 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 168.631 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.3781 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -31.8219 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 159.1691 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.3704 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,23) -173.8489 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.2669 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,23) 63.7883 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.6496 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,23) -51.829 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 154.6733 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -90.6896 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 30.352 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.1877 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 170.8247 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -68.1337 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 46.7967 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 161.4337 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -77.5247 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -44.502 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 70.1351 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -168.8233 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -96.9266 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,23) 110.3687 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 96.9271 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,23) -152.7044 calculate D2E/DX2 analytically ! ! D63 D(22,7,9,3) -110.3685 calculate D2E/DX2 analytically ! ! D64 D(22,7,9,10) 152.7047 calculate D2E/DX2 analytically ! ! D65 D(22,7,9,23) 0.0 calculate D2E/DX2 analytically ! ! D66 D(2,7,22,19) -113.5099 calculate D2E/DX2 analytically ! ! D67 D(8,7,22,19) 159.9446 calculate D2E/DX2 analytically ! ! D68 D(9,7,22,19) 0.6201 calculate D2E/DX2 analytically ! ! D69 D(3,9,23,19) 113.5098 calculate D2E/DX2 analytically ! ! D70 D(7,9,23,19) -0.6201 calculate D2E/DX2 analytically ! ! D71 D(10,9,23,19) -159.9447 calculate D2E/DX2 analytically ! ! D72 D(3,13,14,20) -101.2174 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,20) 142.9726 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,20) 24.5902 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 124.0315 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -119.9317 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -124.0318 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.0367 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 119.9314 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.037 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -0.0002 calculate D2E/DX2 analytically ! ! D84 D(13,14,20,19) 70.2818 calculate D2E/DX2 analytically ! ! D85 D(21,19,20,14) 148.8562 calculate D2E/DX2 analytically ! ! D86 D(22,19,20,14) -88.9247 calculate D2E/DX2 analytically ! ! D87 D(23,19,20,14) 26.637 calculate D2E/DX2 analytically ! ! D88 D(20,19,22,7) 115.9737 calculate D2E/DX2 analytically ! ! D89 D(21,19,22,7) -117.2791 calculate D2E/DX2 analytically ! ! D90 D(23,19,22,7) -0.9764 calculate D2E/DX2 analytically ! ! D91 D(20,19,23,9) -115.9737 calculate D2E/DX2 analytically ! ! D92 D(21,19,23,9) 117.279 calculate D2E/DX2 analytically ! ! D93 D(22,19,23,9) 0.9764 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 2.023888 0.714392 -0.699075 2 6 0 1.130307 1.363210 0.113164 3 6 0 1.130300 -1.363210 0.113179 4 6 0 2.023884 -0.714406 -0.699068 5 1 0 2.595969 1.240684 -1.456651 6 1 0 2.595962 -1.240710 -1.456638 7 6 0 -0.641897 0.689709 -1.002942 8 1 0 -0.313939 1.436982 -1.697518 9 6 0 -0.641898 -0.689714 -1.002939 10 1 0 -0.313938 -1.436990 -1.697511 11 1 0 0.958277 -2.435931 0.021187 12 1 0 0.958291 2.435931 0.021160 13 6 0 0.693728 -0.770002 1.427280 14 1 0 -0.305435 -1.159901 1.707270 15 1 0 1.390397 -1.140449 2.209456 16 6 0 0.693730 0.770018 1.427271 17 1 0 -0.305432 1.159924 1.707254 18 1 0 1.390398 1.140473 2.209445 19 6 0 -2.379368 0.000001 0.345797 20 1 0 -2.264125 0.000003 1.437010 21 1 0 -3.411866 0.000001 -0.028258 22 8 0 -1.698162 1.165001 -0.194516 23 8 0 -1.698163 -1.165001 -0.194511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370833 0.000000 3 C 2.403058 2.726420 0.000000 4 C 1.428798 2.403058 1.370833 0.000000 5 H 1.085441 2.151162 3.375325 2.173382 0.000000 6 H 2.173383 3.375326 2.151162 1.085441 2.481394 7 C 2.683161 2.200001 2.932726 3.028245 3.315600 8 H 2.642813 2.317295 3.633941 3.330284 2.926451 9 C 3.028244 2.932728 2.200000 2.683159 3.796851 10 H 3.330278 3.633938 2.317297 2.642807 3.961756 11 H 3.402769 3.804146 1.090314 2.148938 4.287603 12 H 2.148937 1.090314 3.804146 3.402769 2.508890 13 C 2.914470 2.543245 1.506437 2.508737 3.997304 14 H 3.837866 3.311890 2.154947 3.378558 4.918470 15 H 3.507321 3.275728 2.124065 3.007047 4.534704 16 C 2.508737 1.506437 2.543245 2.914471 3.486696 17 H 3.378557 2.154947 3.311889 3.837865 4.293593 18 H 3.007049 2.124065 3.275731 3.507325 3.860532 19 C 4.581569 3.772304 3.772297 4.581566 5.435264 20 H 4.843580 3.890125 3.890116 4.843576 5.790775 21 H 5.523384 4.744436 4.744430 5.523381 6.298705 22 O 3.783026 2.852050 3.806143 4.200044 4.476413 23 O 4.200044 3.806147 2.852045 3.783021 5.081327 6 7 8 9 10 6 H 0.000000 7 C 3.796852 0.000000 8 H 3.961765 1.071639 0.000000 9 C 3.315596 1.379423 2.261157 0.000000 10 H 2.926442 2.261157 2.873972 1.071639 0.000000 11 H 2.508891 3.657735 4.424018 2.580439 2.360156 12 H 4.287603 2.580441 2.360153 3.657737 4.424016 13 C 3.486695 3.133788 3.956076 2.774222 3.350311 14 H 4.293594 3.298411 4.282109 2.771194 3.416048 15 H 3.860529 4.218910 4.981200 3.827906 4.272831 16 C 3.997305 2.774218 3.350305 3.133790 3.956077 17 H 4.918470 2.771186 3.416037 3.298411 4.282109 18 H 4.534709 3.827903 4.272826 4.218912 4.981203 19 C 5.435259 2.305125 3.241303 2.305124 3.241304 20 H 5.790770 3.010097 3.961490 3.010097 3.961490 21 H 6.298701 3.016361 3.801118 3.016361 3.801119 22 O 5.081328 1.412498 2.061325 2.282369 3.308387 23 O 4.476405 2.282369 3.308387 1.412498 2.061326 11 12 13 14 15 11 H 0.000000 12 H 4.871862 0.000000 13 C 2.195997 3.510723 0.000000 14 H 2.463351 4.167731 1.108487 0.000000 15 H 2.579442 4.214955 1.111026 1.768733 0.000000 16 C 3.510722 2.195998 1.540020 2.191191 2.178771 17 H 4.167728 2.463352 2.191192 2.319825 2.901682 18 H 4.214958 2.579442 2.178772 2.901681 2.280922 19 C 4.144757 4.144769 3.347601 2.738646 4.357176 20 H 4.280444 4.280460 3.056452 2.292353 3.905488 21 H 5.003435 5.003446 4.423505 3.742639 5.419384 22 O 4.479945 2.952714 3.477872 3.310838 4.542398 23 O 2.952704 4.479952 2.916740 2.357220 3.913932 16 17 18 19 20 16 C 0.000000 17 H 1.108486 0.000000 18 H 1.111026 1.768732 0.000000 19 C 3.347603 2.738649 4.357178 0.000000 20 H 3.056456 2.292363 3.905492 1.097282 0.000000 21 H 4.423506 3.742640 5.419385 1.098166 1.861268 22 O 2.916737 2.357213 3.913928 1.453687 2.083125 23 O 3.477877 3.310844 4.542403 1.453686 2.083125 21 22 23 21 H 0.000000 22 O 2.078857 0.000000 23 O 2.078857 2.330002 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023888 0.714392 -0.699075 2 6 0 1.130307 1.363210 0.113164 3 6 0 1.130300 -1.363210 0.113179 4 6 0 2.023884 -0.714406 -0.699068 5 1 0 2.595969 1.240684 -1.456651 6 1 0 2.595962 -1.240710 -1.456638 7 6 0 -0.641897 0.689709 -1.002942 8 1 0 -0.313939 1.436982 -1.697518 9 6 0 -0.641898 -0.689714 -1.002939 10 1 0 -0.313938 -1.436990 -1.697511 11 1 0 0.958277 -2.435931 0.021187 12 1 0 0.958291 2.435931 0.021160 13 6 0 0.693728 -0.770002 1.427280 14 1 0 -0.305435 -1.159901 1.707270 15 1 0 1.390397 -1.140449 2.209456 16 6 0 0.693730 0.770018 1.427271 17 1 0 -0.305432 1.159924 1.707254 18 1 0 1.390398 1.140473 2.209445 19 6 0 -2.379368 0.000001 0.345797 20 1 0 -2.264125 0.000003 1.437010 21 1 0 -3.411866 0.000001 -0.028258 22 8 0 -1.698162 1.165001 -0.194516 23 8 0 -1.698163 -1.165001 -0.194511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004429 1.0922531 1.0154060 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.824593920127 1.350005270328 -1.321060111984 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 2.135970503198 2.576093532408 0.213849152465 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 2.135957482614 -2.576093590815 0.213877498357 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 3.824586469964 -1.350031648887 -1.321046883901 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 4.905670295900 2.344553059796 -2.752671276830 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 4.905657256668 -2.344602027990 -2.752646710391 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 -1.213009657149 1.303360957307 -1.895285522805 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 -0.593258910932 2.715502298766 -3.207843941280 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 -1.213011441892 -1.303370734097 -1.895279853627 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 -0.593256802478 -2.715517694815 -3.207830713197 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 1.810881205697 -4.603242510902 0.040037811941 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 1.810907291082 4.603242426311 0.039986789335 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 1.310955920180 -1.455092964204 2.697168499309 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 -0.577188482258 -2.191895369733 3.226272919255 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 2.627469563645 -2.155136287932 4.175266927025 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 1.310959582427 1.455123074963 2.697151491773 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 -0.577182989634 2.191938556489 3.226242683637 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 2.627471279778 2.155181622542 4.175246140037 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 C19 Shell 19 SP 6 bf 43 - 46 -4.496353958488 0.000001593413 0.653461811937 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 H20 Shell 20 S 6 bf 47 - 47 -4.278576249756 0.000005381636 2.715555534582 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 H21 Shell 21 S 6 bf 48 - 48 -6.447492411240 0.000001514833 -0.053399696700 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 O22 Shell 22 SP 6 bf 49 - 52 -3.209061267074 2.201532590069 -0.367581784101 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 O23 Shell 23 SP 6 bf 53 - 56 -3.209062979472 -2.201533079006 -0.367572335470 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 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 383.1593014865 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=911009. 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) = -0.784700109665E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 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=1.19D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.42D-04 Max=7.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=4.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.69D-06 Max=8.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.53D-07 Max=3.65D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=8.12D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.33D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.94D-09 Max=1.43D-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 -- -1.17257 -1.08435 -1.06296 -0.97339 -0.94826 Alpha occ. eigenvalues -- -0.94729 -0.87423 -0.80669 -0.78746 -0.76310 Alpha occ. eigenvalues -- -0.65839 -0.64663 -0.62573 -0.59775 -0.57430 Alpha occ. eigenvalues -- -0.57110 -0.55769 -0.52672 -0.50683 -0.50194 Alpha occ. eigenvalues -- -0.48982 -0.48865 -0.47550 -0.46294 -0.43232 Alpha occ. eigenvalues -- -0.42541 -0.42232 -0.39434 -0.31120 -0.30376 Alpha virt. eigenvalues -- 0.01587 0.01746 0.05810 0.07791 0.08452 Alpha virt. eigenvalues -- 0.10753 0.15045 0.15312 0.15869 0.16917 Alpha virt. eigenvalues -- 0.17713 0.17767 0.18342 0.18447 0.19848 Alpha virt. eigenvalues -- 0.20439 0.20842 0.20869 0.21621 0.21750 Alpha virt. eigenvalues -- 0.22334 0.23071 0.23407 0.23768 0.23980 Alpha virt. eigenvalues -- 0.24101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17257 -1.08435 -1.06296 -0.97339 -0.94826 1 1 C 1S 0.04952 0.35094 0.01654 0.11587 0.24606 2 1PX -0.02376 -0.09061 -0.00947 -0.01457 -0.08098 3 1PY -0.00786 -0.05665 0.01212 -0.02364 0.17144 4 1PZ 0.01351 0.07708 0.00438 -0.03729 0.06736 5 2 C 1S 0.07350 0.35332 0.04601 -0.02035 0.45565 6 1PX -0.01729 0.03515 -0.01380 0.01732 0.03374 7 1PY -0.02498 -0.10952 0.00225 0.00523 0.01493 8 1PZ 0.00056 0.00268 -0.00300 -0.12380 -0.00595 9 3 C 1S 0.07350 0.35332 -0.04601 -0.02035 -0.45565 10 1PX -0.01729 0.03515 0.01380 0.01732 -0.03374 11 1PY 0.02498 0.10952 0.00225 -0.00523 0.01493 12 1PZ 0.00056 0.00268 0.00300 -0.12380 0.00595 13 4 C 1S 0.04952 0.35094 -0.01654 0.11587 -0.24606 14 1PX -0.02376 -0.09061 0.00947 -0.01457 0.08098 15 1PY 0.00786 0.05665 0.01212 0.02364 0.17144 16 1PZ 0.01351 0.07708 -0.00438 -0.03729 -0.06737 17 5 H 1S 0.01263 0.10533 0.00688 0.05687 0.10993 18 6 H 1S 0.01263 0.10533 -0.00688 0.05687 -0.10993 19 7 C 1S 0.29693 0.07943 0.15724 0.38150 0.07702 20 1PX -0.12975 0.09641 -0.11295 0.00907 0.04880 21 1PY -0.07264 -0.01748 0.11430 -0.08802 0.05689 22 1PZ 0.10673 -0.00900 0.08551 -0.04870 -0.00146 23 8 H 1S 0.07239 0.05523 0.06685 0.16536 0.07421 24 9 C 1S 0.29693 0.07943 -0.15724 0.38150 -0.07703 25 1PX -0.12975 0.09641 0.11294 0.00907 -0.04880 26 1PY 0.07264 0.01748 0.11430 0.08802 0.05689 27 1PZ 0.10673 -0.00900 -0.08551 -0.04870 0.00146 28 10 H 1S 0.07239 0.05523 -0.06685 0.16536 -0.07421 29 11 H 1S 0.02661 0.11341 -0.02575 -0.00125 -0.21619 30 12 H 1S 0.02661 0.11341 0.02575 -0.00125 0.21619 31 13 C 1S 0.07983 0.32361 -0.02559 -0.29284 -0.22826 32 1PX -0.01127 0.03711 0.00466 0.00415 -0.03039 33 1PY 0.01277 0.04911 0.01539 -0.05331 0.13624 34 1PZ -0.02326 -0.07878 0.01058 -0.03557 0.07788 35 14 H 1S 0.04746 0.11264 -0.02139 -0.13561 -0.10250 36 15 H 1S 0.02468 0.12550 -0.00922 -0.13458 -0.10750 37 16 C 1S 0.07983 0.32361 0.02558 -0.29284 0.22825 38 1PX -0.01127 0.03711 -0.00466 0.00415 0.03040 39 1PY -0.01277 -0.04911 0.01539 0.05331 0.13624 40 1PZ -0.02326 -0.07878 -0.01058 -0.03557 -0.07789 41 17 H 1S 0.04746 0.11264 0.02139 -0.13561 0.10250 42 18 H 1S 0.02468 0.12550 0.00922 -0.13458 0.10749 43 19 C 1S 0.32928 -0.12024 0.00000 -0.35825 0.00000 44 1PX 0.15348 -0.02428 0.00000 0.02283 0.00000 45 1PY 0.00000 0.00000 0.24933 0.00000 -0.06590 46 1PZ -0.11547 0.03983 0.00000 -0.04296 0.00000 47 20 H 1S 0.10633 -0.02899 0.00000 -0.18511 0.00000 48 21 H 1S 0.10080 -0.04777 0.00000 -0.16008 0.00000 49 22 O 1S 0.46914 -0.14592 0.62405 -0.06211 -0.09177 50 1PX 0.05567 0.03669 0.05260 0.17069 0.05278 51 1PY -0.21144 0.05213 -0.08868 0.04762 0.02191 52 1PZ -0.03583 -0.00487 -0.03729 -0.15836 -0.02228 53 23 O 1S 0.46914 -0.14592 -0.62405 -0.06211 0.09178 54 1PX 0.05567 0.03669 -0.05260 0.17069 -0.05278 55 1PY 0.21144 -0.05213 -0.08868 -0.04762 0.02191 56 1PZ -0.03583 -0.00487 0.03729 -0.15836 0.02228 6 7 8 9 10 O O O O O Eigenvalues -- -0.94729 -0.87423 -0.80669 -0.78746 -0.76310 1 1 C 1S 0.38872 -0.07076 0.01272 0.29421 -0.20387 2 1PX 0.00629 -0.02038 -0.00871 -0.01693 -0.17103 3 1PY -0.08640 0.01248 0.00732 0.19208 0.22749 4 1PZ -0.02119 -0.01260 -0.02885 -0.01074 0.15581 5 2 C 1S 0.05656 -0.02997 -0.06186 0.05877 0.35914 6 1PX 0.12974 -0.03613 -0.01743 0.17807 -0.03183 7 1PY -0.03309 0.00005 0.00358 -0.01162 0.14260 8 1PZ -0.14911 -0.01315 -0.10930 -0.24128 -0.01101 9 3 C 1S 0.05657 -0.02997 0.06186 -0.05877 0.35914 10 1PX 0.12974 -0.03613 0.01743 -0.17807 -0.03183 11 1PY 0.03308 -0.00005 0.00358 -0.01162 -0.14260 12 1PZ -0.14911 -0.01315 0.10930 0.24128 -0.01101 13 4 C 1S 0.38873 -0.07076 -0.01272 -0.29421 -0.20387 14 1PX 0.00629 -0.02038 0.00871 0.01694 -0.17103 15 1PY 0.08640 -0.01248 0.00732 0.19208 -0.22749 16 1PZ -0.02119 -0.01260 0.02885 0.01074 0.15581 17 5 H 1S 0.16763 -0.03089 0.01663 0.18646 -0.14691 18 6 H 1S 0.16763 -0.03089 -0.01663 -0.18646 -0.14691 19 7 C 1S -0.20422 0.25007 0.33469 -0.09715 -0.03454 20 1PX 0.01262 0.11485 -0.01988 0.01939 0.05710 21 1PY 0.04357 -0.21780 0.23474 -0.06793 0.07818 22 1PZ 0.00122 -0.11054 -0.03140 -0.00962 0.01971 23 8 H 1S -0.07232 0.09568 0.25358 -0.05698 0.02687 24 9 C 1S -0.20422 0.25007 -0.33469 0.09715 -0.03454 25 1PX 0.01262 0.11485 0.01988 -0.01939 0.05710 26 1PY -0.04358 0.21780 0.23474 -0.06793 -0.07818 27 1PZ 0.00122 -0.11054 0.03140 0.00962 0.01971 28 10 H 1S -0.07232 0.09568 -0.25357 0.05698 0.02687 29 11 H 1S 0.00437 -0.01119 0.01493 -0.01270 0.25245 30 12 H 1S 0.00436 -0.01119 -0.01493 0.01270 0.25245 31 13 C 1S -0.30169 -0.02089 0.17051 0.31945 -0.15096 32 1PX 0.03289 -0.02524 0.01232 -0.02614 0.04351 33 1PY -0.05455 0.00160 -0.09401 -0.17405 -0.15396 34 1PZ -0.04594 0.00034 0.00710 0.02936 -0.18596 35 14 H 1S -0.14323 0.00872 0.09078 0.19360 -0.08493 36 15 H 1S -0.13345 -0.01817 0.10052 0.17770 -0.09937 37 16 C 1S -0.30169 -0.02089 -0.17051 -0.31945 -0.15096 38 1PX 0.03289 -0.02524 -0.01232 0.02614 0.04351 39 1PY 0.05455 -0.00160 -0.09401 -0.17405 0.15395 40 1PZ -0.04594 0.00034 -0.00710 -0.02936 -0.18596 41 17 H 1S -0.14323 0.00872 -0.09078 -0.19360 -0.08493 42 18 H 1S -0.13345 -0.01817 -0.10052 -0.17770 -0.09937 43 19 C 1S 0.27166 0.44173 0.00000 0.00000 0.04549 44 1PX -0.03112 -0.10125 0.00000 0.00000 -0.02851 45 1PY 0.00000 0.00000 -0.27516 0.10270 0.00000 46 1PZ -0.00070 0.07900 0.00000 0.00000 0.01685 47 20 H 1S 0.10874 0.23606 0.00000 0.00000 0.02307 48 21 H 1S 0.13371 0.23492 0.00000 0.00000 0.03422 49 22 O 1S 0.05592 -0.37398 -0.11111 0.04860 0.03226 50 1PX -0.13811 -0.09968 0.28307 -0.11847 -0.01552 51 1PY -0.04796 -0.16805 0.06128 -0.02386 0.03353 52 1PZ 0.09065 0.07402 -0.24277 0.06895 0.02866 53 23 O 1S 0.05591 -0.37398 0.11111 -0.04860 0.03226 54 1PX -0.13811 -0.09968 -0.28307 0.11847 -0.01552 55 1PY 0.04796 0.16805 0.06128 -0.02386 -0.03353 56 1PZ 0.09064 0.07402 0.24277 -0.06896 0.02866 11 12 13 14 15 O O O O O Eigenvalues -- -0.65839 -0.64663 -0.62573 -0.59775 -0.57430 1 1 C 1S 0.01620 0.02320 0.03845 0.23031 0.02027 2 1PX 0.06743 0.04246 0.19096 0.12689 0.04179 3 1PY 0.05382 0.02092 0.19582 0.12485 -0.06753 4 1PZ -0.14433 -0.13533 -0.17613 -0.10794 0.03322 5 2 C 1S -0.03886 -0.01022 0.05413 -0.21575 0.00869 6 1PX -0.04403 -0.10171 0.02440 0.13756 -0.01397 7 1PY 0.13068 0.09156 0.30198 -0.17776 -0.02803 8 1PZ -0.05150 -0.05767 0.00708 -0.00073 0.06572 9 3 C 1S -0.03886 -0.01022 0.05413 0.21575 0.00870 10 1PX -0.04403 -0.10171 0.02440 -0.13756 -0.01397 11 1PY -0.13068 -0.09156 -0.30197 -0.17776 0.02802 12 1PZ -0.05150 -0.05767 0.00709 0.00073 0.06573 13 4 C 1S 0.01620 0.02320 0.03845 -0.23031 0.02027 14 1PX 0.06743 0.04246 0.19096 -0.12689 0.04179 15 1PY -0.05383 -0.02093 -0.19583 0.12485 0.06753 16 1PZ -0.14433 -0.13532 -0.17613 0.10794 0.03323 17 5 H 1S 0.11127 0.09194 0.22629 0.25219 -0.01242 18 6 H 1S 0.11127 0.09194 0.22629 -0.25219 -0.01243 19 7 C 1S 0.07918 0.00059 -0.03882 -0.04152 -0.02224 20 1PX 0.09078 0.09672 -0.14339 -0.10554 -0.24794 21 1PY 0.26889 0.01539 -0.08032 -0.03109 0.19026 22 1PZ -0.21686 0.16920 0.02603 0.06639 0.21077 23 8 H 1S 0.26959 -0.03259 -0.08809 -0.09637 -0.06832 24 9 C 1S 0.07918 0.00059 -0.03883 0.04152 -0.02226 25 1PX 0.09078 0.09672 -0.14339 0.10554 -0.24796 26 1PY -0.26889 -0.01539 0.08032 -0.03109 -0.19025 27 1PZ -0.21686 0.16920 0.02603 -0.06639 0.21079 28 10 H 1S 0.26959 -0.03259 -0.08809 0.09637 -0.06835 29 11 H 1S 0.07740 0.06774 0.21583 0.24530 -0.01492 30 12 H 1S 0.07740 0.06774 0.21583 -0.24530 -0.01493 31 13 C 1S 0.03139 -0.03333 0.01836 -0.16902 -0.00790 32 1PX -0.06054 -0.22540 0.00228 0.01076 -0.01256 33 1PY -0.03154 -0.05395 -0.14590 0.06442 -0.01493 34 1PZ 0.12409 -0.00453 0.16022 -0.17469 -0.08658 35 14 H 1S 0.07854 0.15392 0.05846 -0.12904 -0.00433 36 15 H 1S 0.05374 -0.09537 0.11920 -0.17233 -0.04820 37 16 C 1S 0.03139 -0.03333 0.01836 0.16902 -0.00789 38 1PX -0.06054 -0.22540 0.00228 -0.01076 -0.01257 39 1PY 0.03154 0.05395 0.14590 0.06443 0.01493 40 1PZ 0.12408 -0.00453 0.16022 0.17468 -0.08657 41 17 H 1S 0.07854 0.15392 0.05846 0.12904 -0.00433 42 18 H 1S 0.05374 -0.09537 0.11920 0.17233 -0.04819 43 19 C 1S 0.10252 -0.00265 -0.02638 0.00000 0.14221 44 1PX -0.27965 0.28142 0.04015 0.00000 -0.31263 45 1PY 0.00000 0.00000 0.00000 -0.15856 0.00002 46 1PZ 0.12714 0.40401 -0.21432 0.00000 0.14951 47 20 H 1S 0.12910 0.28837 -0.15168 0.00000 0.16303 48 21 H 1S 0.19924 -0.25678 0.00472 0.00000 0.25213 49 22 O 1S 0.14861 -0.01772 -0.11803 0.02658 -0.15613 50 1PX -0.06387 0.24133 -0.01883 0.13381 0.32442 51 1PY 0.29004 0.01255 -0.19038 0.04304 -0.00639 52 1PZ -0.04883 0.24964 -0.10990 -0.11189 -0.28977 53 23 O 1S 0.14861 -0.01772 -0.11803 -0.02658 -0.15612 54 1PX -0.06387 0.24133 -0.01883 -0.13382 0.32445 55 1PY -0.29004 -0.01254 0.19038 0.04304 0.00637 56 1PZ -0.04882 0.24964 -0.10990 0.11189 -0.28979 16 17 18 19 20 O O O O O Eigenvalues -- -0.57110 -0.55769 -0.52672 -0.50683 -0.50194 1 1 C 1S 0.05578 -0.00108 -0.00395 -0.01813 0.00645 2 1PX 0.03560 0.01745 0.23384 0.18164 -0.01393 3 1PY 0.02544 0.10944 -0.28327 0.02547 -0.13529 4 1PZ -0.08590 0.12452 -0.08704 -0.25528 0.02319 5 2 C 1S -0.12135 -0.01913 0.01770 -0.08073 -0.00719 6 1PX -0.01922 0.20404 -0.15985 -0.15087 -0.03595 7 1PY -0.05958 0.01818 0.04418 0.39582 -0.00507 8 1PZ -0.04949 -0.01726 0.35686 -0.05623 0.03131 9 3 C 1S 0.12135 -0.01913 0.01770 0.08073 -0.00719 10 1PX 0.01922 0.20404 -0.15985 0.15087 -0.03595 11 1PY -0.05959 -0.01818 -0.04418 0.39582 0.00507 12 1PZ 0.04948 -0.01726 0.35686 0.05623 0.03131 13 4 C 1S -0.05578 -0.00108 -0.00395 0.01813 0.00645 14 1PX -0.03560 0.01745 0.23384 -0.18164 -0.01393 15 1PY 0.02544 -0.10944 0.28327 0.02548 0.13529 16 1PZ 0.08590 0.12453 -0.08705 0.25528 0.02319 17 5 H 1S 0.09334 -0.01833 0.03538 0.20206 -0.06174 18 6 H 1S -0.09334 -0.01833 0.03538 -0.20206 -0.06174 19 7 C 1S 0.18818 0.03700 0.03535 -0.04156 -0.05837 20 1PX 0.18318 -0.06064 0.03677 0.01875 -0.04726 21 1PY 0.12196 0.02150 -0.07205 -0.00814 0.40691 22 1PZ -0.23817 -0.03588 -0.04022 0.02829 -0.16650 23 8 H 1S 0.30906 0.02982 0.00256 -0.02137 0.24614 24 9 C 1S -0.18818 0.03700 0.03536 0.04156 -0.05837 25 1PX -0.18316 -0.06064 0.03677 -0.01875 -0.04726 26 1PY 0.12198 -0.02150 0.07205 -0.00815 -0.40691 27 1PZ 0.23814 -0.03588 -0.04022 -0.02829 -0.16650 28 10 H 1S -0.30905 0.02981 0.00257 0.02138 0.24614 29 11 H 1S 0.09337 -0.01998 0.04100 -0.27310 0.00217 30 12 H 1S -0.09337 -0.01999 0.04100 0.27310 0.00216 31 13 C 1S -0.07309 -0.03062 -0.00719 0.03572 0.00135 32 1PX 0.04643 0.37592 0.20105 0.18633 -0.01595 33 1PY 0.02665 -0.01254 -0.26905 0.01276 -0.02894 34 1PZ -0.10089 0.21853 -0.22145 -0.12373 -0.02581 35 14 H 1S -0.08857 -0.19017 -0.10271 -0.13567 0.01264 36 15 H 1S -0.06999 0.26197 0.03932 0.03583 -0.01484 37 16 C 1S 0.07309 -0.03062 -0.00719 -0.03573 0.00135 38 1PX -0.04643 0.37592 0.20105 -0.18633 -0.01595 39 1PY 0.02665 0.01254 0.26905 0.01276 0.02894 40 1PZ 0.10090 0.21854 -0.22145 0.12373 -0.02581 41 17 H 1S 0.08858 -0.19017 -0.10271 0.13567 0.01264 42 18 H 1S 0.06999 0.26197 0.03932 -0.03583 -0.01484 43 19 C 1S -0.00001 0.04460 -0.00800 0.00000 0.06968 44 1PX 0.00002 0.14178 0.00844 0.00000 0.36733 45 1PY 0.33523 0.00000 0.00000 -0.04568 0.00000 46 1PZ -0.00001 0.32609 0.06747 0.00000 -0.11570 47 20 H 1S -0.00001 0.24881 0.03302 0.00000 -0.01935 48 21 H 1S -0.00001 -0.15214 -0.02729 0.00000 -0.20526 49 22 O 1S -0.08412 -0.00421 0.04505 0.02546 -0.13410 50 1PX -0.27555 0.12772 -0.03446 0.06244 -0.00876 51 1PY -0.12236 0.01661 0.06790 0.08961 -0.30819 52 1PZ 0.16647 0.05343 0.06987 0.09030 -0.04708 53 23 O 1S 0.08413 -0.00421 0.04505 -0.02546 -0.13410 54 1PX 0.27552 0.12773 -0.03446 -0.06244 -0.00876 55 1PY -0.12236 -0.01662 -0.06790 0.08961 0.30819 56 1PZ -0.16644 0.05343 0.06987 -0.09030 -0.04708 21 22 23 24 25 O O O O O Eigenvalues -- -0.48982 -0.48865 -0.47550 -0.46294 -0.43232 1 1 C 1S 0.05820 -0.01135 0.03375 -0.02734 -0.03749 2 1PX -0.13536 -0.01046 -0.10241 -0.14144 -0.10418 3 1PY -0.28491 -0.00582 -0.00394 -0.12005 -0.00291 4 1PZ 0.17528 0.02981 0.01797 -0.17835 0.12264 5 2 C 1S -0.01074 -0.00292 0.01247 -0.02268 -0.03832 6 1PX 0.04690 0.04333 -0.08839 -0.18127 0.16658 7 1PY 0.06360 0.00211 -0.20517 0.02295 0.12175 8 1PZ -0.07721 0.00762 -0.07863 -0.11632 -0.18967 9 3 C 1S -0.01074 0.00292 -0.01247 -0.02268 0.03832 10 1PX 0.04690 -0.04334 0.08839 -0.18127 -0.16658 11 1PY -0.06360 0.00211 -0.20517 -0.02295 0.12175 12 1PZ -0.07721 -0.00761 0.07863 -0.11632 0.18967 13 4 C 1S 0.05820 0.01135 -0.03375 -0.02734 0.03748 14 1PX -0.13535 0.01047 0.10241 -0.14144 0.10418 15 1PY 0.28491 -0.00583 -0.00394 0.12005 -0.00291 16 1PZ 0.17527 -0.02982 -0.01796 -0.17835 -0.12265 17 5 H 1S -0.22219 -0.02831 -0.03309 -0.02411 -0.14520 18 6 H 1S -0.22219 0.02832 0.03309 -0.02411 0.14520 19 7 C 1S 0.00024 -0.07231 -0.00264 0.01015 0.01871 20 1PX -0.03102 0.10067 0.15422 0.25496 0.05237 21 1PY -0.07069 0.03509 0.01936 0.13103 0.01635 22 1PZ -0.00228 -0.17544 0.08799 0.26915 0.04528 23 8 H 1S -0.04573 0.09001 0.00501 0.02149 0.01663 24 9 C 1S 0.00024 0.07231 0.00264 0.01015 -0.01871 25 1PX -0.03102 -0.10067 -0.15422 0.25496 -0.05237 26 1PY 0.07070 0.03510 0.01936 -0.13103 0.01634 27 1PZ -0.00228 0.17544 -0.08799 0.26915 -0.04528 28 10 H 1S -0.04573 -0.09001 -0.00501 0.02149 -0.01663 29 11 H 1S 0.04222 0.00244 0.13249 0.03997 -0.07174 30 12 H 1S 0.04222 -0.00244 -0.13250 0.03996 0.07175 31 13 C 1S -0.07865 -0.00750 -0.01208 -0.01322 0.02971 32 1PX -0.13772 -0.07989 0.23735 0.18062 -0.20027 33 1PY -0.37601 0.00408 -0.01208 0.03194 -0.01974 34 1PZ 0.26247 -0.04039 0.12337 0.12026 -0.34092 35 14 H 1S 0.19839 0.04622 -0.16211 -0.11972 0.08208 36 15 H 1S 0.12698 -0.06306 0.17655 0.14338 -0.27780 37 16 C 1S -0.07865 0.00751 0.01208 -0.01322 -0.02971 38 1PX -0.13772 0.07989 -0.23734 0.18062 0.20027 39 1PY 0.37602 0.00407 -0.01208 -0.03194 -0.01974 40 1PZ 0.26247 0.04038 -0.12337 0.12026 0.34092 41 17 H 1S 0.19839 -0.04623 0.16211 -0.11971 -0.08208 42 18 H 1S 0.12698 0.06305 -0.17655 0.14337 0.27780 43 19 C 1S -0.02449 0.00000 0.00000 0.03818 0.00000 44 1PX -0.05230 0.00000 0.00000 -0.11292 0.00000 45 1PY 0.00000 -0.22428 -0.05053 0.00000 0.00797 46 1PZ -0.00916 0.00000 0.00000 -0.25103 0.00000 47 20 H 1S -0.00801 0.00000 0.00000 -0.22235 0.00000 48 21 H 1S 0.02785 0.00000 0.00000 0.19214 0.00000 49 22 O 1S 0.01036 0.18734 0.04524 -0.02470 -0.00042 50 1PX -0.01141 -0.21097 0.24053 0.16322 0.21242 51 1PY 0.03260 0.56478 0.17837 -0.06485 -0.00748 52 1PZ -0.02298 -0.05175 0.39865 0.17839 0.27209 53 23 O 1S 0.01035 -0.18734 -0.04524 -0.02470 0.00042 54 1PX -0.01140 0.21097 -0.24053 0.16322 -0.21242 55 1PY -0.03259 0.56478 0.17837 0.06485 -0.00748 56 1PZ -0.02299 0.05175 -0.39865 0.17839 -0.27209 26 27 28 29 30 O O O O O Eigenvalues -- -0.42541 -0.42232 -0.39434 -0.31120 -0.30376 1 1 C 1S 0.00648 -0.00012 0.02987 0.00735 -0.00373 2 1PX 0.20201 -0.04878 0.33269 0.24350 0.21133 3 1PY -0.00558 -0.30972 -0.05727 0.04374 0.01920 4 1PZ -0.14363 -0.04835 0.33628 0.27915 0.16424 5 2 C 1S 0.00136 0.02621 -0.02771 -0.04539 -0.01782 6 1PX -0.08239 -0.10488 0.19530 0.41187 -0.00663 7 1PY -0.01780 0.26664 0.15425 0.14296 -0.00176 8 1PZ 0.29310 -0.08705 0.07891 0.26340 -0.01459 9 3 C 1S -0.00136 0.02621 -0.02771 0.04539 -0.01782 10 1PX 0.08238 -0.10489 0.19530 -0.41187 -0.00663 11 1PY -0.01781 -0.26665 -0.15425 0.14296 0.00176 12 1PZ -0.29310 -0.08703 0.07891 -0.26340 -0.01459 13 4 C 1S -0.00648 -0.00012 0.02987 -0.00735 -0.00373 14 1PX -0.20201 -0.04877 0.33269 -0.24350 0.21133 15 1PY -0.00557 0.30972 0.05727 0.04374 -0.01919 16 1PZ 0.14363 -0.04836 0.33628 -0.27915 0.16424 17 5 H 1S 0.18078 -0.12373 -0.05609 -0.04405 0.00687 18 6 H 1S -0.18079 -0.12372 -0.05609 0.04405 0.00687 19 7 C 1S 0.03183 -0.02215 0.04651 0.01744 0.05841 20 1PX 0.06610 -0.09250 0.06638 -0.08667 0.34613 21 1PY 0.02862 -0.09289 0.04036 0.02538 0.07891 22 1PZ 0.01617 -0.04412 0.00383 -0.13202 0.32883 23 8 H 1S 0.04091 -0.06054 0.06603 0.07786 -0.00369 24 9 C 1S -0.03183 -0.02215 0.04651 -0.01744 0.05841 25 1PX -0.06610 -0.09250 0.06638 0.08667 0.34613 26 1PY 0.02862 0.09289 -0.04036 0.02538 -0.07891 27 1PZ -0.01617 -0.04412 0.00383 0.13202 0.32883 28 10 H 1S -0.04091 -0.06054 0.06603 -0.07786 -0.00369 29 11 H 1S 0.02184 0.26549 0.09307 -0.02642 -0.01155 30 12 H 1S -0.02183 0.26549 0.09307 0.02642 -0.01155 31 13 C 1S 0.00980 0.01171 -0.01189 0.02737 -0.02234 32 1PX -0.33052 0.03081 -0.08106 0.13295 -0.01270 33 1PY 0.00932 0.36665 0.16810 0.00962 -0.00104 34 1PZ 0.19635 0.05271 0.02522 0.04419 0.05062 35 14 H 1S 0.27341 -0.11141 0.01853 -0.10478 -0.00111 36 15 H 1S -0.05485 -0.04773 -0.08420 0.13662 0.01511 37 16 C 1S -0.00980 0.01171 -0.01189 -0.02737 -0.02234 38 1PX 0.33053 0.03079 -0.08106 -0.13295 -0.01271 39 1PY 0.00930 -0.36665 -0.16810 0.00963 0.00104 40 1PZ -0.19634 0.05272 0.02522 -0.04419 0.05062 41 17 H 1S -0.27342 -0.11139 0.01853 0.10478 -0.00111 42 18 H 1S 0.05485 -0.04774 -0.08420 -0.13662 0.01511 43 19 C 1S 0.00000 -0.01154 0.00495 0.00000 0.01940 44 1PX 0.00000 0.04255 -0.08559 0.00000 0.08896 45 1PY 0.01587 0.00000 0.00000 0.01314 0.00000 46 1PZ 0.00000 0.13944 -0.16148 0.00000 0.05016 47 20 H 1S 0.00000 0.12167 -0.17258 0.00000 0.12779 48 21 H 1S 0.00000 -0.09493 0.15091 0.00000 -0.13819 49 22 O 1S 0.00535 0.01263 -0.00218 -0.00683 -0.00142 50 1PX 0.14358 -0.09273 0.16507 0.07229 -0.24996 51 1PY 0.02755 0.02947 -0.00050 0.00182 -0.00837 52 1PZ 0.23853 -0.12127 0.25587 0.09610 -0.31704 53 23 O 1S -0.00534 0.01263 -0.00218 0.00683 -0.00142 54 1PX -0.14359 -0.09272 0.16507 -0.07229 -0.24996 55 1PY 0.02755 -0.02947 0.00051 0.00182 0.00837 56 1PZ -0.23854 -0.12126 0.25587 -0.09610 -0.31704 31 32 33 34 35 V V V V V Eigenvalues -- 0.01587 0.01746 0.05810 0.07791 0.08452 1 1 C 1S 0.00022 -0.01040 -0.00007 0.00716 -0.04172 2 1PX -0.25282 -0.26343 -0.09653 -0.02521 -0.34120 3 1PY -0.04787 -0.00804 0.00356 -0.00096 -0.00126 4 1PZ -0.21976 -0.21679 -0.07421 -0.01520 -0.31006 5 2 C 1S -0.07003 0.00534 -0.00507 -0.00860 -0.05312 6 1PX 0.46430 0.03233 0.03470 0.02788 0.34153 7 1PY 0.15734 0.00818 0.00938 0.00595 0.11857 8 1PZ 0.30035 0.00681 0.01385 0.01248 0.18978 9 3 C 1S -0.07003 -0.00535 0.00507 -0.00860 0.05312 10 1PX 0.46430 -0.03231 -0.03470 0.02788 -0.34153 11 1PY -0.15734 0.00817 0.00938 -0.00595 0.11857 12 1PZ 0.30035 -0.00679 -0.01385 0.01248 -0.18979 13 4 C 1S 0.00022 0.01040 0.00007 0.00716 0.04172 14 1PX -0.25283 0.26342 0.09653 -0.02521 0.34120 15 1PY 0.04787 -0.00804 0.00356 0.00096 -0.00125 16 1PZ -0.21977 0.21678 0.07421 -0.01520 0.31006 17 5 H 1S -0.03362 0.00297 -0.00012 -0.00239 -0.00473 18 6 H 1S -0.03362 -0.00297 0.00012 -0.00239 0.00473 19 7 C 1S 0.01939 -0.12005 0.06878 0.14509 0.04461 20 1PX 0.15143 -0.32930 -0.32206 -0.23615 0.24074 21 1PY 0.01372 -0.10448 0.13755 0.08744 0.03050 22 1PZ 0.08863 -0.42681 0.07517 0.18883 0.18935 23 8 H 1S 0.03396 0.09552 -0.09143 -0.01125 -0.00760 24 9 C 1S 0.01938 0.12005 -0.06878 0.14509 -0.04461 25 1PX 0.15141 0.32930 0.32206 -0.23615 -0.24074 26 1PY -0.01371 -0.10448 0.13755 -0.08743 0.03050 27 1PZ 0.08861 0.42681 -0.07517 0.18882 -0.18936 28 10 H 1S 0.03397 -0.09552 0.09143 -0.01125 0.00760 29 11 H 1S 0.01192 -0.00826 -0.00067 0.00072 0.02652 30 12 H 1S 0.01192 0.00826 0.00067 0.00072 -0.02652 31 13 C 1S 0.02234 -0.02318 0.00428 -0.00762 0.00658 32 1PX -0.01359 -0.01346 -0.01695 0.01049 -0.00935 33 1PY 0.02033 0.03052 0.00588 0.00518 0.07553 34 1PZ -0.03547 0.05558 0.01618 -0.00382 0.03605 35 14 H 1S 0.04225 -0.00334 -0.00640 0.00674 -0.03096 36 15 H 1S -0.09017 0.02063 0.00326 0.00197 0.06981 37 16 C 1S 0.02234 0.02318 -0.00428 -0.00762 -0.00658 38 1PX -0.01359 0.01346 0.01695 0.01049 0.00935 39 1PY -0.02033 0.03052 0.00588 -0.00518 0.07553 40 1PZ -0.03546 -0.05558 -0.01618 -0.00382 -0.03605 41 17 H 1S 0.04225 0.00334 0.00640 0.00674 0.03096 42 18 H 1S -0.09017 -0.02063 -0.00326 0.00197 -0.06981 43 19 C 1S 0.00355 0.00000 0.00000 0.32278 0.00000 44 1PX 0.00208 0.00000 0.00000 0.35612 0.00000 45 1PY 0.00000 -0.17114 0.64966 0.00000 -0.02567 46 1PZ -0.01123 0.00000 0.00000 -0.27996 0.00000 47 20 H 1S 0.01968 0.00000 0.00000 -0.08677 0.00000 48 21 H 1S -0.00117 0.00000 0.00000 -0.09006 0.00000 49 22 O 1S 0.01149 0.05223 -0.19182 -0.16533 0.01317 50 1PX 0.00875 0.11935 0.04311 -0.11822 -0.03995 51 1PY -0.01648 -0.08632 0.30321 0.40831 -0.01819 52 1PZ -0.05709 0.11349 -0.00026 0.08361 -0.05703 53 23 O 1S 0.01149 -0.05223 0.19182 -0.16533 -0.01317 54 1PX 0.00876 -0.11935 -0.04311 -0.11822 0.03995 55 1PY 0.01648 -0.08631 0.30321 -0.40831 -0.01819 56 1PZ -0.05708 -0.11349 0.00025 0.08361 0.05703 36 37 38 39 40 V V V V V Eigenvalues -- 0.10753 0.15045 0.15312 0.15869 0.16917 1 1 C 1S -0.00401 -0.00249 -0.00849 0.00304 -0.01072 2 1PX 0.01790 0.02792 -0.09667 0.02021 -0.00192 3 1PY 0.00365 0.15003 0.01138 -0.01677 0.02717 4 1PZ 0.01337 0.05872 0.06561 0.00966 -0.00310 5 2 C 1S 0.00475 -0.07683 0.18438 -0.00292 -0.01557 6 1PX -0.02642 -0.04900 -0.15873 -0.00847 0.00098 7 1PY -0.00530 0.13868 -0.14324 -0.00879 0.00720 8 1PZ -0.01273 -0.15497 0.38418 -0.01492 -0.02288 9 3 C 1S 0.00475 0.07683 0.18438 0.00292 0.01556 10 1PX -0.02642 0.04900 -0.15873 0.00847 -0.00098 11 1PY 0.00530 0.13868 0.14325 -0.00879 0.00720 12 1PZ -0.01273 0.15497 0.38418 0.01492 0.02288 13 4 C 1S -0.00401 0.00249 -0.00849 -0.00304 0.01072 14 1PX 0.01790 -0.02792 -0.09667 -0.02021 0.00192 15 1PY -0.00365 0.15003 -0.01138 -0.01677 0.02717 16 1PZ 0.01337 -0.05872 0.06561 -0.00966 0.00310 17 5 H 1S 0.00349 -0.06998 0.15171 -0.00098 -0.01043 18 6 H 1S 0.00349 0.06998 0.15171 0.00098 0.01043 19 7 C 1S -0.13046 -0.00478 0.00908 -0.34570 -0.38918 20 1PX 0.25710 -0.00300 -0.00453 0.29260 -0.13125 21 1PY -0.11035 0.00571 0.00937 0.00347 0.47756 22 1PZ -0.25256 -0.00424 -0.01415 -0.18208 0.17605 23 8 H 1S -0.13285 -0.00484 -0.01594 0.09594 0.17896 24 9 C 1S -0.13046 0.00478 0.00908 0.34570 0.38918 25 1PX 0.25710 0.00300 -0.00453 -0.29260 0.13125 26 1PY 0.11035 0.00571 -0.00937 0.00347 0.47756 27 1PZ -0.25256 0.00424 -0.01415 0.18208 -0.17606 28 10 H 1S -0.13285 0.00484 -0.01594 -0.09594 -0.17896 29 11 H 1S 0.00389 0.15234 0.00226 -0.00505 0.01391 30 12 H 1S 0.00389 -0.15234 0.00226 0.00505 -0.01391 31 13 C 1S -0.00154 0.13955 -0.13537 -0.01027 -0.02980 32 1PX 0.00431 -0.03331 -0.11735 -0.00192 -0.00710 33 1PY 0.00088 0.59490 0.09987 -0.00226 -0.02500 34 1PZ -0.00049 0.11377 0.40906 0.00854 0.03033 35 14 H 1S 0.00220 0.06812 -0.10393 0.00097 0.00101 36 15 H 1S 0.00129 0.03749 -0.11601 0.00124 -0.00475 37 16 C 1S -0.00154 -0.13955 -0.13537 0.01027 0.02980 38 1PX 0.00431 0.03332 -0.11735 0.00192 0.00710 39 1PY -0.00088 0.59490 -0.09986 -0.00226 -0.02500 40 1PZ -0.00049 -0.11378 0.40906 -0.00855 -0.03033 41 17 H 1S 0.00220 -0.06812 -0.10392 -0.00097 -0.00101 42 18 H 1S 0.00129 -0.03749 -0.11601 -0.00124 0.00475 43 19 C 1S 0.26199 0.00000 0.02871 0.00000 0.00000 44 1PX 0.35537 0.00000 -0.00544 0.00000 0.00000 45 1PY 0.00000 0.00307 0.00000 0.41500 -0.16253 46 1PZ -0.27564 0.00000 0.02347 0.00000 0.00000 47 20 H 1S 0.07008 0.00000 -0.03485 0.00000 0.00000 48 21 H 1S 0.08096 0.00000 -0.01852 0.00000 0.00000 49 22 O 1S 0.02414 -0.00019 0.00145 0.02934 -0.02336 50 1PX 0.31994 0.00176 0.00360 0.31786 -0.10085 51 1PY 0.14958 -0.00025 0.00024 0.00077 -0.08597 52 1PZ -0.23510 0.00120 0.00437 -0.25119 0.06648 53 23 O 1S 0.02414 0.00019 0.00145 -0.02933 0.02336 54 1PX 0.31994 -0.00176 0.00360 -0.31786 0.10085 55 1PY -0.14958 -0.00025 -0.00024 0.00078 -0.08597 56 1PZ -0.23510 -0.00120 0.00437 0.25119 -0.06648 41 42 43 44 45 V V V V V Eigenvalues -- 0.17713 0.17767 0.18342 0.18447 0.19848 1 1 C 1S -0.01841 -0.12879 -0.11432 0.00726 -0.12775 2 1PX 0.00470 0.04816 -0.13650 -0.00480 0.19297 3 1PY -0.00985 0.30569 0.47098 0.00327 -0.08011 4 1PZ -0.00542 -0.02513 0.07649 0.00094 -0.19043 5 2 C 1S 0.02388 -0.15467 0.07662 -0.00534 0.21201 6 1PX -0.00829 0.06278 -0.20525 0.00533 0.10909 7 1PY -0.03146 0.16532 0.08511 0.01247 -0.16664 8 1PZ 0.01660 -0.23425 0.27430 0.00253 -0.11146 9 3 C 1S 0.02387 0.15467 -0.07662 -0.00534 0.21201 10 1PX -0.00829 -0.06278 0.20525 0.00533 0.10909 11 1PY 0.03146 0.16533 0.08511 -0.01247 0.16663 12 1PZ 0.01659 0.23425 -0.27430 0.00253 -0.11146 13 4 C 1S -0.01841 0.12879 0.11432 0.00726 -0.12775 14 1PX 0.00470 -0.04816 0.13650 -0.00480 0.19297 15 1PY 0.00985 0.30569 0.47098 -0.00327 0.08011 16 1PZ -0.00542 0.02513 -0.07650 0.00094 -0.19043 17 5 H 1S 0.01623 -0.11476 -0.00749 -0.00492 -0.09981 18 6 H 1S 0.01623 0.11476 0.00749 -0.00492 -0.09981 19 7 C 1S 0.00535 0.03731 -0.00826 0.00400 0.03606 20 1PX -0.04659 0.01951 0.00972 -0.00403 0.00519 21 1PY 0.01039 -0.05498 0.00823 0.00481 0.03302 22 1PZ 0.04052 0.00644 -0.02404 0.01810 -0.03174 23 8 H 1S 0.03366 -0.00411 -0.01016 0.00707 -0.07160 24 9 C 1S 0.00535 -0.03731 0.00826 0.00400 0.03606 25 1PX -0.04659 -0.01951 -0.00972 -0.00403 0.00520 26 1PY -0.01039 -0.05498 0.00823 -0.00481 -0.03302 27 1PZ 0.04052 -0.00644 0.02404 0.01810 -0.03174 28 10 H 1S 0.03366 0.00411 0.01016 0.00707 -0.07160 29 11 H 1S 0.01071 0.05183 0.17793 -0.00701 0.00428 30 12 H 1S 0.01071 -0.05183 -0.17793 -0.00701 0.00429 31 13 C 1S -0.05296 -0.26887 0.06522 0.01398 -0.02969 32 1PX 0.08494 -0.08006 0.09398 -0.04631 0.28425 33 1PY 0.02906 -0.21783 -0.09868 -0.00838 0.01233 34 1PZ 0.03206 0.35104 -0.22273 -0.01068 0.15217 35 14 H 1S 0.09358 -0.03159 0.06834 -0.04886 0.29309 36 15 H 1S -0.04062 -0.07498 0.01207 0.02949 -0.28281 37 16 C 1S -0.05297 0.26887 -0.06522 0.01398 -0.02969 38 1PX 0.08494 0.08006 -0.09398 -0.04631 0.28425 39 1PY -0.02905 -0.21783 -0.09868 0.00838 -0.01233 40 1PZ 0.03207 -0.35104 0.22273 -0.01068 0.15217 41 17 H 1S 0.09358 0.03159 -0.06834 -0.04886 0.29309 42 18 H 1S -0.04062 0.07498 -0.01207 0.02949 -0.28281 43 19 C 1S -0.49051 -0.00001 0.00000 -0.10859 0.05975 44 1PX 0.21176 0.00000 0.00000 0.46863 -0.00374 45 1PY 0.00000 0.01130 0.01157 0.00000 0.00000 46 1PZ -0.33023 0.00000 0.00000 0.46351 0.09705 47 20 H 1S 0.60221 0.00001 0.00000 -0.38600 -0.14528 48 21 H 1S 0.41118 0.00001 0.00000 0.61552 -0.01174 49 22 O 1S -0.03135 0.00168 0.00300 -0.00678 0.00346 50 1PX -0.05082 0.00334 0.01287 -0.06227 -0.00605 51 1PY 0.00681 0.00924 -0.00181 0.00167 -0.00933 52 1PZ 0.05594 -0.00867 -0.00487 -0.04922 -0.00766 53 23 O 1S -0.03135 -0.00168 -0.00300 -0.00678 0.00346 54 1PX -0.05082 -0.00334 -0.01287 -0.06227 -0.00605 55 1PY -0.00681 0.00924 -0.00181 -0.00167 0.00933 56 1PZ 0.05594 0.00867 0.00487 -0.04922 -0.00766 46 47 48 49 50 V V V V V Eigenvalues -- 0.20439 0.20842 0.20869 0.21621 0.21750 1 1 C 1S 0.08971 -0.06075 0.02324 -0.39404 -0.17056 2 1PX -0.20771 0.05125 -0.02263 0.13262 -0.03543 3 1PY 0.06378 -0.03022 0.02029 -0.02431 -0.08583 4 1PZ 0.24272 -0.03603 0.02672 -0.08036 0.03928 5 2 C 1S -0.28659 0.02428 -0.04638 0.33085 -0.16063 6 1PX -0.16188 0.03541 -0.02144 0.13175 0.11540 7 1PY 0.11171 -0.12281 -0.02359 -0.01325 -0.32881 8 1PZ 0.04376 -0.01848 0.03093 -0.15175 -0.00501 9 3 C 1S -0.28659 0.02426 0.04639 -0.33084 -0.16066 10 1PX -0.16188 0.03541 0.02146 -0.13176 0.11539 11 1PY -0.11171 0.12282 -0.02354 -0.01327 0.32881 12 1PZ 0.04376 -0.01847 -0.03094 0.15175 -0.00501 13 4 C 1S 0.08971 -0.06075 -0.02326 0.39405 -0.17054 14 1PX -0.20771 0.05125 0.02265 -0.13262 -0.03544 15 1PY -0.06377 0.03021 0.02030 -0.02431 0.08582 16 1PZ 0.24272 -0.03602 -0.02674 0.08036 0.03928 17 5 H 1S 0.17868 0.00299 -0.00534 0.20731 0.20822 18 6 H 1S 0.17868 0.00299 0.00535 -0.20732 0.20820 19 7 C 1S -0.03440 -0.29944 -0.09057 -0.01551 0.05493 20 1PX 0.00391 -0.06519 -0.12587 -0.02914 0.01393 21 1PY -0.03340 -0.28275 -0.37458 -0.04237 0.05923 22 1PZ 0.02378 0.16481 0.28726 0.01754 -0.03713 23 8 H 1S 0.05316 0.50106 0.48791 0.05378 -0.10516 24 9 C 1S -0.03440 -0.29948 0.09046 0.01551 0.05493 25 1PX 0.00391 -0.06524 0.12584 0.02913 0.01393 26 1PY 0.03340 0.28289 -0.37447 -0.04237 -0.05923 27 1PZ 0.02379 0.16492 -0.28719 -0.01754 -0.03713 28 10 H 1S 0.05317 0.50125 -0.48772 -0.05377 -0.10516 29 11 H 1S 0.09187 0.08506 -0.04244 0.23378 0.42494 30 12 H 1S 0.09187 0.08505 0.04248 -0.23380 0.42492 31 13 C 1S 0.07838 -0.03254 0.00416 0.09713 -0.13444 32 1PX 0.29523 -0.00989 0.01159 -0.12671 -0.04037 33 1PY -0.04461 0.00681 0.01676 -0.01154 0.04310 34 1PZ 0.00678 0.01977 -0.01028 -0.05897 -0.09286 35 14 H 1S 0.20967 0.01155 0.02096 -0.18716 0.08709 36 15 H 1S -0.26822 0.01738 0.00171 0.04617 0.17712 37 16 C 1S 0.07838 -0.03254 -0.00418 -0.09712 -0.13445 38 1PX 0.29523 -0.00989 -0.01159 0.12672 -0.04037 39 1PY 0.04461 -0.00682 0.01676 -0.01154 -0.04310 40 1PZ 0.00678 0.01976 0.01029 0.05897 -0.09286 41 17 H 1S 0.20967 0.01155 -0.02096 0.18715 0.08710 42 18 H 1S -0.26822 0.01738 -0.00170 -0.04618 0.17712 43 19 C 1S 0.03667 0.06857 0.00001 0.00000 0.00163 44 1PX 0.00528 0.02849 0.00001 0.00000 -0.01342 45 1PY 0.00000 -0.00001 0.05556 0.00564 0.00000 46 1PZ 0.05243 -0.01389 0.00000 0.00000 0.02440 47 20 H 1S -0.08164 -0.03115 -0.00001 0.00000 -0.03027 48 21 H 1S -0.00263 -0.01965 0.00000 0.00000 -0.00500 49 22 O 1S 0.00148 -0.00221 -0.02548 -0.00315 0.00131 50 1PX 0.00141 0.05856 -0.00844 0.00257 -0.01403 51 1PY -0.00063 0.04771 0.05943 0.00688 -0.01354 52 1PZ -0.01948 -0.05862 -0.01810 -0.00307 0.00478 53 23 O 1S 0.00148 -0.00222 0.02548 0.00315 0.00131 54 1PX 0.00141 0.05856 0.00847 -0.00257 -0.01403 55 1PY 0.00063 -0.04773 0.05941 0.00687 0.01354 56 1PZ -0.01948 -0.05863 0.01808 0.00307 0.00478 51 52 53 54 55 V V V V V Eigenvalues -- 0.22334 0.23071 0.23407 0.23768 0.23980 1 1 C 1S -0.05555 -0.20145 0.31272 -0.04247 0.05543 2 1PX 0.00203 -0.08062 0.12133 0.09555 -0.24870 3 1PY -0.10061 -0.17216 -0.13075 -0.04355 -0.21362 4 1PZ -0.01865 0.10953 -0.15590 -0.08487 0.31271 5 2 C 1S 0.11522 0.18269 0.18074 0.09744 -0.07503 6 1PX 0.07732 0.01994 -0.07072 0.07543 -0.09392 7 1PY 0.06189 0.19180 0.25960 0.01966 0.29940 8 1PZ -0.00584 -0.03502 0.03726 -0.10020 -0.01014 9 3 C 1S -0.11522 0.18268 -0.18074 -0.09744 0.07503 10 1PX -0.07732 0.01993 0.07072 -0.07543 0.09392 11 1PY 0.06188 -0.19180 0.25960 0.01966 0.29940 12 1PZ 0.00584 -0.03501 -0.03726 0.10020 0.01013 13 4 C 1S 0.05556 -0.20145 -0.31272 0.04248 -0.05543 14 1PX -0.00204 -0.08062 -0.12133 -0.09555 0.24870 15 1PY -0.10062 0.17216 -0.13075 -0.04355 -0.21362 16 1PZ 0.01865 0.10953 0.15590 0.08487 -0.31271 17 5 H 1S 0.07660 0.31891 -0.31349 -0.04462 0.33863 18 6 H 1S -0.07660 0.31892 0.31349 0.04461 -0.33863 19 7 C 1S -0.00140 -0.01571 -0.00612 0.00709 0.00354 20 1PX -0.00426 -0.00289 -0.01474 -0.01095 0.00392 21 1PY -0.00566 -0.01343 -0.02496 -0.00538 -0.00433 22 1PZ 0.00446 0.00042 0.00848 0.00546 0.00588 23 8 H 1S 0.01207 0.02068 0.03375 0.00439 0.00231 24 9 C 1S 0.00140 -0.01571 0.00612 -0.00709 -0.00354 25 1PX 0.00426 -0.00289 0.01474 0.01095 -0.00392 26 1PY -0.00566 0.01343 -0.02496 -0.00538 -0.00433 27 1PZ -0.00446 0.00042 -0.00848 -0.00546 -0.00588 28 10 H 1S -0.01206 0.02068 -0.03375 -0.00439 -0.00231 29 11 H 1S 0.12625 -0.28873 0.33269 0.06643 0.19702 30 12 H 1S -0.12626 -0.28873 -0.33269 -0.06643 -0.19702 31 13 C 1S 0.08449 -0.19787 0.03847 -0.38251 -0.13046 32 1PX 0.41597 0.03989 -0.06361 0.12504 -0.07498 33 1PY -0.02144 0.12700 -0.10709 0.05247 -0.05315 34 1PZ 0.15722 -0.10637 -0.02067 -0.20256 0.04623 35 14 H 1S 0.25944 0.21826 -0.10539 0.39283 0.00266 36 15 H 1S -0.41057 0.18787 -0.00658 0.29544 0.07920 37 16 C 1S -0.08449 -0.19787 -0.03846 0.38250 0.13046 38 1PX -0.41597 0.03990 0.06361 -0.12504 0.07498 39 1PY -0.02144 -0.12700 -0.10709 0.05247 -0.05315 40 1PZ -0.15722 -0.10637 0.02068 0.20256 -0.04623 41 17 H 1S -0.25944 0.21826 0.10539 -0.39283 -0.00266 42 18 H 1S 0.41057 0.18787 0.00657 -0.29544 -0.07920 43 19 C 1S 0.00000 0.02548 0.00000 0.00000 0.00000 44 1PX 0.00000 -0.00945 0.00000 0.00000 0.00000 45 1PY 0.00799 0.00000 0.00166 0.01316 0.00036 46 1PZ 0.00000 0.02620 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 -0.05478 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 -0.01377 0.00000 0.00000 0.00000 49 22 O 1S -0.00030 0.00135 -0.00127 -0.00080 0.00010 50 1PX 0.00335 0.00149 0.00085 0.00751 -0.00082 51 1PY 0.00465 -0.00028 0.00343 0.00805 0.00092 52 1PZ 0.00386 -0.01150 -0.00152 0.01300 -0.00029 53 23 O 1S 0.00030 0.00135 0.00127 0.00080 -0.00010 54 1PX -0.00335 0.00149 -0.00085 -0.00751 0.00082 55 1PY 0.00464 0.00028 0.00343 0.00805 0.00092 56 1PZ -0.00386 -0.01150 0.00152 -0.01300 0.00029 56 V Eigenvalues -- 0.24101 1 1 C 1S -0.23925 2 1PX -0.02197 3 1PY -0.18420 4 1PZ 0.06876 5 2 C 1S 0.04547 6 1PX 0.13343 7 1PY -0.00037 8 1PZ -0.18793 9 3 C 1S 0.04547 10 1PX 0.13343 11 1PY 0.00036 12 1PZ -0.18792 13 4 C 1S -0.23924 14 1PX -0.02197 15 1PY 0.18421 16 1PZ 0.06876 17 5 H 1S 0.27825 18 6 H 1S 0.27825 19 7 C 1S 0.00907 20 1PX -0.00691 21 1PY 0.00618 22 1PZ 0.00536 23 8 H 1S -0.00768 24 9 C 1S 0.00907 25 1PX -0.00691 26 1PY -0.00618 27 1PZ 0.00536 28 10 H 1S -0.00768 29 11 H 1S -0.02178 30 12 H 1S -0.02178 31 13 C 1S 0.30180 32 1PX -0.06517 33 1PY -0.18028 34 1PZ 0.08151 35 14 H 1S -0.28853 36 15 H 1S -0.22208 37 16 C 1S 0.30181 38 1PX -0.06517 39 1PY 0.18029 40 1PZ 0.08151 41 17 H 1S -0.28854 42 18 H 1S -0.22208 43 19 C 1S -0.02289 44 1PX 0.01352 45 1PY 0.00000 46 1PZ -0.03260 47 20 H 1S 0.06286 48 21 H 1S 0.01312 49 22 O 1S -0.00215 50 1PX 0.00337 51 1PY 0.00631 52 1PZ 0.01507 53 23 O 1S -0.00215 54 1PX 0.00337 55 1PY -0.00631 56 1PZ 0.01507 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10259 2 1PX 0.04976 1.02681 3 1PY 0.03554 0.02522 1.00099 4 1PZ -0.03505 0.01354 -0.01749 1.07346 5 2 C 1S 0.30529 -0.36831 0.22465 0.27074 1.11997 6 1PX 0.34129 0.22843 0.30545 0.66338 -0.02895 7 1PY -0.23993 0.35503 -0.03414 -0.09862 0.05338 8 1PZ -0.27281 0.56505 -0.16683 0.11337 -0.00824 9 3 C 1S 0.00147 0.00043 0.00259 -0.00502 -0.03403 10 1PX -0.00416 -0.00674 0.02297 -0.02887 0.03225 11 1PY -0.00679 -0.01234 0.00832 0.01091 -0.02984 12 1PZ -0.00244 -0.01318 -0.00571 -0.01062 0.01119 13 4 C 1S 0.27541 0.02413 -0.48057 0.02539 0.00147 14 1PX 0.02413 0.31113 -0.03219 0.19017 0.00043 15 1PY 0.48057 0.03219 -0.65951 0.01578 -0.00259 16 1PZ 0.02539 0.19017 -0.01577 0.25541 -0.00502 17 5 H 1S 0.57348 0.41145 0.38642 -0.56244 -0.02036 18 6 H 1S -0.01594 -0.00599 0.01979 -0.00493 0.03657 19 7 C 1S -0.00854 0.01706 -0.00080 0.01517 0.01319 20 1PX 0.00273 -0.01161 0.00069 -0.00646 0.07209 21 1PY -0.00647 0.02221 0.00141 0.01560 0.01179 22 1PZ -0.00263 -0.00855 0.00195 -0.01579 0.07371 23 8 H 1S 0.00303 0.03401 0.00808 0.02555 0.00314 24 9 C 1S -0.00565 0.03850 0.00557 0.02885 -0.00323 25 1PX -0.00947 0.13461 0.01256 0.10340 -0.01625 26 1PY 0.00124 -0.02124 -0.00363 -0.01712 0.00273 27 1PZ -0.00949 0.13521 0.01660 0.10388 -0.01760 28 10 H 1S 0.00055 -0.01016 -0.00118 -0.00874 0.00893 29 11 H 1S 0.04683 0.00567 -0.06960 0.00780 0.01505 30 12 H 1S -0.01944 0.02751 -0.00854 -0.00576 0.56683 31 13 C 1S -0.02166 0.00688 0.01186 -0.01051 0.00236 32 1PX -0.00470 -0.01054 0.00333 -0.00757 -0.00458 33 1PY -0.00983 0.04410 -0.00907 0.01704 -0.00190 34 1PZ 0.01978 0.01955 -0.02338 0.02090 0.00282 35 14 H 1S 0.00508 -0.00323 -0.00227 -0.00186 0.02404 36 15 H 1S 0.00485 0.00326 -0.00236 0.00756 0.01493 37 16 C 1S -0.00062 0.00234 0.00282 -0.01450 0.23037 38 1PX -0.01276 -0.02099 -0.01650 -0.03591 0.13361 39 1PY 0.00138 0.00192 0.00476 -0.01641 0.16342 40 1PZ 0.00598 -0.05458 0.00372 -0.00796 -0.43782 41 17 H 1S 0.03601 0.00657 0.02884 0.06018 -0.00572 42 18 H 1S 0.00305 -0.07980 -0.00518 -0.05889 -0.00248 43 19 C 1S -0.00164 0.00617 -0.00090 0.00282 0.00089 44 1PX -0.00171 0.00658 -0.00061 0.00369 0.00108 45 1PY -0.00325 0.00049 -0.00205 -0.00352 0.00172 46 1PZ 0.00030 -0.00756 -0.00045 -0.00627 -0.00090 47 20 H 1S 0.00041 0.00410 0.00074 0.00376 0.00147 48 21 H 1S 0.00194 -0.00611 0.00012 -0.00270 -0.00206 49 22 O 1S 0.00382 -0.00410 0.00129 0.00073 -0.00218 50 1PX 0.00795 0.01457 0.00396 0.01997 -0.02042 51 1PY -0.00414 0.00247 -0.00230 -0.00186 -0.00094 52 1PZ -0.00344 0.01203 -0.00099 0.00801 -0.02082 53 23 O 1S -0.00015 -0.00222 -0.00103 -0.00234 0.00025 54 1PX 0.00423 -0.04677 -0.00529 -0.03530 0.00394 55 1PY 0.00105 -0.00676 -0.00151 -0.00517 0.00036 56 1PZ 0.00027 -0.04476 -0.00329 -0.03551 0.00114 6 7 8 9 10 6 1PX 0.95208 7 1PY -0.01494 1.04631 8 1PZ -0.00928 -0.00795 0.96734 9 3 C 1S 0.03225 0.02984 0.01119 1.11997 10 1PX -0.20495 -0.07163 -0.12184 -0.02895 0.95208 11 1PY 0.07163 0.03318 0.04247 -0.05338 0.01494 12 1PZ -0.12185 -0.04247 -0.12595 -0.00824 -0.00928 13 4 C 1S -0.00416 0.00679 -0.00244 0.30529 0.34129 14 1PX -0.00674 0.01234 -0.01318 -0.36831 0.22842 15 1PY -0.02297 0.00832 0.00571 -0.22465 -0.30544 16 1PZ -0.02887 -0.01091 -0.01062 0.27075 0.66339 17 5 H 1S -0.00876 0.01494 0.00982 0.03657 0.05759 18 6 H 1S 0.05759 -0.01975 -0.02085 -0.02036 -0.00876 19 7 C 1S -0.08429 -0.04179 -0.04489 -0.00323 -0.00036 20 1PX -0.22363 -0.09748 -0.15221 -0.01625 -0.00142 21 1PY -0.05434 -0.01224 -0.02856 -0.00273 -0.01190 22 1PZ -0.21311 -0.07136 -0.11878 -0.01760 0.01289 23 8 H 1S -0.00773 0.00502 -0.01499 0.00893 -0.03162 24 9 C 1S -0.00036 0.00564 -0.00094 0.01319 -0.08429 25 1PX -0.00142 -0.00479 -0.00322 0.07209 -0.22363 26 1PY 0.01190 0.00816 0.00942 -0.01179 0.05434 27 1PZ 0.01289 0.00188 0.00612 0.07371 -0.21311 28 10 H 1S -0.03162 -0.01367 -0.01901 0.00314 -0.00773 29 11 H 1S -0.01300 -0.01110 -0.00522 0.56683 -0.12281 30 12 H 1S -0.12280 0.79061 -0.06924 0.01505 -0.01300 31 13 C 1S -0.00090 0.00648 0.00157 0.23037 -0.14282 32 1PX 0.01769 0.00277 0.00905 0.13361 0.05489 33 1PY -0.00615 0.01356 -0.02287 -0.16342 0.06342 34 1PZ 0.00863 0.01428 0.01751 -0.43782 0.26165 35 14 H 1S -0.02215 -0.01998 0.01906 -0.00572 -0.01605 36 15 H 1S 0.02001 -0.00201 0.05025 -0.00248 0.04081 37 16 C 1S -0.14283 -0.20069 0.35041 0.00236 -0.00090 38 1PX 0.05489 -0.07972 0.21226 -0.00458 0.01769 39 1PY -0.06341 -0.02532 0.26014 0.00190 0.00615 40 1PZ 0.26166 0.31477 -0.49275 0.00282 0.00863 41 17 H 1S -0.01605 0.00196 -0.00581 0.02404 -0.02215 42 18 H 1S 0.04081 0.01406 0.02378 0.01493 0.02001 43 19 C 1S -0.00662 -0.00227 -0.00290 0.00089 -0.00662 44 1PX -0.00585 -0.00166 -0.00226 0.00108 -0.00585 45 1PY -0.00753 -0.00003 -0.00019 -0.00172 0.00753 46 1PZ 0.00731 0.00152 0.00365 -0.00090 0.00731 47 20 H 1S -0.00682 -0.00356 -0.00603 0.00147 -0.00682 48 21 H 1S 0.00607 0.00137 0.00329 -0.00206 0.00607 49 22 O 1S 0.00216 -0.00331 -0.00330 0.00025 -0.00229 50 1PX 0.04071 0.01268 0.02203 0.00394 -0.00823 51 1PY -0.00481 0.00070 0.00591 -0.00036 0.00583 52 1PZ 0.05728 0.02414 0.04157 0.00114 0.00995 53 23 O 1S -0.00229 -0.00101 -0.00138 -0.00218 0.00216 54 1PX -0.00823 -0.00529 -0.00803 -0.02042 0.04071 55 1PY -0.00583 -0.00396 -0.00420 0.00094 0.00481 56 1PZ 0.00995 0.00674 0.00640 -0.02082 0.05728 11 12 13 14 15 11 1PY 1.04631 12 1PZ 0.00795 0.96734 13 4 C 1S 0.23992 -0.27282 1.10259 14 1PX -0.35503 0.56506 0.04976 1.02681 15 1PY -0.03413 0.16682 -0.03554 -0.02522 1.00099 16 1PZ 0.09862 0.11337 -0.03505 0.01354 0.01749 17 5 H 1S 0.01975 -0.02085 -0.01594 -0.00599 -0.01979 18 6 H 1S -0.01494 0.00982 0.57348 0.41145 -0.38642 19 7 C 1S -0.00564 -0.00094 -0.00565 0.03850 -0.00557 20 1PX 0.00479 -0.00322 -0.00947 0.13461 -0.01256 21 1PY 0.00816 -0.00942 -0.00124 0.02124 -0.00363 22 1PZ -0.00188 0.00612 -0.00949 0.13521 -0.01660 23 8 H 1S 0.01367 -0.01901 0.00055 -0.01016 0.00118 24 9 C 1S 0.04179 -0.04489 -0.00854 0.01706 0.00080 25 1PX 0.09748 -0.15221 0.00273 -0.01161 -0.00069 26 1PY -0.01224 0.02856 0.00647 -0.02221 0.00141 27 1PZ 0.07136 -0.11878 -0.00263 -0.00855 -0.00195 28 10 H 1S -0.00502 -0.01499 0.00303 0.03401 -0.00808 29 11 H 1S -0.79061 -0.06923 -0.01944 0.02751 0.00854 30 12 H 1S 0.01110 -0.00522 0.04683 0.00567 0.06960 31 13 C 1S 0.20069 0.35040 -0.00062 0.00234 -0.00282 32 1PX 0.07972 0.21226 -0.01276 -0.02099 0.01650 33 1PY -0.02533 -0.26015 -0.00138 -0.00192 0.00476 34 1PZ -0.31478 -0.49274 0.00598 -0.05458 -0.00372 35 14 H 1S -0.00196 -0.00581 0.03601 0.00657 -0.02884 36 15 H 1S -0.01406 0.02378 0.00305 -0.07980 0.00518 37 16 C 1S -0.00648 0.00157 -0.02166 0.00688 -0.01186 38 1PX -0.00277 0.00905 -0.00470 -0.01054 -0.00333 39 1PY 0.01356 0.02287 0.00983 -0.04410 -0.00907 40 1PZ -0.01428 0.01751 0.01978 0.01955 0.02338 41 17 H 1S 0.01998 0.01906 0.00508 -0.00323 0.00227 42 18 H 1S 0.00201 0.05025 0.00485 0.00326 0.00236 43 19 C 1S 0.00227 -0.00290 -0.00164 0.00617 0.00090 44 1PX 0.00166 -0.00226 -0.00171 0.00658 0.00061 45 1PY -0.00003 0.00019 0.00325 -0.00049 -0.00205 46 1PZ -0.00152 0.00365 0.00030 -0.00756 0.00045 47 20 H 1S 0.00356 -0.00603 0.00041 0.00410 -0.00074 48 21 H 1S -0.00137 0.00329 0.00194 -0.00611 -0.00012 49 22 O 1S 0.00101 -0.00138 -0.00015 -0.00222 0.00103 50 1PX 0.00529 -0.00803 0.00423 -0.04677 0.00529 51 1PY -0.00396 0.00420 -0.00105 0.00676 -0.00151 52 1PZ -0.00674 0.00640 0.00027 -0.04476 0.00329 53 23 O 1S 0.00331 -0.00330 0.00382 -0.00410 -0.00129 54 1PX -0.01268 0.02203 0.00795 0.01457 -0.00396 55 1PY 0.00070 -0.00591 0.00414 -0.00247 -0.00230 56 1PZ -0.02414 0.04157 -0.00344 0.01203 0.00099 16 17 18 19 20 16 1PZ 1.07346 17 5 H 1S -0.00493 0.85818 18 6 H 1S -0.56244 -0.01350 0.85818 19 7 C 1S 0.02885 0.00360 0.00320 1.12760 20 1PX 0.10340 0.01473 0.00532 0.10853 0.91590 21 1PY 0.01712 0.00011 -0.00079 0.02622 0.08921 22 1PZ 0.10388 0.01329 0.00305 -0.08473 0.12155 23 8 H 1S -0.00874 0.00810 0.00301 0.62073 0.25033 24 9 C 1S 0.01517 0.00320 0.00360 0.33609 0.07085 25 1PX -0.00646 0.00532 0.01473 0.07085 0.47792 26 1PY -0.01560 0.00079 -0.00011 0.49847 -0.02352 27 1PZ -0.01579 0.00305 0.01329 0.04917 0.31596 28 10 H 1S 0.02555 0.00301 0.00810 -0.04378 -0.00154 29 11 H 1S -0.00576 -0.01267 -0.01429 0.00709 -0.01067 30 12 H 1S 0.00780 -0.01429 -0.01267 -0.00342 -0.00491 31 13 C 1S -0.01450 0.00844 0.04137 -0.00877 -0.01961 32 1PX -0.03591 -0.00037 0.02124 -0.00144 -0.00716 33 1PY 0.01641 0.00339 -0.02378 -0.00147 -0.00442 34 1PZ -0.00796 -0.00694 -0.07041 0.00905 0.03369 35 14 H 1S 0.06018 0.00777 -0.00883 0.00127 -0.00104 36 15 H 1S -0.05889 0.00107 -0.00100 0.00575 0.01165 37 16 C 1S -0.01051 0.04137 0.00844 -0.00129 -0.00717 38 1PX -0.00757 0.02124 -0.00037 0.00335 0.02163 39 1PY -0.01704 0.02378 -0.00339 0.00147 0.00051 40 1PZ 0.02090 -0.07041 -0.00694 -0.00628 0.00599 41 17 H 1S -0.00186 -0.00883 0.00777 0.00071 -0.02233 42 18 H 1S 0.00756 -0.00100 0.00107 0.01104 0.03506 43 19 C 1S 0.00282 0.00032 0.00032 0.02047 -0.02184 44 1PX 0.00369 0.00004 0.00004 0.00202 0.01252 45 1PY 0.00352 0.00055 -0.00055 0.04172 0.04665 46 1PZ -0.00627 -0.00002 -0.00002 -0.00382 -0.01812 47 20 H 1S 0.00376 0.00057 0.00057 0.02664 -0.03081 48 21 H 1S -0.00270 -0.00047 -0.00047 0.02709 -0.04288 49 22 O 1S -0.00234 0.00017 0.00041 0.08771 -0.22291 50 1PX -0.03530 -0.00257 -0.00004 0.32157 -0.30908 51 1PY 0.00517 -0.00010 -0.00010 -0.16534 0.26789 52 1PZ -0.03551 -0.00401 -0.00137 -0.21327 0.43758 53 23 O 1S 0.00073 0.00041 0.00017 0.01760 0.02824 54 1PX 0.01997 -0.00004 -0.00257 -0.01047 -0.13105 55 1PY 0.00186 0.00010 0.00010 -0.06868 0.01118 56 1PZ 0.00801 -0.00137 -0.00401 -0.02819 -0.08736 21 22 23 24 25 21 1PY 0.97823 22 1PZ -0.06060 0.97792 23 8 H 1S 0.52170 -0.46563 0.81581 24 9 C 1S -0.49847 0.04918 -0.04378 1.12760 25 1PX 0.02353 0.31596 -0.00154 0.10853 0.91590 26 1PY -0.59717 -0.07928 -0.03051 -0.02622 -0.08921 27 1PZ 0.07929 0.46359 -0.03912 -0.08473 0.12155 28 10 H 1S 0.03051 -0.03912 0.02013 0.62073 0.25033 29 11 H 1S -0.01057 -0.00926 -0.00108 -0.00342 -0.00491 30 12 H 1S 0.00326 0.00709 0.01362 0.00709 -0.01067 31 13 C 1S -0.00159 -0.01973 0.00476 -0.00129 -0.00717 32 1PX 0.00181 -0.00663 0.00057 0.00335 0.02163 33 1PY -0.00206 0.00183 0.00120 -0.00147 -0.00051 34 1PZ 0.00519 0.03011 -0.00399 -0.00628 0.00599 35 14 H 1S -0.00271 0.00031 -0.00080 0.00071 -0.02233 36 15 H 1S 0.00144 0.01097 0.00173 0.01104 0.03506 37 16 C 1S 0.00070 0.00004 -0.00170 -0.00877 -0.01961 38 1PX 0.00296 0.00068 0.00259 -0.00144 -0.00716 39 1PY 0.00409 -0.00086 -0.00087 0.00147 0.00442 40 1PZ -0.00115 -0.00613 0.00521 0.00905 0.03369 41 17 H 1S 0.00054 -0.00726 0.00459 0.00127 -0.00104 42 18 H 1S 0.00366 0.02761 0.00187 0.00575 0.01165 43 19 C 1S 0.05005 0.03408 0.04696 0.02047 -0.02184 44 1PX 0.02518 -0.00065 0.04936 0.00202 0.01252 45 1PY -0.01712 -0.05760 0.07476 -0.04172 -0.04665 46 1PZ -0.02215 -0.01048 -0.03656 -0.00382 -0.01812 47 20 H 1S 0.00980 0.03092 -0.00489 0.02664 -0.03081 48 21 H 1S 0.00908 0.02435 0.00061 0.02709 -0.04288 49 22 O 1S 0.09884 0.17866 -0.00984 0.01760 0.02824 50 1PX 0.23172 0.45736 -0.00885 -0.01046 -0.13105 51 1PY 0.01921 -0.21030 0.04092 0.06868 -0.01118 52 1PZ -0.14982 -0.10900 0.02134 -0.02819 -0.08736 53 23 O 1S -0.03256 -0.02583 0.02366 0.08771 -0.22291 54 1PX 0.02410 -0.07670 0.05584 0.32157 -0.30908 55 1PY 0.03724 -0.02291 0.04545 0.16534 -0.26789 56 1PZ -0.05165 -0.13673 -0.01771 -0.21328 0.43759 26 27 28 29 30 26 1PY 0.97823 27 1PZ 0.06060 0.97791 28 10 H 1S -0.52170 -0.46563 0.81581 29 11 H 1S -0.00326 0.00709 0.01362 0.86943 30 12 H 1S 0.01057 -0.00926 -0.00108 0.00886 0.86943 31 13 C 1S -0.00070 0.00004 -0.00170 -0.02166 0.03358 32 1PX -0.00296 0.00068 0.00259 -0.00626 0.00195 33 1PY 0.00409 0.00085 0.00087 0.00518 0.06302 34 1PZ 0.00115 -0.00613 0.00521 0.02924 -0.00263 35 14 H 1S -0.00054 -0.00726 0.00459 -0.00637 -0.00724 36 15 H 1S -0.00366 0.02761 0.00187 0.00596 -0.00400 37 16 C 1S 0.00159 -0.01973 0.00476 0.03358 -0.02166 38 1PX -0.00181 -0.00663 0.00057 0.00195 -0.00626 39 1PY -0.00206 -0.00183 -0.00120 -0.06302 -0.00518 40 1PZ -0.00519 0.03011 -0.00399 -0.00263 0.02924 41 17 H 1S 0.00271 0.00031 -0.00080 -0.00724 -0.00637 42 18 H 1S -0.00144 0.01097 0.00173 -0.00400 0.00596 43 19 C 1S -0.05005 0.03408 0.04696 -0.00032 -0.00032 44 1PX -0.02518 -0.00065 0.04936 -0.00052 -0.00052 45 1PY -0.01712 0.05760 -0.07476 -0.00104 0.00104 46 1PZ 0.02215 -0.01048 -0.03656 0.00115 0.00115 47 20 H 1S -0.00980 0.03092 -0.00489 -0.00067 -0.00067 48 21 H 1S -0.00908 0.02435 0.00061 0.00023 0.00023 49 22 O 1S 0.03256 -0.02583 0.02366 -0.00003 0.00003 50 1PX -0.02410 -0.07670 0.05584 0.00113 -0.00027 51 1PY 0.03724 0.02291 -0.04545 0.00126 0.00316 52 1PZ 0.05165 -0.13673 -0.01771 0.00584 0.00363 53 23 O 1S -0.09884 0.17866 -0.00984 0.00003 -0.00003 54 1PX -0.23172 0.45736 -0.00885 -0.00027 0.00113 55 1PY 0.01921 0.21030 -0.04092 -0.00316 -0.00126 56 1PZ 0.14982 -0.10900 0.02134 0.00363 0.00584 31 32 33 34 35 31 13 C 1S 1.08541 32 1PX -0.01809 1.13909 33 1PY -0.02287 0.01266 0.99936 34 1PZ 0.04264 0.02848 -0.02766 1.03352 35 14 H 1S 0.50774 -0.77124 -0.27668 0.18935 0.85645 36 15 H 1S 0.50491 0.55028 -0.25814 0.57884 0.02013 37 16 C 1S 0.20145 0.00513 0.43960 -0.02471 -0.00653 38 1PX 0.00513 0.06502 0.00229 -0.00810 0.00722 39 1PY -0.43960 -0.00230 -0.74462 0.01488 0.00922 40 1PZ -0.02471 -0.00810 -0.01487 0.08681 0.00700 41 17 H 1S -0.00653 0.00722 -0.00922 0.00700 -0.02545 42 18 H 1S -0.00503 -0.01075 -0.00303 0.00085 0.04146 43 19 C 1S -0.00898 0.01192 0.00300 -0.00332 0.00476 44 1PX -0.00042 -0.00332 0.00084 -0.00267 0.01207 45 1PY -0.00348 0.00652 0.00161 0.00380 -0.01054 46 1PZ -0.01296 0.02171 0.00807 -0.00561 0.00487 47 20 H 1S -0.00245 -0.00418 0.00139 0.00147 0.02709 48 21 H 1S 0.00398 -0.00578 -0.00006 -0.00037 0.00319 49 22 O 1S 0.00036 0.00017 -0.00034 -0.00047 0.00084 50 1PX 0.00445 0.00474 -0.00065 -0.01020 -0.00050 51 1PY 0.00059 -0.00161 0.00127 0.00181 0.00020 52 1PZ 0.00854 -0.00184 0.00080 -0.01227 0.00186 53 23 O 1S -0.00774 0.01073 0.00328 0.00076 0.00318 54 1PX -0.01617 0.00851 0.00670 0.00156 0.01843 55 1PY -0.00592 0.00814 0.00368 0.00409 -0.00964 56 1PZ -0.01253 0.00914 0.00742 -0.00965 0.03265 36 37 38 39 40 36 15 H 1S 0.86173 37 16 C 1S -0.00503 1.08541 38 1PX -0.01075 -0.01809 1.13909 39 1PY 0.00303 0.02287 -0.01266 0.99936 40 1PZ 0.00085 0.04264 0.02848 0.02766 1.03352 41 17 H 1S 0.04146 0.50774 -0.77124 0.27668 0.18935 42 18 H 1S -0.03104 0.50491 0.55028 0.25814 0.57884 43 19 C 1S 0.00268 -0.00898 0.01192 -0.00300 -0.00332 44 1PX 0.00039 -0.00042 -0.00332 -0.00084 -0.00267 45 1PY 0.00306 0.00348 -0.00652 0.00161 -0.00380 46 1PZ 0.00160 -0.01296 0.02171 -0.00807 -0.00561 47 20 H 1S 0.00166 -0.00245 -0.00418 -0.00139 0.00147 48 21 H 1S -0.00186 0.00398 -0.00578 0.00006 -0.00037 49 22 O 1S -0.00052 -0.00774 0.01073 -0.00328 0.00076 50 1PX -0.00027 -0.01617 0.00851 -0.00670 0.00156 51 1PY -0.00116 0.00592 -0.00814 0.00368 -0.00409 52 1PZ -0.00585 -0.01253 0.00914 -0.00742 -0.00965 53 23 O 1S 0.00403 0.00036 0.00017 0.00034 -0.00047 54 1PX 0.00588 0.00445 0.00474 0.00065 -0.01020 55 1PY 0.00690 -0.00059 0.00161 0.00127 -0.00181 56 1PZ -0.00410 0.00854 -0.00184 -0.00080 -0.01227 41 42 43 44 45 41 17 H 1S 0.85645 42 18 H 1S 0.02013 0.86173 43 19 C 1S 0.00476 0.00268 1.12631 44 1PX 0.01207 0.00039 -0.10900 0.96219 45 1PY 0.01054 -0.00306 0.00000 0.00000 0.69144 46 1PZ 0.00487 0.00160 0.08415 0.10403 0.00000 47 20 H 1S 0.02709 0.00166 0.56149 0.11627 0.00000 48 21 H 1S 0.00319 -0.00186 0.55945 -0.74433 0.00000 49 22 O 1S 0.00318 0.00403 0.06131 0.12045 0.23863 50 1PX 0.01843 0.00588 -0.16226 -0.06714 -0.31355 51 1PY 0.00964 -0.00690 -0.33986 -0.40483 -0.46017 52 1PZ 0.03265 -0.00410 0.12521 0.13327 0.26830 53 23 O 1S 0.00084 -0.00052 0.06131 0.12045 -0.23863 54 1PX -0.00050 -0.00027 -0.16226 -0.06714 0.31355 55 1PY -0.00020 0.00116 0.33986 0.40483 -0.46017 56 1PZ 0.00186 -0.00585 0.12520 0.13326 -0.26830 46 47 48 49 50 46 1PZ 1.01275 47 20 H 1S 0.79203 0.87539 48 21 H 1S -0.30016 -0.05679 0.87227 49 22 O 1S -0.09466 0.00171 0.00062 1.85824 50 1PX 0.13785 -0.05131 0.04748 -0.07716 1.48840 51 1PY 0.31794 0.04216 0.04299 0.25379 -0.02813 52 1PZ 0.00155 -0.06729 0.06450 0.04960 0.31877 53 23 O 1S -0.09466 0.00171 0.00062 0.02533 -0.03971 54 1PX 0.13785 -0.05131 0.04748 -0.03971 0.00533 55 1PY -0.31794 -0.04216 -0.04299 -0.00413 -0.01991 56 1PZ 0.00155 -0.06729 0.06450 0.03654 0.03648 51 52 53 54 55 51 1PY 1.39426 52 1PZ 0.03653 1.68075 53 23 O 1S 0.00413 0.03654 1.85824 54 1PX 0.01992 0.03648 -0.07716 1.48840 55 1PY 0.16226 0.02665 -0.25379 0.02813 1.39426 56 1PZ -0.02665 0.01785 0.04960 0.31877 -0.03653 56 56 1PZ 1.68075 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10259 2 1PX 0.00000 1.02681 3 1PY 0.00000 0.00000 1.00099 4 1PZ 0.00000 0.00000 0.00000 1.07346 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11997 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95208 7 1PY 0.00000 1.04631 8 1PZ 0.00000 0.00000 0.96734 9 3 C 1S 0.00000 0.00000 0.00000 1.11997 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95208 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04631 12 1PZ 0.00000 0.96734 13 4 C 1S 0.00000 0.00000 1.10259 14 1PX 0.00000 0.00000 0.00000 1.02681 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00099 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07346 17 5 H 1S 0.00000 0.85818 18 6 H 1S 0.00000 0.00000 0.85818 19 7 C 1S 0.00000 0.00000 0.00000 1.12760 20 1PX 0.00000 0.00000 0.00000 0.00000 0.91590 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97823 22 1PZ 0.00000 0.97792 23 8 H 1S 0.00000 0.00000 0.81581 24 9 C 1S 0.00000 0.00000 0.00000 1.12760 25 1PX 0.00000 0.00000 0.00000 0.00000 0.91590 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97823 27 1PZ 0.00000 0.97791 28 10 H 1S 0.00000 0.00000 0.81581 29 11 H 1S 0.00000 0.00000 0.00000 0.86943 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86943 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08541 32 1PX 0.00000 1.13909 33 1PY 0.00000 0.00000 0.99936 34 1PZ 0.00000 0.00000 0.00000 1.03352 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85645 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86173 37 16 C 1S 0.00000 1.08541 38 1PX 0.00000 0.00000 1.13909 39 1PY 0.00000 0.00000 0.00000 0.99936 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03352 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85645 42 18 H 1S 0.00000 0.86173 43 19 C 1S 0.00000 0.00000 1.12631 44 1PX 0.00000 0.00000 0.00000 0.96219 45 1PY 0.00000 0.00000 0.00000 0.00000 0.69144 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.01275 47 20 H 1S 0.00000 0.87539 48 21 H 1S 0.00000 0.00000 0.87227 49 22 O 1S 0.00000 0.00000 0.00000 1.85824 50 1PX 0.00000 0.00000 0.00000 0.00000 1.48840 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.39426 52 1PZ 0.00000 1.68075 53 23 O 1S 0.00000 0.00000 1.85824 54 1PX 0.00000 0.00000 0.00000 1.48840 55 1PY 0.00000 0.00000 0.00000 0.00000 1.39426 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.68075 Gross orbital populations: 1 1 1 C 1S 1.10259 2 1PX 1.02681 3 1PY 1.00099 4 1PZ 1.07346 5 2 C 1S 1.11997 6 1PX 0.95208 7 1PY 1.04631 8 1PZ 0.96734 9 3 C 1S 1.11997 10 1PX 0.95208 11 1PY 1.04631 12 1PZ 0.96734 13 4 C 1S 1.10259 14 1PX 1.02681 15 1PY 1.00099 16 1PZ 1.07346 17 5 H 1S 0.85818 18 6 H 1S 0.85818 19 7 C 1S 1.12760 20 1PX 0.91590 21 1PY 0.97823 22 1PZ 0.97792 23 8 H 1S 0.81581 24 9 C 1S 1.12760 25 1PX 0.91590 26 1PY 0.97823 27 1PZ 0.97791 28 10 H 1S 0.81581 29 11 H 1S 0.86943 30 12 H 1S 0.86943 31 13 C 1S 1.08541 32 1PX 1.13909 33 1PY 0.99936 34 1PZ 1.03352 35 14 H 1S 0.85645 36 15 H 1S 0.86173 37 16 C 1S 1.08541 38 1PX 1.13909 39 1PY 0.99936 40 1PZ 1.03352 41 17 H 1S 0.85645 42 18 H 1S 0.86173 43 19 C 1S 1.12631 44 1PX 0.96219 45 1PY 0.69144 46 1PZ 1.01275 47 20 H 1S 0.87539 48 21 H 1S 0.87227 49 22 O 1S 1.85824 50 1PX 1.48840 51 1PY 1.39426 52 1PZ 1.68075 53 23 O 1S 1.85824 54 1PX 1.48840 55 1PY 1.39426 56 1PZ 1.68075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085700 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.203848 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858182 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858182 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 3.999644 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.815808 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.999643 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815808 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869433 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869433 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 4.257379 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856451 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861733 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257379 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861734 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 3.792688 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.875390 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872269 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421649 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421648 Mulliken charges: 1 1 C -0.203848 2 C -0.085700 3 C -0.085701 4 C -0.203848 5 H 0.141818 6 H 0.141818 7 C 0.000356 8 H 0.184192 9 C 0.000357 10 H 0.184192 11 H 0.130567 12 H 0.130567 13 C -0.257379 14 H 0.143549 15 H 0.138267 16 C -0.257379 17 H 0.143549 18 H 0.138266 19 C 0.207312 20 H 0.124610 21 H 0.127731 22 O -0.421649 23 O -0.421648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062030 2 C 0.044866 3 C 0.044866 4 C -0.062030 7 C 0.184548 9 C 0.184549 13 C 0.024437 16 C 0.024437 19 C 0.459653 22 O -0.421649 23 O -0.421648 APT charges: 1 1 C -0.203848 2 C -0.085700 3 C -0.085701 4 C -0.203848 5 H 0.141818 6 H 0.141818 7 C 0.000356 8 H 0.184192 9 C 0.000357 10 H 0.184192 11 H 0.130567 12 H 0.130567 13 C -0.257379 14 H 0.143549 15 H 0.138267 16 C -0.257379 17 H 0.143549 18 H 0.138266 19 C 0.207312 20 H 0.124610 21 H 0.127731 22 O -0.421649 23 O -0.421648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062030 2 C 0.044866 3 C 0.044866 4 C -0.062030 7 C 0.184548 9 C 0.184549 13 C 0.024437 16 C 0.024437 19 C 0.459653 22 O -0.421649 23 O -0.421648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1905 Y= 0.0000 Z= 0.2581 Tot= 0.3208 N-N= 3.831593014865D+02 E-N=-6.899914755465D+02 KE=-3.755556650443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172566 -1.026688 2 O -1.084354 -1.115979 3 O -1.062964 -0.868953 4 O -0.973386 -0.971079 5 O -0.948262 -0.985851 6 O -0.947289 -0.969101 7 O -0.874227 -0.803574 8 O -0.806688 -0.746417 9 O -0.787457 -0.809469 10 O -0.763104 -0.793018 11 O -0.658389 -0.624414 12 O -0.646631 -0.613065 13 O -0.625726 -0.623518 14 O -0.597754 -0.641529 15 O -0.574296 -0.471671 16 O -0.571096 -0.540095 17 O -0.557694 -0.580260 18 O -0.526719 -0.500995 19 O -0.506826 -0.529429 20 O -0.501942 -0.456804 21 O -0.489822 -0.517998 22 O -0.488654 -0.340476 23 O -0.475498 -0.412648 24 O -0.462938 -0.467034 25 O -0.432318 -0.424576 26 O -0.425412 -0.431002 27 O -0.422318 -0.444836 28 O -0.394342 -0.396043 29 O -0.311198 -0.379022 30 O -0.303756 -0.292239 31 V 0.015870 -0.302179 32 V 0.017463 -0.278234 33 V 0.058101 -0.187355 34 V 0.077910 -0.151868 35 V 0.084523 -0.259519 36 V 0.107533 -0.134143 37 V 0.150451 -0.219228 38 V 0.153122 -0.230246 39 V 0.158685 -0.118734 40 V 0.169166 -0.199102 41 V 0.177126 -0.273179 42 V 0.177666 -0.223119 43 V 0.183418 -0.191884 44 V 0.184473 -0.245936 45 V 0.198477 -0.251717 46 V 0.204386 -0.243876 47 V 0.208424 -0.257179 48 V 0.208687 -0.237002 49 V 0.216210 -0.266380 50 V 0.217504 -0.265566 51 V 0.223345 -0.252900 52 V 0.230707 -0.265836 53 V 0.234073 -0.247398 54 V 0.237679 -0.268533 55 V 0.239805 -0.206306 56 V 0.241013 -0.245512 Total kinetic energy from orbitals=-3.755556650443D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.293 0.000 82.603 -16.726 0.000 46.087 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 -0.000031495 0.000114657 -0.000029354 2 6 0.015420608 0.005697423 0.009742000 3 6 0.015420617 -0.005697708 0.009741791 4 6 -0.000031467 -0.000114713 -0.000028972 5 1 0.000008259 -0.000019184 0.000003361 6 1 0.000008215 0.000019300 0.000003344 7 6 -0.015351641 -0.005915808 -0.009548124 8 1 -0.000005942 0.000044476 -0.000034331 9 6 -0.015351267 0.005916010 -0.009548082 10 1 -0.000006091 -0.000044494 -0.000034277 11 1 -0.000019734 -0.000063555 -0.000019337 12 1 -0.000019794 0.000063556 -0.000019287 13 6 0.000184149 -0.000131004 -0.000002859 14 1 -0.000093953 -0.000036079 0.000021434 15 1 -0.000075714 -0.000004848 -0.000058817 16 6 0.000184570 0.000131444 -0.000002777 17 1 -0.000094100 0.000036030 0.000021465 18 1 -0.000075854 0.000004683 -0.000059048 19 6 0.000064868 0.000000320 -0.000021082 20 1 -0.000008383 0.000000028 0.000013684 21 1 -0.000018851 -0.000000017 0.000009544 22 8 -0.000053466 -0.000050411 -0.000075097 23 8 -0.000053532 0.000049893 -0.000075178 ------------------------------------------------------------------- Cartesian Forces: Max 0.015420617 RMS 0.004590796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012173161 RMS 0.001599425 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 --- -0.03320 0.00160 0.00223 0.00347 0.00504 Eigenvalues --- 0.00869 0.00889 0.00998 0.01167 0.01300 Eigenvalues --- 0.01529 0.01561 0.01819 0.01923 0.02031 Eigenvalues --- 0.02164 0.02445 0.02721 0.02867 0.03081 Eigenvalues --- 0.03485 0.03707 0.04432 0.04866 0.05063 Eigenvalues --- 0.05236 0.05401 0.05519 0.05687 0.06036 Eigenvalues --- 0.06437 0.06525 0.07467 0.07812 0.10171 Eigenvalues --- 0.10246 0.10380 0.10998 0.13276 0.17011 Eigenvalues --- 0.22128 0.22549 0.22802 0.23281 0.23524 Eigenvalues --- 0.23963 0.24736 0.25107 0.25510 0.26273 Eigenvalues --- 0.26574 0.26897 0.27702 0.29177 0.30691 Eigenvalues --- 0.32020 0.33135 0.34491 0.36101 0.40167 Eigenvalues --- 0.51619 0.53497 0.61284 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.50177 -0.48286 0.23131 -0.22891 -0.21152 D60 D67 D71 R10 R5 1 0.20421 -0.18169 0.17897 -0.14261 -0.14146 RFO step: Lambda0=8.473484680D-03 Lambda=-2.41037799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02874045 RMS(Int)= 0.00171280 Iteration 2 RMS(Cart)= 0.00133572 RMS(Int)= 0.00095567 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00095567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59050 0.00053 0.00000 0.03633 0.03650 2.62700 R2 2.70004 0.00127 0.00000 -0.04282 -0.04243 2.65760 R3 2.05119 -0.00001 0.00000 -0.00042 -0.00042 2.05076 R4 4.15740 0.01217 0.00000 -0.16179 -0.16261 3.99479 R5 4.37905 0.00580 0.00000 0.06876 0.06873 4.44779 R6 2.06039 0.00007 0.00000 -0.00076 -0.00076 2.05963 R7 2.84675 0.00014 0.00000 0.00377 0.00370 2.85045 R8 2.59050 0.00058 0.00000 0.03606 0.03625 2.62675 R9 4.15740 0.01154 0.00000 -0.15581 -0.15690 4.00050 R10 4.37906 0.00572 0.00000 0.06754 0.06756 4.44662 R11 2.06040 0.00007 0.00000 -0.00085 -0.00085 2.05955 R12 2.84675 0.00049 0.00000 0.00369 0.00382 2.85057 R13 2.05119 -0.00001 0.00000 -0.00038 -0.00038 2.05081 R14 2.02510 -0.00109 0.00000 0.00116 0.00219 2.02729 R15 2.60673 -0.00194 0.00000 0.03914 0.03949 2.64622 R16 2.66923 -0.00013 0.00000 0.00169 0.00201 2.67125 R17 2.02510 -0.00115 0.00000 0.00106 0.00196 2.02707 R18 2.66923 -0.00065 0.00000 0.00118 0.00117 2.67041 R19 2.09474 0.00151 0.00000 0.00034 0.00066 2.09539 R20 2.09953 -0.00009 0.00000 -0.00225 -0.00225 2.09728 R21 2.91022 0.00097 0.00000 0.00187 0.00188 2.91210 R22 4.33192 0.00209 0.00000 -0.03297 -0.03228 4.29964 R23 2.09474 0.00010 0.00000 -0.00027 -0.00027 2.09447 R24 2.09954 -0.00009 0.00000 -0.00209 -0.00209 2.09745 R25 2.07356 0.00104 0.00000 0.00115 0.00147 2.07503 R26 2.07523 0.00001 0.00000 0.00026 0.00026 2.07549 R27 2.74707 -0.00026 0.00000 -0.00322 -0.00377 2.74330 R28 2.74707 -0.00115 0.00000 -0.00348 -0.00457 2.74250 A1 2.06383 0.00028 0.00000 -0.00886 -0.00968 2.05415 A2 2.12658 -0.00009 0.00000 -0.01173 -0.01132 2.11527 A3 2.07701 -0.00019 0.00000 0.02121 0.02160 2.09861 A4 1.65049 0.00021 0.00000 0.02859 0.02857 1.67906 A5 1.52914 0.00101 0.00000 0.02408 0.02571 1.55485 A6 2.11590 0.00029 0.00000 -0.00973 -0.01051 2.10540 A7 2.11695 -0.00037 0.00000 -0.02323 -0.02550 2.09146 A8 1.70248 -0.00009 0.00000 0.00759 0.00695 1.70942 A9 1.65946 -0.00051 0.00000 0.04972 0.05134 1.71080 A10 1.37394 0.00038 0.00000 0.00757 0.00811 1.38205 A11 2.11009 -0.00168 0.00000 0.05134 0.04985 2.15994 A12 1.99907 0.00021 0.00000 0.00366 0.00232 2.00140 A13 1.65049 0.00032 0.00000 0.02833 0.02840 1.67888 A14 1.52913 0.00090 0.00000 0.02567 0.02714 1.55628 A15 2.11590 0.00019 0.00000 -0.00976 -0.01053 2.10537 A16 2.11695 -0.00056 0.00000 -0.02242 -0.02471 2.09224 A17 1.70247 -0.00033 0.00000 0.00851 0.00774 1.71021 A18 1.65946 -0.00051 0.00000 0.04633 0.04784 1.70731 A19 1.37394 0.00027 0.00000 0.00718 0.00765 1.38159 A20 2.11010 -0.00157 0.00000 0.04719 0.04586 2.15595 A21 1.99907 0.00053 0.00000 0.00380 0.00278 2.00186 A22 2.06383 0.00033 0.00000 -0.00867 -0.00946 2.05436 A23 2.07701 -0.00018 0.00000 0.02112 0.02151 2.09852 A24 2.12658 -0.00017 0.00000 -0.01179 -0.01141 2.11517 A25 1.88193 -0.00023 0.00000 0.00126 0.00086 1.88279 A26 1.78137 0.00017 0.00000 0.00634 0.00605 1.78741 A27 2.34245 0.00141 0.00000 -0.03769 -0.04147 2.30098 A28 1.94461 -0.00030 0.00000 -0.00918 -0.01444 1.93017 A29 1.91398 0.00008 0.00000 -0.00837 -0.00898 1.90500 A30 1.88193 -0.00030 0.00000 0.00114 0.00069 1.88262 A31 1.78136 -0.00023 0.00000 0.00739 0.00697 1.78834 A32 2.34245 0.00118 0.00000 -0.03728 -0.04100 2.30145 A33 1.91398 0.00048 0.00000 -0.00801 -0.00836 1.90562 A34 1.94461 -0.00045 0.00000 -0.00867 -0.01381 1.93080 A35 1.92096 -0.00048 0.00000 -0.00294 -0.00266 1.91830 A36 1.87665 -0.00001 0.00000 0.00739 0.00755 1.88420 A37 1.97553 0.00045 0.00000 -0.01016 -0.01077 1.96476 A38 1.84430 0.00044 0.00000 0.00331 0.00336 1.84766 A39 1.93023 0.00009 0.00000 0.00152 0.00158 1.93181 A40 1.91074 -0.00049 0.00000 0.00204 0.00207 1.91280 A41 2.16811 0.00092 0.00000 -0.02847 -0.02892 2.13918 A42 1.97553 0.00031 0.00000 -0.01023 -0.01103 1.96450 A43 1.92096 -0.00034 0.00000 -0.00146 -0.00130 1.91966 A44 1.87665 0.00014 0.00000 0.00686 0.00716 1.88381 A45 1.93023 0.00006 0.00000 0.00132 0.00164 1.93187 A46 1.91074 -0.00023 0.00000 0.00229 0.00244 1.91318 A47 1.84430 0.00004 0.00000 0.00229 0.00215 1.84645 A48 2.02359 0.00055 0.00000 -0.00117 -0.00104 2.02255 A49 1.89696 -0.00042 0.00000 0.00023 0.00051 1.89747 A50 1.89696 -0.00056 0.00000 0.00105 0.00099 1.89795 A51 1.89018 0.00021 0.00000 -0.00103 -0.00099 1.88919 A52 1.89018 0.00001 0.00000 -0.00136 -0.00136 1.88882 A53 1.85930 0.00020 0.00000 0.00262 0.00217 1.86147 A54 1.77929 0.00178 0.00000 0.02745 0.02793 1.80721 A55 1.86867 -0.00049 0.00000 0.00650 0.00683 1.87550 A56 1.86867 -0.00027 0.00000 0.00660 0.00706 1.87573 D1 -1.16849 -0.00003 0.00000 0.01529 0.01443 -1.15406 D2 -1.62940 0.00092 0.00000 0.01644 0.01795 -1.61145 D3 -2.94317 -0.00011 0.00000 -0.00988 -0.00955 -2.95271 D4 0.55540 -0.00057 0.00000 0.08800 0.08739 0.64279 D5 1.78127 -0.00002 0.00000 0.02140 0.02046 1.80174 D6 1.32036 0.00093 0.00000 0.02255 0.02398 1.34435 D7 0.00660 -0.00010 0.00000 -0.00378 -0.00351 0.00308 D8 -2.77803 -0.00056 0.00000 0.09410 0.09342 -2.68460 D9 0.00000 0.00018 0.00000 -0.00048 -0.00038 -0.00039 D10 2.95533 0.00007 0.00000 0.00208 0.00208 2.95742 D11 -2.95534 0.00016 0.00000 -0.00282 -0.00270 -2.95803 D12 0.00000 0.00006 0.00000 -0.00026 -0.00023 -0.00023 D13 1.01875 -0.00052 0.00000 -0.00057 0.00012 1.01886 D14 3.03423 -0.00045 0.00000 -0.00655 -0.00684 3.02739 D15 -3.12881 -0.00020 0.00000 -0.00326 -0.00302 -3.13183 D16 -1.11332 -0.00013 0.00000 -0.00924 -0.00998 -1.12330 D17 -1.11090 -0.00010 0.00000 0.01113 0.01137 -1.09954 D18 0.90458 -0.00003 0.00000 0.00515 0.00441 0.90899 D19 -0.52974 0.00032 0.00000 -0.08450 -0.08390 -0.61364 D20 -2.69956 0.00028 0.00000 -0.07759 -0.07705 -2.77661 D21 1.58284 0.00033 0.00000 -0.08330 -0.08286 1.49998 D22 1.18916 0.00018 0.00000 -0.02363 -0.02391 1.16525 D23 -0.98066 0.00014 0.00000 -0.01672 -0.01706 -0.99772 D24 -2.98145 0.00019 0.00000 -0.02243 -0.02286 -3.00431 D25 1.35307 0.00006 0.00000 -0.02649 -0.02643 1.32664 D26 -0.81675 0.00002 0.00000 -0.01958 -0.01958 -0.83633 D27 -2.81754 0.00007 0.00000 -0.02529 -0.02538 -2.84292 D28 2.94653 -0.00013 0.00000 0.00941 0.00959 2.95612 D29 0.77671 -0.00017 0.00000 0.01631 0.01644 0.79315 D30 -1.22408 -0.00012 0.00000 0.01061 0.01064 -1.21345 D31 1.16849 0.00008 0.00000 -0.01718 -0.01635 1.15215 D32 -1.78127 0.00018 0.00000 -0.02351 -0.02254 -1.80381 D33 1.62940 -0.00092 0.00000 -0.01796 -0.01938 1.61002 D34 -1.32036 -0.00082 0.00000 -0.02429 -0.02557 -1.34593 D35 2.94317 -0.00007 0.00000 0.00891 0.00845 2.95162 D36 -0.00660 0.00003 0.00000 0.00258 0.00227 -0.00433 D37 -0.55540 0.00058 0.00000 -0.08586 -0.08527 -0.64067 D38 2.77802 0.00068 0.00000 -0.09218 -0.09146 2.68656 D39 -1.01875 0.00022 0.00000 0.00531 0.00451 -1.01425 D40 -3.03424 -0.00010 0.00000 0.01046 0.01042 -3.02382 D41 3.12880 0.00002 0.00000 0.00791 0.00754 3.13634 D42 1.11332 -0.00030 0.00000 0.01306 0.01345 1.12677 D43 1.11090 -0.00037 0.00000 -0.00613 -0.00671 1.10418 D44 -0.90459 -0.00069 0.00000 -0.00098 -0.00081 -0.90539 D45 2.69956 -0.00069 0.00000 0.07222 0.07143 2.77098 D46 -1.58283 -0.00042 0.00000 0.07866 0.07817 -1.50466 D47 0.52974 -0.00076 0.00000 0.07995 0.07918 0.60892 D48 0.98066 -0.00065 0.00000 0.01365 0.01359 0.99425 D49 2.98145 -0.00038 0.00000 0.02008 0.02033 3.00178 D50 -1.18916 -0.00072 0.00000 0.02137 0.02134 -1.16782 D51 0.81676 -0.00021 0.00000 0.01472 0.01458 0.83134 D52 2.81755 0.00006 0.00000 0.02115 0.02132 2.83887 D53 -1.35306 -0.00028 0.00000 0.02244 0.02233 -1.33073 D54 -0.77671 -0.00013 0.00000 -0.01880 -0.01917 -0.79587 D55 1.22409 0.00014 0.00000 -0.01237 -0.01243 1.21166 D56 -2.94652 -0.00020 0.00000 -0.01108 -0.01142 -2.95794 D57 0.00000 0.00020 0.00000 -0.00261 -0.00255 -0.00255 D58 -1.69169 0.00317 0.00000 -0.14521 -0.14387 -1.83556 D59 1.92630 0.00002 0.00000 0.00275 0.00192 1.92821 D60 1.69170 -0.00299 0.00000 0.14492 0.14360 1.83530 D61 0.00000 -0.00002 0.00000 0.00232 0.00228 0.00229 D62 -2.66520 -0.00317 0.00000 0.15028 0.14807 -2.51712 D63 -1.92629 0.00009 0.00000 -0.00664 -0.00574 -1.93204 D64 2.66520 0.00305 0.00000 -0.14924 -0.14706 2.51814 D65 0.00000 -0.00010 0.00000 -0.00128 -0.00127 -0.00127 D66 -1.98112 0.00022 0.00000 0.01995 0.02089 -1.96023 D67 2.79156 0.00287 0.00000 -0.10214 -0.10285 2.68871 D68 0.01082 0.00006 0.00000 0.02118 0.02124 0.03206 D69 1.98112 -0.00017 0.00000 -0.01742 -0.01839 1.96273 D70 -0.01082 0.00009 0.00000 -0.01916 -0.01923 -0.03005 D71 -2.79156 -0.00272 0.00000 0.10145 0.10217 -2.68940 D72 -1.76658 0.00028 0.00000 0.05608 0.05641 -1.71016 D73 2.49534 0.00029 0.00000 0.04708 0.04704 2.54238 D74 0.42918 0.00057 0.00000 0.04195 0.04179 0.47097 D75 0.00000 0.00027 0.00000 0.00270 0.00283 0.00283 D76 2.16476 0.00009 0.00000 -0.00581 -0.00574 2.15902 D77 -2.09320 0.00004 0.00000 -0.00091 -0.00072 -2.09392 D78 -2.16476 0.00050 0.00000 0.01295 0.01302 -2.15174 D79 0.00000 0.00033 0.00000 0.00444 0.00445 0.00445 D80 2.02522 0.00028 0.00000 0.00934 0.00948 2.03470 D81 2.09320 0.00021 0.00000 0.00685 0.00679 2.09999 D82 -2.02523 0.00003 0.00000 -0.00166 -0.00178 -2.02701 D83 0.00000 -0.00002 0.00000 0.00324 0.00324 0.00324 D84 1.22665 0.00022 0.00000 -0.02630 -0.02616 1.20049 D85 2.59803 0.00020 0.00000 -0.01237 -0.01234 2.58570 D86 -1.55203 0.00053 0.00000 -0.01437 -0.01397 -1.56600 D87 0.46490 0.00024 0.00000 -0.01058 -0.01059 0.45431 D88 2.02412 -0.00077 0.00000 -0.02947 -0.02989 1.99423 D89 -2.04691 -0.00022 0.00000 -0.03146 -0.03151 -2.07842 D90 -0.01704 -0.00001 0.00000 -0.03221 -0.03246 -0.04951 D91 -2.02412 0.00062 0.00000 0.02927 0.02946 -1.99466 D92 2.04691 0.00030 0.00000 0.03094 0.03100 2.07791 D93 0.01704 -0.00005 0.00000 0.03146 0.03171 0.04875 Item Value Threshold Converged? Maximum Force 0.012173 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.118150 0.001800 NO RMS Displacement 0.029145 0.001200 NO Predicted change in Energy= 3.784802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024268 0.703694 -0.687488 2 6 0 1.076527 1.348750 0.098770 3 6 0 1.079896 -1.349937 0.098942 4 6 0 2.025764 -0.702648 -0.687504 5 1 0 2.623317 1.250906 -1.408178 6 1 0 2.625855 -1.248494 -1.408400 7 6 0 -0.610095 0.699906 -0.998087 8 1 0 -0.365781 1.414487 -1.760040 9 6 0 -0.611098 -0.700414 -0.996607 10 1 0 -0.366198 -1.417251 -1.756083 11 1 0 0.919094 -2.423618 0.003245 12 1 0 0.913988 2.422292 0.003913 13 6 0 0.692234 -0.771352 1.437000 14 1 0 -0.298334 -1.162991 1.745067 15 1 0 1.414254 -1.143953 2.193034 16 6 0 0.692456 0.769665 1.437574 17 1 0 -0.296160 1.161244 1.750196 18 1 0 1.416985 1.141918 2.191503 19 6 0 -2.355937 0.001578 0.344008 20 1 0 -2.227031 0.003418 1.434472 21 1 0 -3.393514 0.000789 -0.016137 22 8 0 -1.684746 1.165186 -0.206380 23 8 0 -1.684837 -1.163158 -0.202972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390148 0.000000 3 C 2.393263 2.698690 0.000000 4 C 1.406342 2.393222 1.390017 0.000000 5 H 1.085217 2.161718 3.379045 2.166291 0.000000 6 H 2.166254 3.379002 2.161563 1.085241 2.499402 7 C 2.652613 2.113951 2.874265 3.001895 3.305561 8 H 2.714392 2.353667 3.631506 3.369284 3.014178 9 C 3.002037 2.871760 2.116972 2.654918 3.799801 10 H 3.369663 3.629421 2.353048 2.715511 4.022102 11 H 3.388008 3.776860 1.089865 2.159534 4.289361 12 H 2.159707 1.089912 3.777071 3.388119 2.507578 13 C 2.909213 2.536410 1.508457 2.509290 3.989192 14 H 3.846598 3.302936 2.155040 3.395696 4.930102 15 H 3.476108 3.273160 2.130598 2.977616 4.490648 16 C 2.508778 1.508393 2.536683 2.908844 3.472482 17 H 3.396474 2.155606 3.305481 3.848091 4.301943 18 H 2.974798 2.130311 3.271358 3.472999 3.798003 19 C 4.554465 3.695515 3.700217 4.556233 5.424385 20 H 4.802774 3.808874 3.814575 4.804954 5.758712 21 H 5.504284 4.670275 4.674303 5.505827 6.301018 22 O 3.768451 2.784141 3.749975 4.181886 4.473374 23 O 4.180592 3.745112 2.787434 3.770332 5.083348 6 7 8 9 10 6 H 0.000000 7 C 3.799473 0.000000 8 H 4.020572 1.072795 0.000000 9 C 3.308751 1.400321 2.261817 0.000000 10 H 3.016910 2.261945 2.831741 1.072677 0.000000 11 H 2.507327 3.619044 4.414875 2.512095 2.399997 12 H 4.289496 2.508674 2.401043 3.616382 4.413451 13 C 3.473161 3.128947 4.014767 2.761548 3.425382 14 H 4.301458 3.330537 4.351290 2.797960 3.511026 15 H 3.801214 4.204885 5.033978 3.804286 4.340533 16 C 3.988805 2.762961 3.429344 3.128198 4.012829 17 H 4.931707 2.804362 3.520048 3.333149 4.352876 18 H 4.487175 3.804985 4.343644 4.203731 5.031155 19 C 5.426957 2.310161 3.222430 2.309655 3.222191 20 H 5.761919 3.002819 3.957307 3.002793 3.957353 21 H 6.303325 3.033218 3.769206 3.032301 3.768673 22 O 5.084485 1.413563 2.053212 2.292955 3.287724 23 O 4.476874 2.293095 3.287647 1.413119 2.053174 11 12 13 14 15 11 H 0.000000 12 H 4.845912 0.000000 13 C 2.199340 3.507460 0.000000 14 H 2.470881 4.166005 1.108834 0.000000 15 H 2.584163 4.214335 1.109834 1.770309 0.000000 16 C 3.507951 2.199008 1.541017 2.193485 2.180286 17 H 4.168922 2.470669 2.193158 2.324242 2.904403 18 H 4.213005 2.584166 2.180629 2.907616 2.285873 19 C 4.089441 4.082638 3.329175 2.748258 4.352641 20 H 4.223390 4.214671 3.020329 2.275270 3.892407 21 H 4.947395 4.941523 4.404674 3.746514 5.413456 22 O 4.438855 2.894470 3.478637 3.339266 4.548968 23 O 2.900300 4.433074 2.914359 2.391077 3.917344 16 17 18 19 20 16 C 0.000000 17 H 1.108344 0.000000 18 H 1.109920 1.769178 0.000000 19 C 3.328445 2.750432 4.352994 0.000000 20 H 3.018368 2.273435 3.892060 1.098059 0.000000 21 H 4.404497 3.749692 5.414494 1.098303 1.861439 22 O 2.917210 2.399245 3.920602 1.451692 2.082348 23 O 3.475445 3.338583 4.546228 1.451266 2.082330 21 22 23 21 H 0.000000 22 O 2.076511 0.000000 23 O 2.075875 2.328347 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020077 0.707918 -0.691689 2 6 0 1.074484 1.349256 0.100177 3 6 0 1.080326 -1.349411 0.090599 4 6 0 2.022861 -0.698412 -0.696786 5 1 0 2.616117 1.258282 -1.412476 6 1 0 2.620943 -1.241098 -1.421725 7 6 0 -0.615345 0.702804 -0.993151 8 1 0 -0.374335 1.420354 -1.753365 9 6 0 -0.615060 -0.697512 -0.996721 10 1 0 -0.372145 -1.411379 -1.759625 11 1 0 0.920176 -2.422888 -0.008413 12 1 0 0.910633 2.422980 0.009759 13 6 0 0.696787 -0.776014 1.432074 14 1 0 -0.292346 -1.169681 1.742163 15 1 0 1.421770 -1.150668 2.184247 16 6 0 0.695598 0.764990 1.438209 17 1 0 -0.292283 1.154522 1.755671 18 1 0 1.422402 1.135195 2.190956 19 6 0 -2.355872 -0.001979 0.352468 20 1 0 -2.223179 -0.003951 1.442478 21 1 0 -3.394693 -0.002433 -0.004072 22 8 0 -1.687664 1.164228 -0.196045 23 8 0 -1.685610 -1.164112 -0.201038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9064753 1.1066469 1.0309378 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 383.9813913822 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001749 -0.000273 -0.000423 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.571157605822E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9998 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 0.004739316 -0.008884140 -0.004963680 2 6 -0.009810794 0.002052966 0.001016684 3 6 -0.009799358 -0.001922765 0.001127125 4 6 0.004654129 0.008864812 -0.004927286 5 1 0.000591505 -0.000000173 0.000387133 6 1 0.000599750 0.000001636 0.000391558 7 6 0.005204956 0.010002469 0.004132954 8 1 -0.000156645 -0.000025964 -0.001763933 9 6 0.005391970 -0.009987580 0.003857490 10 1 -0.000183105 -0.000001691 -0.001784207 11 1 0.000321022 -0.000343442 0.000242238 12 1 0.000332645 0.000372143 0.000217154 13 6 0.000353493 -0.000047801 0.000662970 14 1 0.000213262 0.000127331 -0.000062195 15 1 -0.000109347 0.000006505 0.000180361 16 6 0.000426347 -0.000080716 0.000701756 17 1 -0.000000363 -0.000064489 -0.000128402 18 1 -0.000063666 -0.000060118 0.000166045 19 6 -0.000207294 0.000206671 0.000594730 20 1 -0.000065242 -0.000010329 -0.000194608 21 1 0.000012090 0.000034168 0.000023233 22 8 -0.001245350 -0.000010141 0.000079096 23 8 -0.001199320 -0.000229355 0.000043786 ------------------------------------------------------------------- Cartesian Forces: Max 0.010002469 RMS 0.003305382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007971902 RMS 0.001228007 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 --- -0.06203 0.00160 0.00230 0.00349 0.00504 Eigenvalues --- 0.00869 0.00920 0.01005 0.01205 0.01315 Eigenvalues --- 0.01535 0.01669 0.01818 0.01929 0.02030 Eigenvalues --- 0.02162 0.02447 0.02740 0.02868 0.03089 Eigenvalues --- 0.03661 0.03872 0.04477 0.04859 0.05050 Eigenvalues --- 0.05222 0.05386 0.05504 0.05681 0.06014 Eigenvalues --- 0.06436 0.06523 0.07470 0.07801 0.10161 Eigenvalues --- 0.10239 0.10369 0.10981 0.13263 0.16995 Eigenvalues --- 0.22107 0.22510 0.22769 0.23265 0.23497 Eigenvalues --- 0.23943 0.24730 0.25106 0.25506 0.26267 Eigenvalues --- 0.26568 0.26893 0.27699 0.29150 0.30674 Eigenvalues --- 0.32014 0.33120 0.34433 0.35924 0.40075 Eigenvalues --- 0.51611 0.53468 0.60870 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.50289 -0.48463 0.22378 -0.22158 -0.20313 D60 D67 D71 R5 R10 1 0.19650 -0.18838 0.18499 -0.12994 -0.12962 RFO step: Lambda0=1.361085208D-03 Lambda=-6.06274279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01027978 RMS(Int)= 0.00011689 Iteration 2 RMS(Cart)= 0.00011048 RMS(Int)= 0.00006772 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62700 0.00797 0.00000 -0.00044 -0.00041 2.62659 R2 2.65760 -0.00505 0.00000 0.00058 0.00064 2.65824 R3 2.05076 0.00007 0.00000 0.00033 0.00033 2.05110 R4 3.99479 -0.00394 0.00000 0.06933 0.06939 4.06418 R5 4.44779 -0.00083 0.00000 0.01284 0.01272 4.46050 R6 2.05963 0.00030 0.00000 -0.00053 -0.00053 2.05911 R7 2.85045 0.00075 0.00000 -0.00177 -0.00176 2.84869 R8 2.62675 0.00795 0.00000 -0.00039 -0.00036 2.62639 R9 4.00050 -0.00387 0.00000 0.06639 0.06640 4.06690 R10 4.44662 -0.00079 0.00000 0.01551 0.01541 4.46202 R11 2.05955 0.00027 0.00000 -0.00051 -0.00051 2.05904 R12 2.85057 0.00070 0.00000 -0.00213 -0.00210 2.84847 R13 2.05081 0.00007 0.00000 0.00033 0.00033 2.05113 R14 2.02729 0.00133 0.00000 0.00123 0.00129 2.02858 R15 2.64622 0.00707 0.00000 -0.00056 -0.00062 2.64560 R16 2.67125 0.00075 0.00000 -0.00225 -0.00224 2.66900 R17 2.02707 0.00131 0.00000 0.00135 0.00140 2.02846 R18 2.67041 0.00087 0.00000 -0.00145 -0.00148 2.66893 R19 2.09539 -0.00032 0.00000 -0.00055 -0.00051 2.09489 R20 2.09728 0.00005 0.00000 0.00057 0.00057 2.09786 R21 2.91210 0.00014 0.00000 -0.00017 -0.00015 2.91195 R22 4.29964 -0.00015 0.00000 0.00544 0.00551 4.30515 R23 2.09447 -0.00006 0.00000 0.00052 0.00052 2.09498 R24 2.09745 0.00005 0.00000 0.00043 0.00043 2.09787 R25 2.07503 -0.00037 0.00000 -0.00098 -0.00097 2.07406 R26 2.07549 -0.00002 0.00000 -0.00019 -0.00019 2.07530 R27 2.74330 0.00100 0.00000 0.00139 0.00138 2.74468 R28 2.74250 0.00132 0.00000 0.00254 0.00247 2.74497 A1 2.05415 -0.00005 0.00000 0.00559 0.00547 2.05962 A2 2.11527 0.00019 0.00000 -0.00070 -0.00069 2.11457 A3 2.09861 -0.00005 0.00000 -0.00240 -0.00239 2.09623 A4 1.67906 0.00028 0.00000 -0.01160 -0.01156 1.66749 A5 1.55485 -0.00017 0.00000 -0.01357 -0.01346 1.54139 A6 2.10540 0.00020 0.00000 0.00138 0.00135 2.10674 A7 2.09146 -0.00037 0.00000 0.00784 0.00750 2.09895 A8 1.70942 -0.00004 0.00000 0.00364 0.00359 1.71302 A9 1.71080 0.00012 0.00000 -0.01782 -0.01767 1.69312 A10 1.38205 -0.00002 0.00000 0.00692 0.00694 1.38898 A11 2.15994 0.00068 0.00000 -0.01788 -0.01793 2.14201 A12 2.00140 0.00001 0.00000 0.00201 0.00199 2.00338 A13 1.67888 0.00024 0.00000 -0.01187 -0.01183 1.66706 A14 1.55628 -0.00020 0.00000 -0.01512 -0.01502 1.54125 A15 2.10537 0.00020 0.00000 0.00150 0.00146 2.10683 A16 2.09224 -0.00031 0.00000 0.00738 0.00706 2.09930 A17 1.71021 -0.00003 0.00000 0.00263 0.00258 1.71279 A18 1.70731 0.00017 0.00000 -0.01485 -0.01473 1.69258 A19 1.38159 -0.00001 0.00000 0.00715 0.00716 1.38875 A20 2.15595 0.00072 0.00000 -0.01474 -0.01478 2.14118 A21 2.00186 -0.00006 0.00000 0.00158 0.00158 2.00344 A22 2.05436 0.00000 0.00000 0.00551 0.00539 2.05976 A23 2.09852 -0.00009 0.00000 -0.00241 -0.00240 2.09612 A24 2.11517 0.00017 0.00000 -0.00062 -0.00061 2.11456 A25 1.88279 -0.00033 0.00000 -0.00170 -0.00173 1.88106 A26 1.78741 0.00075 0.00000 0.00585 0.00580 1.79321 A27 2.30098 -0.00101 0.00000 0.00155 0.00122 2.30220 A28 1.93017 0.00101 0.00000 0.01242 0.01235 1.94251 A29 1.90500 -0.00077 0.00000 0.00141 0.00140 1.90640 A30 1.88262 -0.00031 0.00000 -0.00226 -0.00228 1.88034 A31 1.78834 0.00075 0.00000 0.00486 0.00479 1.79313 A32 2.30145 -0.00096 0.00000 0.00166 0.00136 2.30281 A33 1.90562 -0.00084 0.00000 0.00080 0.00081 1.90643 A34 1.93080 0.00103 0.00000 0.01189 0.01182 1.94262 A35 1.91830 -0.00004 0.00000 -0.00066 -0.00060 1.91770 A36 1.88420 0.00003 0.00000 -0.00053 -0.00052 1.88368 A37 1.96476 0.00022 0.00000 0.00509 0.00500 1.96976 A38 1.84766 -0.00004 0.00000 -0.00169 -0.00170 1.84596 A39 1.93181 -0.00007 0.00000 -0.00200 -0.00197 1.92984 A40 1.91280 -0.00010 0.00000 -0.00059 -0.00060 1.91220 A41 2.13918 -0.00007 0.00000 0.01125 0.01122 2.15041 A42 1.96450 0.00037 0.00000 0.00543 0.00534 1.96984 A43 1.91966 -0.00016 0.00000 -0.00179 -0.00176 1.91790 A44 1.88381 0.00001 0.00000 -0.00034 -0.00031 1.88349 A45 1.93187 -0.00007 0.00000 -0.00215 -0.00209 1.92978 A46 1.91318 -0.00023 0.00000 -0.00107 -0.00108 1.91211 A47 1.84645 0.00006 0.00000 -0.00041 -0.00043 1.84602 A48 2.02255 0.00008 0.00000 0.00018 0.00020 2.02275 A49 1.89747 -0.00021 0.00000 0.00047 0.00046 1.89793 A50 1.89795 -0.00018 0.00000 0.00007 0.00005 1.89800 A51 1.88919 -0.00033 0.00000 -0.00075 -0.00074 1.88845 A52 1.88882 -0.00029 0.00000 -0.00034 -0.00034 1.88848 A53 1.86147 0.00103 0.00000 0.00038 0.00038 1.86186 A54 1.80721 -0.00029 0.00000 0.00078 0.00085 1.80806 A55 1.87550 0.00033 0.00000 -0.00131 -0.00133 1.87417 A56 1.87573 0.00024 0.00000 -0.00161 -0.00161 1.87412 D1 -1.15406 -0.00022 0.00000 -0.00681 -0.00690 -1.16096 D2 -1.61145 -0.00056 0.00000 -0.00454 -0.00453 -1.61598 D3 -2.95271 -0.00040 0.00000 -0.00413 -0.00418 -2.95689 D4 0.64279 -0.00001 0.00000 -0.03301 -0.03309 0.60970 D5 1.80174 0.00025 0.00000 0.00806 0.00802 1.80976 D6 1.34435 -0.00009 0.00000 0.01033 0.01039 1.35474 D7 0.00308 0.00007 0.00000 0.01074 0.01074 0.01382 D8 -2.68460 0.00046 0.00000 -0.01814 -0.01817 -2.70278 D9 -0.00039 -0.00002 0.00000 0.00005 0.00005 -0.00033 D10 2.95742 0.00048 0.00000 0.01493 0.01496 2.97237 D11 -2.95803 -0.00052 0.00000 -0.01485 -0.01487 -2.97291 D12 -0.00023 -0.00001 0.00000 0.00003 0.00003 -0.00020 D13 1.01886 0.00000 0.00000 -0.00244 -0.00239 1.01647 D14 3.02739 -0.00065 0.00000 0.00116 0.00116 3.02855 D15 -3.13183 0.00027 0.00000 -0.00294 -0.00292 -3.13475 D16 -1.12330 -0.00038 0.00000 0.00067 0.00063 -1.12267 D17 -1.09954 0.00029 0.00000 -0.00406 -0.00403 -1.10357 D18 0.90899 -0.00036 0.00000 -0.00045 -0.00048 0.90851 D19 -0.61364 -0.00008 0.00000 0.03268 0.03274 -0.58090 D20 -2.77661 -0.00013 0.00000 0.03291 0.03295 -2.74366 D21 1.49998 -0.00013 0.00000 0.03453 0.03455 1.53453 D22 1.16525 0.00022 0.00000 0.01007 0.01006 1.17531 D23 -0.99772 0.00017 0.00000 0.01030 0.01026 -0.98746 D24 -3.00431 0.00018 0.00000 0.01191 0.01186 -2.99245 D25 1.32664 -0.00009 0.00000 0.00424 0.00435 1.33098 D26 -0.83633 -0.00014 0.00000 0.00447 0.00455 -0.83178 D27 -2.84292 -0.00013 0.00000 0.00609 0.00615 -2.83677 D28 2.95612 0.00024 0.00000 0.00572 0.00573 2.96184 D29 0.79315 0.00019 0.00000 0.00595 0.00593 0.79908 D30 -1.21345 0.00019 0.00000 0.00756 0.00753 -1.20592 D31 1.15215 0.00023 0.00000 0.00859 0.00867 1.16081 D32 -1.80381 -0.00025 0.00000 -0.00625 -0.00621 -1.81002 D33 1.61002 0.00057 0.00000 0.00567 0.00567 1.61569 D34 -1.34593 0.00009 0.00000 -0.00917 -0.00921 -1.35514 D35 2.95162 0.00040 0.00000 0.00458 0.00461 2.95623 D36 -0.00433 -0.00008 0.00000 -0.01026 -0.01027 -0.01461 D37 -0.64067 -0.00004 0.00000 0.03159 0.03167 -0.60900 D38 2.68656 -0.00052 0.00000 0.01675 0.01679 2.70335 D39 -1.01425 -0.00004 0.00000 -0.00201 -0.00207 -1.01632 D40 -3.02382 0.00068 0.00000 -0.00424 -0.00427 -3.02809 D41 3.13634 -0.00030 0.00000 -0.00134 -0.00138 3.13496 D42 1.12677 0.00043 0.00000 -0.00358 -0.00358 1.12318 D43 1.10418 -0.00026 0.00000 -0.00023 -0.00029 1.10389 D44 -0.90539 0.00046 0.00000 -0.00246 -0.00249 -0.90789 D45 2.77098 0.00017 0.00000 -0.02838 -0.02844 2.74255 D46 -1.50466 0.00011 0.00000 -0.03103 -0.03105 -1.53572 D47 0.60892 0.00014 0.00000 -0.02893 -0.02901 0.57991 D48 0.99425 -0.00014 0.00000 -0.00712 -0.00713 0.98712 D49 3.00178 -0.00019 0.00000 -0.00977 -0.00975 2.99203 D50 -1.16782 -0.00016 0.00000 -0.00767 -0.00770 -1.17552 D51 0.83134 0.00012 0.00000 0.00002 -0.00007 0.83127 D52 2.83887 0.00007 0.00000 -0.00263 -0.00269 2.83619 D53 -1.33073 0.00010 0.00000 -0.00053 -0.00064 -1.33137 D54 -0.79587 -0.00017 0.00000 -0.00302 -0.00303 -0.79890 D55 1.21166 -0.00023 0.00000 -0.00567 -0.00565 1.20601 D56 -2.95794 -0.00020 0.00000 -0.00357 -0.00360 -2.96154 D57 -0.00255 0.00003 0.00000 0.00246 0.00246 -0.00009 D58 -1.83556 -0.00078 0.00000 0.03919 0.03910 -1.79646 D59 1.92821 0.00035 0.00000 0.00736 0.00728 1.93549 D60 1.83530 0.00079 0.00000 -0.03804 -0.03795 1.79735 D61 0.00229 -0.00001 0.00000 -0.00132 -0.00131 0.00098 D62 -2.51712 0.00111 0.00000 -0.03314 -0.03314 -2.55026 D63 -1.93204 -0.00031 0.00000 -0.00416 -0.00408 -1.93612 D64 2.51814 -0.00111 0.00000 0.03256 0.03256 2.55070 D65 -0.00127 0.00001 0.00000 0.00074 0.00074 -0.00054 D66 -1.96023 0.00043 0.00000 0.00153 0.00159 -1.95864 D67 2.68871 -0.00136 0.00000 0.02596 0.02601 2.71473 D68 0.03206 0.00012 0.00000 0.00298 0.00298 0.03504 D69 1.96273 -0.00045 0.00000 -0.00405 -0.00409 1.95865 D70 -0.03005 -0.00012 0.00000 -0.00414 -0.00414 -0.03419 D71 -2.68940 0.00135 0.00000 -0.02581 -0.02585 -2.71524 D72 -1.71016 -0.00020 0.00000 -0.01586 -0.01585 -1.72602 D73 2.54238 -0.00019 0.00000 -0.01399 -0.01402 2.52836 D74 0.47097 -0.00001 0.00000 -0.01123 -0.01127 0.45969 D75 0.00283 -0.00003 0.00000 -0.00228 -0.00227 0.00055 D76 2.15902 -0.00002 0.00000 -0.00228 -0.00225 2.15676 D77 -2.09392 -0.00012 0.00000 -0.00467 -0.00463 -2.09855 D78 -2.15174 -0.00008 0.00000 -0.00362 -0.00364 -2.15538 D79 0.00445 -0.00007 0.00000 -0.00361 -0.00363 0.00083 D80 2.03470 -0.00017 0.00000 -0.00601 -0.00600 2.02870 D81 2.09999 0.00007 0.00000 -0.00004 -0.00007 2.09992 D82 -2.02701 0.00008 0.00000 -0.00003 -0.00005 -2.02706 D83 0.00324 -0.00002 0.00000 -0.00242 -0.00243 0.00081 D84 1.20049 -0.00019 0.00000 0.01029 0.01030 1.21078 D85 2.58570 0.00002 0.00000 0.00426 0.00428 2.58997 D86 -1.56600 -0.00053 0.00000 0.00377 0.00381 -1.56219 D87 0.45431 0.00048 0.00000 0.00452 0.00454 0.45885 D88 1.99423 0.00000 0.00000 -0.00488 -0.00491 1.98932 D89 -2.07842 -0.00026 0.00000 -0.00485 -0.00485 -2.08327 D90 -0.04951 -0.00024 0.00000 -0.00541 -0.00541 -0.05492 D91 -1.99466 0.00002 0.00000 0.00506 0.00507 -1.98959 D92 2.07791 0.00024 0.00000 0.00501 0.00502 2.08293 D93 0.04875 0.00024 0.00000 0.00585 0.00584 0.05460 Item Value Threshold Converged? Maximum Force 0.007972 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.048909 0.001800 NO RMS Displacement 0.010280 0.001200 NO Predicted change in Energy= 3.892059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026587 0.703405 -0.694918 2 6 0 1.096968 1.355977 0.106245 3 6 0 1.097913 -1.356210 0.106656 4 6 0 2.026869 -0.703276 -0.694802 5 1 0 2.624439 1.247881 -1.418932 6 1 0 2.624839 -1.247543 -1.418907 7 6 0 -0.627024 0.699983 -0.999606 8 1 0 -0.357617 1.417023 -1.751692 9 6 0 -0.627391 -0.700007 -0.999829 10 1 0 -0.357788 -1.417395 -1.751423 11 1 0 0.940825 -2.430470 0.014421 12 1 0 0.939870 2.430292 0.014236 13 6 0 0.696315 -0.770631 1.436282 14 1 0 -0.297638 -1.160227 1.734928 15 1 0 1.408576 -1.142224 2.202447 16 6 0 0.696187 0.770305 1.436206 17 1 0 -0.297654 1.159718 1.735656 18 1 0 1.409037 1.141991 2.201791 19 6 0 -2.368846 0.000311 0.344454 20 1 0 -2.234714 0.000455 1.433774 21 1 0 -3.407991 0.000392 -0.010829 22 8 0 -1.700354 1.165290 -0.208242 23 8 0 -1.700500 -1.165024 -0.208067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389930 0.000000 3 C 2.397283 2.712188 0.000000 4 C 1.406681 2.397273 1.389826 0.000000 5 H 1.085393 2.161254 3.382157 2.165287 0.000000 6 H 2.165239 3.382129 2.161169 1.085413 2.495424 7 C 2.671048 2.150670 2.902956 3.017481 3.323859 8 H 2.703786 2.360397 3.641819 3.361318 3.005328 9 C 3.017637 2.902393 2.152111 2.671731 3.813700 10 H 3.361434 3.641269 2.361200 2.704256 4.013468 11 H 3.391639 3.790778 1.089596 2.160021 4.291774 12 H 2.160091 1.089631 3.790925 3.391689 2.507955 13 C 2.912802 2.540076 1.507345 2.513251 3.993031 14 H 3.844385 3.305877 2.153426 3.393483 4.927916 15 H 3.490416 3.276000 2.129470 2.994831 4.506141 16 C 2.513191 1.507460 2.539912 2.912619 3.478225 17 H 3.393819 2.153710 3.306228 3.844643 4.300910 18 H 2.994102 2.129434 3.275270 3.489553 3.820739 19 C 4.571046 3.729134 3.730297 4.571367 5.440483 20 H 4.814993 3.834042 3.835125 4.815305 5.771080 21 H 5.522395 4.705951 4.707159 5.522741 6.318955 22 O 3.786857 2.821396 3.779871 4.197675 4.491818 23 O 4.197527 3.778898 2.822538 3.787269 5.098373 6 7 8 9 10 6 H 0.000000 7 C 3.813566 0.000000 8 H 4.013191 1.073480 0.000000 9 C 3.324517 1.399991 2.262719 0.000000 10 H 3.005908 2.262964 2.834418 1.073417 0.000000 11 H 2.507917 3.645016 4.428128 2.546077 2.414731 12 H 4.291793 2.544995 2.414268 3.644641 4.427885 13 C 3.478326 3.138070 4.007466 2.773413 3.419196 14 H 4.300601 3.323636 4.336166 2.792746 3.496340 15 H 3.821595 4.217884 5.030349 3.820378 4.339223 16 C 3.992878 2.772908 3.419276 3.138143 4.007228 17 H 4.928198 2.793117 3.497342 3.324182 4.336456 18 H 4.505274 3.819667 4.338979 4.217862 5.029913 19 C 5.440907 2.308675 3.232018 2.308725 3.232173 20 H 5.771528 2.999224 3.959464 2.999427 3.959625 21 H 6.319419 3.033296 3.787114 3.033220 3.787285 22 O 5.098506 1.412376 2.061201 2.292858 3.294564 23 O 4.492382 2.292845 3.294402 1.412336 2.061193 11 12 13 14 15 11 H 0.000000 12 H 4.860762 0.000000 13 C 2.199213 3.511046 0.000000 14 H 2.471326 4.169417 1.108566 0.000000 15 H 2.581826 4.215546 1.110138 1.769200 0.000000 16 C 3.510881 2.199304 1.540936 2.191775 2.179998 17 H 4.169644 2.471662 2.191768 2.319945 2.903111 18 H 4.215007 2.581711 2.179931 2.903603 2.284215 19 C 4.119653 4.118428 3.343898 2.751393 4.361931 20 H 4.243585 4.242308 3.030761 2.278188 3.894886 21 H 4.982162 4.980858 4.419722 3.750867 5.422498 22 O 4.467091 2.936070 3.492317 3.339394 4.560866 23 O 2.937253 4.466237 2.933284 2.396513 3.934140 16 17 18 19 20 16 C 0.000000 17 H 1.108618 0.000000 18 H 1.110146 1.769291 0.000000 19 C 3.343537 2.751273 4.361827 0.000000 20 H 3.030323 2.277548 3.894852 1.097547 0.000000 21 H 4.419385 3.750793 5.422426 1.098203 1.861037 22 O 2.933196 2.397153 3.934097 1.452422 2.082931 23 O 3.491883 3.339231 4.560587 1.452574 2.083115 21 22 23 21 H 0.000000 22 O 2.076532 0.000000 23 O 2.076685 2.330314 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024051 0.704210 -0.704003 2 6 0 1.098573 1.356108 0.102486 3 6 0 1.100034 -1.356079 0.101210 4 6 0 2.024600 -0.702470 -0.704761 5 1 0 2.617949 1.249250 -1.430842 6 1 0 2.618822 -1.246174 -1.432366 7 6 0 -0.631139 0.700466 -0.994607 8 1 0 -0.365863 1.418024 -1.747668 9 6 0 -0.631241 -0.699524 -0.995696 10 1 0 -0.365496 -1.416394 -1.749155 11 1 0 0.942662 -2.430312 0.009145 12 1 0 0.940786 2.430449 0.011978 13 6 0 0.705387 -0.771401 1.433312 14 1 0 -0.286894 -1.161373 1.736986 15 1 0 1.421774 -1.143331 2.195456 16 6 0 0.704967 0.769535 1.434192 17 1 0 -0.287345 1.158571 1.739153 18 1 0 1.421799 1.140884 2.196213 19 6 0 -2.365671 -0.000373 0.358243 20 1 0 -2.225760 -0.000878 1.446836 21 1 0 -3.406687 -0.000273 0.008479 22 8 0 -1.700342 1.165077 -0.197271 23 8 0 -1.700046 -1.165237 -0.198539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998479 1.0952425 1.0206039 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 383.2132393281 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001444 -0.001365 0.000329 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.545783855745E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.000726314 0.001936921 0.000786078 2 6 0.002247932 -0.000099345 0.000478285 3 6 0.002219108 0.000058650 0.000433671 4 6 -0.000696484 -0.001923690 0.000765957 5 1 -0.000115463 -0.000003507 -0.000109890 6 1 -0.000114226 0.000001463 -0.000107269 7 6 -0.001558749 -0.001804807 -0.001158879 8 1 0.000057882 0.000044614 0.000301919 9 6 -0.001574772 0.001813588 -0.001071746 10 1 0.000078329 -0.000037444 0.000307163 11 1 -0.000132756 0.000096507 -0.000104800 12 1 -0.000144791 -0.000110905 -0.000107328 13 6 -0.000117315 0.000020832 -0.000200113 14 1 -0.000044678 -0.000011432 0.000053610 15 1 0.000020274 -0.000014870 -0.000030715 16 6 -0.000122096 0.000006140 -0.000195052 17 1 -0.000007372 0.000007823 0.000030477 18 1 0.000012365 0.000019822 -0.000027512 19 6 0.000045913 -0.000034766 0.000005603 20 1 0.000029556 -0.000013087 -0.000018524 21 1 -0.000010451 -0.000006577 0.000009726 22 8 0.000337098 0.000017490 -0.000024094 23 8 0.000317012 0.000036580 -0.000016566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247932 RMS 0.000709090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287923 RMS 0.000243332 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 --- -0.08113 0.00160 0.00228 0.00351 0.00505 Eigenvalues --- 0.00869 0.00948 0.01039 0.01213 0.01453 Eigenvalues --- 0.01534 0.01629 0.01825 0.01927 0.02030 Eigenvalues --- 0.02171 0.02448 0.02737 0.02867 0.03091 Eigenvalues --- 0.03678 0.03908 0.04500 0.04861 0.05059 Eigenvalues --- 0.05228 0.05405 0.05511 0.05691 0.06022 Eigenvalues --- 0.06441 0.06527 0.07503 0.07816 0.10175 Eigenvalues --- 0.10241 0.10375 0.10989 0.13270 0.17023 Eigenvalues --- 0.22117 0.22533 0.22787 0.23272 0.23516 Eigenvalues --- 0.23951 0.24736 0.25106 0.25507 0.26271 Eigenvalues --- 0.26572 0.26896 0.27701 0.29168 0.30679 Eigenvalues --- 0.32017 0.33128 0.34464 0.36010 0.40108 Eigenvalues --- 0.51614 0.53485 0.60936 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.50514 -0.48703 0.21778 -0.21574 -0.19692 D60 D67 D71 R5 R2 1 0.19086 -0.18668 0.18342 -0.13915 -0.13900 RFO step: Lambda0=7.031256362D-05 Lambda=-2.29507630D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280752 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62659 -0.00125 0.00000 0.00132 0.00132 2.62790 R2 2.65824 0.00129 0.00000 -0.00058 -0.00057 2.65767 R3 2.05110 0.00001 0.00000 -0.00010 -0.00010 2.05100 R4 4.06418 0.00111 0.00000 -0.01253 -0.01253 4.05165 R5 4.46050 0.00036 0.00000 0.00193 0.00192 4.46243 R6 2.05911 -0.00008 0.00000 -0.00005 -0.00005 2.05905 R7 2.84869 -0.00014 0.00000 0.00002 0.00002 2.84871 R8 2.62639 -0.00123 0.00000 0.00136 0.00136 2.62775 R9 4.06690 0.00110 0.00000 -0.01280 -0.01280 4.05410 R10 4.46202 0.00034 0.00000 0.00125 0.00124 4.46327 R11 2.05904 -0.00007 0.00000 -0.00004 -0.00004 2.05900 R12 2.84847 -0.00012 0.00000 0.00015 0.00015 2.84862 R13 2.05113 0.00001 0.00000 -0.00011 -0.00011 2.05103 R14 2.02858 -0.00026 0.00000 -0.00006 -0.00005 2.02853 R15 2.64560 -0.00115 0.00000 0.00149 0.00149 2.64709 R16 2.66900 -0.00021 0.00000 0.00013 0.00014 2.66914 R17 2.02846 -0.00025 0.00000 -0.00004 -0.00004 2.02843 R18 2.66893 -0.00022 0.00000 0.00002 0.00001 2.66894 R19 2.09489 0.00007 0.00000 0.00004 0.00004 2.09492 R20 2.09786 0.00000 0.00000 -0.00002 -0.00002 2.09784 R21 2.91195 0.00005 0.00000 0.00003 0.00003 2.91198 R22 4.30515 0.00003 0.00000 -0.01233 -0.01233 4.29283 R23 2.09498 0.00002 0.00000 -0.00006 -0.00006 2.09492 R24 2.09787 0.00000 0.00000 -0.00004 -0.00004 2.09784 R25 2.07406 0.00004 0.00000 0.00008 0.00008 2.07414 R26 2.07530 0.00001 0.00000 -0.00001 -0.00001 2.07529 R27 2.74468 -0.00015 0.00000 -0.00012 -0.00012 2.74456 R28 2.74497 -0.00022 0.00000 -0.00034 -0.00035 2.74462 A1 2.05962 -0.00003 0.00000 -0.00113 -0.00113 2.05849 A2 2.11457 0.00000 0.00000 0.00001 0.00002 2.11459 A3 2.09623 0.00002 0.00000 0.00072 0.00072 2.09695 A4 1.66749 -0.00005 0.00000 0.00159 0.00159 1.66908 A5 1.54139 0.00004 0.00000 0.00192 0.00193 1.54332 A6 2.10674 -0.00006 0.00000 -0.00038 -0.00038 2.10636 A7 2.09895 0.00008 0.00000 -0.00136 -0.00137 2.09758 A8 1.71302 -0.00003 0.00000 -0.00207 -0.00207 1.71094 A9 1.69312 -0.00004 0.00000 0.00424 0.00425 1.69737 A10 1.38898 -0.00002 0.00000 -0.00242 -0.00241 1.38657 A11 2.14201 -0.00017 0.00000 0.00399 0.00399 2.14600 A12 2.00338 0.00003 0.00000 0.00021 0.00021 2.00360 A13 1.66706 -0.00004 0.00000 0.00158 0.00158 1.66864 A14 1.54125 0.00004 0.00000 0.00177 0.00177 1.54303 A15 2.10683 -0.00006 0.00000 -0.00039 -0.00039 2.10644 A16 2.09930 0.00006 0.00000 -0.00148 -0.00149 2.09781 A17 1.71279 -0.00003 0.00000 -0.00179 -0.00180 1.71100 A18 1.69258 -0.00005 0.00000 0.00420 0.00421 1.69678 A19 1.38875 -0.00001 0.00000 -0.00209 -0.00209 1.38666 A20 2.14118 -0.00018 0.00000 0.00409 0.00409 2.14527 A21 2.00344 0.00004 0.00000 0.00025 0.00025 2.00369 A22 2.05976 -0.00005 0.00000 -0.00118 -0.00118 2.05857 A23 2.09612 0.00003 0.00000 0.00077 0.00078 2.09690 A24 2.11456 0.00000 0.00000 0.00001 0.00001 2.11457 A25 1.88106 0.00005 0.00000 0.00002 0.00002 1.88108 A26 1.79321 -0.00018 0.00000 -0.00211 -0.00211 1.79110 A27 2.30220 0.00026 0.00000 -0.00119 -0.00120 2.30100 A28 1.94251 -0.00018 0.00000 -0.00157 -0.00157 1.94094 A29 1.90640 0.00013 0.00000 -0.00045 -0.00045 1.90595 A30 1.88034 0.00006 0.00000 0.00038 0.00038 1.88071 A31 1.79313 -0.00018 0.00000 -0.00216 -0.00217 1.79096 A32 2.30281 0.00024 0.00000 -0.00138 -0.00140 2.30141 A33 1.90643 0.00014 0.00000 -0.00034 -0.00034 1.90609 A34 1.94262 -0.00018 0.00000 -0.00153 -0.00153 1.94109 A35 1.91770 0.00000 0.00000 0.00043 0.00044 1.91814 A36 1.88368 -0.00002 0.00000 0.00009 0.00009 1.88378 A37 1.96976 0.00001 0.00000 -0.00086 -0.00086 1.96889 A38 1.84596 0.00001 0.00000 0.00001 0.00001 1.84596 A39 1.92984 -0.00001 0.00000 0.00030 0.00030 1.93014 A40 1.91220 0.00002 0.00000 0.00008 0.00008 1.91229 A41 2.15041 0.00003 0.00000 -0.00359 -0.00359 2.14682 A42 1.96984 -0.00001 0.00000 -0.00096 -0.00096 1.96888 A43 1.91790 0.00002 0.00000 0.00029 0.00029 1.91819 A44 1.88349 -0.00002 0.00000 0.00022 0.00022 1.88372 A45 1.92978 -0.00002 0.00000 0.00038 0.00038 1.93016 A46 1.91211 0.00004 0.00000 0.00017 0.00017 1.91228 A47 1.84602 0.00000 0.00000 -0.00005 -0.00005 1.84597 A48 2.02275 -0.00002 0.00000 0.00003 0.00003 2.02278 A49 1.89793 0.00003 0.00000 0.00000 0.00001 1.89793 A50 1.89800 0.00003 0.00000 -0.00013 -0.00013 1.89787 A51 1.88845 0.00007 0.00000 0.00008 0.00008 1.88853 A52 1.88848 0.00006 0.00000 0.00006 0.00006 1.88854 A53 1.86186 -0.00018 0.00000 -0.00004 -0.00004 1.86181 A54 1.80806 0.00012 0.00000 0.00360 0.00361 1.81167 A55 1.87417 -0.00005 0.00000 0.00033 0.00033 1.87450 A56 1.87412 -0.00004 0.00000 0.00037 0.00037 1.87449 D1 -1.16096 0.00002 0.00000 0.00072 0.00072 -1.16024 D2 -1.61598 0.00011 0.00000 0.00068 0.00068 -1.61529 D3 -2.95689 0.00010 0.00000 0.00227 0.00227 -2.95463 D4 0.60970 -0.00004 0.00000 0.00640 0.00639 0.61609 D5 1.80976 -0.00007 0.00000 -0.00181 -0.00181 1.80794 D6 1.35474 0.00002 0.00000 -0.00185 -0.00185 1.35289 D7 0.01382 0.00001 0.00000 -0.00026 -0.00026 0.01356 D8 -2.70278 -0.00014 0.00000 0.00387 0.00386 -2.69891 D9 -0.00033 0.00000 0.00000 0.00013 0.00013 -0.00020 D10 2.97237 -0.00009 0.00000 -0.00247 -0.00246 2.96991 D11 -2.97291 0.00010 0.00000 0.00271 0.00271 -2.97020 D12 -0.00020 0.00000 0.00000 0.00011 0.00011 -0.00010 D13 1.01647 0.00005 0.00000 0.00048 0.00048 1.01696 D14 3.02855 0.00014 0.00000 -0.00099 -0.00099 3.02756 D15 -3.13475 -0.00002 0.00000 0.00002 0.00003 -3.13472 D16 -1.12267 0.00006 0.00000 -0.00145 -0.00145 -1.12412 D17 -1.10357 -0.00001 0.00000 0.00075 0.00075 -1.10282 D18 0.90851 0.00008 0.00000 -0.00072 -0.00072 0.90778 D19 -0.58090 0.00003 0.00000 -0.00619 -0.00619 -0.58709 D20 -2.74366 0.00004 0.00000 -0.00621 -0.00621 -2.74987 D21 1.53453 0.00005 0.00000 -0.00642 -0.00642 1.52811 D22 1.17531 -0.00004 0.00000 -0.00202 -0.00202 1.17329 D23 -0.98746 -0.00002 0.00000 -0.00204 -0.00204 -0.98950 D24 -2.99245 -0.00002 0.00000 -0.00225 -0.00225 -2.99470 D25 1.33098 0.00000 0.00000 -0.00121 -0.00121 1.32978 D26 -0.83178 0.00002 0.00000 -0.00123 -0.00123 -0.83301 D27 -2.83677 0.00003 0.00000 -0.00144 -0.00144 -2.83821 D28 2.96184 -0.00009 0.00000 -0.00218 -0.00218 2.95966 D29 0.79908 -0.00007 0.00000 -0.00221 -0.00221 0.79687 D30 -1.20592 -0.00006 0.00000 -0.00242 -0.00242 -1.20833 D31 1.16081 -0.00002 0.00000 -0.00095 -0.00095 1.15987 D32 -1.81002 0.00007 0.00000 0.00160 0.00161 -1.80841 D33 1.61569 -0.00011 0.00000 -0.00087 -0.00087 1.61481 D34 -1.35514 -0.00002 0.00000 0.00168 0.00168 -1.35347 D35 2.95623 -0.00010 0.00000 -0.00217 -0.00217 2.95406 D36 -0.01461 0.00000 0.00000 0.00038 0.00038 -0.01422 D37 -0.60900 0.00005 0.00000 -0.00655 -0.00655 -0.61555 D38 2.70335 0.00014 0.00000 -0.00400 -0.00400 2.69935 D39 -1.01632 -0.00004 0.00000 -0.00054 -0.00054 -1.01686 D40 -3.02809 -0.00014 0.00000 0.00068 0.00068 -3.02741 D41 3.13496 0.00003 0.00000 -0.00013 -0.00013 3.13482 D42 1.12318 -0.00007 0.00000 0.00109 0.00109 1.12427 D43 1.10389 0.00000 0.00000 -0.00094 -0.00095 1.10294 D44 -0.90789 -0.00010 0.00000 0.00028 0.00028 -0.90761 D45 2.74255 -0.00005 0.00000 0.00638 0.00637 2.74892 D46 -1.53572 -0.00005 0.00000 0.00666 0.00666 -1.52906 D47 0.57991 -0.00004 0.00000 0.00628 0.00628 0.58619 D48 0.98712 0.00002 0.00000 0.00226 0.00226 0.98938 D49 2.99203 0.00002 0.00000 0.00254 0.00254 2.99458 D50 -1.17552 0.00003 0.00000 0.00216 0.00216 -1.17336 D51 0.83127 -0.00001 0.00000 0.00164 0.00164 0.83291 D52 2.83619 -0.00001 0.00000 0.00192 0.00192 2.83811 D53 -1.33137 0.00000 0.00000 0.00154 0.00154 -1.32983 D54 -0.79890 0.00007 0.00000 0.00212 0.00212 -0.79679 D55 1.20601 0.00007 0.00000 0.00240 0.00240 1.20842 D56 -2.96154 0.00008 0.00000 0.00202 0.00202 -2.95952 D57 -0.00009 -0.00001 0.00000 0.00005 0.00005 -0.00004 D58 -1.79646 0.00023 0.00000 -0.00951 -0.00951 -1.80597 D59 1.93549 -0.00012 0.00000 -0.00244 -0.00244 1.93305 D60 1.79735 -0.00023 0.00000 0.00971 0.00971 1.80706 D61 0.00098 0.00000 0.00000 0.00015 0.00015 0.00113 D62 -2.55026 -0.00035 0.00000 0.00722 0.00722 -2.54304 D63 -1.93612 0.00012 0.00000 0.00270 0.00270 -1.93341 D64 2.55070 0.00035 0.00000 -0.00686 -0.00686 2.54384 D65 -0.00054 0.00000 0.00000 0.00021 0.00022 -0.00032 D66 -1.95864 -0.00005 0.00000 0.00220 0.00220 -1.95644 D67 2.71473 0.00038 0.00000 -0.00439 -0.00439 2.71033 D68 0.03504 -0.00003 0.00000 0.00103 0.00103 0.03607 D69 1.95865 0.00006 0.00000 -0.00212 -0.00213 1.95652 D70 -0.03419 0.00003 0.00000 -0.00137 -0.00137 -0.03556 D71 -2.71524 -0.00038 0.00000 0.00419 0.00419 -2.71105 D72 -1.72602 0.00003 0.00000 0.00372 0.00372 -1.72229 D73 2.52836 0.00004 0.00000 0.00340 0.00340 2.53176 D74 0.45969 0.00003 0.00000 0.00314 0.00314 0.46284 D75 0.00055 0.00001 0.00000 -0.00003 -0.00003 0.00052 D76 2.15676 0.00001 0.00000 -0.00007 -0.00007 2.15669 D77 -2.09855 0.00002 0.00000 0.00019 0.00019 -2.09836 D78 -2.15538 0.00001 0.00000 -0.00020 -0.00020 -2.15558 D79 0.00083 0.00001 0.00000 -0.00023 -0.00023 0.00059 D80 2.02870 0.00002 0.00000 0.00003 0.00003 2.02872 D81 2.09992 -0.00001 0.00000 -0.00043 -0.00043 2.09949 D82 -2.02706 0.00000 0.00000 -0.00046 -0.00046 -2.02752 D83 0.00081 0.00000 0.00000 -0.00020 -0.00020 0.00061 D84 1.21078 0.00004 0.00000 -0.00136 -0.00136 1.20942 D85 2.58997 -0.00001 0.00000 -0.00232 -0.00232 2.58765 D86 -1.56219 0.00009 0.00000 -0.00219 -0.00220 -1.56439 D87 0.45885 -0.00010 0.00000 -0.00231 -0.00232 0.45653 D88 1.98932 0.00000 0.00000 -0.00201 -0.00202 1.98730 D89 -2.08327 0.00004 0.00000 -0.00192 -0.00192 -2.08519 D90 -0.05492 0.00006 0.00000 -0.00184 -0.00184 -0.05675 D91 -1.98959 0.00000 0.00000 0.00205 0.00205 -1.98754 D92 2.08293 -0.00004 0.00000 0.00207 0.00207 2.08499 D93 0.05460 -0.00005 0.00000 0.00197 0.00197 0.05656 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.013822 0.001800 NO RMS Displacement 0.002808 0.001200 NO Predicted change in Energy= 2.370352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026094 0.703159 -0.693153 2 6 0 1.092485 1.354693 0.105421 3 6 0 1.093253 -1.355011 0.105798 4 6 0 2.026361 -0.703217 -0.693008 5 1 0 2.624497 1.248267 -1.416159 6 1 0 2.624928 -1.248206 -1.415992 7 6 0 -0.623664 0.700524 -1.000838 8 1 0 -0.359622 1.416585 -1.755716 9 6 0 -0.623934 -0.700257 -1.001020 10 1 0 -0.359429 -1.416517 -1.755467 11 1 0 0.934413 -2.428867 0.012099 12 1 0 0.933613 2.428583 0.011836 13 6 0 0.694735 -0.770588 1.436950 14 1 0 -0.298368 -1.160454 1.738132 15 1 0 1.409103 -1.142300 2.201077 16 6 0 0.694684 0.770365 1.436881 17 1 0 -0.298258 1.160213 1.738613 18 1 0 1.409490 1.142188 2.200543 19 6 0 -2.364104 0.000185 0.345157 20 1 0 -2.227400 0.000117 1.434199 21 1 0 -3.404067 0.000232 -0.007701 22 8 0 -1.696919 1.165200 -0.208875 23 8 0 -1.696983 -1.164879 -0.208931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390626 0.000000 3 C 2.396786 2.709705 0.000000 4 C 1.406377 2.396791 1.390545 0.000000 5 H 1.085342 2.161849 3.382029 2.165411 0.000000 6 H 2.165392 3.382035 2.161777 1.085357 2.496473 7 C 2.667563 2.144041 2.897874 3.014611 3.320100 8 H 2.707334 2.361414 3.641130 3.363900 3.008089 9 C 3.014466 2.897089 2.145339 2.668135 3.810694 10 H 3.363371 3.640133 2.361859 2.707325 4.014975 11 H 3.390979 3.788010 1.089576 2.160415 4.291576 12 H 2.160465 1.089604 3.788126 3.391029 2.508267 13 C 2.912350 2.539290 1.507426 2.512864 3.992491 14 H 3.845429 3.305477 2.153828 3.394683 4.928958 15 H 3.487544 3.275209 2.129601 2.991576 4.502931 16 C 2.512809 1.507472 2.539264 2.912256 3.477413 17 H 3.394848 2.153905 3.305865 3.845648 4.301493 18 H 2.991057 2.129598 3.274747 3.486931 3.816808 19 C 4.565753 3.720238 3.721179 4.566043 5.435631 20 H 4.807505 3.823893 3.824626 4.807720 5.763967 21 H 5.518207 4.697483 4.698453 5.518518 6.315452 22 O 3.782702 2.813444 3.773002 4.193827 4.487658 23 O 4.193488 3.772027 2.814360 3.782955 5.094690 6 7 8 9 10 6 H 0.000000 7 C 3.810938 0.000000 8 H 4.015478 1.073453 0.000000 9 C 3.320776 1.400781 2.262840 0.000000 10 H 3.008315 2.262996 2.833103 1.073398 0.000000 11 H 2.508236 3.639606 4.425743 2.538296 2.413124 12 H 4.291621 2.537086 2.412641 3.638883 4.424942 13 C 3.477505 3.137699 4.011048 2.772639 3.423450 14 H 4.301379 3.327313 4.341872 2.796556 3.503502 15 H 3.817412 4.216681 5.033139 3.818647 4.342481 16 C 3.992412 2.772254 3.423716 3.137649 4.010572 17 H 4.929202 2.796747 3.504258 3.327612 4.341875 18 H 4.502288 3.818065 4.342469 4.216565 5.032501 19 C 5.436044 2.308964 3.230760 2.308897 3.230850 20 H 5.764285 2.998657 3.958602 2.998653 3.958553 21 H 6.315906 3.034366 3.785533 3.034223 3.785721 22 O 5.095098 1.412447 2.060164 2.293190 3.293341 23 O 4.488079 2.293221 3.293181 1.412343 2.060133 11 12 13 14 15 11 H 0.000000 12 H 4.857450 0.000000 13 C 2.199440 3.510370 0.000000 14 H 2.471399 4.168820 1.108585 0.000000 15 H 2.583062 4.215456 1.110127 1.769210 0.000000 16 C 3.510350 2.199437 1.540952 2.192023 2.180064 17 H 4.169151 2.471442 2.192037 2.320666 2.903536 18 H 4.215142 2.582965 2.180060 2.903923 2.284489 19 C 4.109919 4.108912 3.338053 2.748586 4.357385 20 H 4.233130 4.232324 3.022063 2.271665 3.888106 21 H 4.972255 4.971191 4.413769 3.747064 5.417628 22 O 4.459826 2.926526 3.489415 3.339976 4.558486 23 O 2.927586 4.458895 2.929966 2.397330 3.931464 16 17 18 19 20 16 C 0.000000 17 H 1.108584 0.000000 18 H 1.110127 1.769212 0.000000 19 C 3.337847 2.748655 4.357367 0.000000 20 H 3.021897 2.271580 3.888262 1.097588 0.000000 21 H 4.413579 3.747162 5.417633 1.098195 1.861081 22 O 2.929875 2.397704 3.931362 1.452359 2.082911 23 O 3.489116 3.339971 4.558322 1.452391 2.082891 21 22 23 21 H 0.000000 22 O 2.076530 0.000000 23 O 2.076563 2.330079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023051 0.703941 -0.702287 2 6 0 1.093577 1.354842 0.101608 3 6 0 1.094900 -1.354862 0.100486 4 6 0 2.023605 -0.702435 -0.702920 5 1 0 2.617482 1.249571 -1.428171 6 1 0 2.618423 -1.246902 -1.429384 7 6 0 -0.628308 0.700927 -0.995852 8 1 0 -0.368438 1.417458 -1.751731 9 6 0 -0.628293 -0.699854 -0.996806 10 1 0 -0.367666 -1.415644 -1.753046 11 1 0 0.935782 -2.428699 0.007043 12 1 0 0.933990 2.428750 0.009464 13 6 0 0.703360 -0.771254 1.434065 14 1 0 -0.288045 -1.161491 1.740318 15 1 0 1.421865 -1.143239 2.194170 16 6 0 0.702994 0.769698 1.434846 17 1 0 -0.288406 1.159174 1.742079 18 1 0 1.421784 1.141249 2.194894 19 6 0 -2.361410 -0.000514 0.359010 20 1 0 -2.218905 -0.001152 1.447308 21 1 0 -3.403238 -0.000488 0.011697 22 8 0 -1.697424 1.164944 -0.197926 23 8 0 -1.697012 -1.165135 -0.199267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999657 1.0978203 1.0232059 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 383.3644948201 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000195 -0.000003 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543301651959E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000005763 0.000031785 0.000007422 2 6 0.000072349 0.000021090 0.000043505 3 6 0.000051882 -0.000021590 0.000040804 4 6 0.000014421 -0.000026077 -0.000000181 5 1 -0.000004312 0.000000364 -0.000004637 6 1 -0.000003958 0.000000117 -0.000004710 7 6 -0.000073548 -0.000022005 -0.000035747 8 1 0.000004766 0.000004548 0.000015281 9 6 -0.000061214 0.000019431 -0.000018979 10 1 0.000012498 -0.000004642 0.000012234 11 1 -0.000004256 0.000005316 -0.000002316 12 1 -0.000006239 -0.000007923 -0.000005251 13 6 -0.000002578 -0.000004475 -0.000017492 14 1 -0.000007075 -0.000003000 0.000005559 15 1 0.000000758 -0.000001816 -0.000002159 16 6 -0.000005091 0.000005098 -0.000017178 17 1 -0.000002991 -0.000000076 0.000001702 18 1 0.000000606 0.000001752 -0.000001333 19 6 -0.000003512 0.000002186 0.000010931 20 1 0.000005284 0.000000780 -0.000014913 21 1 -0.000001359 -0.000000793 0.000001406 22 8 0.000007872 -0.000005277 -0.000005228 23 8 -0.000000066 0.000005206 -0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073548 RMS 0.000020255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048792 RMS 0.000007196 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07875 0.00158 0.00209 0.00342 0.00504 Eigenvalues --- 0.00869 0.00949 0.01045 0.01195 0.01447 Eigenvalues --- 0.01528 0.01564 0.01826 0.01923 0.02030 Eigenvalues --- 0.02174 0.02445 0.02732 0.02867 0.03090 Eigenvalues --- 0.03683 0.03822 0.04482 0.04855 0.05061 Eigenvalues --- 0.05226 0.05414 0.05510 0.05692 0.06021 Eigenvalues --- 0.06443 0.06528 0.07510 0.07820 0.10185 Eigenvalues --- 0.10244 0.10374 0.10988 0.13269 0.17040 Eigenvalues --- 0.22115 0.22535 0.22788 0.23272 0.23526 Eigenvalues --- 0.23950 0.24741 0.25107 0.25508 0.26275 Eigenvalues --- 0.26575 0.26897 0.27701 0.29186 0.30679 Eigenvalues --- 0.32018 0.33127 0.34491 0.36137 0.40165 Eigenvalues --- 0.51616 0.53483 0.61098 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.50772 -0.49018 0.21324 -0.21099 -0.19281 D60 D67 D71 R10 R5 1 0.18632 -0.18494 0.18188 -0.15039 -0.14925 RFO step: Lambda0=7.795451013D-08 Lambda=-4.76834566D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012964 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62790 0.00000 0.00000 0.00011 0.00011 2.62801 R2 2.65767 0.00003 0.00000 -0.00008 -0.00008 2.65759 R3 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R4 4.05165 0.00005 0.00000 -0.00012 -0.00012 4.05153 R5 4.46243 0.00001 0.00000 -0.00017 -0.00017 4.46226 R6 2.05905 -0.00001 0.00000 -0.00003 -0.00003 2.05903 R7 2.84871 -0.00001 0.00000 -0.00004 -0.00004 2.84867 R8 2.62775 0.00001 0.00000 0.00016 0.00016 2.62791 R9 4.05410 0.00004 0.00000 -0.00072 -0.00072 4.05339 R10 4.46327 0.00001 0.00000 -0.00050 -0.00050 4.46276 R11 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R12 2.84862 -0.00001 0.00000 -0.00002 -0.00002 2.84860 R13 2.05103 0.00000 0.00000 -0.00001 -0.00001 2.05102 R14 2.02853 -0.00001 0.00000 -0.00001 -0.00001 2.02852 R15 2.64709 0.00000 0.00000 0.00013 0.00013 2.64722 R16 2.66914 -0.00001 0.00000 -0.00004 -0.00004 2.66910 R17 2.02843 0.00000 0.00000 0.00002 0.00002 2.02845 R18 2.66894 -0.00001 0.00000 -0.00001 -0.00001 2.66894 R19 2.09492 0.00001 0.00000 0.00002 0.00002 2.09494 R20 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 R21 2.91198 0.00001 0.00000 0.00003 0.00003 2.91200 R22 4.29283 0.00001 0.00000 -0.00055 -0.00055 4.29227 R23 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.07414 -0.00001 0.00000 -0.00004 -0.00004 2.07410 R26 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R27 2.74456 -0.00001 0.00000 -0.00001 -0.00001 2.74455 R28 2.74462 -0.00001 0.00000 -0.00001 -0.00001 2.74461 A1 2.05849 0.00000 0.00000 -0.00004 -0.00004 2.05845 A2 2.11459 0.00000 0.00000 -0.00003 -0.00003 2.11456 A3 2.09695 0.00000 0.00000 0.00005 0.00005 2.09700 A4 1.66908 0.00000 0.00000 0.00017 0.00017 1.66925 A5 1.54332 0.00001 0.00000 0.00018 0.00018 1.54349 A6 2.10636 0.00000 0.00000 -0.00002 -0.00002 2.10634 A7 2.09758 0.00000 0.00000 -0.00004 -0.00004 2.09754 A8 1.71094 0.00000 0.00000 -0.00011 -0.00011 1.71083 A9 1.69737 -0.00001 0.00000 -0.00004 -0.00004 1.69733 A10 1.38657 0.00000 0.00000 -0.00014 -0.00014 1.38643 A11 2.14600 -0.00001 0.00000 -0.00004 -0.00004 2.14597 A12 2.00360 0.00000 0.00000 0.00006 0.00006 2.00365 A13 1.66864 0.00000 0.00000 0.00028 0.00028 1.66892 A14 1.54303 0.00001 0.00000 0.00023 0.00023 1.54325 A15 2.10644 0.00000 0.00000 -0.00004 -0.00004 2.10640 A16 2.09781 0.00000 0.00000 -0.00010 -0.00010 2.09771 A17 1.71100 0.00000 0.00000 -0.00010 -0.00010 1.71090 A18 1.69678 -0.00001 0.00000 0.00010 0.00010 1.69688 A19 1.38666 0.00000 0.00000 -0.00013 -0.00013 1.38652 A20 2.14527 -0.00001 0.00000 0.00016 0.00016 2.14543 A21 2.00369 0.00000 0.00000 0.00002 0.00002 2.00372 A22 2.05857 0.00000 0.00000 -0.00006 -0.00006 2.05852 A23 2.09690 0.00000 0.00000 0.00006 0.00006 2.09696 A24 2.11457 0.00000 0.00000 -0.00003 -0.00003 2.11454 A25 1.88108 0.00000 0.00000 -0.00006 -0.00006 1.88103 A26 1.79110 0.00000 0.00000 0.00021 0.00021 1.79131 A27 2.30100 0.00001 0.00000 0.00003 0.00003 2.30103 A28 1.94094 0.00000 0.00000 -0.00006 -0.00006 1.94088 A29 1.90595 0.00000 0.00000 -0.00001 -0.00001 1.90593 A30 1.88071 0.00000 0.00000 0.00005 0.00005 1.88076 A31 1.79096 0.00000 0.00000 0.00030 0.00030 1.79126 A32 2.30141 0.00001 0.00000 -0.00008 -0.00008 2.30133 A33 1.90609 0.00000 0.00000 -0.00005 -0.00005 1.90604 A34 1.94109 0.00000 0.00000 -0.00008 -0.00008 1.94101 A35 1.91814 0.00000 0.00000 0.00008 0.00008 1.91821 A36 1.88378 0.00000 0.00000 -0.00002 -0.00002 1.88375 A37 1.96889 0.00000 0.00000 -0.00004 -0.00004 1.96886 A38 1.84596 0.00000 0.00000 -0.00002 -0.00002 1.84594 A39 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A40 1.91229 0.00000 0.00000 -0.00002 -0.00002 1.91227 A41 2.14682 0.00000 0.00000 -0.00018 -0.00018 2.14664 A42 1.96888 0.00000 0.00000 -0.00003 -0.00003 1.96885 A43 1.91819 0.00000 0.00000 0.00004 0.00004 1.91822 A44 1.88372 0.00000 0.00000 0.00000 0.00000 1.88372 A45 1.93016 0.00000 0.00000 0.00001 0.00001 1.93018 A46 1.91228 0.00000 0.00000 -0.00002 -0.00002 1.91226 A47 1.84597 0.00000 0.00000 0.00000 0.00000 1.84596 A48 2.02278 0.00000 0.00000 0.00005 0.00005 2.02283 A49 1.89793 0.00000 0.00000 -0.00004 -0.00004 1.89789 A50 1.89787 0.00000 0.00000 -0.00002 -0.00002 1.89785 A51 1.88853 0.00000 0.00000 0.00003 0.00003 1.88856 A52 1.88854 0.00000 0.00000 0.00000 0.00000 1.88854 A53 1.86181 0.00000 0.00000 -0.00002 -0.00002 1.86179 A54 1.81167 0.00001 0.00000 0.00038 0.00038 1.81205 A55 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A56 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 D1 -1.16024 0.00000 0.00000 0.00016 0.00016 -1.16009 D2 -1.61529 0.00000 0.00000 0.00014 0.00014 -1.61516 D3 -2.95463 0.00000 0.00000 0.00019 0.00019 -2.95444 D4 0.61609 0.00000 0.00000 0.00020 0.00020 0.61629 D5 1.80794 0.00000 0.00000 0.00004 0.00004 1.80799 D6 1.35289 0.00000 0.00000 0.00002 0.00002 1.35291 D7 0.01356 0.00000 0.00000 0.00008 0.00008 0.01363 D8 -2.69891 -0.00001 0.00000 0.00009 0.00009 -2.69883 D9 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D10 2.96991 0.00000 0.00000 -0.00009 -0.00009 2.96982 D11 -2.97020 0.00000 0.00000 0.00018 0.00018 -2.97002 D12 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D13 1.01696 0.00000 0.00000 -0.00005 -0.00005 1.01690 D14 3.02756 0.00000 0.00000 0.00000 0.00000 3.02756 D15 -3.13472 0.00000 0.00000 -0.00006 -0.00006 -3.13478 D16 -1.12412 0.00000 0.00000 0.00000 0.00000 -1.12412 D17 -1.10282 0.00000 0.00000 -0.00004 -0.00004 -1.10286 D18 0.90778 0.00000 0.00000 0.00002 0.00002 0.90780 D19 -0.58709 0.00000 0.00000 -0.00015 -0.00015 -0.58724 D20 -2.74987 0.00000 0.00000 -0.00018 -0.00018 -2.75005 D21 1.52811 0.00000 0.00000 -0.00020 -0.00020 1.52791 D22 1.17329 0.00000 0.00000 0.00001 0.00001 1.17330 D23 -0.98950 0.00000 0.00000 -0.00001 -0.00001 -0.98951 D24 -2.99470 0.00000 0.00000 -0.00003 -0.00003 -2.99473 D25 1.32978 0.00000 0.00000 0.00003 0.00003 1.32981 D26 -0.83301 0.00000 0.00000 0.00001 0.00001 -0.83300 D27 -2.83821 0.00000 0.00000 -0.00001 -0.00001 -2.83822 D28 2.95966 0.00000 0.00000 -0.00013 -0.00013 2.95953 D29 0.79687 0.00000 0.00000 -0.00015 -0.00015 0.79672 D30 -1.20833 0.00000 0.00000 -0.00017 -0.00017 -1.20850 D31 1.15987 0.00000 0.00000 -0.00008 -0.00008 1.15979 D32 -1.80841 0.00000 0.00000 0.00006 0.00006 -1.80835 D33 1.61481 0.00000 0.00000 -0.00003 -0.00003 1.61479 D34 -1.35347 0.00000 0.00000 0.00012 0.00012 -1.35335 D35 2.95406 0.00000 0.00000 -0.00003 -0.00003 2.95402 D36 -0.01422 0.00000 0.00000 0.00011 0.00011 -0.01412 D37 -0.61555 0.00000 0.00000 -0.00034 -0.00034 -0.61590 D38 2.69935 0.00001 0.00000 -0.00020 -0.00020 2.69915 D39 -1.01686 0.00000 0.00000 0.00004 0.00004 -1.01682 D40 -3.02741 0.00000 0.00000 -0.00006 -0.00006 -3.02748 D41 3.13482 0.00000 0.00000 0.00004 0.00004 3.13486 D42 1.12427 0.00000 0.00000 -0.00006 -0.00006 1.12421 D43 1.10294 0.00000 0.00000 0.00001 0.00001 1.10296 D44 -0.90761 0.00000 0.00000 -0.00009 -0.00009 -0.90769 D45 2.74892 0.00000 0.00000 0.00043 0.00043 2.74935 D46 -1.52906 0.00000 0.00000 0.00043 0.00043 -1.52863 D47 0.58619 0.00000 0.00000 0.00037 0.00037 0.58656 D48 0.98938 0.00000 0.00000 0.00006 0.00006 0.98944 D49 2.99458 0.00000 0.00000 0.00007 0.00007 2.99465 D50 -1.17336 0.00000 0.00000 0.00000 0.00000 -1.17336 D51 0.83291 0.00000 0.00000 0.00005 0.00005 0.83295 D52 2.83811 0.00000 0.00000 0.00005 0.00005 2.83816 D53 -1.32983 0.00000 0.00000 -0.00001 -0.00001 -1.32984 D54 -0.79679 0.00000 0.00000 0.00012 0.00012 -0.79666 D55 1.20842 0.00000 0.00000 0.00013 0.00013 1.20855 D56 -2.95952 0.00000 0.00000 0.00006 0.00006 -2.95946 D57 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D58 -1.80597 0.00002 0.00000 -0.00009 -0.00009 -1.80607 D59 1.93305 0.00001 0.00000 0.00035 0.00035 1.93340 D60 1.80706 -0.00002 0.00000 -0.00008 -0.00008 1.80698 D61 0.00113 0.00000 0.00000 -0.00018 -0.00018 0.00095 D62 -2.54304 -0.00001 0.00000 0.00027 0.00027 -2.54277 D63 -1.93341 0.00000 0.00000 -0.00020 -0.00020 -1.93361 D64 2.54384 0.00001 0.00000 -0.00030 -0.00030 2.54354 D65 -0.00032 0.00000 0.00000 0.00015 0.00015 -0.00018 D66 -1.95644 0.00000 0.00000 0.00017 0.00017 -1.95627 D67 2.71033 0.00001 0.00000 0.00014 0.00014 2.71047 D68 0.03607 0.00000 0.00000 0.00020 0.00020 0.03627 D69 1.95652 0.00000 0.00000 -0.00026 -0.00026 1.95626 D70 -0.03556 0.00000 0.00000 -0.00043 -0.00043 -0.03599 D71 -2.71105 -0.00001 0.00000 -0.00008 -0.00008 -2.71113 D72 -1.72229 0.00000 0.00000 0.00024 0.00024 -1.72205 D73 2.53176 0.00000 0.00000 0.00024 0.00024 2.53200 D74 0.46284 0.00000 0.00000 0.00026 0.00026 0.46310 D75 0.00052 0.00000 0.00000 -0.00012 -0.00012 0.00040 D76 2.15669 0.00000 0.00000 -0.00009 -0.00009 2.15661 D77 -2.09836 0.00000 0.00000 -0.00009 -0.00009 -2.09845 D78 -2.15558 0.00000 0.00000 -0.00021 -0.00021 -2.15579 D79 0.00059 0.00000 0.00000 -0.00018 -0.00018 0.00042 D80 2.02872 0.00000 0.00000 -0.00018 -0.00018 2.02854 D81 2.09949 0.00000 0.00000 -0.00019 -0.00019 2.09930 D82 -2.02752 0.00000 0.00000 -0.00015 -0.00015 -2.02768 D83 0.00061 0.00000 0.00000 -0.00016 -0.00016 0.00045 D84 1.20942 0.00000 0.00000 -0.00005 -0.00005 1.20938 D85 2.58765 0.00000 0.00000 -0.00011 -0.00011 2.58754 D86 -1.56439 0.00000 0.00000 -0.00007 -0.00007 -1.56445 D87 0.45653 0.00000 0.00000 -0.00013 -0.00013 0.45641 D88 1.98730 0.00000 0.00000 -0.00052 -0.00052 1.98679 D89 -2.08519 0.00000 0.00000 -0.00047 -0.00047 -2.08565 D90 -0.05675 0.00000 0.00000 -0.00046 -0.00046 -0.05721 D91 -1.98754 0.00001 0.00000 0.00062 0.00062 -1.98692 D92 2.08499 0.00000 0.00000 0.00057 0.00057 2.08556 D93 0.05656 0.00000 0.00000 0.00055 0.00055 0.05711 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy= 1.513552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4064 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.144 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3614 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5075 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1453 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3619 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0735 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4008 -DE/DX = 0.0 ! ! R16 R(7,22) 1.4124 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R18 R(9,23) 1.4123 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,16) 1.541 -DE/DX = 0.0 ! ! R22 R(14,20) 2.2717 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0976 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R27 R(19,22) 1.4524 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9426 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.157 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1463 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6313 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4255 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6857 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1827 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0297 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2521 -DE/DX = 0.0 ! ! A10 A(8,2,12) 79.4446 -DE/DX = 0.0 ! ! A11 A(8,2,16) 122.957 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.7976 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.606 -DE/DX = 0.0 ! ! A14 A(4,3,10) 88.4089 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.6901 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.1958 -DE/DX = 0.0 ! ! A17 A(9,3,11) 98.0328 -DE/DX = 0.0 ! ! A18 A(9,3,13) 97.2185 -DE/DX = 0.0 ! ! A19 A(10,3,11) 79.4497 -DE/DX = 0.0 ! ! A20 A(10,3,13) 122.9148 -DE/DX = 0.0 ! ! A21 A(11,3,13) 114.8032 -DE/DX = 0.0 ! ! A22 A(1,4,3) 117.9476 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1433 -DE/DX = 0.0 ! ! A24 A(3,4,6) 121.1559 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.7781 -DE/DX = 0.0 ! ! A26 A(2,7,22) 102.6225 -DE/DX = 0.0 ! ! A27 A(8,7,9) 131.8374 -DE/DX = 0.0 ! ! A28 A(8,7,22) 111.2077 -DE/DX = 0.0 ! ! A29 A(9,7,22) 109.2028 -DE/DX = 0.0 ! ! A30 A(3,9,7) 107.7568 -DE/DX = 0.0 ! ! A31 A(3,9,23) 102.6145 -DE/DX = 0.0 ! ! A32 A(7,9,10) 131.8611 -DE/DX = 0.0 ! ! A33 A(7,9,23) 109.2109 -DE/DX = 0.0 ! ! A34 A(10,9,23) 111.2162 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9011 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9324 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8093 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7658 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.589 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5659 -DE/DX = 0.0 ! ! A41 A(13,14,20) 123.0037 -DE/DX = 0.0 ! ! A42 A(2,16,13) 112.8085 -DE/DX = 0.0 ! ! A43 A(2,16,17) 109.904 -DE/DX = 0.0 ! ! A44 A(2,16,18) 107.9292 -DE/DX = 0.0 ! ! A45 A(13,16,17) 110.5901 -DE/DX = 0.0 ! ! A46 A(13,16,18) 109.5656 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.7661 -DE/DX = 0.0 ! ! A48 A(20,19,21) 115.8968 -DE/DX = 0.0 ! ! A49 A(20,19,22) 108.7436 -DE/DX = 0.0 ! ! A50 A(20,19,23) 108.7398 -DE/DX = 0.0 ! ! A51 A(21,19,22) 108.205 -DE/DX = 0.0 ! ! A52 A(21,19,23) 108.2055 -DE/DX = 0.0 ! ! A53 A(22,19,23) 106.6741 -DE/DX = 0.0 ! ! A54 A(14,20,19) 103.8008 -DE/DX = 0.0 ! ! A55 A(7,22,19) 107.401 -DE/DX = 0.0 ! ! A56 A(9,23,19) 107.4003 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4769 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5495 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.2876 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.2993 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.5874 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5148 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.7768 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6363 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0112 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1632 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.18 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0055 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2672 -DE/DX = 0.0 ! ! D14 D(1,2,7,22) 173.4664 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6063 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -64.4071 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1871 -DE/DX = 0.0 ! ! D18 D(16,2,7,22) 52.0121 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.6375 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5562 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.5541 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2245 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.6942 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5839 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.1906 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7281 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6177 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.576 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6573 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2324 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4555 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.6144 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.522 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.5479 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.255 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.8149 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.2685 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6615 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2619 -DE/DX = 0.0 ! ! D40 D(4,3,9,23) -173.4581 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.6122 -DE/DX = 0.0 ! ! D42 D(11,3,9,23) 64.416 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.194 -DE/DX = 0.0 ! ! D44 D(13,3,9,23) -52.0021 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5016 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.6087 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.586 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.687 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5767 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2286 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.722 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.6116 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1936 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6525 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2372 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5681 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) -0.0024 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -103.4745 -DE/DX = 0.0 ! ! D59 D(2,7,9,23) 110.7557 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 103.5367 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) 0.0646 -DE/DX = 0.0 ! ! D62 D(8,7,9,23) -145.7052 -DE/DX = 0.0 ! ! D63 D(22,7,9,3) -110.7765 -DE/DX = 0.0 ! ! D64 D(22,7,9,10) 145.7514 -DE/DX = 0.0 ! ! D65 D(22,7,9,23) -0.0184 -DE/DX = 0.0 ! ! D66 D(2,7,22,19) -112.0958 -DE/DX = 0.0 ! ! D67 D(8,7,22,19) 155.2907 -DE/DX = 0.0 ! ! D68 D(9,7,22,19) 2.0666 -DE/DX = 0.0 ! ! D69 D(3,9,23,19) 112.1003 -DE/DX = 0.0 ! ! D70 D(7,9,23,19) -2.0374 -DE/DX = 0.0 ! ! D71 D(10,9,23,19) -155.3319 -DE/DX = 0.0 ! ! D72 D(3,13,14,20) -98.68 -DE/DX = 0.0 ! ! D73 D(15,13,14,20) 145.0592 -DE/DX = 0.0 ! ! D74 D(16,13,14,20) 26.5185 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0298 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.5695 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.2273 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5057 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0339 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.2372 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2918 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.1686 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0347 -DE/DX = 0.0 ! ! D84 D(13,14,20,19) 69.2948 -DE/DX = 0.0 ! ! D85 D(21,19,20,14) 148.2612 -DE/DX = 0.0 ! ! D86 D(22,19,20,14) -89.6327 -DE/DX = 0.0 ! ! D87 D(23,19,20,14) 26.1575 -DE/DX = 0.0 ! ! D88 D(20,19,22,7) 113.8641 -DE/DX = 0.0 ! ! D89 D(21,19,22,7) -119.4725 -DE/DX = 0.0 ! ! D90 D(23,19,22,7) -3.2518 -DE/DX = 0.0 ! ! D91 D(20,19,23,9) -113.8775 -DE/DX = 0.0 ! ! D92 D(21,19,23,9) 119.4612 -DE/DX = 0.0 ! ! D93 D(22,19,23,9) 3.2408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026094 0.703159 -0.693153 2 6 0 1.092485 1.354693 0.105421 3 6 0 1.093253 -1.355011 0.105798 4 6 0 2.026361 -0.703217 -0.693008 5 1 0 2.624497 1.248267 -1.416159 6 1 0 2.624928 -1.248206 -1.415992 7 6 0 -0.623664 0.700524 -1.000838 8 1 0 -0.359622 1.416585 -1.755716 9 6 0 -0.623934 -0.700257 -1.001020 10 1 0 -0.359429 -1.416517 -1.755467 11 1 0 0.934413 -2.428867 0.012099 12 1 0 0.933613 2.428583 0.011836 13 6 0 0.694735 -0.770588 1.436950 14 1 0 -0.298368 -1.160454 1.738132 15 1 0 1.409103 -1.142300 2.201077 16 6 0 0.694684 0.770365 1.436881 17 1 0 -0.298258 1.160213 1.738613 18 1 0 1.409490 1.142188 2.200543 19 6 0 -2.364104 0.000185 0.345157 20 1 0 -2.227400 0.000117 1.434199 21 1 0 -3.404067 0.000232 -0.007701 22 8 0 -1.696919 1.165200 -0.208875 23 8 0 -1.696983 -1.164879 -0.208931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390626 0.000000 3 C 2.396786 2.709705 0.000000 4 C 1.406377 2.396791 1.390545 0.000000 5 H 1.085342 2.161849 3.382029 2.165411 0.000000 6 H 2.165392 3.382035 2.161777 1.085357 2.496473 7 C 2.667563 2.144041 2.897874 3.014611 3.320100 8 H 2.707334 2.361414 3.641130 3.363900 3.008089 9 C 3.014466 2.897089 2.145339 2.668135 3.810694 10 H 3.363371 3.640133 2.361859 2.707325 4.014975 11 H 3.390979 3.788010 1.089576 2.160415 4.291576 12 H 2.160465 1.089604 3.788126 3.391029 2.508267 13 C 2.912350 2.539290 1.507426 2.512864 3.992491 14 H 3.845429 3.305477 2.153828 3.394683 4.928958 15 H 3.487544 3.275209 2.129601 2.991576 4.502931 16 C 2.512809 1.507472 2.539264 2.912256 3.477413 17 H 3.394848 2.153905 3.305865 3.845648 4.301493 18 H 2.991057 2.129598 3.274747 3.486931 3.816808 19 C 4.565753 3.720238 3.721179 4.566043 5.435631 20 H 4.807505 3.823893 3.824626 4.807720 5.763967 21 H 5.518207 4.697483 4.698453 5.518518 6.315452 22 O 3.782702 2.813444 3.773002 4.193827 4.487658 23 O 4.193488 3.772027 2.814360 3.782955 5.094690 6 7 8 9 10 6 H 0.000000 7 C 3.810938 0.000000 8 H 4.015478 1.073453 0.000000 9 C 3.320776 1.400781 2.262840 0.000000 10 H 3.008315 2.262996 2.833103 1.073398 0.000000 11 H 2.508236 3.639606 4.425743 2.538296 2.413124 12 H 4.291621 2.537086 2.412641 3.638883 4.424942 13 C 3.477505 3.137699 4.011048 2.772639 3.423450 14 H 4.301379 3.327313 4.341872 2.796556 3.503502 15 H 3.817412 4.216681 5.033139 3.818647 4.342481 16 C 3.992412 2.772254 3.423716 3.137649 4.010572 17 H 4.929202 2.796747 3.504258 3.327612 4.341875 18 H 4.502288 3.818065 4.342469 4.216565 5.032501 19 C 5.436044 2.308964 3.230760 2.308897 3.230850 20 H 5.764285 2.998657 3.958602 2.998653 3.958553 21 H 6.315906 3.034366 3.785533 3.034223 3.785721 22 O 5.095098 1.412447 2.060164 2.293190 3.293341 23 O 4.488079 2.293221 3.293181 1.412343 2.060133 11 12 13 14 15 11 H 0.000000 12 H 4.857450 0.000000 13 C 2.199440 3.510370 0.000000 14 H 2.471399 4.168820 1.108585 0.000000 15 H 2.583062 4.215456 1.110127 1.769210 0.000000 16 C 3.510350 2.199437 1.540952 2.192023 2.180064 17 H 4.169151 2.471442 2.192037 2.320666 2.903536 18 H 4.215142 2.582965 2.180060 2.903923 2.284489 19 C 4.109919 4.108912 3.338053 2.748586 4.357385 20 H 4.233130 4.232324 3.022063 2.271665 3.888106 21 H 4.972255 4.971191 4.413769 3.747064 5.417628 22 O 4.459826 2.926526 3.489415 3.339976 4.558486 23 O 2.927586 4.458895 2.929966 2.397330 3.931464 16 17 18 19 20 16 C 0.000000 17 H 1.108584 0.000000 18 H 1.110127 1.769212 0.000000 19 C 3.337847 2.748655 4.357367 0.000000 20 H 3.021897 2.271580 3.888262 1.097588 0.000000 21 H 4.413579 3.747162 5.417633 1.098195 1.861081 22 O 2.929875 2.397704 3.931362 1.452359 2.082911 23 O 3.489116 3.339971 4.558322 1.452391 2.082891 21 22 23 21 H 0.000000 22 O 2.076530 0.000000 23 O 2.076563 2.330079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023051 0.703941 -0.702287 2 6 0 1.093577 1.354842 0.101608 3 6 0 1.094900 -1.354862 0.100486 4 6 0 2.023605 -0.702435 -0.702920 5 1 0 2.617482 1.249571 -1.428171 6 1 0 2.618423 -1.246902 -1.429384 7 6 0 -0.628308 0.700927 -0.995852 8 1 0 -0.368438 1.417458 -1.751731 9 6 0 -0.628293 -0.699854 -0.996806 10 1 0 -0.367666 -1.415644 -1.753046 11 1 0 0.935782 -2.428699 0.007043 12 1 0 0.933990 2.428750 0.009464 13 6 0 0.703360 -0.771254 1.434065 14 1 0 -0.288045 -1.161491 1.740318 15 1 0 1.421865 -1.143239 2.194170 16 6 0 0.702994 0.769698 1.434846 17 1 0 -0.288406 1.159174 1.742079 18 1 0 1.421784 1.141249 2.194894 19 6 0 -2.361410 -0.000514 0.359010 20 1 0 -2.218905 -0.001152 1.447308 21 1 0 -3.403238 -0.000488 0.011697 22 8 0 -1.697424 1.164944 -0.197926 23 8 0 -1.697012 -1.165135 -0.199267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999657 1.0978203 1.0232059 ********************************************************************** 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 -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49230 -0.48978 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05038 0.35477 0.01487 0.14102 0.38366 2 1PX -0.02396 -0.08926 -0.00889 -0.01444 0.01207 3 1PY -0.00887 -0.06375 0.01135 -0.03184 -0.09566 4 1PZ 0.01353 0.07421 0.00398 -0.03792 -0.02333 5 2 C 1S 0.07571 0.34949 0.04546 -0.01385 0.04201 6 1PX -0.01825 0.03891 -0.01520 0.02022 0.12727 7 1PY -0.02593 -0.10880 0.00254 0.00175 -0.03209 8 1PZ 0.00109 0.00643 -0.00276 -0.13299 -0.13713 9 3 C 1S 0.07565 0.34941 -0.04568 -0.01447 0.04555 10 1PX -0.01824 0.03881 0.01512 0.02027 0.12750 11 1PY 0.02591 0.10885 0.00245 -0.00159 0.03218 12 1PZ 0.00112 0.00652 0.00276 -0.13295 -0.13717 13 4 C 1S 0.05037 0.35476 -0.01517 0.14074 0.38555 14 1PX -0.02395 -0.08929 0.00894 -0.01435 0.01138 15 1PY 0.00884 0.06362 0.01130 0.03206 0.09435 16 1PZ 0.01354 0.07427 -0.00403 -0.03796 -0.02275 17 5 H 1S 0.01265 0.10627 0.00629 0.06579 0.16408 18 6 H 1S 0.01265 0.10626 -0.00638 0.06567 0.16495 19 7 C 1S 0.29180 0.07917 0.15748 0.36405 -0.22093 20 1PX -0.13043 0.09774 -0.11559 0.00276 0.01691 21 1PY -0.07017 -0.01755 0.11094 -0.07826 0.04152 22 1PZ 0.10472 -0.00688 0.08474 -0.04919 0.00420 23 8 H 1S 0.07241 0.05051 0.06543 0.16186 -0.08368 24 9 C 1S 0.29186 0.07895 -0.15742 0.36395 -0.22033 25 1PX -0.13049 0.09778 0.11547 0.00272 0.01725 26 1PY 0.06997 0.01772 0.11114 0.07839 -0.04196 27 1PZ 0.10488 -0.00696 -0.08463 -0.04905 0.00415 28 10 H 1S 0.07242 0.05044 -0.06544 0.16176 -0.08314 29 11 H 1S 0.02717 0.11184 -0.02573 -0.00006 0.00030 30 12 H 1S 0.02720 0.11189 0.02568 0.00023 -0.00140 31 13 C 1S 0.08107 0.32366 -0.02513 -0.30804 -0.28283 32 1PX -0.01142 0.03522 0.00479 0.00651 0.03105 33 1PY 0.01309 0.05004 0.01499 -0.05615 -0.05062 34 1PZ -0.02365 -0.07928 0.01050 -0.03809 -0.04098 35 14 H 1S 0.04719 0.11256 -0.02055 -0.14382 -0.13390 36 15 H 1S 0.02515 0.12580 -0.00902 -0.14076 -0.12373 37 16 C 1S 0.08108 0.32370 0.02489 -0.30777 -0.28457 38 1PX -0.01142 0.03523 -0.00484 0.00651 0.03081 39 1PY -0.01307 -0.04992 0.01505 0.05635 0.04964 40 1PZ -0.02367 -0.07936 -0.01044 -0.03814 -0.04032 41 17 H 1S 0.04718 0.11257 0.02047 -0.14371 -0.13469 42 18 H 1S 0.02515 0.12583 0.00892 -0.14063 -0.12453 43 19 C 1S 0.33186 -0.11908 0.00017 -0.34954 0.29619 44 1PX 0.15157 -0.02326 0.00000 0.02435 -0.03452 45 1PY 0.00006 0.00006 0.25061 0.00000 0.00024 46 1PZ -0.11790 0.04120 0.00011 -0.04428 0.00187 47 20 H 1S 0.10826 -0.02763 0.00005 -0.18245 0.12005 48 21 H 1S 0.10121 -0.04738 0.00006 -0.15737 0.14578 49 22 O 1S 0.47119 -0.14665 0.62436 -0.04718 0.05236 50 1PX 0.05740 0.03532 0.05463 0.16516 -0.14889 51 1PY -0.21076 0.05204 -0.08863 0.04790 -0.05389 52 1PZ -0.03235 -0.00505 -0.03469 -0.15663 0.10296 53 23 O 1S 0.47142 -0.14712 -0.62414 -0.04711 0.05168 54 1PX 0.05736 0.03526 -0.05464 0.16512 -0.14849 55 1PY 0.21085 -0.05208 -0.08853 -0.04763 0.05355 56 1PZ -0.03216 -0.00506 0.03465 -0.15669 0.10286 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80573 -0.78359 -0.76467 1 1 C 1S 0.23909 -0.07764 -0.00969 0.29751 -0.19329 2 1PX -0.07877 -0.02540 0.00881 -0.01660 -0.17518 3 1PY 0.16906 0.01734 -0.00580 0.19908 0.22344 4 1PZ 0.06393 -0.01099 0.02733 -0.01125 0.15055 5 2 C 1S 0.45411 -0.02366 0.05731 0.06497 0.36564 6 1PX 0.03431 -0.04072 0.02491 0.17617 -0.02619 7 1PY 0.01873 -0.00084 -0.00336 -0.00854 0.13715 8 1PZ 0.00160 -0.01772 0.11108 -0.23802 -0.01584 9 3 C 1S -0.45380 -0.02350 -0.05777 -0.06523 0.36556 10 1PX -0.03335 -0.04068 -0.02475 -0.17615 -0.02626 11 1PY 0.01891 0.00078 -0.00305 -0.00878 -0.13716 12 1PZ -0.00246 -0.01761 -0.11100 0.23804 -0.01595 13 4 C 1S -0.23640 -0.07759 0.00993 -0.29726 -0.19346 14 1PX 0.07873 -0.02540 -0.00863 0.01656 -0.17500 15 1PY 0.16986 -0.01739 -0.00552 0.19931 -0.22361 16 1PZ -0.06394 -0.01097 -0.02744 0.01129 0.15034 17 5 H 1S 0.10966 -0.03511 -0.01376 0.19248 -0.13852 18 6 H 1S -0.10850 -0.03509 0.01389 -0.19233 -0.13863 19 7 C 1S 0.08144 0.26139 -0.33688 -0.09363 -0.04211 20 1PX 0.05070 0.11496 0.02724 0.02453 0.06288 21 1PY 0.05920 -0.21529 -0.22908 -0.06340 0.08124 22 1PZ 0.00128 -0.11243 0.03600 -0.00902 0.03028 23 8 H 1S 0.07141 0.10568 -0.25177 -0.05406 0.01536 24 9 C 1S -0.08350 0.26137 0.33704 0.09360 -0.04170 25 1PX -0.05043 0.11494 -0.02716 -0.02447 0.06274 26 1PY 0.05878 0.21547 -0.22896 -0.06346 -0.08155 27 1PZ -0.00109 -0.11214 -0.03631 0.00889 0.03011 28 10 H 1S -0.07223 0.10565 0.25184 0.05409 0.01572 29 11 H 1S -0.21777 -0.00840 -0.01298 -0.01923 0.25248 30 12 H 1S 0.21777 -0.00851 0.01263 0.01903 0.25249 31 13 C 1S -0.23543 -0.02619 -0.17088 0.31607 -0.15472 32 1PX -0.02797 -0.02638 -0.01193 -0.02750 0.03893 33 1PY 0.13912 -0.00036 0.09407 -0.17131 -0.15144 34 1PZ 0.07883 -0.00223 -0.00710 0.03222 -0.19141 35 14 H 1S -0.10641 0.00706 -0.09154 0.19325 -0.08793 36 15 H 1S -0.11139 -0.02186 -0.10077 0.17614 -0.10276 37 16 C 1S 0.23355 -0.02640 0.17109 -0.31598 -0.15479 38 1PX 0.02807 -0.02640 0.01187 0.02757 0.03883 39 1PY 0.13956 0.00023 0.09389 -0.17135 0.15161 40 1PZ -0.07896 -0.00220 0.00739 -0.03229 -0.19127 41 17 H 1S 0.10553 0.00696 0.09164 -0.19321 -0.08801 42 18 H 1S 0.11058 -0.02197 0.10090 -0.17607 -0.10277 43 19 C 1S 0.00143 0.43121 0.00006 -0.00001 0.04225 44 1PX -0.00016 -0.09801 -0.00008 -0.00003 -0.02503 45 1PY -0.06683 -0.00013 0.27614 0.10152 0.00022 46 1PZ 0.00003 0.08081 0.00017 0.00004 0.01774 47 20 H 1S 0.00063 0.23111 0.00003 -0.00001 0.02121 48 21 H 1S 0.00070 0.23015 0.00004 0.00000 0.03095 49 22 O 1S -0.09078 -0.37419 0.10967 0.04686 0.03742 50 1PX 0.05440 -0.09077 -0.28283 -0.11645 -0.01541 51 1PY 0.02203 -0.16769 -0.06274 -0.02364 0.03594 52 1PZ -0.02342 0.06995 0.24503 0.06975 0.03455 53 23 O 1S 0.09108 -0.37406 -0.10987 -0.04678 0.03731 54 1PX -0.05580 -0.09085 0.28285 0.11642 -0.01494 55 1PY 0.02248 0.16762 -0.06229 -0.02356 -0.03609 56 1PZ 0.02451 0.07021 -0.24518 -0.06979 0.03408 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59961 -0.57202 1 1 C 1S -0.01420 0.02924 -0.03601 -0.23071 0.01935 2 1PX -0.06879 0.07026 -0.19174 -0.12882 0.05216 3 1PY -0.06261 0.03268 -0.19590 -0.13123 -0.06950 4 1PZ 0.11709 -0.16553 0.15871 0.10406 0.04269 5 2 C 1S 0.02667 -0.01457 -0.05572 0.22121 0.00927 6 1PX 0.01844 -0.11331 -0.03102 -0.13857 -0.00563 7 1PY -0.12932 0.12155 -0.29050 0.17468 -0.02461 8 1PZ 0.03984 -0.06269 -0.01522 -0.00365 0.08074 9 3 C 1S 0.02667 -0.01476 -0.05593 -0.22117 0.00939 10 1PX 0.01830 -0.11303 -0.03104 0.13846 -0.00567 11 1PY 0.12920 -0.12151 0.29066 0.17471 0.02459 12 1PZ 0.03995 -0.06285 -0.01491 0.00383 0.08075 13 4 C 1S -0.01429 0.02944 -0.03576 0.23071 0.01923 14 1PX -0.06884 0.07035 -0.19178 0.12900 0.05197 15 1PY 0.06250 -0.03259 0.19545 -0.13109 0.06959 16 1PZ 0.11716 -0.16565 0.15883 -0.10423 0.04287 17 5 H 1S -0.10084 0.11972 -0.21957 -0.25445 -0.01369 18 6 H 1S -0.10091 0.11993 -0.21933 0.25452 -0.01389 19 7 C 1S -0.07135 0.01616 0.04092 0.03958 -0.02169 20 1PX -0.05308 0.09280 0.14226 0.10790 -0.25451 21 1PY -0.25492 0.06619 0.09472 0.02873 0.18036 22 1PZ 0.25124 0.13364 -0.03153 -0.05777 0.20331 23 8 H 1S -0.26673 0.00220 0.09415 0.08621 -0.07224 24 9 C 1S -0.07135 0.01617 0.04088 -0.03968 -0.02166 25 1PX -0.05319 0.09280 0.14236 -0.10805 -0.25442 26 1PY 0.25460 -0.06637 -0.09469 0.02858 -0.18065 27 1PZ 0.25153 0.13349 -0.03173 0.05803 0.20302 28 10 H 1S -0.26671 0.00232 0.09426 -0.08642 -0.07220 29 11 H 1S -0.07855 0.08643 -0.20898 -0.24497 -0.01433 30 12 H 1S -0.07862 0.08657 -0.20876 0.24500 -0.01433 31 13 C 1S -0.03705 -0.02625 -0.01666 0.16841 -0.00853 32 1PX 0.01442 -0.23285 -0.02051 -0.00307 0.01507 33 1PY 0.03138 -0.06329 0.14515 -0.06483 -0.02042 34 1PZ -0.12955 0.02851 -0.14796 0.17462 -0.08635 35 14 H 1S -0.05284 0.16727 -0.04677 0.12669 -0.02183 36 15 H 1S -0.07538 -0.08114 -0.11855 0.17291 -0.03391 37 16 C 1S -0.03706 -0.02641 -0.01682 -0.16836 -0.00852 38 1PX 0.01443 -0.23289 -0.02043 0.00303 0.01501 39 1PY -0.03126 0.06308 -0.14507 -0.06470 0.02053 40 1PZ -0.12961 0.02847 -0.14823 -0.17463 -0.08625 41 17 H 1S -0.05289 0.16715 -0.04694 -0.12673 -0.02179 42 18 H 1S -0.07536 -0.08135 -0.11866 -0.17285 -0.03386 43 19 C 1S -0.09885 0.01919 0.03059 0.00002 0.14281 44 1PX 0.32122 0.22115 -0.05171 -0.00021 -0.31609 45 1PY 0.00010 -0.00015 -0.00018 0.15649 -0.00024 46 1PZ -0.05324 0.41439 0.23571 -0.00024 0.15155 47 20 H 1S -0.07028 0.30827 0.16743 -0.00024 0.15701 48 21 H 1S -0.23984 -0.20496 0.00450 0.00019 0.25930 49 22 O 1S -0.14365 -0.00049 0.12566 -0.02646 -0.15315 50 1PX 0.11170 0.23581 0.02278 -0.12728 0.31781 51 1PY -0.27365 0.06610 0.21334 -0.04285 -0.00373 52 1PZ 0.09805 0.21851 0.10837 0.11761 -0.29413 53 23 O 1S -0.14366 -0.00047 0.12567 0.02623 -0.15325 54 1PX 0.11166 0.23592 0.02278 0.12720 0.31759 55 1PY 0.27361 -0.06632 -0.21351 -0.04240 0.00432 56 1PZ 0.09834 0.21835 0.10822 -0.11803 -0.29417 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S 0.05165 -0.00184 -0.00948 -0.01724 0.01888 2 1PX 0.03353 0.00228 0.24124 0.18610 -0.03852 3 1PY 0.02472 0.11393 -0.27985 0.02349 -0.16949 4 1PZ -0.07516 0.12500 -0.07054 -0.24680 0.07206 5 2 C 1S -0.11591 -0.02135 0.01448 -0.08573 -0.00343 6 1PX -0.01802 0.20335 -0.15325 -0.15818 -0.00536 7 1PY -0.06132 0.01647 0.04504 0.38786 0.00976 8 1PZ -0.04914 -0.02938 0.35749 -0.06261 0.01721 9 3 C 1S 0.11585 -0.02145 0.01450 0.08574 -0.00418 10 1PX 0.01813 0.20345 -0.15325 0.15773 -0.00696 11 1PY -0.06122 -0.01596 -0.04550 0.38789 -0.01319 12 1PZ 0.04884 -0.02927 0.35752 0.06334 0.01659 13 4 C 1S -0.05166 -0.00170 -0.00940 0.01738 0.01875 14 1PX -0.03372 0.00244 0.24109 -0.18617 -0.03697 15 1PY 0.02459 -0.11409 0.28006 0.02445 0.16918 16 1PZ 0.07529 0.12488 -0.07040 0.24738 0.06989 17 5 H 1S 0.08426 -0.01881 0.02534 0.19911 -0.10473 18 6 H 1S -0.08437 -0.01870 0.02549 -0.19985 -0.10286 19 7 C 1S 0.19177 0.03199 0.03621 -0.03550 -0.06846 20 1PX 0.17337 -0.05659 0.03745 0.02186 -0.08327 21 1PY 0.11864 0.02016 -0.06586 -0.00167 0.37858 22 1PZ -0.25295 -0.04561 -0.06043 0.03179 -0.18572 23 8 H 1S 0.31459 0.03717 0.01938 -0.02047 0.23032 24 9 C 1S -0.19175 0.03212 0.03610 0.03489 -0.06879 25 1PX -0.17348 -0.05646 0.03742 -0.02247 -0.08294 26 1PY 0.11829 -0.02016 0.06599 -0.00514 -0.37831 27 1PZ 0.25308 -0.04566 -0.06025 -0.03356 -0.18573 28 10 H 1S -0.31460 0.03724 0.01922 0.02264 0.23000 29 11 H 1S 0.09262 -0.02029 0.03741 -0.26621 0.01396 30 12 H 1S -0.09274 -0.01995 0.03743 0.26627 0.01159 31 13 C 1S -0.07155 -0.02971 -0.00611 0.03421 -0.00932 32 1PX 0.03923 0.37893 0.19593 0.19680 -0.07204 33 1PY 0.02628 -0.00872 -0.26761 0.01268 -0.07318 34 1PZ -0.10032 0.20933 -0.22537 -0.13330 0.00911 35 14 H 1S -0.08444 -0.18902 -0.10306 -0.14714 0.06287 36 15 H 1S -0.07026 0.26064 0.04157 0.03999 -0.01881 37 16 C 1S 0.07155 -0.02987 -0.00609 -0.03423 -0.00900 38 1PX -0.03916 0.37895 0.19574 -0.19749 -0.07012 39 1PY 0.02597 0.00864 0.26794 0.01282 0.07303 40 1PZ 0.10053 0.20918 -0.22510 0.13311 0.00810 41 17 H 1S 0.08444 -0.18903 -0.10307 0.14765 0.06146 42 18 H 1S 0.07030 0.26053 0.04166 -0.04046 -0.01831 43 19 C 1S 0.00002 0.04253 -0.00936 0.00027 0.06160 44 1PX -0.00007 0.16899 0.03552 0.00173 0.35335 45 1PY 0.33315 -0.00023 0.00010 -0.03275 0.00028 46 1PZ 0.00043 0.31637 0.06646 -0.00057 -0.10005 47 20 H 1S 0.00017 0.24274 0.03330 -0.00007 0.00031 48 21 H 1S -0.00003 -0.16499 -0.04641 -0.00102 -0.20870 49 22 O 1S -0.08271 -0.00334 0.04424 0.01726 -0.12852 50 1PX -0.27870 0.12132 -0.04550 0.06750 -0.01446 51 1PY -0.12356 0.01070 0.06028 0.07491 -0.29058 52 1PZ 0.16006 0.06675 0.07989 0.10085 -0.06374 53 23 O 1S 0.08273 -0.00340 0.04437 -0.01845 -0.12834 54 1PX 0.27892 0.12125 -0.04536 -0.06782 -0.01388 55 1PY -0.12348 -0.01062 -0.06062 0.07776 0.28991 56 1PZ -0.16018 0.06680 0.07974 -0.10117 -0.06243 21 22 23 24 25 O O O O O Eigenvalues -- -0.49230 -0.48978 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.04985 -0.01914 0.03622 0.03290 0.03490 2 1PX 0.14901 0.00548 -0.09607 0.12822 0.11440 3 1PY 0.27650 -0.00573 -0.00213 0.13885 0.00606 4 1PZ -0.14264 0.02220 0.01888 0.20996 -0.11033 5 2 C 1S 0.01077 -0.00468 0.01377 0.01677 0.03819 6 1PX -0.03070 0.05494 -0.08425 0.21092 -0.15255 7 1PY -0.07769 0.05109 -0.21804 -0.03137 -0.11194 8 1PZ 0.09083 0.01567 -0.06908 0.11263 0.19972 9 3 C 1S 0.01071 0.00469 -0.01375 0.01669 -0.03819 10 1PX -0.03088 -0.05484 0.08379 0.21094 0.15288 11 1PY 0.07729 0.05109 -0.21808 0.03100 -0.11145 12 1PZ 0.09085 -0.01540 0.06868 0.11247 -0.19954 13 4 C 1S -0.04986 0.01912 -0.03631 0.03281 -0.03488 14 1PX 0.14936 -0.00525 0.09580 0.12849 -0.11405 15 1PY -0.27626 -0.00594 -0.00163 -0.13893 0.00564 16 1PZ -0.14310 -0.02216 -0.01947 0.20974 0.11067 17 5 H 1S 0.21420 -0.02201 -0.03019 0.02041 0.14134 18 6 H 1S 0.21436 0.02216 0.03016 0.02044 -0.14125 19 7 C 1S -0.01075 -0.07849 -0.00354 -0.01109 -0.01932 20 1PX 0.00330 0.06749 0.17499 -0.23579 -0.05461 21 1PY 0.12781 0.02954 0.03178 -0.18091 -0.01836 22 1PZ -0.04944 -0.19022 0.06387 -0.23232 -0.04645 23 8 H 1S 0.08626 0.08723 0.01584 -0.03588 -0.01327 24 9 C 1S -0.01086 0.07846 0.00356 -0.01104 0.01935 25 1PX 0.00345 -0.06765 -0.17451 -0.23611 0.05486 26 1PY -0.12777 0.02948 0.03122 0.18120 -0.01872 27 1PZ -0.04963 0.18998 -0.06346 -0.23231 0.04650 28 10 H 1S 0.08626 -0.08721 -0.01571 -0.03604 0.01351 29 11 H 1S -0.05407 -0.03182 0.14370 -0.05199 0.06749 30 12 H 1S -0.05428 0.03179 -0.14360 -0.05221 -0.06771 31 13 C 1S 0.07684 -0.00365 -0.01632 0.00299 -0.02705 32 1PX 0.10250 -0.10199 0.21895 -0.19415 0.21466 33 1PY 0.35738 0.00657 -0.01082 -0.07748 0.01817 34 1PZ -0.27579 -0.05703 0.11474 -0.09531 0.33315 35 14 H 1S -0.17748 0.06034 -0.14774 0.13991 -0.08588 36 15 H 1S -0.14197 -0.08143 0.16254 -0.13109 0.28051 37 16 C 1S 0.07687 0.00371 0.01636 0.00296 0.02702 38 1PX 0.10291 0.10185 -0.21843 -0.19467 -0.21478 39 1PY -0.35706 0.00644 -0.01125 0.07746 0.01867 40 1PZ -0.27624 0.05663 -0.11456 -0.09578 -0.33314 41 17 H 1S -0.17774 -0.06029 0.14723 0.14011 0.08586 42 18 H 1S -0.14177 0.08117 -0.16230 -0.13167 -0.28048 43 19 C 1S 0.03242 -0.00003 0.00006 -0.04676 0.00003 44 1PX 0.11565 0.00007 0.00008 0.07386 -0.00003 45 1PY 0.00013 -0.21963 -0.07709 -0.00010 -0.00726 46 1PZ 0.00511 0.00002 -0.00022 0.24120 -0.00018 47 20 H 1S 0.01921 0.00011 -0.00013 0.20764 -0.00015 48 21 H 1S -0.07114 -0.00008 0.00003 -0.15808 0.00010 49 22 O 1S -0.02836 0.18117 0.06996 0.03582 -0.00048 50 1PX 0.00016 -0.24864 0.19534 -0.14981 -0.21355 51 1PY -0.07248 0.52879 0.26984 0.08545 -0.00761 52 1PZ 0.00808 -0.11908 0.37930 -0.16014 -0.27525 53 23 O 1S -0.02818 -0.18108 -0.07005 0.03584 0.00044 54 1PX 0.00011 0.24833 -0.19536 -0.15059 0.21380 55 1PY 0.07194 0.52860 0.27045 -0.08526 -0.00774 56 1PZ 0.00829 0.11962 -0.37879 -0.16135 0.27552 26 27 28 29 30 O O O O O Eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 1 1 C 1S 0.00168 0.00099 0.02780 0.00686 -0.00547 2 1PX 0.20913 0.01124 0.31970 0.19112 0.24508 3 1PY -0.00706 0.28810 -0.03905 0.04040 0.02345 4 1PZ -0.14615 0.02132 0.34852 0.25882 0.20238 5 2 C 1S -0.00351 -0.02609 -0.03121 -0.05266 -0.01135 6 1PX -0.09103 0.07429 0.17466 0.41451 -0.04652 7 1PY -0.00756 -0.27533 0.13432 0.14900 -0.01929 8 1PZ 0.29357 0.06881 0.05936 0.25791 -0.04103 9 3 C 1S 0.00362 -0.02600 -0.03114 0.05275 -0.01021 10 1PX 0.09032 0.07474 0.17484 -0.41374 -0.05510 11 1PY -0.00913 0.27518 -0.13441 0.14862 0.02236 12 1PZ -0.29419 0.06738 0.05949 -0.25696 -0.04634 13 4 C 1S -0.00172 0.00100 0.02777 -0.00674 -0.00561 14 1PX -0.20930 0.01024 0.31990 -0.19624 0.24086 15 1PY -0.00523 -0.28817 0.03899 0.04087 -0.02258 16 1PZ 0.14583 0.02202 0.34847 -0.26288 0.19679 17 5 H 1S 0.18236 0.11945 -0.04921 -0.04899 0.01121 18 6 H 1S -0.18322 0.11832 -0.04911 0.04879 0.01220 19 7 C 1S 0.03263 0.02054 0.04822 -0.00312 0.06850 20 1PX 0.06012 0.09839 0.06351 -0.13330 0.33478 21 1PY 0.03008 0.11268 0.04028 0.01397 0.09811 22 1PZ 0.00796 0.05174 0.00324 -0.17081 0.30246 23 8 H 1S 0.04368 0.06288 0.06768 0.09665 -0.01145 24 9 C 1S -0.03272 0.02019 0.04818 0.00174 0.06833 25 1PX -0.06075 0.09787 0.06354 0.12655 0.33749 26 1PY 0.03083 -0.11246 -0.04022 0.01583 -0.09811 27 1PZ -0.00828 0.05153 0.00322 0.16472 0.30590 28 10 H 1S -0.04408 0.06253 0.06761 -0.09624 -0.01335 29 11 H 1S 0.01801 -0.26590 0.07863 -0.03188 -0.01853 30 12 H 1S -0.01612 -0.26607 0.07855 0.03228 -0.01795 31 13 C 1S 0.00812 -0.01460 -0.01374 0.02638 -0.02700 32 1PX -0.32660 -0.02093 -0.07684 0.12547 -0.00477 33 1PY 0.01146 -0.38211 0.14731 0.01177 -0.00320 34 1PZ 0.20231 -0.03881 0.03456 0.04520 0.06266 35 14 H 1S 0.27504 0.10761 0.02096 -0.09896 -0.00432 36 15 H 1S -0.05959 0.06457 -0.07343 0.13432 0.02579 37 16 C 1S -0.00801 -0.01466 -0.01374 -0.02582 -0.02756 38 1PX 0.32685 -0.01865 -0.07653 -0.12529 -0.00720 39 1PY 0.00922 0.38219 -0.14741 0.01168 0.00335 40 1PZ -0.20204 -0.03948 0.03464 -0.04646 0.06185 41 17 H 1S -0.27591 0.10562 0.02082 0.09892 -0.00233 42 18 H 1S 0.05940 0.06528 -0.07319 -0.13480 0.02312 43 19 C 1S -0.00005 0.01466 0.00329 -0.00023 0.02335 44 1PX 0.00015 -0.04335 -0.09899 -0.00102 0.09256 45 1PY 0.01704 0.00012 0.00009 0.00793 0.00006 46 1PZ 0.00049 -0.14752 -0.17303 -0.00050 0.04134 47 20 H 1S 0.00040 -0.12827 -0.19051 -0.00137 0.12303 48 21 H 1S -0.00032 0.09698 0.16404 0.00146 -0.13197 49 22 O 1S 0.00478 -0.01621 -0.00315 -0.00599 -0.00178 50 1PX 0.13218 0.10106 0.18331 0.10568 -0.23785 51 1PY 0.03932 -0.03566 0.00325 -0.00159 -0.01270 52 1PZ 0.22850 0.12470 0.28286 0.12489 -0.30013 53 23 O 1S -0.00467 -0.01628 -0.00314 0.00602 -0.00169 54 1PX -0.13289 0.09986 0.18306 -0.10051 -0.23998 55 1PY 0.03926 0.03599 -0.00341 -0.00177 0.01294 56 1PZ -0.22914 0.12272 0.28242 -0.11837 -0.30261 31 32 33 34 35 V V V V V Eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 1 1 C 1S -0.00944 0.00207 0.00059 -0.00892 -0.03850 2 1PX -0.30182 -0.20116 -0.10866 0.02406 -0.31774 3 1PY -0.01334 -0.04164 0.00403 -0.00090 -0.00243 4 1PZ -0.26925 -0.18855 -0.08883 0.01218 -0.31261 5 2 C 1S 0.00978 -0.08575 -0.00781 0.00913 -0.06435 6 1PX 0.00127 0.46485 0.03561 -0.02503 0.33866 7 1PY -0.00303 0.16421 0.01000 -0.00574 0.12362 8 1PZ -0.01603 0.29608 0.01338 -0.01311 0.18246 9 3 C 1S -0.01354 -0.08509 0.00783 0.00914 0.06412 10 1PX 0.01932 0.46487 -0.03588 -0.02521 -0.33820 11 1PY -0.01033 -0.16401 0.01009 0.00580 0.12342 12 1PZ 0.02907 0.29510 -0.01353 -0.01318 -0.18208 13 4 C 1S 0.00950 0.00159 -0.00058 -0.00887 0.03847 14 1PX 0.29254 -0.21477 0.10873 0.02415 0.31772 15 1PY -0.01146 0.04219 0.00400 0.00088 -0.00242 16 1PZ 0.26050 -0.20060 0.08894 0.01232 0.31243 17 5 H 1S 0.00473 -0.03723 -0.00098 0.00225 -0.00837 18 6 H 1S -0.00638 -0.03700 0.00100 0.00224 0.00829 19 7 C 1S -0.13951 0.03915 0.06162 -0.14432 0.06316 20 1PX -0.30554 0.20675 -0.31358 0.23767 0.26506 21 1PY -0.11428 0.03039 0.13987 -0.08389 0.03806 22 1PZ -0.38136 0.13527 0.09162 -0.18441 0.18819 23 8 H 1S 0.10071 0.03585 -0.08543 0.01402 -0.01668 24 9 C 1S 0.14090 0.03277 -0.06170 -0.14437 -0.06292 25 1PX 0.31464 0.19338 0.31342 0.23729 -0.26469 26 1PY -0.11581 -0.02530 0.14008 0.08412 0.03811 27 1PZ 0.38709 0.11836 -0.09144 -0.18440 -0.18798 28 10 H 1S -0.09889 0.04026 0.08552 0.01405 0.01662 29 11 H 1S -0.00968 0.01232 0.00011 -0.00022 0.02688 30 12 H 1S 0.01033 0.01195 -0.00010 -0.00023 -0.02686 31 13 C 1S -0.02824 0.02207 0.00256 0.00748 0.00622 32 1PX -0.01728 -0.01405 -0.01599 -0.00831 -0.00964 33 1PY 0.02942 0.02112 0.00741 -0.00516 0.08128 34 1PZ 0.06191 -0.03360 0.01852 0.00202 0.03780 35 14 H 1S 0.00576 0.03913 -0.00513 -0.00526 -0.02795 36 15 H 1S 0.00897 -0.08971 0.00341 -0.00189 0.06957 37 16 C 1S 0.02922 0.02079 -0.00256 0.00748 -0.00618 38 1PX 0.01657 -0.01477 0.01596 -0.00830 0.00961 39 1PY 0.02854 -0.02242 0.00746 0.00519 0.08130 40 1PZ -0.06340 -0.03084 -0.01851 0.00200 -0.03776 41 17 H 1S -0.00405 0.03926 0.00508 -0.00523 0.02797 42 18 H 1S -0.01290 -0.08915 -0.00335 -0.00193 -0.06966 43 19 C 1S 0.00025 0.01093 -0.00009 -0.32598 0.00017 44 1PX 0.00023 0.00949 -0.00022 -0.35105 0.00020 45 1PY -0.16385 0.00385 0.65032 -0.00029 -0.04089 46 1PZ -0.00051 -0.01913 0.00048 0.29215 -0.00020 47 20 H 1S 0.00056 0.02479 0.00001 0.08414 0.00001 48 21 H 1S -0.00016 -0.00627 0.00000 0.09257 0.00000 49 22 O 1S 0.05079 0.00993 -0.19320 0.16565 0.01841 50 1PX 0.11892 -0.00238 0.03126 0.12053 -0.04335 51 1PY -0.08222 -0.01161 0.30097 -0.40804 -0.02572 52 1PZ 0.10144 -0.07571 -0.01330 -0.07704 -0.05661 53 23 O 1S -0.05029 0.01229 0.19324 0.16559 -0.01847 54 1PX -0.11894 0.00274 -0.03149 0.12035 0.04350 55 1PY -0.08151 0.01553 0.30112 0.40806 -0.02606 56 1PZ -0.10493 -0.07127 0.01365 -0.07655 0.05643 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 1 1 C 1S -0.00536 0.00978 -0.00045 0.00023 -0.00459 2 1PX 0.01879 0.02557 -0.10637 0.02159 -0.01259 3 1PY 0.00260 0.12898 0.01441 -0.01567 0.02384 4 1PZ 0.01345 0.06660 0.06650 0.00849 -0.00404 5 2 C 1S 0.00419 -0.07554 0.17604 -0.00228 -0.00747 6 1PX -0.02852 -0.05744 -0.15623 -0.00853 -0.00458 7 1PY -0.00642 0.13114 -0.13357 -0.00885 0.00542 8 1PZ -0.01763 -0.15197 0.39498 -0.02078 -0.00656 9 3 C 1S 0.00415 0.07530 0.17613 0.00243 0.00744 10 1PX -0.02835 0.05753 -0.15625 0.00847 0.00458 11 1PY 0.00635 0.13080 0.13327 -0.00877 0.00536 12 1PZ -0.01752 0.15144 0.39510 0.02099 0.00650 13 4 C 1S -0.00537 -0.00980 -0.00049 -0.00026 0.00461 14 1PX 0.01863 -0.02552 -0.10626 -0.02161 0.01255 15 1PY -0.00262 0.12906 -0.01424 -0.01566 0.02383 16 1PZ 0.01331 -0.06657 0.06644 -0.00849 0.00406 17 5 H 1S 0.00348 -0.06601 0.14787 -0.00086 -0.00665 18 6 H 1S 0.00347 0.06580 0.14802 0.00094 0.00662 19 7 C 1S -0.13384 -0.00735 0.00397 -0.41048 -0.29538 20 1PX 0.25362 -0.00717 -0.00322 0.27614 -0.17455 21 1PY -0.11296 0.00826 0.00497 0.12979 0.48642 22 1PZ -0.25984 -0.00855 -0.01788 -0.14461 0.20271 23 8 H 1S -0.13067 -0.00643 -0.01162 0.10750 0.13449 24 9 C 1S -0.13380 0.00735 0.00382 0.41064 0.29549 25 1PX 0.25379 0.00716 -0.00300 -0.27604 0.17462 26 1PY 0.11338 0.00824 -0.00496 0.12939 0.48656 27 1PZ -0.25964 0.00854 -0.01798 0.14486 -0.20210 28 10 H 1S -0.13065 0.00638 -0.01164 -0.10764 -0.13468 29 11 H 1S 0.00468 0.14437 0.00289 -0.00083 0.01741 30 12 H 1S 0.00471 -0.14439 0.00264 0.00080 -0.01749 31 13 C 1S -0.00012 0.14780 -0.13325 -0.01460 -0.01620 32 1PX 0.00532 -0.02841 -0.10878 -0.00320 -0.00088 33 1PY -0.00059 0.60243 0.09803 -0.00712 -0.01904 34 1PZ -0.00447 0.10816 0.40906 0.01355 0.01147 35 14 H 1S 0.00276 0.06800 -0.10950 0.00046 0.00335 36 15 H 1S 0.00260 0.03873 -0.11099 -0.00025 -0.00324 37 16 C 1S -0.00011 -0.14758 -0.13358 0.01452 0.01622 38 1PX 0.00533 0.02824 -0.10854 0.00314 0.00091 39 1PY 0.00054 0.60271 -0.09750 -0.00717 -0.01902 40 1PZ -0.00448 -0.10823 0.40900 -0.01331 -0.01157 41 17 H 1S 0.00276 -0.06784 -0.10970 -0.00051 -0.00333 42 18 H 1S 0.00264 -0.03855 -0.11099 0.00018 0.00326 43 19 C 1S 0.25702 -0.00002 0.03045 0.00001 -0.00005 44 1PX 0.34785 0.00000 -0.00258 -0.00005 -0.00003 45 1PY 0.00036 0.00207 -0.00015 0.36547 -0.25688 46 1PZ -0.27879 -0.00001 0.02424 0.00024 -0.00021 47 20 H 1S 0.06637 0.00002 -0.03549 -0.00004 0.00010 48 21 H 1S 0.08981 0.00001 -0.01691 0.00001 -0.00005 49 22 O 1S 0.02536 -0.00023 0.00243 0.02543 -0.02586 50 1PX 0.32081 0.00210 0.00708 0.28762 -0.16738 51 1PY 0.14913 -0.00095 0.00007 -0.02065 -0.09301 52 1PZ -0.23269 0.00211 0.00154 -0.23124 0.11883 53 23 O 1S 0.02546 0.00023 0.00245 -0.02546 0.02591 54 1PX 0.32078 -0.00211 0.00728 -0.28764 0.16738 55 1PY -0.14862 -0.00095 -0.00008 -0.02103 -0.09275 56 1PZ -0.23291 -0.00211 0.00138 0.23128 -0.11896 41 42 43 44 45 V V V V V Eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 1 1 C 1S -0.02198 0.08076 -0.09323 0.01056 -0.16825 2 1PX 0.00852 -0.09418 -0.14054 -0.00803 0.26112 3 1PY -0.01283 -0.13717 0.53657 0.00520 -0.11016 4 1PZ -0.01057 0.03739 0.07906 0.00397 -0.25808 5 2 C 1S 0.03148 0.17597 -0.02093 -0.01063 0.30871 6 1PX -0.00459 -0.11474 -0.19583 0.00421 0.18055 7 1PY -0.03647 -0.13586 0.15520 0.01677 -0.21177 8 1PZ 0.01777 0.31981 0.20009 0.00328 -0.11341 9 3 C 1S 0.03110 -0.17598 0.02047 -0.01068 0.30854 10 1PX -0.00438 0.11501 0.19551 0.00410 0.18035 11 1PY 0.03617 -0.13547 0.15517 -0.01692 0.21228 12 1PZ 0.01712 -0.32012 -0.19985 0.00332 -0.11319 13 4 C 1S -0.02214 -0.08075 0.09350 0.01045 -0.16776 14 1PX 0.00872 0.09444 0.13976 -0.00809 0.26093 15 1PY 0.01260 -0.13706 0.53658 -0.00567 0.11141 16 1PZ -0.01063 -0.03766 -0.07829 0.00401 -0.25798 17 5 H 1S 0.01507 0.10612 -0.07506 -0.00470 -0.13728 18 6 H 1S 0.01486 -0.10633 0.07514 -0.00479 -0.13722 19 7 C 1S 0.00507 -0.02534 0.00153 0.00372 0.02897 20 1PX -0.04782 -0.01219 0.01989 -0.00606 -0.00734 21 1PY 0.01029 0.02857 -0.01491 0.00479 0.02640 22 1PZ 0.04069 -0.01971 -0.01709 0.02320 -0.03461 23 8 H 1S 0.03388 0.00188 -0.00464 0.01218 -0.05942 24 9 C 1S 0.00512 0.02529 -0.00156 0.00377 0.02892 25 1PX -0.04780 0.01229 -0.01985 -0.00598 -0.00720 26 1PY -0.01035 0.02859 -0.01491 -0.00470 -0.02632 27 1PZ 0.04074 0.01963 0.01710 0.02312 -0.03453 28 10 H 1S 0.03386 -0.00193 0.00469 0.01213 -0.05931 29 11 H 1S 0.01038 0.00189 0.16744 -0.00736 -0.02015 30 12 H 1S 0.01035 -0.00190 -0.16744 -0.00723 -0.02057 31 13 C 1S -0.05714 0.27278 -0.02983 0.01627 -0.05823 32 1PX 0.09067 0.09643 0.06515 -0.05150 0.14027 33 1PY 0.03149 0.16024 -0.14980 -0.00941 0.02707 34 1PZ 0.03373 -0.41095 -0.08492 -0.01296 0.14307 35 14 H 1S 0.10000 0.05181 0.06760 -0.05445 0.17903 36 15 H 1S -0.04341 0.07207 -0.01826 0.03368 -0.15651 37 16 C 1S -0.05774 -0.27265 0.02995 0.01618 -0.05807 38 1PX 0.09051 -0.09623 -0.06512 -0.05150 0.14040 39 1PY -0.03114 0.15986 -0.14985 0.00956 -0.02743 40 1PZ 0.03452 0.41104 0.08452 -0.01286 0.14290 41 17 H 1S 0.09989 -0.05174 -0.06773 -0.05442 0.17906 42 18 H 1S -0.04357 -0.07214 0.01844 0.03366 -0.15652 43 19 C 1S -0.48801 0.00055 -0.00006 -0.11380 0.05435 44 1PX 0.20081 -0.00028 0.00018 0.47991 0.00339 45 1PY 0.00025 0.00183 0.01684 -0.00023 -0.00006 46 1PZ -0.33587 0.00032 0.00015 0.44869 0.08350 47 20 H 1S 0.60048 -0.00063 -0.00010 -0.37962 -0.12467 48 21 H 1S 0.40678 -0.00052 0.00024 0.61693 -0.00842 49 22 O 1S -0.03143 0.00026 0.00371 -0.00744 0.00261 50 1PX -0.04986 0.00677 0.01444 -0.06630 -0.00180 51 1PY 0.00660 -0.00507 0.00133 0.00128 -0.00428 52 1PZ 0.05715 0.00269 -0.00995 -0.04642 -0.00229 53 23 O 1S -0.03143 -0.00019 -0.00371 -0.00743 0.00262 54 1PX -0.04989 -0.00664 -0.01448 -0.06623 -0.00179 55 1PY -0.00669 -0.00505 0.00133 -0.00128 0.00429 56 1PZ 0.05715 -0.00283 0.00990 -0.04646 -0.00234 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 1 1 C 1S 0.04264 -0.04721 -0.05181 -0.41113 -0.17414 2 1PX -0.12544 0.01523 0.02700 0.12973 -0.04882 3 1PY 0.03192 -0.02165 -0.00585 0.04695 -0.09429 4 1PZ 0.14417 0.00553 -0.02684 -0.08497 0.05041 5 2 C 1S -0.17524 -0.02329 0.06674 0.33517 -0.16734 6 1PX -0.11668 0.00404 0.02391 0.12700 0.11216 7 1PY 0.05915 -0.10421 0.02125 0.00599 -0.31647 8 1PZ 0.00180 -0.01714 -0.02747 -0.12877 -0.00136 9 3 C 1S -0.17526 -0.02257 -0.06696 -0.33518 -0.16770 10 1PX -0.11667 0.00426 -0.02385 -0.12720 0.11190 11 1PY -0.05923 0.10394 0.02240 0.00507 0.31631 12 1PZ 0.00188 -0.01725 0.02738 0.12897 -0.00086 13 4 C 1S 0.04264 -0.04766 0.05125 0.41153 -0.17354 14 1PX -0.12546 0.01544 -0.02681 -0.12993 -0.04918 15 1PY -0.03225 0.02186 -0.00564 0.04654 0.09457 16 1PZ 0.14425 0.00527 0.02690 0.08516 0.05068 17 5 H 1S 0.11828 0.03707 0.01908 0.18668 0.22838 18 6 H 1S 0.11832 0.03730 -0.01864 -0.18687 0.22831 19 7 C 1S 0.03056 -0.30029 0.11705 -0.02601 0.05784 20 1PX 0.01384 -0.04599 0.09054 -0.03650 0.01144 21 1PY 0.02702 -0.27763 0.33935 -0.06147 0.06121 22 1PZ -0.01917 0.18787 -0.30993 0.03619 -0.03981 23 8 H 1S -0.05944 0.50422 -0.48935 0.08497 -0.10775 24 9 C 1S 0.03048 -0.29861 -0.12087 0.02602 0.05784 25 1PX 0.01381 -0.04518 -0.09135 0.03650 0.01151 26 1PY -0.02679 0.27336 0.34250 -0.06142 -0.06114 27 1PZ -0.01897 0.18401 0.31260 -0.03624 -0.03986 28 10 H 1S -0.05911 0.49795 0.49574 -0.08497 -0.10775 29 11 H 1S 0.06443 0.10195 0.06007 0.25920 0.41779 30 12 H 1S 0.06442 0.10261 -0.05895 -0.25982 0.41767 31 13 C 1S 0.06153 -0.02222 0.00172 0.08815 -0.12982 32 1PX 0.38342 0.04437 -0.01764 -0.08853 -0.04528 33 1PY -0.03415 0.00049 -0.01897 -0.01888 0.04129 34 1PZ 0.05111 0.01772 -0.00379 -0.06443 -0.09321 35 14 H 1S 0.30636 0.05276 -0.02877 -0.14701 0.08156 36 15 H 1S -0.35502 -0.02572 0.00707 0.03085 0.17597 37 16 C 1S 0.06160 -0.02223 -0.00198 -0.08790 -0.12993 38 1PX 0.38350 0.04416 0.01790 0.08851 -0.04460 39 1PY 0.03425 -0.00022 -0.01897 -0.01882 -0.04120 40 1PZ 0.05078 0.01762 0.00395 0.06441 -0.09288 41 17 H 1S 0.30641 0.05242 0.02912 0.14673 0.08220 42 18 H 1S -0.35502 -0.02559 -0.00717 -0.03102 0.17537 43 19 C 1S 0.04655 0.07706 0.00045 -0.00002 0.00082 44 1PX 0.00424 0.02597 0.00019 0.00001 -0.01178 45 1PY -0.00008 0.00037 -0.05825 0.01133 -0.00003 46 1PZ 0.09250 -0.00554 -0.00012 -0.00003 0.02572 47 20 H 1S -0.13159 -0.04748 -0.00023 0.00006 -0.03071 48 21 H 1S -0.00038 -0.02397 -0.00013 0.00001 -0.00367 49 22 O 1S 0.00321 -0.00228 0.02446 -0.00470 0.00109 50 1PX -0.01072 0.05542 0.00768 0.00394 -0.01490 51 1PY -0.01182 0.04727 -0.05344 0.01100 -0.01363 52 1PZ -0.01086 -0.06311 0.02640 -0.00332 0.00598 53 23 O 1S 0.00319 -0.00197 -0.02450 0.00470 0.00109 54 1PX -0.01072 0.05554 -0.00696 -0.00393 -0.01490 55 1PY 0.01180 -0.04654 -0.05405 0.01098 0.01361 56 1PZ -0.01087 -0.06280 -0.02722 0.00335 0.00599 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 1 1 C 1S 0.04182 -0.20535 -0.31112 0.03058 0.08694 2 1PX -0.00139 -0.08851 -0.15971 -0.15208 -0.20057 3 1PY 0.09057 -0.18026 0.10846 -0.02311 -0.25306 4 1PZ 0.01832 0.10901 0.19199 0.14782 0.24501 5 2 C 1S -0.09342 0.18489 -0.18477 -0.09364 -0.00810 6 1PX -0.07731 0.02556 0.05281 -0.08344 -0.07913 7 1PY -0.05206 0.20437 -0.20855 0.04544 0.32526 8 1PZ 0.00139 -0.03731 -0.03998 0.08598 -0.03190 9 3 C 1S 0.09380 0.18420 0.18536 0.09372 0.00793 10 1PX 0.07714 0.02571 -0.05278 0.08316 0.07833 11 1PY -0.05258 -0.20363 -0.20927 0.04553 0.32548 12 1PZ -0.00140 -0.03768 0.03979 -0.08556 0.03318 13 4 C 1S -0.04167 -0.20631 0.31066 -0.03024 -0.08594 14 1PX 0.00132 -0.08922 0.15937 0.15213 0.20089 15 1PY 0.09054 0.17970 0.10918 -0.02312 -0.25350 16 1PZ -0.01826 0.10992 -0.19160 -0.14801 -0.24562 17 5 H 1S -0.06354 0.32945 0.35464 0.14177 0.27450 18 6 H 1S 0.06339 0.33063 -0.35383 -0.14221 -0.27573 19 7 C 1S -0.00298 -0.01427 0.00686 -0.00476 0.00404 20 1PX -0.00102 -0.00289 0.01418 0.01213 -0.00094 21 1PY -0.00083 -0.01276 0.02185 0.00369 -0.01158 22 1PZ -0.00152 0.00164 -0.00438 -0.00307 0.00900 23 8 H 1S -0.00166 0.01988 -0.02892 -0.00347 0.00982 24 9 C 1S 0.00286 -0.01426 -0.00691 0.00474 -0.00409 25 1PX 0.00099 -0.00284 -0.01419 -0.01210 0.00100 26 1PY -0.00071 0.01265 0.02187 0.00370 -0.01153 27 1PZ 0.00159 0.00162 0.00440 0.00306 -0.00904 28 10 H 1S 0.00187 0.01976 0.02897 0.00349 -0.00978 29 11 H 1S -0.10331 -0.30031 -0.29313 -0.01178 0.25914 30 12 H 1S 0.10253 -0.30129 0.29216 0.01166 -0.25886 31 13 C 1S -0.07015 -0.17836 -0.07991 0.34655 -0.20351 32 1PX -0.43279 0.02858 0.05019 -0.12573 -0.04745 33 1PY 0.01648 0.11681 0.09706 -0.06346 -0.05348 34 1PZ -0.14276 -0.10110 0.01063 0.21294 -0.00610 35 14 H 1S -0.28206 0.19470 0.11944 -0.37946 0.07903 36 15 H 1S 0.40623 0.17551 0.04280 -0.27820 0.13915 37 16 C 1S 0.07018 -0.17847 0.07905 -0.34741 0.20180 38 1PX 0.43292 0.02839 -0.05006 0.12584 0.04781 39 1PY 0.01650 -0.11699 0.09650 -0.06370 -0.05446 40 1PZ 0.14266 -0.10113 -0.01088 -0.21332 0.00557 41 17 H 1S 0.28208 0.19469 -0.11852 0.38031 -0.07741 42 18 H 1S -0.40635 0.17571 -0.04207 0.27884 -0.13788 43 19 C 1S 0.00001 0.02494 0.00005 0.00005 0.00007 44 1PX 0.00001 -0.00727 -0.00002 -0.00001 -0.00003 45 1PY -0.00716 0.00000 -0.00113 -0.01217 0.00393 46 1PZ -0.00001 0.02459 0.00006 0.00005 0.00010 47 20 H 1S 0.00000 -0.05197 -0.00011 -0.00012 -0.00019 48 21 H 1S 0.00000 -0.01282 -0.00003 -0.00002 -0.00004 49 22 O 1S -0.00009 0.00125 0.00094 0.00096 -0.00029 50 1PX -0.00270 0.00202 -0.00144 -0.00702 0.00112 51 1PY -0.00378 0.00068 -0.00270 -0.00713 0.00347 52 1PZ -0.00370 -0.00978 0.00163 -0.01183 0.00200 53 23 O 1S 0.00009 0.00125 -0.00093 -0.00095 0.00030 54 1PX 0.00273 0.00201 0.00144 0.00702 -0.00113 55 1PY -0.00381 -0.00064 -0.00269 -0.00713 0.00351 56 1PZ 0.00369 -0.00979 -0.00168 0.01178 -0.00208 56 V Eigenvalues -- 0.23991 1 1 C 1S -0.21732 2 1PX -0.02988 3 1PY -0.17212 4 1PZ 0.07073 5 2 C 1S 0.02691 6 1PX 0.12026 7 1PY 0.00348 8 1PZ -0.17845 9 3 C 1S 0.02735 10 1PX 0.12089 11 1PY -0.00164 12 1PZ -0.17853 13 4 C 1S -0.21758 14 1PX -0.02847 15 1PY 0.17084 16 1PZ 0.06907 17 5 H 1S 0.26605 18 6 H 1S 0.26399 19 7 C 1S 0.00727 20 1PX -0.00837 21 1PY 0.00427 22 1PZ 0.00744 23 8 H 1S -0.00400 24 9 C 1S 0.00726 25 1PX -0.00838 26 1PY -0.00434 27 1PZ 0.00738 28 10 H 1S -0.00405 29 11 H 1S -0.01422 30 12 H 1S -0.01524 31 13 C 1S 0.31607 32 1PX -0.06499 33 1PY -0.18823 34 1PZ 0.08953 35 14 H 1S -0.30377 36 15 H 1S -0.23655 37 16 C 1S 0.31636 38 1PX -0.06451 39 1PY 0.18775 40 1PZ 0.08937 41 17 H 1S -0.30339 42 18 H 1S -0.23670 43 19 C 1S -0.02692 44 1PX 0.01303 45 1PY 0.00002 46 1PZ -0.03737 47 20 H 1S 0.07136 48 21 H 1S 0.01444 49 22 O 1S -0.00268 50 1PX 0.00288 51 1PY 0.00666 52 1PZ 0.01517 53 23 O 1S -0.00268 54 1PX 0.00290 55 1PY -0.00667 56 1PZ 0.01518 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10312 2 1PX 0.04830 1.02341 3 1PY 0.03880 0.02678 1.00415 4 1PZ -0.03295 0.00969 -0.01641 1.07084 5 2 C 1S 0.29513 -0.37206 0.21966 0.25795 1.12205 6 1PX 0.34407 0.13072 0.30414 0.62513 -0.02741 7 1PY -0.23365 0.33873 -0.03998 -0.10215 0.05338 8 1PZ -0.26500 0.51664 -0.16697 0.08987 -0.00842 9 3 C 1S 0.00143 0.00025 0.00290 -0.00484 -0.03742 10 1PX -0.00388 -0.00795 0.02124 -0.03311 0.03744 11 1PY -0.00607 -0.01197 0.00813 0.01240 -0.03311 12 1PZ -0.00257 -0.01449 -0.00675 -0.01369 0.01589 13 4 C 1S 0.28539 0.02265 -0.48679 0.02301 0.00142 14 1PX 0.02229 0.37301 -0.02416 0.25345 0.00025 15 1PY 0.48679 0.02474 -0.64929 0.00697 -0.00289 16 1PZ 0.02347 0.25341 -0.00765 0.33088 -0.00484 17 5 H 1S 0.57343 0.42900 0.40013 -0.53906 -0.02059 18 6 H 1S -0.01553 -0.00487 0.01930 -0.00402 0.03787 19 7 C 1S -0.00879 0.01221 -0.00134 0.00843 0.02829 20 1PX 0.00210 -0.01333 0.00047 -0.01357 0.10316 21 1PY -0.00666 0.02097 0.00158 0.01292 0.02268 22 1PZ -0.00464 -0.00549 0.00054 -0.02054 0.09724 23 8 H 1S 0.00218 0.03709 0.00786 0.03173 -0.00256 24 9 C 1S -0.00697 0.05383 0.00762 0.04419 -0.00494 25 1PX -0.01120 0.15582 0.01675 0.12999 -0.01445 26 1PY 0.00157 -0.03163 -0.00529 -0.02769 0.00184 27 1PZ -0.01046 0.14889 0.01992 0.12508 -0.01654 28 10 H 1S 0.00088 -0.01570 -0.00222 -0.01507 0.01299 29 11 H 1S 0.04535 0.00320 -0.06536 0.00571 0.01632 30 12 H 1S -0.01937 0.02777 -0.00937 -0.00570 0.56742 31 13 C 1S -0.02067 0.00078 0.00945 -0.01628 0.00229 32 1PX -0.00382 -0.01314 0.00176 -0.01040 -0.00480 33 1PY -0.01017 0.04401 -0.00827 0.01890 -0.00146 34 1PZ 0.01843 0.02927 -0.01937 0.03141 0.00191 35 14 H 1S 0.00508 -0.00066 -0.00214 0.00023 0.02400 36 15 H 1S 0.00465 0.00351 -0.00171 0.00866 0.01364 37 16 C 1S -0.00117 0.00311 0.00235 -0.01370 0.22986 38 1PX -0.01311 -0.01252 -0.01634 -0.02974 0.11843 39 1PY 0.00122 0.00314 0.00458 -0.01469 0.16016 40 1PZ 0.00670 -0.05211 0.00436 -0.00758 -0.44239 41 17 H 1S 0.03663 -0.00489 0.02866 0.05464 -0.00543 42 18 H 1S 0.00194 -0.06644 -0.00548 -0.05366 -0.00338 43 19 C 1S -0.00174 0.00759 -0.00074 0.00390 0.00191 44 1PX -0.00196 0.00840 -0.00044 0.00497 0.00232 45 1PY -0.00348 -0.00164 -0.00265 -0.00698 0.00323 46 1PZ 0.00052 -0.00894 -0.00053 -0.00737 -0.00204 47 20 H 1S 0.00034 0.00521 0.00102 0.00494 0.00265 48 21 H 1S 0.00226 -0.00787 0.00005 -0.00399 -0.00319 49 22 O 1S 0.00434 -0.00422 0.00182 0.00188 -0.00262 50 1PX 0.00961 0.01415 0.00544 0.02472 -0.02808 51 1PY -0.00458 0.00213 -0.00299 -0.00378 -0.00068 52 1PZ -0.00307 0.01085 -0.00115 0.00872 -0.02866 53 23 O 1S -0.00017 -0.00318 -0.00117 -0.00368 0.00075 54 1PX 0.00494 -0.05581 -0.00662 -0.04618 0.00474 55 1PY 0.00121 -0.00862 -0.00162 -0.00744 0.00138 56 1PZ 0.00053 -0.04982 -0.00469 -0.04295 -0.00091 6 7 8 9 10 6 1PX 0.94910 7 1PY -0.01408 1.04515 8 1PZ -0.00958 -0.00911 0.96432 9 3 C 1S 0.03731 0.03308 0.01585 1.12205 10 1PX -0.21328 -0.07490 -0.12325 -0.02737 0.94925 11 1PY 0.07484 0.03493 0.04531 -0.05339 0.01400 12 1PZ -0.12313 -0.04524 -0.12707 -0.00847 -0.00948 13 4 C 1S -0.00387 0.00607 -0.00256 0.29518 0.34381 14 1PX -0.00792 0.01198 -0.01446 -0.37176 0.13158 15 1PY -0.02123 0.00812 0.00675 -0.22025 -0.30455 16 1PZ -0.03307 -0.01240 -0.01366 0.25793 0.62482 17 5 H 1S -0.00936 0.01512 0.01077 0.03788 0.06149 18 6 H 1S 0.06153 -0.02110 -0.02205 -0.02059 -0.00935 19 7 C 1S -0.12782 -0.05796 -0.07255 -0.00493 0.00383 20 1PX -0.30537 -0.13195 -0.20615 -0.01441 -0.00518 21 1PY -0.08376 -0.01955 -0.04752 -0.00183 -0.01619 22 1PZ -0.28073 -0.09969 -0.15704 -0.01650 0.01291 23 8 H 1S 0.00778 0.00832 -0.00333 0.01298 -0.04386 24 9 C 1S 0.00386 0.00752 0.00194 0.02813 -0.12749 25 1PX -0.00519 -0.00721 -0.00488 0.10290 -0.30534 26 1PY 0.01619 0.01068 0.01218 -0.02267 0.08387 27 1PZ 0.01290 0.00106 0.00682 0.09701 -0.28063 28 10 H 1S -0.04378 -0.01861 -0.02662 -0.00252 0.00774 29 11 H 1S -0.01373 -0.01226 -0.00620 0.56745 -0.11227 30 12 H 1S -0.11265 0.79223 -0.06881 0.01632 -0.01377 31 13 C 1S -0.00075 0.00639 0.00161 0.22989 -0.12814 32 1PX 0.01768 0.00324 0.00901 0.11877 0.06877 33 1PY -0.00633 0.01294 -0.02282 -0.15968 0.05158 34 1PZ 0.01004 0.01533 0.01813 -0.44250 0.23547 35 14 H 1S -0.02092 -0.01948 0.01998 -0.00543 -0.01538 36 15 H 1S 0.02254 -0.00068 0.05130 -0.00337 0.03834 37 16 C 1S -0.12787 -0.19631 0.35806 0.00229 -0.00074 38 1PX 0.06897 -0.06798 0.19545 -0.00481 0.01766 39 1PY -0.05168 -0.02040 0.26398 0.00146 0.00631 40 1PZ 0.23501 0.31061 -0.51467 0.00191 0.01006 41 17 H 1S -0.01535 0.00245 -0.00421 0.02402 -0.02093 42 18 H 1S 0.03833 0.01367 0.02067 0.01363 0.02254 43 19 C 1S -0.01021 -0.00350 -0.00523 0.00190 -0.01021 44 1PX -0.01026 -0.00321 -0.00502 0.00231 -0.01025 45 1PY -0.01317 -0.00147 -0.00336 -0.00321 0.01314 46 1PZ 0.01093 0.00279 0.00576 -0.00204 0.01094 47 20 H 1S -0.01059 -0.00515 -0.00841 0.00265 -0.01060 48 21 H 1S 0.00997 0.00284 0.00585 -0.00318 0.00998 49 22 O 1S 0.00407 -0.00315 -0.00265 0.00075 -0.00381 50 1PX 0.06414 0.02172 0.03684 0.00474 -0.01082 51 1PY -0.00817 -0.00006 0.00440 -0.00137 0.00906 52 1PZ 0.07928 0.03372 0.05573 -0.00090 0.01451 53 23 O 1S -0.00381 -0.00148 -0.00227 -0.00261 0.00407 54 1PX -0.01075 -0.00624 -0.00979 -0.02805 0.06423 55 1PY -0.00908 -0.00511 -0.00622 0.00071 0.00807 56 1PZ 0.01456 0.00885 0.00923 -0.02863 0.07942 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00917 0.96443 13 4 C 1S 0.23421 -0.26484 1.10311 14 1PX -0.33918 0.51631 0.04832 1.02337 15 1PY -0.04075 0.16729 -0.03871 -0.02675 1.00405 16 1PZ 0.10251 0.09012 -0.03301 0.00956 0.01638 17 5 H 1S 0.02117 -0.02204 -0.01553 -0.00487 -0.01929 18 6 H 1S -0.01514 0.01076 0.57341 0.42929 -0.39928 19 7 C 1S -0.00750 0.00190 -0.00698 0.05388 -0.00762 20 1PX 0.00718 -0.00487 -0.01119 0.15555 -0.01670 21 1PY 0.01066 -0.01217 -0.00156 0.03148 -0.00527 22 1PZ -0.00108 0.00682 -0.01046 0.14865 -0.01987 23 8 H 1S 0.01863 -0.02665 0.00089 -0.01572 0.00222 24 9 C 1S 0.05783 -0.07228 -0.00878 0.01215 0.00135 25 1PX 0.13190 -0.20590 0.00209 -0.01338 -0.00047 26 1PY -0.01964 0.04754 0.00666 -0.02095 0.00158 27 1PZ 0.09965 -0.15693 -0.00462 -0.00559 -0.00054 28 10 H 1S -0.00830 -0.00337 0.00218 0.03700 -0.00785 29 11 H 1S -0.79219 -0.06973 -0.01938 0.02773 0.00940 30 12 H 1S 0.01227 -0.00621 0.04535 0.00311 0.06536 31 13 C 1S 0.19589 0.35821 -0.00116 0.00311 -0.00234 32 1PX 0.06798 0.19599 -0.01311 -0.01255 0.01635 33 1PY -0.01976 -0.26336 -0.00124 -0.00310 0.00458 34 1PZ -0.30994 -0.51502 0.00671 -0.05211 -0.00439 35 14 H 1S -0.00244 -0.00423 0.03662 -0.00479 -0.02871 36 15 H 1S -0.01367 0.02066 0.00197 -0.06652 0.00546 37 16 C 1S -0.00639 0.00161 -0.02068 0.00078 -0.00943 38 1PX -0.00324 0.00897 -0.00382 -0.01309 -0.00175 39 1PY 0.01293 0.02281 0.01016 -0.04406 -0.00832 40 1PZ -0.01534 0.01813 0.01844 0.02922 0.01936 41 17 H 1S 0.01945 0.02006 0.00509 -0.00065 0.00214 42 18 H 1S 0.00063 0.05124 0.00464 0.00351 0.00170 43 19 C 1S 0.00350 -0.00522 -0.00174 0.00757 0.00074 44 1PX 0.00321 -0.00502 -0.00195 0.00838 0.00045 45 1PY -0.00147 0.00335 0.00347 0.00166 -0.00264 46 1PZ -0.00279 0.00576 0.00052 -0.00893 0.00053 47 20 H 1S 0.00515 -0.00841 0.00034 0.00519 -0.00102 48 21 H 1S -0.00284 0.00585 0.00225 -0.00784 -0.00005 49 22 O 1S 0.00148 -0.00227 -0.00017 -0.00318 0.00117 50 1PX 0.00627 -0.00981 0.00493 -0.05571 0.00660 51 1PY -0.00509 0.00619 -0.00121 0.00866 -0.00162 52 1PZ -0.00882 0.00919 0.00052 -0.04967 0.00466 53 23 O 1S 0.00314 -0.00264 0.00433 -0.00420 -0.00182 54 1PX -0.02176 0.03688 0.00957 0.01416 -0.00542 55 1PY -0.00002 -0.00445 0.00457 -0.00212 -0.00298 56 1PZ -0.03375 0.05575 -0.00306 0.01084 0.00115 16 17 18 19 20 16 1PZ 1.07073 17 5 H 1S -0.00405 0.85786 18 6 H 1S -0.53948 -0.01407 0.85788 19 7 C 1S 0.04421 0.00694 0.00332 1.13192 20 1PX 0.12970 0.02071 0.00636 0.11106 0.90481 21 1PY 0.02755 0.00248 -0.00045 0.02433 0.08897 22 1PZ 0.12481 0.01826 0.00321 -0.08040 0.12027 23 8 H 1S -0.01507 0.00613 0.00374 0.61662 0.19803 24 9 C 1S 0.00840 0.00332 0.00693 0.32753 0.07612 25 1PX -0.01361 0.00636 0.02072 0.07629 0.43245 26 1PY -0.01289 0.00044 -0.00250 0.48896 -0.03176 27 1PZ -0.02059 0.00322 0.01827 0.05439 0.26121 28 10 H 1S 0.03163 0.00374 0.00613 -0.04415 -0.00488 29 11 H 1S -0.00573 -0.01271 -0.01365 0.00774 -0.01186 30 12 H 1S 0.00573 -0.01365 -0.01271 -0.00364 -0.00915 31 13 C 1S -0.01370 0.00816 0.03886 -0.01114 -0.02325 32 1PX -0.02977 -0.00080 0.01768 -0.00253 -0.00723 33 1PY 0.01468 0.00362 -0.02182 -0.00281 -0.00837 34 1PZ -0.00756 -0.00667 -0.06702 0.01211 0.03732 35 14 H 1S 0.05465 0.00791 -0.00874 0.00260 0.00175 36 15 H 1S -0.05366 0.00062 -0.00056 0.00513 0.01080 37 16 C 1S -0.01630 0.03885 0.00816 -0.00143 -0.00778 38 1PX -0.01036 0.01763 -0.00080 0.00715 0.02713 39 1PY -0.01894 0.02190 -0.00361 0.00162 0.00071 40 1PZ 0.03141 -0.06699 -0.00668 -0.00402 0.01306 41 17 H 1S 0.00025 -0.00875 0.00792 -0.00346 -0.02835 42 18 H 1S 0.00865 -0.00055 0.00061 0.01717 0.04750 43 19 C 1S 0.00389 0.00062 0.00062 0.02066 -0.02161 44 1PX 0.00496 0.00044 0.00044 0.00152 0.01414 45 1PY 0.00698 0.00124 -0.00125 0.04164 0.04741 46 1PZ -0.00736 -0.00037 -0.00037 -0.00453 -0.01908 47 20 H 1S 0.00492 0.00087 0.00087 0.02511 -0.03183 48 21 H 1S -0.00398 -0.00077 -0.00077 0.02857 -0.04288 49 22 O 1S -0.00368 -0.00014 0.00068 0.08769 -0.22704 50 1PX -0.04608 -0.00451 0.00020 0.32829 -0.32209 51 1PY 0.00747 0.00037 -0.00045 -0.16212 0.27042 52 1PZ -0.04280 -0.00570 -0.00184 -0.20600 0.43394 53 23 O 1S 0.00187 0.00067 -0.00014 0.01730 0.02824 54 1PX 0.02466 0.00019 -0.00452 -0.01370 -0.11785 55 1PY 0.00376 0.00045 -0.00036 -0.06931 0.01212 56 1PZ 0.00872 -0.00185 -0.00571 -0.02920 -0.06684 21 22 23 24 25 21 1PY 0.97700 22 1PZ -0.05753 0.97936 23 8 H 1S 0.50340 -0.51541 0.82326 24 9 C 1S -0.48911 0.05355 -0.04414 1.13190 25 1PX 0.03157 0.26120 -0.00496 0.11097 0.90491 26 1PY -0.61491 -0.08299 -0.02904 -0.02415 -0.08917 27 1PZ 0.08180 0.38917 -0.03931 -0.08055 0.12011 28 10 H 1S 0.02914 -0.03919 0.01556 0.61668 0.19855 29 11 H 1S -0.01308 -0.00985 -0.00175 -0.00363 -0.00914 30 12 H 1S 0.00415 0.00261 0.01053 0.00776 -0.01192 31 13 C 1S -0.00297 -0.02211 0.00568 -0.00142 -0.00777 32 1PX 0.00157 -0.00734 0.00183 0.00714 0.02716 33 1PY -0.00276 -0.00173 0.00165 -0.00160 -0.00072 34 1PZ 0.00714 0.03179 -0.00433 -0.00404 0.01301 35 14 H 1S -0.00238 0.00345 -0.00209 -0.00344 -0.02838 36 15 H 1S 0.00231 0.00880 0.00381 0.01713 0.04750 37 16 C 1S 0.00004 -0.00080 -0.00003 -0.01113 -0.02328 38 1PX 0.00534 0.00657 0.00164 -0.00253 -0.00722 39 1PY 0.00444 -0.00132 0.00108 0.00278 0.00831 40 1PZ 0.00080 0.00004 0.00178 0.01211 0.03741 41 17 H 1S -0.00222 -0.01365 0.00657 0.00260 0.00177 42 18 H 1S 0.00799 0.03811 -0.00156 0.00511 0.01080 43 19 C 1S 0.05148 0.03391 0.04572 0.02066 -0.02159 44 1PX 0.02561 -0.00019 0.04741 0.00152 0.01415 45 1PY -0.01970 -0.05645 0.07369 -0.04164 -0.04738 46 1PZ -0.02516 -0.01095 -0.03644 -0.00457 -0.01916 47 20 H 1S 0.00862 0.02732 -0.00598 0.02511 -0.03186 48 21 H 1S 0.00939 0.02793 0.00122 0.02859 -0.04284 49 22 O 1S 0.09763 0.17657 -0.00951 0.01729 0.02824 50 1PX 0.23307 0.45413 -0.00492 -0.01365 -0.11781 51 1PY 0.02756 -0.20082 0.04042 0.06933 -0.01203 52 1PZ -0.14021 -0.10552 0.02739 -0.02902 -0.06680 53 23 O 1S -0.03358 -0.02523 0.02250 0.08772 -0.22701 54 1PX 0.02167 -0.06201 0.05539 0.32823 -0.32162 55 1PY 0.03919 -0.02154 0.04228 0.16250 -0.27099 56 1PZ -0.05422 -0.11461 -0.01223 -0.20591 0.43378 26 27 28 29 30 26 1PY 0.97689 27 1PZ 0.05751 0.97948 28 10 H 1S -0.50285 -0.51567 0.82322 29 11 H 1S -0.00413 0.00258 0.01056 0.87017 30 12 H 1S 0.01314 -0.00990 -0.00175 0.00759 0.87018 31 13 C 1S -0.00003 -0.00078 -0.00005 -0.02142 0.03418 32 1PX -0.00534 0.00660 0.00164 -0.00548 0.00204 33 1PY 0.00444 0.00131 -0.00106 0.00489 0.06294 34 1PZ -0.00079 0.00002 0.00181 0.02921 -0.00348 35 14 H 1S 0.00222 -0.01367 0.00656 -0.00556 -0.00725 36 15 H 1S -0.00801 0.03812 -0.00154 0.00527 -0.00391 37 16 C 1S 0.00299 -0.02214 0.00568 0.03418 -0.02141 38 1PX -0.00156 -0.00733 0.00183 0.00207 -0.00546 39 1PY -0.00274 0.00168 -0.00164 -0.06295 -0.00491 40 1PZ -0.00718 0.03187 -0.00434 -0.00353 0.02921 41 17 H 1S 0.00237 0.00347 -0.00208 -0.00726 -0.00556 42 18 H 1S -0.00233 0.00881 0.00380 -0.00390 0.00527 43 19 C 1S -0.05153 0.03385 0.04573 -0.00056 -0.00056 44 1PX -0.02560 -0.00025 0.04745 -0.00068 -0.00068 45 1PY -0.01979 0.05643 -0.07365 -0.00130 0.00131 46 1PZ 0.02514 -0.01086 -0.03654 0.00141 0.00141 47 20 H 1S -0.00867 0.02730 -0.00598 -0.00090 -0.00090 48 21 H 1S -0.00942 0.02793 0.00121 0.00040 0.00040 49 22 O 1S 0.03361 -0.02517 0.02250 0.00005 -0.00007 50 1PX -0.02163 -0.06204 0.05537 0.00123 0.00028 51 1PY 0.03907 0.02172 -0.04225 0.00145 0.00325 52 1PZ 0.05438 -0.11449 -0.01234 0.00649 0.00512 53 23 O 1S -0.09793 0.17651 -0.00950 -0.00007 0.00005 54 1PX -0.23368 0.45393 -0.00492 0.00030 0.00125 55 1PY 0.02702 0.20117 -0.04046 -0.00324 -0.00146 56 1PZ 0.14056 -0.10512 0.02732 0.00511 0.00652 31 32 33 34 35 31 13 C 1S 1.08577 32 1PX -0.01597 1.14043 33 1PY -0.02328 0.01138 0.99975 34 1PZ 0.04286 0.02558 -0.02744 1.03228 35 14 H 1S 0.50770 -0.76618 -0.27706 0.20984 0.85744 36 15 H 1S 0.50598 0.56691 -0.25938 0.56187 0.01943 37 16 C 1S 0.20129 0.00456 0.43897 -0.02434 -0.00656 38 1PX 0.00476 0.06480 0.00163 -0.00806 0.00729 39 1PY -0.43894 -0.00126 -0.74527 0.01277 0.00897 40 1PZ -0.02479 -0.00805 -0.01362 0.08796 0.00710 41 17 H 1S -0.00657 0.00728 -0.00897 0.00710 -0.02546 42 18 H 1S -0.00503 -0.01063 -0.00340 0.00072 0.04157 43 19 C 1S -0.00962 0.01287 0.00304 -0.00321 0.00385 44 1PX -0.00114 -0.00223 0.00103 -0.00237 0.01133 45 1PY -0.00345 0.00502 0.00143 0.00378 -0.00911 46 1PZ -0.01313 0.02180 0.00822 -0.00688 0.00493 47 20 H 1S -0.00254 -0.00464 0.00134 0.00185 0.02830 48 21 H 1S 0.00444 -0.00638 0.00004 -0.00054 0.00325 49 22 O 1S 0.00040 0.00049 -0.00040 -0.00050 0.00052 50 1PX 0.00594 0.00485 0.00035 -0.01134 -0.00190 51 1PY 0.00022 -0.00175 0.00130 0.00189 0.00084 52 1PZ 0.00978 -0.00229 0.00198 -0.01319 0.00094 53 23 O 1S -0.00726 0.00940 0.00300 0.00084 0.00302 54 1PX -0.01555 0.00534 0.00613 0.00130 0.01911 55 1PY -0.00574 0.00646 0.00330 0.00430 -0.00847 56 1PZ -0.01092 0.00606 0.00670 -0.01157 0.03156 36 37 38 39 40 36 15 H 1S 0.86221 37 16 C 1S -0.00504 1.08578 38 1PX -0.01063 -0.01596 1.14048 39 1PY 0.00339 0.02323 -0.01131 0.99971 40 1PZ 0.00073 0.04288 0.02550 0.02741 1.03231 41 17 H 1S 0.04152 0.50772 -0.76619 0.27649 0.21056 42 18 H 1S -0.03116 0.50598 0.56714 0.25908 0.56179 43 19 C 1S 0.00357 -0.00963 0.01287 -0.00304 -0.00322 44 1PX 0.00136 -0.00114 -0.00223 -0.00103 -0.00238 45 1PY 0.00175 0.00347 -0.00504 0.00144 -0.00378 46 1PZ 0.00129 -0.01313 0.02179 -0.00820 -0.00690 47 20 H 1S 0.00224 -0.00254 -0.00465 -0.00134 0.00185 48 21 H 1S -0.00267 0.00445 -0.00638 -0.00004 -0.00054 49 22 O 1S -0.00017 -0.00725 0.00939 -0.00300 0.00084 50 1PX 0.00053 -0.01555 0.00534 -0.00612 0.00131 51 1PY -0.00180 0.00575 -0.00646 0.00331 -0.00430 52 1PZ -0.00595 -0.01090 0.00605 -0.00667 -0.01159 53 23 O 1S 0.00355 0.00040 0.00049 0.00040 -0.00050 54 1PX 0.00167 0.00596 0.00484 -0.00034 -0.01137 55 1PY 0.00594 -0.00023 0.00174 0.00130 -0.00188 56 1PZ -0.00795 0.00980 -0.00229 -0.00196 -0.01323 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.01942 0.86220 43 19 C 1S 0.00385 0.00357 1.12623 44 1PX 0.01132 0.00137 -0.10620 0.96792 45 1PY 0.00910 -0.00175 -0.00007 0.00000 0.68994 46 1PZ 0.00494 0.00128 0.08691 0.10467 -0.00018 47 20 H 1S 0.02831 0.00224 0.56165 0.13654 -0.00045 48 21 H 1S 0.00325 -0.00267 0.55887 -0.75231 0.00003 49 22 O 1S 0.00302 0.00355 0.06170 0.11831 0.24043 50 1PX 0.01907 0.00169 -0.15781 -0.05800 -0.30158 51 1PY 0.00843 -0.00593 -0.34092 -0.39652 -0.46026 52 1PZ 0.03152 -0.00794 0.12840 0.13378 0.27980 53 23 O 1S 0.00052 -0.00017 0.06169 0.11838 -0.24027 54 1PX -0.00190 0.00052 -0.15792 -0.05825 0.30157 55 1PY -0.00084 0.00181 0.34069 0.39648 -0.45934 56 1PZ 0.00094 -0.00596 0.12878 0.13433 -0.28023 46 47 48 49 50 46 1PZ 1.00723 47 20 H 1S 0.78866 0.87620 48 21 H 1S -0.28068 -0.05663 0.87187 49 22 O 1S -0.09797 0.00236 -0.00020 1.85708 50 1PX 0.13767 -0.05189 0.04514 -0.08206 1.48812 51 1PY 0.32857 0.04116 0.04352 0.25323 -0.02263 52 1PZ -0.00439 -0.06855 0.06229 0.04492 0.31818 53 23 O 1S -0.09825 0.00235 -0.00020 0.02581 -0.03798 54 1PX 0.13813 -0.05186 0.04515 -0.03798 0.00076 55 1PY -0.32905 -0.04111 -0.04357 -0.00415 -0.01790 56 1PZ -0.00511 -0.06856 0.06223 0.03858 0.03040 51 52 53 54 55 51 1PY 1.39658 52 1PZ 0.04689 1.68411 53 23 O 1S 0.00410 0.03860 1.85706 54 1PX 0.01780 0.03036 -0.08198 1.48816 55 1PY 0.16259 0.02783 -0.25331 0.02232 1.39672 56 1PZ -0.02764 0.01455 0.04471 0.31819 -0.04704 56 56 1PZ 1.68382 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10312 2 1PX 0.00000 1.02341 3 1PY 0.00000 0.00000 1.00415 4 1PZ 0.00000 0.00000 0.00000 1.07084 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94910 7 1PY 0.00000 1.04515 8 1PZ 0.00000 0.00000 0.96432 9 3 C 1S 0.00000 0.00000 0.00000 1.12205 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94925 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00000 0.96443 13 4 C 1S 0.00000 0.00000 1.10311 14 1PX 0.00000 0.00000 0.00000 1.02337 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00405 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07073 17 5 H 1S 0.00000 0.85786 18 6 H 1S 0.00000 0.00000 0.85788 19 7 C 1S 0.00000 0.00000 0.00000 1.13192 20 1PX 0.00000 0.00000 0.00000 0.00000 0.90481 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97700 22 1PZ 0.00000 0.97936 23 8 H 1S 0.00000 0.00000 0.82326 24 9 C 1S 0.00000 0.00000 0.00000 1.13190 25 1PX 0.00000 0.00000 0.00000 0.00000 0.90491 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97689 27 1PZ 0.00000 0.97948 28 10 H 1S 0.00000 0.00000 0.82322 29 11 H 1S 0.00000 0.00000 0.00000 0.87017 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87018 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08577 32 1PX 0.00000 1.14043 33 1PY 0.00000 0.00000 0.99975 34 1PZ 0.00000 0.00000 0.00000 1.03228 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85744 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86221 37 16 C 1S 0.00000 1.08578 38 1PX 0.00000 0.00000 1.14048 39 1PY 0.00000 0.00000 0.00000 0.99971 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.00000 0.86220 43 19 C 1S 0.00000 0.00000 1.12623 44 1PX 0.00000 0.00000 0.00000 0.96792 45 1PY 0.00000 0.00000 0.00000 0.00000 0.68994 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.00723 47 20 H 1S 0.00000 0.87620 48 21 H 1S 0.00000 0.00000 0.87187 49 22 O 1S 0.00000 0.00000 0.00000 1.85708 50 1PX 0.00000 0.00000 0.00000 0.00000 1.48812 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.39658 52 1PZ 0.00000 1.68411 53 23 O 1S 0.00000 0.00000 1.85706 54 1PX 0.00000 0.00000 0.00000 1.48816 55 1PY 0.00000 0.00000 0.00000 0.00000 1.39672 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.68382 Gross orbital populations: 1 1 1 C 1S 1.10312 2 1PX 1.02341 3 1PY 1.00415 4 1PZ 1.07084 5 2 C 1S 1.12205 6 1PX 0.94910 7 1PY 1.04515 8 1PZ 0.96432 9 3 C 1S 1.12205 10 1PX 0.94925 11 1PY 1.04517 12 1PZ 0.96443 13 4 C 1S 1.10311 14 1PX 1.02337 15 1PY 1.00405 16 1PZ 1.07073 17 5 H 1S 0.85786 18 6 H 1S 0.85788 19 7 C 1S 1.13192 20 1PX 0.90481 21 1PY 0.97700 22 1PZ 0.97936 23 8 H 1S 0.82326 24 9 C 1S 1.13190 25 1PX 0.90491 26 1PY 0.97689 27 1PZ 0.97948 28 10 H 1S 0.82322 29 11 H 1S 0.87017 30 12 H 1S 0.87018 31 13 C 1S 1.08577 32 1PX 1.14043 33 1PY 0.99975 34 1PZ 1.03228 35 14 H 1S 0.85744 36 15 H 1S 0.86221 37 16 C 1S 1.08578 38 1PX 1.14048 39 1PY 0.99971 40 1PZ 1.03231 41 17 H 1S 0.85745 42 18 H 1S 0.86220 43 19 C 1S 1.12623 44 1PX 0.96792 45 1PY 0.68994 46 1PZ 1.00723 47 20 H 1S 0.87620 48 21 H 1S 0.87187 49 22 O 1S 1.85708 50 1PX 1.48812 51 1PY 1.39658 52 1PZ 1.68411 53 23 O 1S 1.85706 54 1PX 1.48816 55 1PY 1.39672 56 1PZ 1.68382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201530 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080631 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201266 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857857 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 3.993088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823256 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993172 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823220 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870183 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 4.258231 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258279 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857450 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862201 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 3.791320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876202 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871871 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425893 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425768 Mulliken charges: 1 1 C -0.201530 2 C -0.080631 3 C -0.080890 4 C -0.201266 5 H 0.142143 6 H 0.142125 7 C 0.006912 8 H 0.176744 9 C 0.006828 10 H 0.176780 11 H 0.129827 12 H 0.129817 13 C -0.258231 14 H 0.142559 15 H 0.137795 16 C -0.258279 17 H 0.142550 18 H 0.137799 19 C 0.208680 20 H 0.123798 21 H 0.128129 22 O -0.425893 23 O -0.425768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059387 2 C 0.049186 3 C 0.048937 4 C -0.059141 7 C 0.183657 9 C 0.183608 13 C 0.022122 16 C 0.022070 19 C 0.460608 22 O -0.425893 23 O -0.425768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0685 Y= -0.0006 Z= 0.2342 Tot= 0.2441 N-N= 3.833644948201D+02 E-N=-6.904629697008D+02 KE=-3.754906762622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169892 -1.024691 2 O -1.083888 -1.115496 3 O -1.061945 -0.869009 4 O -0.971860 -0.974437 5 O -0.947493 -0.964114 6 O -0.943825 -0.982718 7 O -0.870951 -0.804198 8 O -0.805734 -0.745590 9 O -0.783591 -0.807154 10 O -0.764674 -0.793702 11 O -0.657738 -0.622414 12 O -0.646353 -0.619377 13 O -0.624527 -0.617298 14 O -0.599606 -0.643708 15 O -0.572018 -0.472089 16 O -0.570931 -0.540365 17 O -0.557998 -0.580324 18 O -0.524331 -0.499598 19 O -0.503393 -0.527378 20 O -0.500864 -0.465124 21 O -0.492305 -0.516497 22 O -0.489782 -0.350389 23 O -0.474272 -0.404902 24 O -0.463238 -0.468015 25 O -0.433048 -0.424581 26 O -0.424099 -0.433279 27 O -0.422740 -0.444427 28 O -0.392719 -0.386270 29 O -0.308200 -0.376314 30 O -0.301896 -0.301077 31 V 0.011613 -0.282774 32 V 0.014580 -0.299760 33 V 0.058988 -0.187661 34 V 0.079002 -0.152306 35 V 0.086244 -0.259066 36 V 0.109591 -0.133744 37 V 0.150535 -0.219133 38 V 0.153200 -0.229139 39 V 0.159001 -0.146291 40 V 0.166147 -0.167126 41 V 0.177835 -0.273425 42 V 0.179294 -0.222157 43 V 0.184523 -0.186232 44 V 0.185227 -0.246043 45 V 0.194154 -0.229575 46 V 0.202632 -0.265645 47 V 0.207603 -0.260449 48 V 0.208746 -0.242818 49 V 0.213935 -0.269466 50 V 0.217959 -0.266525 51 V 0.223413 -0.252213 52 V 0.230726 -0.264178 53 V 0.234488 -0.249906 54 V 0.237117 -0.260422 55 V 0.239256 -0.215173 56 V 0.239911 -0.249469 Total kinetic energy from orbitals=-3.754906762622D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C9H12O2|PS4615|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.0260941693,0 .7031593888,-0.6931525228|C,1.09248486,1.3546930525,0.1054208239|C,1.0 932533679,-1.3550114638,0.1057980136|C,2.0263610181,-0.7032173627,-0.6 930081855|H,2.6244971969,1.2482673345,-1.4161587385|H,2.6249279772,-1. 2482055933,-1.4159923518|C,-0.623663522,0.7005240901,-1.0008380323|H,- 0.3596220707,1.4165853264,-1.7557158213|C,-0.6239336263,-0.7002566793, -1.0010200003|H,-0.3594289214,-1.4165174188,-1.7554671006|H,0.93441270 91,-2.4288670052,0.0120988079|H,0.9336133606,2.4285827405,0.0118364507 |C,0.6947349108,-0.7705875458,1.4369495971|H,-0.2983683457,-1.16045377 16,1.7381317064|H,1.4091026716,-1.1423002896,2.2010768472|C,0.69468374 65,0.7703647631,1.4368806244|H,-0.2982584067,1.1602126677,1.7386130229 |H,1.4094902611,1.1421883897,2.2005431013|C,-2.3641042381,0.0001849541 ,0.3451573916|H,-2.2273997317,0.0001174001,1.4341989227|H,-3.404067463 9,0.0002318092,-0.0077014764|O,-1.6969193021,1.1651996241,-0.208874552 2|O,-1.6969826206,-1.1648794107,-0.208930528||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.005433|RMSD=6.443e-009|RMSF=2.026e-005|Dipole=-0.0274 564,-0.0001905,0.0920086|PG=C01 [X(C9H12O2)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:41:14 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0260941693,0.7031593888,-0.6931525228 C,0,1.09248486,1.3546930525,0.1054208239 C,0,1.0932533679,-1.3550114638,0.1057980136 C,0,2.0263610181,-0.7032173627,-0.6930081855 H,0,2.6244971969,1.2482673345,-1.4161587385 H,0,2.6249279772,-1.2482055933,-1.4159923518 C,0,-0.623663522,0.7005240901,-1.0008380323 H,0,-0.3596220707,1.4165853264,-1.7557158213 C,0,-0.6239336263,-0.7002566793,-1.0010200003 H,0,-0.3594289214,-1.4165174188,-1.7554671006 H,0,0.9344127091,-2.4288670052,0.0120988079 H,0,0.9336133606,2.4285827405,0.0118364507 C,0,0.6947349108,-0.7705875458,1.4369495971 H,0,-0.2983683457,-1.1604537716,1.7381317064 H,0,1.4091026716,-1.1423002896,2.2010768472 C,0,0.6946837465,0.7703647631,1.4368806244 H,0,-0.2982584067,1.1602126677,1.7386130229 H,0,1.4094902611,1.1421883897,2.2005431013 C,0,-2.3641042381,0.0001849541,0.3451573916 H,0,-2.2273997317,0.0001174001,1.4341989227 H,0,-3.4040674639,0.0002318092,-0.0077014764 O,0,-1.6969193021,1.1651996241,-0.2088745522 O,0,-1.6969826206,-1.1648794107,-0.208930528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3614 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5075 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1453 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3619 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0735 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R16 R(7,22) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R18 R(9,23) 1.4123 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R22 R(14,20) 2.2717 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4524 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9426 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.157 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1463 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6313 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 88.4255 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.6857 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.1827 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 98.0297 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 97.2521 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 79.4446 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 122.957 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.7976 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.606 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 88.4089 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 120.6901 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.1958 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 98.0328 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 97.2185 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 79.4497 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 122.9148 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 114.8032 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 117.9476 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 120.1433 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.1559 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 107.7781 calculate D2E/DX2 analytically ! ! A26 A(2,7,22) 102.6225 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 131.8374 calculate D2E/DX2 analytically ! ! A28 A(8,7,22) 111.2077 calculate D2E/DX2 analytically ! ! A29 A(9,7,22) 109.2028 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 107.7568 calculate D2E/DX2 analytically ! ! A31 A(3,9,23) 102.6145 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 131.8611 calculate D2E/DX2 analytically ! ! A33 A(7,9,23) 109.2109 calculate D2E/DX2 analytically ! ! A34 A(10,9,23) 111.2162 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 109.9011 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.9324 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 112.8093 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.7658 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.589 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.5659 calculate D2E/DX2 analytically ! ! A41 A(13,14,20) 123.0037 calculate D2E/DX2 analytically ! ! A42 A(2,16,13) 112.8085 calculate D2E/DX2 analytically ! ! A43 A(2,16,17) 109.904 calculate D2E/DX2 analytically ! ! A44 A(2,16,18) 107.9292 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 110.5901 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 109.5656 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.7661 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 115.8968 calculate D2E/DX2 analytically ! ! A49 A(20,19,22) 108.7436 calculate D2E/DX2 analytically ! ! A50 A(20,19,23) 108.7398 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 108.205 calculate D2E/DX2 analytically ! ! A52 A(21,19,23) 108.2055 calculate D2E/DX2 analytically ! ! A53 A(22,19,23) 106.6741 calculate D2E/DX2 analytically ! ! A54 A(14,20,19) 103.8008 calculate D2E/DX2 analytically ! ! A55 A(7,22,19) 107.401 calculate D2E/DX2 analytically ! ! A56 A(9,23,19) 107.4003 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4769 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -92.5495 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.2876 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 35.2993 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 103.5874 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 77.5148 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.7768 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -154.6363 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0112 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 170.1632 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.18 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0055 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.2672 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,22) 173.4664 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6063 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -64.4071 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.1871 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,22) 52.0121 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -33.6375 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -157.5562 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.5541 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 67.2245 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.6942 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -171.5839 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 76.1906 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -47.7281 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -162.6177 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 169.576 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 45.6573 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -69.2324 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.4555 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -103.6144 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 92.522 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -77.5479 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 169.255 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.8149 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -35.2685 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 154.6615 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.2619 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,23) -173.4581 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.6122 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,23) 64.416 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.194 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,23) -52.0021 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 157.5016 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -87.6087 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 33.586 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.687 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 171.5767 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -67.2286 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 47.722 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 162.6116 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -76.1936 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -45.6525 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 69.2372 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -169.5681 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) -0.0024 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -103.4745 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,23) 110.7557 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 103.5367 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 0.0646 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,23) -145.7052 calculate D2E/DX2 analytically ! ! D63 D(22,7,9,3) -110.7765 calculate D2E/DX2 analytically ! ! D64 D(22,7,9,10) 145.7514 calculate D2E/DX2 analytically ! ! D65 D(22,7,9,23) -0.0184 calculate D2E/DX2 analytically ! ! D66 D(2,7,22,19) -112.0958 calculate D2E/DX2 analytically ! ! D67 D(8,7,22,19) 155.2907 calculate D2E/DX2 analytically ! ! D68 D(9,7,22,19) 2.0666 calculate D2E/DX2 analytically ! ! D69 D(3,9,23,19) 112.1003 calculate D2E/DX2 analytically ! ! D70 D(7,9,23,19) -2.0374 calculate D2E/DX2 analytically ! ! D71 D(10,9,23,19) -155.3319 calculate D2E/DX2 analytically ! ! D72 D(3,13,14,20) -98.68 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,20) 145.0592 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,20) 26.5185 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.0298 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.5695 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -120.2273 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.5057 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.0339 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.2372 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.2918 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.1686 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.0347 calculate D2E/DX2 analytically ! ! D84 D(13,14,20,19) 69.2948 calculate D2E/DX2 analytically ! ! D85 D(21,19,20,14) 148.2612 calculate D2E/DX2 analytically ! ! D86 D(22,19,20,14) -89.6327 calculate D2E/DX2 analytically ! ! D87 D(23,19,20,14) 26.1575 calculate D2E/DX2 analytically ! ! D88 D(20,19,22,7) 113.8641 calculate D2E/DX2 analytically ! ! D89 D(21,19,22,7) -119.4725 calculate D2E/DX2 analytically ! ! D90 D(23,19,22,7) -3.2518 calculate D2E/DX2 analytically ! ! D91 D(20,19,23,9) -113.8775 calculate D2E/DX2 analytically ! ! D92 D(21,19,23,9) 119.4612 calculate D2E/DX2 analytically ! ! D93 D(22,19,23,9) 3.2408 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026094 0.703159 -0.693153 2 6 0 1.092485 1.354693 0.105421 3 6 0 1.093253 -1.355011 0.105798 4 6 0 2.026361 -0.703217 -0.693008 5 1 0 2.624497 1.248267 -1.416159 6 1 0 2.624928 -1.248206 -1.415992 7 6 0 -0.623664 0.700524 -1.000838 8 1 0 -0.359622 1.416585 -1.755716 9 6 0 -0.623934 -0.700257 -1.001020 10 1 0 -0.359429 -1.416517 -1.755467 11 1 0 0.934413 -2.428867 0.012099 12 1 0 0.933613 2.428583 0.011836 13 6 0 0.694735 -0.770588 1.436950 14 1 0 -0.298368 -1.160454 1.738132 15 1 0 1.409103 -1.142300 2.201077 16 6 0 0.694684 0.770365 1.436881 17 1 0 -0.298258 1.160213 1.738613 18 1 0 1.409490 1.142188 2.200543 19 6 0 -2.364104 0.000185 0.345157 20 1 0 -2.227400 0.000117 1.434199 21 1 0 -3.404067 0.000232 -0.007701 22 8 0 -1.696919 1.165200 -0.208875 23 8 0 -1.696983 -1.164879 -0.208931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390626 0.000000 3 C 2.396786 2.709705 0.000000 4 C 1.406377 2.396791 1.390545 0.000000 5 H 1.085342 2.161849 3.382029 2.165411 0.000000 6 H 2.165392 3.382035 2.161777 1.085357 2.496473 7 C 2.667563 2.144041 2.897874 3.014611 3.320100 8 H 2.707334 2.361414 3.641130 3.363900 3.008089 9 C 3.014466 2.897089 2.145339 2.668135 3.810694 10 H 3.363371 3.640133 2.361859 2.707325 4.014975 11 H 3.390979 3.788010 1.089576 2.160415 4.291576 12 H 2.160465 1.089604 3.788126 3.391029 2.508267 13 C 2.912350 2.539290 1.507426 2.512864 3.992491 14 H 3.845429 3.305477 2.153828 3.394683 4.928958 15 H 3.487544 3.275209 2.129601 2.991576 4.502931 16 C 2.512809 1.507472 2.539264 2.912256 3.477413 17 H 3.394848 2.153905 3.305865 3.845648 4.301493 18 H 2.991057 2.129598 3.274747 3.486931 3.816808 19 C 4.565753 3.720238 3.721179 4.566043 5.435631 20 H 4.807505 3.823893 3.824626 4.807720 5.763967 21 H 5.518207 4.697483 4.698453 5.518518 6.315452 22 O 3.782702 2.813444 3.773002 4.193827 4.487658 23 O 4.193488 3.772027 2.814360 3.782955 5.094690 6 7 8 9 10 6 H 0.000000 7 C 3.810938 0.000000 8 H 4.015478 1.073453 0.000000 9 C 3.320776 1.400781 2.262840 0.000000 10 H 3.008315 2.262996 2.833103 1.073398 0.000000 11 H 2.508236 3.639606 4.425743 2.538296 2.413124 12 H 4.291621 2.537086 2.412641 3.638883 4.424942 13 C 3.477505 3.137699 4.011048 2.772639 3.423450 14 H 4.301379 3.327313 4.341872 2.796556 3.503502 15 H 3.817412 4.216681 5.033139 3.818647 4.342481 16 C 3.992412 2.772254 3.423716 3.137649 4.010572 17 H 4.929202 2.796747 3.504258 3.327612 4.341875 18 H 4.502288 3.818065 4.342469 4.216565 5.032501 19 C 5.436044 2.308964 3.230760 2.308897 3.230850 20 H 5.764285 2.998657 3.958602 2.998653 3.958553 21 H 6.315906 3.034366 3.785533 3.034223 3.785721 22 O 5.095098 1.412447 2.060164 2.293190 3.293341 23 O 4.488079 2.293221 3.293181 1.412343 2.060133 11 12 13 14 15 11 H 0.000000 12 H 4.857450 0.000000 13 C 2.199440 3.510370 0.000000 14 H 2.471399 4.168820 1.108585 0.000000 15 H 2.583062 4.215456 1.110127 1.769210 0.000000 16 C 3.510350 2.199437 1.540952 2.192023 2.180064 17 H 4.169151 2.471442 2.192037 2.320666 2.903536 18 H 4.215142 2.582965 2.180060 2.903923 2.284489 19 C 4.109919 4.108912 3.338053 2.748586 4.357385 20 H 4.233130 4.232324 3.022063 2.271665 3.888106 21 H 4.972255 4.971191 4.413769 3.747064 5.417628 22 O 4.459826 2.926526 3.489415 3.339976 4.558486 23 O 2.927586 4.458895 2.929966 2.397330 3.931464 16 17 18 19 20 16 C 0.000000 17 H 1.108584 0.000000 18 H 1.110127 1.769212 0.000000 19 C 3.337847 2.748655 4.357367 0.000000 20 H 3.021897 2.271580 3.888262 1.097588 0.000000 21 H 4.413579 3.747162 5.417633 1.098195 1.861081 22 O 2.929875 2.397704 3.931362 1.452359 2.082911 23 O 3.489116 3.339971 4.558322 1.452391 2.082891 21 22 23 21 H 0.000000 22 O 2.076530 0.000000 23 O 2.076563 2.330079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023051 0.703941 -0.702287 2 6 0 1.093577 1.354842 0.101608 3 6 0 1.094900 -1.354862 0.100486 4 6 0 2.023605 -0.702435 -0.702920 5 1 0 2.617482 1.249571 -1.428171 6 1 0 2.618423 -1.246902 -1.429384 7 6 0 -0.628308 0.700927 -0.995852 8 1 0 -0.368438 1.417458 -1.751731 9 6 0 -0.628293 -0.699854 -0.996806 10 1 0 -0.367666 -1.415644 -1.753046 11 1 0 0.935782 -2.428699 0.007043 12 1 0 0.933990 2.428750 0.009464 13 6 0 0.703360 -0.771254 1.434065 14 1 0 -0.288045 -1.161491 1.740318 15 1 0 1.421865 -1.143239 2.194170 16 6 0 0.702994 0.769698 1.434846 17 1 0 -0.288406 1.159174 1.742079 18 1 0 1.421784 1.141249 2.194894 19 6 0 -2.361410 -0.000514 0.359010 20 1 0 -2.218905 -0.001152 1.447308 21 1 0 -3.403238 -0.000488 0.011697 22 8 0 -1.697424 1.164944 -0.197926 23 8 0 -1.697012 -1.165135 -0.199267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999657 1.0978203 1.0232059 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.823011959236 1.330256029789 -1.327130709107 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 2.066560229527 2.560280012766 0.192011477686 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 2.069061205945 -2.560318630221 0.189891880852 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 3.824060010630 -1.327410456315 -1.328326668593 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 4.946324007145 2.361346836846 -2.698851449454 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 4.948102430160 -2.356302483319 -2.701143724421 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 -1.187330101210 1.324559622010 -1.881888231231 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 -0.696247699782 2.678607637952 -3.310292036627 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 -1.187302173108 -1.322531862945 -1.883689570101 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 -0.694787686057 -2.675179913932 -3.312777240160 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 1.768370834051 -4.589575813460 0.013308417080 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 1.764984510087 4.589672282705 0.017884163266 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 1.329158355471 -1.457458417079 2.709989295945 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 -0.544325382907 -2.194900493779 3.288725172255 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 2.686935466953 -2.160409095436 4.146379954456 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 1.328466746152 1.454518978704 2.711465783921 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 -0.545007692413 2.190522306024 3.292052704273 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 2.686781564603 2.156648822241 4.147748816374 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 C19 Shell 19 SP 6 bf 43 - 46 -4.462417576425 -0.000970429792 0.678431031451 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 H20 Shell 20 S 6 bf 47 - 47 -4.193122247152 -0.002177591876 2.735015314518 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 H21 Shell 21 S 6 bf 48 - 48 -6.431188065886 -0.000921597748 0.022104556702 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 O22 Shell 22 SP 6 bf 49 - 52 -3.207666158589 2.201425225728 -0.374025500959 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 O23 Shell 23 SP 6 bf 53 - 56 -3.206887838424 -2.201785222942 -0.376559548192 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 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 383.3644948201 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\ps4615\Desktop\TS comp lab\Exercise 2 - exo - real\start from product\TS_berny_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=911009. 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) = -0.543301651948E-02 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -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=2.53D-01 Max=4.36D+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=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.53D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.18D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.33D-07 Max=1.65D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.62D-08 Max=7.25D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.31 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 -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49230 -0.48978 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05038 0.35477 0.01487 0.14102 0.38366 2 1PX -0.02396 -0.08926 -0.00889 -0.01444 0.01207 3 1PY -0.00887 -0.06375 0.01135 -0.03184 -0.09566 4 1PZ 0.01353 0.07421 0.00398 -0.03792 -0.02333 5 2 C 1S 0.07571 0.34949 0.04546 -0.01385 0.04201 6 1PX -0.01825 0.03891 -0.01520 0.02022 0.12727 7 1PY -0.02593 -0.10880 0.00254 0.00175 -0.03209 8 1PZ 0.00109 0.00643 -0.00276 -0.13299 -0.13713 9 3 C 1S 0.07565 0.34941 -0.04568 -0.01447 0.04555 10 1PX -0.01824 0.03881 0.01512 0.02027 0.12750 11 1PY 0.02591 0.10885 0.00245 -0.00159 0.03218 12 1PZ 0.00112 0.00652 0.00276 -0.13295 -0.13717 13 4 C 1S 0.05037 0.35476 -0.01517 0.14074 0.38555 14 1PX -0.02395 -0.08929 0.00894 -0.01435 0.01138 15 1PY 0.00884 0.06362 0.01130 0.03206 0.09435 16 1PZ 0.01354 0.07427 -0.00403 -0.03796 -0.02275 17 5 H 1S 0.01265 0.10627 0.00629 0.06579 0.16408 18 6 H 1S 0.01265 0.10626 -0.00638 0.06567 0.16495 19 7 C 1S 0.29180 0.07917 0.15748 0.36405 -0.22093 20 1PX -0.13043 0.09774 -0.11559 0.00276 0.01691 21 1PY -0.07017 -0.01755 0.11094 -0.07826 0.04152 22 1PZ 0.10472 -0.00688 0.08474 -0.04919 0.00420 23 8 H 1S 0.07241 0.05051 0.06543 0.16186 -0.08368 24 9 C 1S 0.29186 0.07895 -0.15742 0.36395 -0.22033 25 1PX -0.13049 0.09778 0.11547 0.00272 0.01725 26 1PY 0.06997 0.01772 0.11114 0.07839 -0.04196 27 1PZ 0.10488 -0.00696 -0.08463 -0.04905 0.00415 28 10 H 1S 0.07242 0.05044 -0.06544 0.16176 -0.08314 29 11 H 1S 0.02717 0.11184 -0.02573 -0.00006 0.00030 30 12 H 1S 0.02720 0.11189 0.02568 0.00023 -0.00140 31 13 C 1S 0.08107 0.32366 -0.02513 -0.30804 -0.28283 32 1PX -0.01142 0.03522 0.00479 0.00651 0.03105 33 1PY 0.01309 0.05004 0.01499 -0.05615 -0.05062 34 1PZ -0.02365 -0.07928 0.01050 -0.03809 -0.04098 35 14 H 1S 0.04719 0.11256 -0.02055 -0.14382 -0.13390 36 15 H 1S 0.02515 0.12580 -0.00902 -0.14076 -0.12373 37 16 C 1S 0.08108 0.32370 0.02489 -0.30777 -0.28457 38 1PX -0.01142 0.03523 -0.00484 0.00651 0.03081 39 1PY -0.01307 -0.04992 0.01505 0.05635 0.04964 40 1PZ -0.02367 -0.07936 -0.01044 -0.03814 -0.04032 41 17 H 1S 0.04718 0.11257 0.02047 -0.14371 -0.13469 42 18 H 1S 0.02515 0.12583 0.00892 -0.14063 -0.12453 43 19 C 1S 0.33186 -0.11908 0.00017 -0.34954 0.29619 44 1PX 0.15157 -0.02326 0.00000 0.02435 -0.03452 45 1PY 0.00006 0.00006 0.25061 0.00000 0.00024 46 1PZ -0.11790 0.04120 0.00011 -0.04428 0.00187 47 20 H 1S 0.10826 -0.02763 0.00005 -0.18245 0.12005 48 21 H 1S 0.10121 -0.04738 0.00006 -0.15737 0.14578 49 22 O 1S 0.47119 -0.14665 0.62436 -0.04718 0.05236 50 1PX 0.05740 0.03532 0.05463 0.16516 -0.14889 51 1PY -0.21076 0.05204 -0.08863 0.04790 -0.05389 52 1PZ -0.03235 -0.00505 -0.03469 -0.15663 0.10296 53 23 O 1S 0.47142 -0.14712 -0.62414 -0.04711 0.05168 54 1PX 0.05736 0.03526 -0.05464 0.16512 -0.14849 55 1PY 0.21085 -0.05208 -0.08853 -0.04763 0.05355 56 1PZ -0.03216 -0.00506 0.03465 -0.15669 0.10286 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80573 -0.78359 -0.76467 1 1 C 1S 0.23909 -0.07764 -0.00969 0.29751 -0.19329 2 1PX -0.07877 -0.02540 0.00881 -0.01660 -0.17518 3 1PY 0.16906 0.01734 -0.00580 0.19908 0.22344 4 1PZ 0.06393 -0.01099 0.02733 -0.01125 0.15055 5 2 C 1S 0.45411 -0.02366 0.05731 0.06497 0.36564 6 1PX 0.03431 -0.04072 0.02491 0.17617 -0.02619 7 1PY 0.01873 -0.00084 -0.00336 -0.00854 0.13715 8 1PZ 0.00160 -0.01772 0.11108 -0.23802 -0.01584 9 3 C 1S -0.45380 -0.02350 -0.05777 -0.06523 0.36556 10 1PX -0.03335 -0.04068 -0.02475 -0.17615 -0.02626 11 1PY 0.01891 0.00078 -0.00305 -0.00878 -0.13716 12 1PZ -0.00246 -0.01761 -0.11100 0.23804 -0.01595 13 4 C 1S -0.23640 -0.07759 0.00993 -0.29726 -0.19346 14 1PX 0.07873 -0.02540 -0.00863 0.01656 -0.17500 15 1PY 0.16986 -0.01739 -0.00552 0.19931 -0.22361 16 1PZ -0.06394 -0.01097 -0.02744 0.01129 0.15034 17 5 H 1S 0.10966 -0.03511 -0.01376 0.19248 -0.13852 18 6 H 1S -0.10850 -0.03509 0.01389 -0.19233 -0.13863 19 7 C 1S 0.08144 0.26139 -0.33688 -0.09363 -0.04211 20 1PX 0.05070 0.11496 0.02724 0.02453 0.06288 21 1PY 0.05920 -0.21529 -0.22908 -0.06340 0.08124 22 1PZ 0.00128 -0.11243 0.03600 -0.00902 0.03028 23 8 H 1S 0.07141 0.10568 -0.25177 -0.05406 0.01536 24 9 C 1S -0.08350 0.26137 0.33704 0.09360 -0.04170 25 1PX -0.05043 0.11494 -0.02716 -0.02447 0.06274 26 1PY 0.05878 0.21547 -0.22896 -0.06346 -0.08155 27 1PZ -0.00109 -0.11214 -0.03631 0.00889 0.03011 28 10 H 1S -0.07223 0.10565 0.25184 0.05409 0.01572 29 11 H 1S -0.21777 -0.00840 -0.01298 -0.01923 0.25248 30 12 H 1S 0.21777 -0.00851 0.01263 0.01903 0.25249 31 13 C 1S -0.23543 -0.02619 -0.17088 0.31607 -0.15472 32 1PX -0.02797 -0.02638 -0.01193 -0.02750 0.03893 33 1PY 0.13912 -0.00036 0.09407 -0.17131 -0.15144 34 1PZ 0.07883 -0.00223 -0.00710 0.03222 -0.19141 35 14 H 1S -0.10641 0.00706 -0.09154 0.19325 -0.08793 36 15 H 1S -0.11139 -0.02186 -0.10077 0.17614 -0.10276 37 16 C 1S 0.23355 -0.02640 0.17109 -0.31598 -0.15479 38 1PX 0.02807 -0.02640 0.01187 0.02757 0.03883 39 1PY 0.13956 0.00023 0.09389 -0.17135 0.15161 40 1PZ -0.07896 -0.00220 0.00739 -0.03229 -0.19127 41 17 H 1S 0.10553 0.00696 0.09164 -0.19321 -0.08801 42 18 H 1S 0.11058 -0.02197 0.10090 -0.17607 -0.10277 43 19 C 1S 0.00143 0.43121 0.00006 -0.00001 0.04225 44 1PX -0.00016 -0.09801 -0.00008 -0.00003 -0.02503 45 1PY -0.06683 -0.00013 0.27614 0.10152 0.00022 46 1PZ 0.00003 0.08081 0.00017 0.00004 0.01774 47 20 H 1S 0.00063 0.23111 0.00003 -0.00001 0.02121 48 21 H 1S 0.00070 0.23015 0.00004 0.00000 0.03095 49 22 O 1S -0.09078 -0.37419 0.10967 0.04686 0.03742 50 1PX 0.05440 -0.09077 -0.28283 -0.11645 -0.01541 51 1PY 0.02203 -0.16769 -0.06274 -0.02364 0.03594 52 1PZ -0.02342 0.06995 0.24503 0.06975 0.03455 53 23 O 1S 0.09108 -0.37406 -0.10987 -0.04678 0.03731 54 1PX -0.05580 -0.09085 0.28285 0.11642 -0.01494 55 1PY 0.02248 0.16762 -0.06229 -0.02356 -0.03609 56 1PZ 0.02451 0.07021 -0.24518 -0.06979 0.03408 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59961 -0.57202 1 1 C 1S -0.01420 0.02924 -0.03601 -0.23071 0.01935 2 1PX -0.06879 0.07026 -0.19174 -0.12882 0.05216 3 1PY -0.06261 0.03268 -0.19590 -0.13123 -0.06950 4 1PZ 0.11709 -0.16553 0.15871 0.10406 0.04269 5 2 C 1S 0.02667 -0.01457 -0.05572 0.22121 0.00927 6 1PX 0.01844 -0.11331 -0.03102 -0.13857 -0.00563 7 1PY -0.12932 0.12155 -0.29050 0.17468 -0.02461 8 1PZ 0.03984 -0.06269 -0.01522 -0.00365 0.08074 9 3 C 1S 0.02667 -0.01476 -0.05593 -0.22117 0.00939 10 1PX 0.01830 -0.11303 -0.03104 0.13846 -0.00567 11 1PY 0.12920 -0.12151 0.29066 0.17471 0.02459 12 1PZ 0.03995 -0.06285 -0.01491 0.00383 0.08075 13 4 C 1S -0.01429 0.02944 -0.03576 0.23071 0.01923 14 1PX -0.06884 0.07035 -0.19178 0.12900 0.05197 15 1PY 0.06250 -0.03259 0.19545 -0.13109 0.06959 16 1PZ 0.11716 -0.16565 0.15883 -0.10423 0.04287 17 5 H 1S -0.10084 0.11972 -0.21957 -0.25445 -0.01369 18 6 H 1S -0.10091 0.11993 -0.21933 0.25452 -0.01389 19 7 C 1S -0.07135 0.01616 0.04092 0.03958 -0.02169 20 1PX -0.05308 0.09280 0.14226 0.10790 -0.25451 21 1PY -0.25492 0.06619 0.09472 0.02873 0.18036 22 1PZ 0.25124 0.13364 -0.03153 -0.05777 0.20331 23 8 H 1S -0.26673 0.00220 0.09415 0.08621 -0.07224 24 9 C 1S -0.07135 0.01617 0.04088 -0.03968 -0.02166 25 1PX -0.05319 0.09280 0.14236 -0.10805 -0.25442 26 1PY 0.25460 -0.06637 -0.09469 0.02858 -0.18065 27 1PZ 0.25153 0.13349 -0.03173 0.05803 0.20302 28 10 H 1S -0.26671 0.00232 0.09426 -0.08642 -0.07220 29 11 H 1S -0.07855 0.08643 -0.20898 -0.24497 -0.01433 30 12 H 1S -0.07862 0.08657 -0.20876 0.24500 -0.01433 31 13 C 1S -0.03705 -0.02625 -0.01666 0.16841 -0.00853 32 1PX 0.01442 -0.23285 -0.02051 -0.00307 0.01507 33 1PY 0.03138 -0.06329 0.14515 -0.06483 -0.02042 34 1PZ -0.12955 0.02851 -0.14796 0.17462 -0.08635 35 14 H 1S -0.05284 0.16727 -0.04677 0.12669 -0.02183 36 15 H 1S -0.07538 -0.08114 -0.11855 0.17291 -0.03391 37 16 C 1S -0.03706 -0.02641 -0.01682 -0.16836 -0.00852 38 1PX 0.01443 -0.23289 -0.02043 0.00303 0.01501 39 1PY -0.03126 0.06308 -0.14507 -0.06470 0.02053 40 1PZ -0.12961 0.02847 -0.14823 -0.17463 -0.08625 41 17 H 1S -0.05289 0.16715 -0.04694 -0.12673 -0.02179 42 18 H 1S -0.07536 -0.08135 -0.11866 -0.17285 -0.03386 43 19 C 1S -0.09885 0.01919 0.03059 0.00002 0.14281 44 1PX 0.32122 0.22115 -0.05171 -0.00021 -0.31609 45 1PY 0.00010 -0.00015 -0.00018 0.15649 -0.00024 46 1PZ -0.05324 0.41439 0.23571 -0.00024 0.15155 47 20 H 1S -0.07028 0.30827 0.16743 -0.00024 0.15701 48 21 H 1S -0.23984 -0.20496 0.00450 0.00019 0.25930 49 22 O 1S -0.14365 -0.00049 0.12566 -0.02646 -0.15315 50 1PX 0.11170 0.23581 0.02278 -0.12728 0.31781 51 1PY -0.27365 0.06610 0.21334 -0.04285 -0.00373 52 1PZ 0.09805 0.21851 0.10837 0.11761 -0.29413 53 23 O 1S -0.14366 -0.00047 0.12567 0.02623 -0.15325 54 1PX 0.11166 0.23592 0.02278 0.12720 0.31759 55 1PY 0.27361 -0.06632 -0.21351 -0.04240 0.00432 56 1PZ 0.09834 0.21835 0.10822 -0.11803 -0.29417 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S 0.05165 -0.00184 -0.00948 -0.01724 0.01888 2 1PX 0.03353 0.00228 0.24124 0.18610 -0.03852 3 1PY 0.02472 0.11393 -0.27985 0.02349 -0.16949 4 1PZ -0.07516 0.12500 -0.07054 -0.24680 0.07206 5 2 C 1S -0.11591 -0.02135 0.01448 -0.08573 -0.00343 6 1PX -0.01802 0.20335 -0.15325 -0.15818 -0.00536 7 1PY -0.06132 0.01647 0.04504 0.38786 0.00976 8 1PZ -0.04914 -0.02938 0.35749 -0.06261 0.01721 9 3 C 1S 0.11585 -0.02145 0.01450 0.08574 -0.00418 10 1PX 0.01813 0.20345 -0.15325 0.15773 -0.00696 11 1PY -0.06122 -0.01596 -0.04550 0.38789 -0.01319 12 1PZ 0.04884 -0.02927 0.35752 0.06334 0.01659 13 4 C 1S -0.05166 -0.00170 -0.00940 0.01738 0.01875 14 1PX -0.03372 0.00244 0.24109 -0.18617 -0.03697 15 1PY 0.02459 -0.11409 0.28006 0.02445 0.16918 16 1PZ 0.07529 0.12488 -0.07040 0.24738 0.06989 17 5 H 1S 0.08426 -0.01881 0.02534 0.19911 -0.10473 18 6 H 1S -0.08437 -0.01870 0.02549 -0.19985 -0.10286 19 7 C 1S 0.19177 0.03199 0.03621 -0.03550 -0.06846 20 1PX 0.17337 -0.05659 0.03745 0.02186 -0.08327 21 1PY 0.11864 0.02016 -0.06586 -0.00167 0.37858 22 1PZ -0.25295 -0.04561 -0.06043 0.03179 -0.18572 23 8 H 1S 0.31459 0.03717 0.01938 -0.02047 0.23032 24 9 C 1S -0.19175 0.03212 0.03610 0.03489 -0.06879 25 1PX -0.17348 -0.05646 0.03742 -0.02247 -0.08294 26 1PY 0.11829 -0.02016 0.06599 -0.00514 -0.37831 27 1PZ 0.25308 -0.04566 -0.06025 -0.03356 -0.18573 28 10 H 1S -0.31460 0.03724 0.01922 0.02264 0.23000 29 11 H 1S 0.09262 -0.02029 0.03741 -0.26621 0.01396 30 12 H 1S -0.09274 -0.01995 0.03743 0.26627 0.01159 31 13 C 1S -0.07155 -0.02971 -0.00611 0.03421 -0.00932 32 1PX 0.03923 0.37893 0.19593 0.19680 -0.07204 33 1PY 0.02628 -0.00872 -0.26761 0.01268 -0.07318 34 1PZ -0.10032 0.20933 -0.22537 -0.13330 0.00911 35 14 H 1S -0.08444 -0.18902 -0.10306 -0.14714 0.06287 36 15 H 1S -0.07026 0.26064 0.04157 0.03999 -0.01881 37 16 C 1S 0.07155 -0.02987 -0.00609 -0.03423 -0.00900 38 1PX -0.03916 0.37895 0.19574 -0.19749 -0.07012 39 1PY 0.02597 0.00864 0.26794 0.01282 0.07303 40 1PZ 0.10053 0.20918 -0.22510 0.13311 0.00810 41 17 H 1S 0.08444 -0.18903 -0.10307 0.14765 0.06146 42 18 H 1S 0.07030 0.26053 0.04166 -0.04046 -0.01831 43 19 C 1S 0.00002 0.04253 -0.00936 0.00027 0.06160 44 1PX -0.00007 0.16899 0.03552 0.00173 0.35335 45 1PY 0.33315 -0.00023 0.00010 -0.03275 0.00028 46 1PZ 0.00043 0.31637 0.06646 -0.00057 -0.10005 47 20 H 1S 0.00017 0.24274 0.03330 -0.00007 0.00031 48 21 H 1S -0.00003 -0.16499 -0.04641 -0.00102 -0.20870 49 22 O 1S -0.08271 -0.00334 0.04424 0.01726 -0.12852 50 1PX -0.27870 0.12132 -0.04550 0.06750 -0.01446 51 1PY -0.12356 0.01070 0.06028 0.07491 -0.29058 52 1PZ 0.16006 0.06675 0.07989 0.10085 -0.06374 53 23 O 1S 0.08273 -0.00340 0.04437 -0.01845 -0.12834 54 1PX 0.27891 0.12125 -0.04536 -0.06782 -0.01388 55 1PY -0.12348 -0.01062 -0.06062 0.07776 0.28991 56 1PZ -0.16018 0.06680 0.07974 -0.10117 -0.06243 21 22 23 24 25 O O O O O Eigenvalues -- -0.49230 -0.48978 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.04985 -0.01914 0.03622 0.03290 0.03490 2 1PX 0.14901 0.00548 -0.09607 0.12822 0.11440 3 1PY 0.27650 -0.00573 -0.00213 0.13885 0.00606 4 1PZ -0.14264 0.02220 0.01888 0.20996 -0.11033 5 2 C 1S 0.01077 -0.00468 0.01377 0.01677 0.03819 6 1PX -0.03070 0.05494 -0.08425 0.21092 -0.15255 7 1PY -0.07769 0.05109 -0.21804 -0.03137 -0.11194 8 1PZ 0.09083 0.01567 -0.06908 0.11263 0.19972 9 3 C 1S 0.01071 0.00469 -0.01375 0.01669 -0.03819 10 1PX -0.03088 -0.05484 0.08379 0.21094 0.15288 11 1PY 0.07729 0.05109 -0.21808 0.03100 -0.11145 12 1PZ 0.09085 -0.01540 0.06868 0.11247 -0.19954 13 4 C 1S -0.04986 0.01912 -0.03631 0.03281 -0.03488 14 1PX 0.14936 -0.00525 0.09580 0.12849 -0.11405 15 1PY -0.27626 -0.00594 -0.00163 -0.13893 0.00564 16 1PZ -0.14310 -0.02216 -0.01947 0.20974 0.11067 17 5 H 1S 0.21420 -0.02201 -0.03019 0.02041 0.14134 18 6 H 1S 0.21436 0.02216 0.03016 0.02044 -0.14125 19 7 C 1S -0.01075 -0.07849 -0.00354 -0.01109 -0.01932 20 1PX 0.00330 0.06749 0.17499 -0.23579 -0.05461 21 1PY 0.12781 0.02954 0.03178 -0.18091 -0.01836 22 1PZ -0.04944 -0.19022 0.06387 -0.23232 -0.04645 23 8 H 1S 0.08626 0.08723 0.01584 -0.03588 -0.01327 24 9 C 1S -0.01086 0.07846 0.00356 -0.01104 0.01935 25 1PX 0.00345 -0.06765 -0.17451 -0.23611 0.05486 26 1PY -0.12777 0.02948 0.03122 0.18120 -0.01872 27 1PZ -0.04963 0.18998 -0.06346 -0.23231 0.04650 28 10 H 1S 0.08626 -0.08721 -0.01571 -0.03604 0.01351 29 11 H 1S -0.05407 -0.03182 0.14370 -0.05199 0.06749 30 12 H 1S -0.05428 0.03179 -0.14360 -0.05221 -0.06771 31 13 C 1S 0.07684 -0.00365 -0.01632 0.00299 -0.02705 32 1PX 0.10250 -0.10199 0.21895 -0.19415 0.21466 33 1PY 0.35738 0.00657 -0.01082 -0.07748 0.01817 34 1PZ -0.27579 -0.05703 0.11474 -0.09531 0.33315 35 14 H 1S -0.17748 0.06034 -0.14774 0.13991 -0.08588 36 15 H 1S -0.14197 -0.08143 0.16254 -0.13109 0.28051 37 16 C 1S 0.07687 0.00371 0.01636 0.00296 0.02702 38 1PX 0.10291 0.10185 -0.21843 -0.19467 -0.21478 39 1PY -0.35706 0.00644 -0.01125 0.07746 0.01867 40 1PZ -0.27624 0.05663 -0.11456 -0.09578 -0.33314 41 17 H 1S -0.17774 -0.06029 0.14723 0.14011 0.08586 42 18 H 1S -0.14177 0.08117 -0.16230 -0.13167 -0.28048 43 19 C 1S 0.03242 -0.00003 0.00006 -0.04676 0.00003 44 1PX 0.11565 0.00007 0.00008 0.07386 -0.00003 45 1PY 0.00013 -0.21963 -0.07709 -0.00010 -0.00726 46 1PZ 0.00511 0.00002 -0.00022 0.24120 -0.00018 47 20 H 1S 0.01921 0.00011 -0.00013 0.20764 -0.00015 48 21 H 1S -0.07114 -0.00008 0.00003 -0.15808 0.00010 49 22 O 1S -0.02836 0.18117 0.06996 0.03582 -0.00048 50 1PX 0.00016 -0.24864 0.19534 -0.14981 -0.21355 51 1PY -0.07248 0.52879 0.26984 0.08545 -0.00761 52 1PZ 0.00808 -0.11908 0.37930 -0.16014 -0.27525 53 23 O 1S -0.02818 -0.18108 -0.07005 0.03584 0.00044 54 1PX 0.00011 0.24833 -0.19536 -0.15059 0.21380 55 1PY 0.07194 0.52860 0.27045 -0.08526 -0.00774 56 1PZ 0.00829 0.11962 -0.37879 -0.16135 0.27552 26 27 28 29 30 O O O O O Eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 1 1 C 1S 0.00168 0.00099 0.02780 0.00686 -0.00547 2 1PX 0.20913 0.01125 0.31970 0.19112 0.24508 3 1PY -0.00706 0.28810 -0.03905 0.04040 0.02345 4 1PZ -0.14615 0.02132 0.34852 0.25882 0.20238 5 2 C 1S -0.00351 -0.02609 -0.03121 -0.05266 -0.01135 6 1PX -0.09103 0.07429 0.17466 0.41451 -0.04652 7 1PY -0.00756 -0.27533 0.13432 0.14900 -0.01929 8 1PZ 0.29357 0.06881 0.05936 0.25791 -0.04103 9 3 C 1S 0.00362 -0.02600 -0.03114 0.05275 -0.01021 10 1PX 0.09032 0.07474 0.17484 -0.41374 -0.05510 11 1PY -0.00913 0.27518 -0.13441 0.14862 0.02236 12 1PZ -0.29419 0.06738 0.05949 -0.25696 -0.04634 13 4 C 1S -0.00172 0.00100 0.02777 -0.00674 -0.00561 14 1PX -0.20930 0.01024 0.31990 -0.19624 0.24086 15 1PY -0.00523 -0.28817 0.03899 0.04087 -0.02258 16 1PZ 0.14583 0.02202 0.34847 -0.26288 0.19679 17 5 H 1S 0.18236 0.11945 -0.04921 -0.04899 0.01121 18 6 H 1S -0.18322 0.11832 -0.04911 0.04879 0.01220 19 7 C 1S 0.03263 0.02054 0.04822 -0.00312 0.06850 20 1PX 0.06012 0.09839 0.06351 -0.13330 0.33478 21 1PY 0.03008 0.11268 0.04028 0.01397 0.09811 22 1PZ 0.00796 0.05174 0.00324 -0.17081 0.30246 23 8 H 1S 0.04368 0.06288 0.06768 0.09665 -0.01145 24 9 C 1S -0.03272 0.02019 0.04818 0.00174 0.06833 25 1PX -0.06075 0.09787 0.06354 0.12655 0.33749 26 1PY 0.03083 -0.11246 -0.04022 0.01583 -0.09811 27 1PZ -0.00828 0.05153 0.00322 0.16472 0.30590 28 10 H 1S -0.04408 0.06253 0.06761 -0.09624 -0.01335 29 11 H 1S 0.01801 -0.26590 0.07863 -0.03188 -0.01853 30 12 H 1S -0.01612 -0.26607 0.07855 0.03228 -0.01795 31 13 C 1S 0.00812 -0.01460 -0.01374 0.02638 -0.02700 32 1PX -0.32660 -0.02093 -0.07684 0.12547 -0.00477 33 1PY 0.01146 -0.38211 0.14731 0.01177 -0.00320 34 1PZ 0.20231 -0.03881 0.03456 0.04520 0.06266 35 14 H 1S 0.27504 0.10761 0.02096 -0.09896 -0.00432 36 15 H 1S -0.05959 0.06457 -0.07343 0.13432 0.02579 37 16 C 1S -0.00801 -0.01466 -0.01374 -0.02582 -0.02756 38 1PX 0.32685 -0.01865 -0.07653 -0.12529 -0.00720 39 1PY 0.00922 0.38219 -0.14741 0.01168 0.00335 40 1PZ -0.20204 -0.03948 0.03464 -0.04646 0.06185 41 17 H 1S -0.27591 0.10562 0.02082 0.09892 -0.00233 42 18 H 1S 0.05940 0.06528 -0.07319 -0.13480 0.02312 43 19 C 1S -0.00005 0.01466 0.00329 -0.00023 0.02335 44 1PX 0.00015 -0.04335 -0.09899 -0.00102 0.09256 45 1PY 0.01704 0.00012 0.00009 0.00793 0.00006 46 1PZ 0.00049 -0.14752 -0.17303 -0.00050 0.04134 47 20 H 1S 0.00040 -0.12827 -0.19051 -0.00137 0.12303 48 21 H 1S -0.00032 0.09698 0.16404 0.00146 -0.13197 49 22 O 1S 0.00478 -0.01621 -0.00315 -0.00599 -0.00178 50 1PX 0.13218 0.10106 0.18331 0.10568 -0.23785 51 1PY 0.03932 -0.03566 0.00325 -0.00159 -0.01270 52 1PZ 0.22850 0.12470 0.28286 0.12489 -0.30013 53 23 O 1S -0.00467 -0.01628 -0.00314 0.00602 -0.00169 54 1PX -0.13289 0.09986 0.18306 -0.10051 -0.23998 55 1PY 0.03926 0.03599 -0.00341 -0.00177 0.01294 56 1PZ -0.22914 0.12272 0.28242 -0.11837 -0.30261 31 32 33 34 35 V V V V V Eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 1 1 C 1S -0.00944 0.00207 0.00059 -0.00892 -0.03850 2 1PX -0.30182 -0.20116 -0.10866 0.02406 -0.31774 3 1PY -0.01334 -0.04164 0.00403 -0.00090 -0.00243 4 1PZ -0.26925 -0.18855 -0.08883 0.01218 -0.31261 5 2 C 1S 0.00978 -0.08575 -0.00781 0.00913 -0.06435 6 1PX 0.00127 0.46485 0.03561 -0.02503 0.33866 7 1PY -0.00303 0.16421 0.01000 -0.00574 0.12362 8 1PZ -0.01603 0.29608 0.01338 -0.01311 0.18246 9 3 C 1S -0.01354 -0.08509 0.00783 0.00914 0.06412 10 1PX 0.01932 0.46487 -0.03588 -0.02521 -0.33820 11 1PY -0.01033 -0.16401 0.01009 0.00580 0.12342 12 1PZ 0.02907 0.29510 -0.01353 -0.01318 -0.18208 13 4 C 1S 0.00950 0.00159 -0.00058 -0.00887 0.03847 14 1PX 0.29254 -0.21477 0.10873 0.02415 0.31772 15 1PY -0.01146 0.04219 0.00400 0.00088 -0.00242 16 1PZ 0.26050 -0.20060 0.08894 0.01232 0.31243 17 5 H 1S 0.00473 -0.03723 -0.00098 0.00225 -0.00837 18 6 H 1S -0.00638 -0.03700 0.00100 0.00224 0.00829 19 7 C 1S -0.13951 0.03915 0.06162 -0.14432 0.06316 20 1PX -0.30554 0.20675 -0.31358 0.23767 0.26506 21 1PY -0.11428 0.03039 0.13987 -0.08389 0.03806 22 1PZ -0.38136 0.13527 0.09162 -0.18441 0.18819 23 8 H 1S 0.10071 0.03585 -0.08543 0.01402 -0.01668 24 9 C 1S 0.14090 0.03277 -0.06170 -0.14437 -0.06292 25 1PX 0.31464 0.19338 0.31342 0.23729 -0.26469 26 1PY -0.11581 -0.02530 0.14008 0.08412 0.03811 27 1PZ 0.38709 0.11836 -0.09144 -0.18440 -0.18798 28 10 H 1S -0.09889 0.04026 0.08552 0.01405 0.01662 29 11 H 1S -0.00968 0.01232 0.00011 -0.00022 0.02688 30 12 H 1S 0.01033 0.01195 -0.00010 -0.00023 -0.02686 31 13 C 1S -0.02824 0.02207 0.00256 0.00748 0.00622 32 1PX -0.01728 -0.01405 -0.01599 -0.00831 -0.00964 33 1PY 0.02942 0.02112 0.00741 -0.00516 0.08128 34 1PZ 0.06191 -0.03360 0.01852 0.00202 0.03780 35 14 H 1S 0.00576 0.03913 -0.00513 -0.00526 -0.02795 36 15 H 1S 0.00897 -0.08971 0.00341 -0.00189 0.06957 37 16 C 1S 0.02922 0.02079 -0.00256 0.00748 -0.00618 38 1PX 0.01657 -0.01477 0.01596 -0.00830 0.00961 39 1PY 0.02854 -0.02242 0.00746 0.00519 0.08130 40 1PZ -0.06340 -0.03084 -0.01851 0.00200 -0.03776 41 17 H 1S -0.00405 0.03926 0.00508 -0.00523 0.02797 42 18 H 1S -0.01290 -0.08915 -0.00335 -0.00193 -0.06966 43 19 C 1S 0.00025 0.01093 -0.00009 -0.32598 0.00017 44 1PX 0.00023 0.00949 -0.00022 -0.35105 0.00020 45 1PY -0.16385 0.00385 0.65032 -0.00029 -0.04089 46 1PZ -0.00051 -0.01913 0.00048 0.29215 -0.00020 47 20 H 1S 0.00056 0.02479 0.00001 0.08414 0.00001 48 21 H 1S -0.00016 -0.00627 0.00000 0.09257 0.00000 49 22 O 1S 0.05079 0.00993 -0.19320 0.16565 0.01841 50 1PX 0.11892 -0.00238 0.03126 0.12053 -0.04335 51 1PY -0.08222 -0.01161 0.30097 -0.40804 -0.02572 52 1PZ 0.10144 -0.07571 -0.01330 -0.07704 -0.05661 53 23 O 1S -0.05029 0.01229 0.19324 0.16559 -0.01847 54 1PX -0.11894 0.00274 -0.03149 0.12035 0.04350 55 1PY -0.08151 0.01553 0.30112 0.40806 -0.02606 56 1PZ -0.10493 -0.07127 0.01365 -0.07655 0.05643 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 1 1 C 1S -0.00536 0.00978 -0.00045 0.00023 -0.00459 2 1PX 0.01879 0.02557 -0.10637 0.02159 -0.01259 3 1PY 0.00260 0.12898 0.01441 -0.01567 0.02384 4 1PZ 0.01345 0.06660 0.06650 0.00849 -0.00404 5 2 C 1S 0.00419 -0.07554 0.17604 -0.00228 -0.00747 6 1PX -0.02852 -0.05744 -0.15623 -0.00853 -0.00458 7 1PY -0.00642 0.13114 -0.13357 -0.00885 0.00542 8 1PZ -0.01763 -0.15197 0.39498 -0.02078 -0.00656 9 3 C 1S 0.00415 0.07530 0.17613 0.00243 0.00744 10 1PX -0.02835 0.05753 -0.15625 0.00847 0.00458 11 1PY 0.00635 0.13080 0.13327 -0.00877 0.00536 12 1PZ -0.01752 0.15144 0.39510 0.02099 0.00650 13 4 C 1S -0.00537 -0.00980 -0.00049 -0.00026 0.00461 14 1PX 0.01863 -0.02552 -0.10626 -0.02161 0.01255 15 1PY -0.00262 0.12906 -0.01424 -0.01566 0.02383 16 1PZ 0.01331 -0.06657 0.06644 -0.00849 0.00406 17 5 H 1S 0.00348 -0.06601 0.14787 -0.00086 -0.00665 18 6 H 1S 0.00347 0.06580 0.14802 0.00094 0.00662 19 7 C 1S -0.13384 -0.00735 0.00397 -0.41048 -0.29538 20 1PX 0.25362 -0.00717 -0.00322 0.27614 -0.17455 21 1PY -0.11296 0.00826 0.00497 0.12979 0.48642 22 1PZ -0.25984 -0.00855 -0.01788 -0.14461 0.20271 23 8 H 1S -0.13067 -0.00643 -0.01162 0.10750 0.13449 24 9 C 1S -0.13380 0.00735 0.00382 0.41064 0.29549 25 1PX 0.25379 0.00716 -0.00300 -0.27604 0.17462 26 1PY 0.11338 0.00824 -0.00496 0.12939 0.48656 27 1PZ -0.25964 0.00854 -0.01798 0.14486 -0.20210 28 10 H 1S -0.13065 0.00638 -0.01164 -0.10764 -0.13468 29 11 H 1S 0.00468 0.14437 0.00289 -0.00083 0.01741 30 12 H 1S 0.00471 -0.14439 0.00264 0.00080 -0.01749 31 13 C 1S -0.00012 0.14780 -0.13325 -0.01460 -0.01620 32 1PX 0.00532 -0.02841 -0.10878 -0.00320 -0.00088 33 1PY -0.00059 0.60243 0.09803 -0.00712 -0.01904 34 1PZ -0.00447 0.10816 0.40906 0.01355 0.01147 35 14 H 1S 0.00276 0.06800 -0.10950 0.00046 0.00335 36 15 H 1S 0.00260 0.03873 -0.11099 -0.00025 -0.00324 37 16 C 1S -0.00011 -0.14758 -0.13358 0.01452 0.01622 38 1PX 0.00533 0.02824 -0.10854 0.00314 0.00091 39 1PY 0.00054 0.60271 -0.09750 -0.00717 -0.01902 40 1PZ -0.00448 -0.10823 0.40900 -0.01331 -0.01157 41 17 H 1S 0.00276 -0.06784 -0.10970 -0.00051 -0.00333 42 18 H 1S 0.00264 -0.03855 -0.11099 0.00018 0.00326 43 19 C 1S 0.25702 -0.00002 0.03045 0.00001 -0.00005 44 1PX 0.34785 0.00000 -0.00258 -0.00005 -0.00003 45 1PY 0.00036 0.00207 -0.00015 0.36547 -0.25688 46 1PZ -0.27879 -0.00001 0.02424 0.00024 -0.00021 47 20 H 1S 0.06637 0.00002 -0.03549 -0.00004 0.00010 48 21 H 1S 0.08981 0.00001 -0.01691 0.00001 -0.00005 49 22 O 1S 0.02536 -0.00023 0.00243 0.02543 -0.02586 50 1PX 0.32081 0.00210 0.00708 0.28762 -0.16738 51 1PY 0.14913 -0.00095 0.00007 -0.02065 -0.09301 52 1PZ -0.23269 0.00211 0.00154 -0.23124 0.11883 53 23 O 1S 0.02546 0.00023 0.00245 -0.02546 0.02591 54 1PX 0.32078 -0.00211 0.00728 -0.28764 0.16738 55 1PY -0.14862 -0.00095 -0.00008 -0.02103 -0.09275 56 1PZ -0.23291 -0.00211 0.00138 0.23128 -0.11896 41 42 43 44 45 V V V V V Eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 1 1 C 1S -0.02198 0.08076 -0.09323 0.01056 -0.16825 2 1PX 0.00852 -0.09418 -0.14054 -0.00803 0.26112 3 1PY -0.01283 -0.13717 0.53657 0.00520 -0.11016 4 1PZ -0.01057 0.03739 0.07906 0.00397 -0.25808 5 2 C 1S 0.03148 0.17597 -0.02093 -0.01063 0.30871 6 1PX -0.00459 -0.11474 -0.19583 0.00421 0.18055 7 1PY -0.03647 -0.13586 0.15520 0.01677 -0.21177 8 1PZ 0.01777 0.31981 0.20009 0.00328 -0.11341 9 3 C 1S 0.03110 -0.17598 0.02047 -0.01068 0.30854 10 1PX -0.00438 0.11501 0.19551 0.00410 0.18035 11 1PY 0.03617 -0.13547 0.15517 -0.01692 0.21228 12 1PZ 0.01712 -0.32012 -0.19985 0.00332 -0.11319 13 4 C 1S -0.02214 -0.08075 0.09350 0.01045 -0.16776 14 1PX 0.00872 0.09444 0.13976 -0.00809 0.26093 15 1PY 0.01260 -0.13706 0.53658 -0.00567 0.11141 16 1PZ -0.01063 -0.03766 -0.07829 0.00401 -0.25798 17 5 H 1S 0.01507 0.10612 -0.07506 -0.00470 -0.13728 18 6 H 1S 0.01486 -0.10633 0.07514 -0.00479 -0.13722 19 7 C 1S 0.00507 -0.02534 0.00153 0.00372 0.02897 20 1PX -0.04782 -0.01219 0.01989 -0.00606 -0.00734 21 1PY 0.01029 0.02857 -0.01491 0.00479 0.02640 22 1PZ 0.04069 -0.01971 -0.01709 0.02320 -0.03461 23 8 H 1S 0.03388 0.00188 -0.00464 0.01218 -0.05942 24 9 C 1S 0.00512 0.02529 -0.00156 0.00377 0.02892 25 1PX -0.04780 0.01229 -0.01985 -0.00598 -0.00720 26 1PY -0.01035 0.02859 -0.01491 -0.00470 -0.02632 27 1PZ 0.04074 0.01963 0.01710 0.02312 -0.03453 28 10 H 1S 0.03386 -0.00193 0.00469 0.01213 -0.05931 29 11 H 1S 0.01038 0.00189 0.16744 -0.00736 -0.02015 30 12 H 1S 0.01035 -0.00190 -0.16744 -0.00723 -0.02057 31 13 C 1S -0.05714 0.27278 -0.02983 0.01627 -0.05823 32 1PX 0.09067 0.09643 0.06515 -0.05150 0.14027 33 1PY 0.03149 0.16024 -0.14980 -0.00941 0.02707 34 1PZ 0.03373 -0.41095 -0.08492 -0.01296 0.14307 35 14 H 1S 0.10000 0.05181 0.06760 -0.05445 0.17903 36 15 H 1S -0.04341 0.07207 -0.01826 0.03368 -0.15651 37 16 C 1S -0.05774 -0.27265 0.02995 0.01618 -0.05807 38 1PX 0.09051 -0.09623 -0.06512 -0.05150 0.14040 39 1PY -0.03114 0.15986 -0.14985 0.00956 -0.02743 40 1PZ 0.03452 0.41104 0.08452 -0.01286 0.14290 41 17 H 1S 0.09989 -0.05174 -0.06773 -0.05442 0.17906 42 18 H 1S -0.04357 -0.07214 0.01844 0.03366 -0.15652 43 19 C 1S -0.48801 0.00055 -0.00006 -0.11380 0.05435 44 1PX 0.20081 -0.00028 0.00018 0.47991 0.00339 45 1PY 0.00025 0.00183 0.01684 -0.00023 -0.00006 46 1PZ -0.33587 0.00032 0.00015 0.44869 0.08350 47 20 H 1S 0.60048 -0.00063 -0.00010 -0.37962 -0.12467 48 21 H 1S 0.40678 -0.00052 0.00024 0.61693 -0.00842 49 22 O 1S -0.03143 0.00026 0.00371 -0.00744 0.00261 50 1PX -0.04986 0.00677 0.01444 -0.06630 -0.00180 51 1PY 0.00660 -0.00507 0.00133 0.00128 -0.00428 52 1PZ 0.05715 0.00269 -0.00995 -0.04642 -0.00229 53 23 O 1S -0.03143 -0.00019 -0.00371 -0.00743 0.00262 54 1PX -0.04989 -0.00664 -0.01448 -0.06623 -0.00179 55 1PY -0.00669 -0.00505 0.00133 -0.00128 0.00429 56 1PZ 0.05715 -0.00283 0.00990 -0.04646 -0.00234 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 1 1 C 1S 0.04264 -0.04721 -0.05181 -0.41113 -0.17414 2 1PX -0.12544 0.01523 0.02700 0.12973 -0.04882 3 1PY 0.03192 -0.02165 -0.00585 0.04695 -0.09429 4 1PZ 0.14417 0.00553 -0.02684 -0.08497 0.05041 5 2 C 1S -0.17524 -0.02329 0.06674 0.33517 -0.16734 6 1PX -0.11668 0.00404 0.02391 0.12700 0.11216 7 1PY 0.05915 -0.10421 0.02125 0.00599 -0.31647 8 1PZ 0.00180 -0.01714 -0.02747 -0.12877 -0.00136 9 3 C 1S -0.17526 -0.02257 -0.06696 -0.33518 -0.16770 10 1PX -0.11667 0.00426 -0.02385 -0.12720 0.11190 11 1PY -0.05923 0.10394 0.02240 0.00507 0.31631 12 1PZ 0.00188 -0.01725 0.02738 0.12897 -0.00086 13 4 C 1S 0.04264 -0.04766 0.05125 0.41153 -0.17354 14 1PX -0.12546 0.01544 -0.02681 -0.12993 -0.04918 15 1PY -0.03225 0.02186 -0.00564 0.04654 0.09457 16 1PZ 0.14425 0.00527 0.02690 0.08516 0.05068 17 5 H 1S 0.11828 0.03707 0.01908 0.18668 0.22838 18 6 H 1S 0.11832 0.03730 -0.01864 -0.18687 0.22831 19 7 C 1S 0.03056 -0.30029 0.11705 -0.02601 0.05784 20 1PX 0.01384 -0.04599 0.09054 -0.03650 0.01144 21 1PY 0.02702 -0.27763 0.33935 -0.06147 0.06121 22 1PZ -0.01917 0.18787 -0.30993 0.03619 -0.03981 23 8 H 1S -0.05944 0.50422 -0.48935 0.08497 -0.10775 24 9 C 1S 0.03048 -0.29861 -0.12087 0.02602 0.05784 25 1PX 0.01381 -0.04518 -0.09135 0.03650 0.01151 26 1PY -0.02679 0.27336 0.34250 -0.06142 -0.06114 27 1PZ -0.01897 0.18401 0.31260 -0.03624 -0.03986 28 10 H 1S -0.05911 0.49795 0.49574 -0.08497 -0.10775 29 11 H 1S 0.06443 0.10195 0.06007 0.25920 0.41779 30 12 H 1S 0.06442 0.10261 -0.05895 -0.25982 0.41767 31 13 C 1S 0.06153 -0.02222 0.00172 0.08815 -0.12982 32 1PX 0.38342 0.04437 -0.01764 -0.08853 -0.04528 33 1PY -0.03415 0.00049 -0.01897 -0.01888 0.04129 34 1PZ 0.05111 0.01772 -0.00379 -0.06443 -0.09321 35 14 H 1S 0.30636 0.05276 -0.02877 -0.14701 0.08156 36 15 H 1S -0.35502 -0.02572 0.00707 0.03085 0.17597 37 16 C 1S 0.06160 -0.02223 -0.00198 -0.08790 -0.12993 38 1PX 0.38350 0.04416 0.01790 0.08851 -0.04460 39 1PY 0.03425 -0.00022 -0.01897 -0.01882 -0.04120 40 1PZ 0.05078 0.01762 0.00395 0.06441 -0.09288 41 17 H 1S 0.30641 0.05242 0.02912 0.14673 0.08220 42 18 H 1S -0.35502 -0.02559 -0.00717 -0.03102 0.17537 43 19 C 1S 0.04655 0.07706 0.00045 -0.00002 0.00082 44 1PX 0.00424 0.02597 0.00019 0.00001 -0.01178 45 1PY -0.00008 0.00037 -0.05825 0.01133 -0.00003 46 1PZ 0.09250 -0.00554 -0.00012 -0.00003 0.02572 47 20 H 1S -0.13159 -0.04748 -0.00023 0.00006 -0.03071 48 21 H 1S -0.00038 -0.02397 -0.00013 0.00001 -0.00367 49 22 O 1S 0.00321 -0.00228 0.02446 -0.00470 0.00109 50 1PX -0.01072 0.05542 0.00768 0.00394 -0.01490 51 1PY -0.01182 0.04727 -0.05344 0.01100 -0.01363 52 1PZ -0.01086 -0.06311 0.02640 -0.00332 0.00598 53 23 O 1S 0.00319 -0.00197 -0.02450 0.00470 0.00109 54 1PX -0.01072 0.05554 -0.00696 -0.00393 -0.01490 55 1PY 0.01180 -0.04654 -0.05405 0.01098 0.01361 56 1PZ -0.01087 -0.06280 -0.02722 0.00335 0.00599 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 1 1 C 1S 0.04182 -0.20535 -0.31112 0.03058 0.08694 2 1PX -0.00139 -0.08851 -0.15971 -0.15208 -0.20057 3 1PY 0.09057 -0.18026 0.10846 -0.02311 -0.25306 4 1PZ 0.01832 0.10901 0.19199 0.14782 0.24501 5 2 C 1S -0.09342 0.18489 -0.18477 -0.09364 -0.00810 6 1PX -0.07731 0.02556 0.05281 -0.08344 -0.07913 7 1PY -0.05206 0.20437 -0.20855 0.04544 0.32526 8 1PZ 0.00139 -0.03731 -0.03998 0.08598 -0.03190 9 3 C 1S 0.09380 0.18420 0.18536 0.09372 0.00793 10 1PX 0.07714 0.02571 -0.05278 0.08316 0.07833 11 1PY -0.05258 -0.20363 -0.20927 0.04553 0.32548 12 1PZ -0.00140 -0.03768 0.03979 -0.08556 0.03318 13 4 C 1S -0.04167 -0.20631 0.31066 -0.03024 -0.08594 14 1PX 0.00132 -0.08922 0.15937 0.15213 0.20089 15 1PY 0.09054 0.17970 0.10918 -0.02312 -0.25350 16 1PZ -0.01826 0.10992 -0.19160 -0.14801 -0.24562 17 5 H 1S -0.06354 0.32945 0.35464 0.14177 0.27450 18 6 H 1S 0.06339 0.33063 -0.35383 -0.14221 -0.27573 19 7 C 1S -0.00298 -0.01427 0.00686 -0.00476 0.00404 20 1PX -0.00102 -0.00289 0.01418 0.01213 -0.00094 21 1PY -0.00083 -0.01276 0.02185 0.00369 -0.01158 22 1PZ -0.00152 0.00164 -0.00438 -0.00307 0.00900 23 8 H 1S -0.00166 0.01988 -0.02892 -0.00347 0.00982 24 9 C 1S 0.00286 -0.01426 -0.00691 0.00474 -0.00409 25 1PX 0.00099 -0.00284 -0.01419 -0.01210 0.00100 26 1PY -0.00071 0.01265 0.02187 0.00370 -0.01153 27 1PZ 0.00159 0.00162 0.00440 0.00306 -0.00904 28 10 H 1S 0.00187 0.01976 0.02897 0.00349 -0.00978 29 11 H 1S -0.10331 -0.30031 -0.29313 -0.01178 0.25914 30 12 H 1S 0.10253 -0.30129 0.29216 0.01166 -0.25886 31 13 C 1S -0.07015 -0.17836 -0.07991 0.34655 -0.20351 32 1PX -0.43279 0.02858 0.05019 -0.12573 -0.04745 33 1PY 0.01648 0.11681 0.09706 -0.06346 -0.05348 34 1PZ -0.14276 -0.10110 0.01063 0.21294 -0.00610 35 14 H 1S -0.28206 0.19470 0.11944 -0.37946 0.07903 36 15 H 1S 0.40623 0.17551 0.04280 -0.27820 0.13915 37 16 C 1S 0.07018 -0.17847 0.07905 -0.34741 0.20180 38 1PX 0.43292 0.02839 -0.05006 0.12584 0.04781 39 1PY 0.01650 -0.11699 0.09650 -0.06370 -0.05446 40 1PZ 0.14266 -0.10113 -0.01088 -0.21332 0.00557 41 17 H 1S 0.28208 0.19469 -0.11852 0.38031 -0.07741 42 18 H 1S -0.40635 0.17571 -0.04207 0.27884 -0.13788 43 19 C 1S 0.00001 0.02494 0.00005 0.00005 0.00007 44 1PX 0.00001 -0.00727 -0.00002 -0.00001 -0.00003 45 1PY -0.00716 0.00000 -0.00113 -0.01217 0.00393 46 1PZ -0.00001 0.02459 0.00006 0.00005 0.00010 47 20 H 1S 0.00000 -0.05197 -0.00011 -0.00012 -0.00019 48 21 H 1S 0.00000 -0.01282 -0.00003 -0.00002 -0.00004 49 22 O 1S -0.00009 0.00125 0.00094 0.00096 -0.00029 50 1PX -0.00270 0.00202 -0.00144 -0.00702 0.00112 51 1PY -0.00378 0.00068 -0.00270 -0.00713 0.00347 52 1PZ -0.00370 -0.00978 0.00163 -0.01183 0.00200 53 23 O 1S 0.00009 0.00125 -0.00093 -0.00095 0.00030 54 1PX 0.00273 0.00201 0.00144 0.00702 -0.00113 55 1PY -0.00381 -0.00064 -0.00269 -0.00713 0.00351 56 1PZ 0.00369 -0.00979 -0.00168 0.01178 -0.00208 56 V Eigenvalues -- 0.23991 1 1 C 1S -0.21732 2 1PX -0.02988 3 1PY -0.17212 4 1PZ 0.07073 5 2 C 1S 0.02691 6 1PX 0.12026 7 1PY 0.00348 8 1PZ -0.17845 9 3 C 1S 0.02735 10 1PX 0.12089 11 1PY -0.00164 12 1PZ -0.17853 13 4 C 1S -0.21758 14 1PX -0.02847 15 1PY 0.17084 16 1PZ 0.06907 17 5 H 1S 0.26605 18 6 H 1S 0.26399 19 7 C 1S 0.00727 20 1PX -0.00837 21 1PY 0.00427 22 1PZ 0.00744 23 8 H 1S -0.00400 24 9 C 1S 0.00726 25 1PX -0.00838 26 1PY -0.00434 27 1PZ 0.00738 28 10 H 1S -0.00405 29 11 H 1S -0.01422 30 12 H 1S -0.01524 31 13 C 1S 0.31607 32 1PX -0.06499 33 1PY -0.18823 34 1PZ 0.08953 35 14 H 1S -0.30377 36 15 H 1S -0.23655 37 16 C 1S 0.31636 38 1PX -0.06451 39 1PY 0.18775 40 1PZ 0.08937 41 17 H 1S -0.30339 42 18 H 1S -0.23670 43 19 C 1S -0.02692 44 1PX 0.01303 45 1PY 0.00002 46 1PZ -0.03737 47 20 H 1S 0.07136 48 21 H 1S 0.01444 49 22 O 1S -0.00268 50 1PX 0.00288 51 1PY 0.00666 52 1PZ 0.01517 53 23 O 1S -0.00268 54 1PX 0.00290 55 1PY -0.00667 56 1PZ 0.01518 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10312 2 1PX 0.04830 1.02341 3 1PY 0.03880 0.02678 1.00415 4 1PZ -0.03295 0.00969 -0.01641 1.07084 5 2 C 1S 0.29513 -0.37206 0.21966 0.25795 1.12205 6 1PX 0.34407 0.13072 0.30414 0.62513 -0.02741 7 1PY -0.23365 0.33873 -0.03998 -0.10215 0.05338 8 1PZ -0.26500 0.51664 -0.16697 0.08987 -0.00842 9 3 C 1S 0.00143 0.00025 0.00290 -0.00484 -0.03742 10 1PX -0.00388 -0.00795 0.02124 -0.03311 0.03744 11 1PY -0.00607 -0.01197 0.00813 0.01240 -0.03311 12 1PZ -0.00257 -0.01449 -0.00675 -0.01369 0.01589 13 4 C 1S 0.28539 0.02265 -0.48679 0.02301 0.00142 14 1PX 0.02229 0.37301 -0.02416 0.25345 0.00025 15 1PY 0.48679 0.02474 -0.64929 0.00697 -0.00289 16 1PZ 0.02347 0.25341 -0.00765 0.33088 -0.00484 17 5 H 1S 0.57343 0.42900 0.40013 -0.53906 -0.02059 18 6 H 1S -0.01553 -0.00487 0.01930 -0.00402 0.03787 19 7 C 1S -0.00879 0.01221 -0.00134 0.00843 0.02829 20 1PX 0.00210 -0.01333 0.00047 -0.01357 0.10316 21 1PY -0.00666 0.02097 0.00158 0.01292 0.02268 22 1PZ -0.00464 -0.00549 0.00054 -0.02054 0.09724 23 8 H 1S 0.00218 0.03709 0.00786 0.03173 -0.00256 24 9 C 1S -0.00697 0.05383 0.00762 0.04419 -0.00494 25 1PX -0.01120 0.15582 0.01675 0.12999 -0.01445 26 1PY 0.00157 -0.03163 -0.00529 -0.02769 0.00184 27 1PZ -0.01046 0.14889 0.01992 0.12508 -0.01654 28 10 H 1S 0.00088 -0.01570 -0.00222 -0.01507 0.01299 29 11 H 1S 0.04535 0.00320 -0.06536 0.00571 0.01632 30 12 H 1S -0.01937 0.02777 -0.00937 -0.00570 0.56742 31 13 C 1S -0.02067 0.00078 0.00945 -0.01628 0.00229 32 1PX -0.00382 -0.01314 0.00176 -0.01040 -0.00480 33 1PY -0.01017 0.04401 -0.00827 0.01890 -0.00146 34 1PZ 0.01843 0.02927 -0.01937 0.03141 0.00191 35 14 H 1S 0.00508 -0.00066 -0.00214 0.00023 0.02400 36 15 H 1S 0.00465 0.00351 -0.00171 0.00866 0.01364 37 16 C 1S -0.00117 0.00311 0.00235 -0.01370 0.22986 38 1PX -0.01311 -0.01252 -0.01634 -0.02974 0.11843 39 1PY 0.00122 0.00314 0.00458 -0.01469 0.16016 40 1PZ 0.00670 -0.05211 0.00436 -0.00758 -0.44239 41 17 H 1S 0.03663 -0.00489 0.02866 0.05464 -0.00543 42 18 H 1S 0.00194 -0.06644 -0.00548 -0.05366 -0.00338 43 19 C 1S -0.00174 0.00759 -0.00074 0.00390 0.00191 44 1PX -0.00196 0.00840 -0.00044 0.00497 0.00232 45 1PY -0.00348 -0.00164 -0.00265 -0.00698 0.00323 46 1PZ 0.00052 -0.00894 -0.00053 -0.00737 -0.00204 47 20 H 1S 0.00034 0.00521 0.00102 0.00494 0.00265 48 21 H 1S 0.00226 -0.00787 0.00005 -0.00399 -0.00319 49 22 O 1S 0.00434 -0.00422 0.00182 0.00188 -0.00262 50 1PX 0.00961 0.01415 0.00544 0.02472 -0.02808 51 1PY -0.00458 0.00213 -0.00299 -0.00378 -0.00068 52 1PZ -0.00307 0.01085 -0.00115 0.00872 -0.02866 53 23 O 1S -0.00017 -0.00318 -0.00117 -0.00368 0.00075 54 1PX 0.00494 -0.05581 -0.00662 -0.04618 0.00474 55 1PY 0.00121 -0.00862 -0.00162 -0.00744 0.00138 56 1PZ 0.00053 -0.04982 -0.00469 -0.04295 -0.00091 6 7 8 9 10 6 1PX 0.94910 7 1PY -0.01408 1.04515 8 1PZ -0.00958 -0.00911 0.96432 9 3 C 1S 0.03731 0.03308 0.01585 1.12205 10 1PX -0.21328 -0.07490 -0.12325 -0.02737 0.94925 11 1PY 0.07484 0.03493 0.04531 -0.05339 0.01400 12 1PZ -0.12313 -0.04524 -0.12707 -0.00847 -0.00948 13 4 C 1S -0.00387 0.00607 -0.00256 0.29518 0.34381 14 1PX -0.00792 0.01198 -0.01446 -0.37176 0.13158 15 1PY -0.02123 0.00812 0.00675 -0.22025 -0.30455 16 1PZ -0.03307 -0.01240 -0.01366 0.25793 0.62482 17 5 H 1S -0.00936 0.01512 0.01077 0.03788 0.06149 18 6 H 1S 0.06153 -0.02110 -0.02205 -0.02059 -0.00935 19 7 C 1S -0.12782 -0.05796 -0.07255 -0.00493 0.00383 20 1PX -0.30537 -0.13195 -0.20615 -0.01441 -0.00518 21 1PY -0.08376 -0.01955 -0.04752 -0.00183 -0.01619 22 1PZ -0.28073 -0.09969 -0.15704 -0.01650 0.01291 23 8 H 1S 0.00778 0.00832 -0.00333 0.01298 -0.04386 24 9 C 1S 0.00386 0.00752 0.00194 0.02813 -0.12749 25 1PX -0.00519 -0.00721 -0.00488 0.10290 -0.30534 26 1PY 0.01619 0.01068 0.01218 -0.02267 0.08387 27 1PZ 0.01290 0.00106 0.00682 0.09701 -0.28063 28 10 H 1S -0.04378 -0.01861 -0.02662 -0.00252 0.00774 29 11 H 1S -0.01373 -0.01226 -0.00620 0.56745 -0.11227 30 12 H 1S -0.11265 0.79223 -0.06881 0.01632 -0.01377 31 13 C 1S -0.00075 0.00639 0.00161 0.22989 -0.12814 32 1PX 0.01768 0.00324 0.00901 0.11877 0.06877 33 1PY -0.00633 0.01294 -0.02282 -0.15968 0.05158 34 1PZ 0.01004 0.01533 0.01813 -0.44250 0.23547 35 14 H 1S -0.02092 -0.01948 0.01998 -0.00543 -0.01538 36 15 H 1S 0.02254 -0.00068 0.05130 -0.00337 0.03834 37 16 C 1S -0.12787 -0.19631 0.35806 0.00229 -0.00074 38 1PX 0.06897 -0.06798 0.19545 -0.00481 0.01766 39 1PY -0.05168 -0.02040 0.26398 0.00146 0.00631 40 1PZ 0.23501 0.31061 -0.51467 0.00191 0.01006 41 17 H 1S -0.01535 0.00245 -0.00421 0.02402 -0.02093 42 18 H 1S 0.03833 0.01367 0.02067 0.01363 0.02254 43 19 C 1S -0.01021 -0.00350 -0.00523 0.00190 -0.01021 44 1PX -0.01026 -0.00321 -0.00502 0.00231 -0.01025 45 1PY -0.01317 -0.00147 -0.00336 -0.00321 0.01314 46 1PZ 0.01093 0.00279 0.00576 -0.00204 0.01094 47 20 H 1S -0.01059 -0.00515 -0.00841 0.00265 -0.01060 48 21 H 1S 0.00997 0.00284 0.00585 -0.00318 0.00998 49 22 O 1S 0.00407 -0.00315 -0.00265 0.00075 -0.00381 50 1PX 0.06414 0.02172 0.03684 0.00474 -0.01082 51 1PY -0.00817 -0.00006 0.00440 -0.00137 0.00906 52 1PZ 0.07928 0.03372 0.05573 -0.00090 0.01451 53 23 O 1S -0.00381 -0.00148 -0.00227 -0.00261 0.00407 54 1PX -0.01075 -0.00624 -0.00979 -0.02805 0.06423 55 1PY -0.00908 -0.00511 -0.00622 0.00071 0.00807 56 1PZ 0.01456 0.00885 0.00923 -0.02863 0.07942 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00917 0.96443 13 4 C 1S 0.23421 -0.26484 1.10311 14 1PX -0.33918 0.51631 0.04832 1.02337 15 1PY -0.04075 0.16729 -0.03871 -0.02675 1.00405 16 1PZ 0.10251 0.09012 -0.03301 0.00956 0.01638 17 5 H 1S 0.02117 -0.02204 -0.01553 -0.00487 -0.01929 18 6 H 1S -0.01514 0.01076 0.57341 0.42929 -0.39928 19 7 C 1S -0.00750 0.00190 -0.00698 0.05388 -0.00762 20 1PX 0.00718 -0.00487 -0.01119 0.15555 -0.01670 21 1PY 0.01066 -0.01217 -0.00156 0.03148 -0.00527 22 1PZ -0.00108 0.00682 -0.01046 0.14865 -0.01987 23 8 H 1S 0.01863 -0.02665 0.00089 -0.01572 0.00222 24 9 C 1S 0.05783 -0.07228 -0.00878 0.01215 0.00135 25 1PX 0.13190 -0.20590 0.00209 -0.01338 -0.00047 26 1PY -0.01964 0.04754 0.00666 -0.02095 0.00158 27 1PZ 0.09965 -0.15693 -0.00462 -0.00559 -0.00054 28 10 H 1S -0.00830 -0.00337 0.00218 0.03700 -0.00785 29 11 H 1S -0.79219 -0.06973 -0.01938 0.02773 0.00940 30 12 H 1S 0.01227 -0.00621 0.04535 0.00311 0.06536 31 13 C 1S 0.19589 0.35821 -0.00116 0.00311 -0.00234 32 1PX 0.06798 0.19599 -0.01311 -0.01255 0.01635 33 1PY -0.01976 -0.26336 -0.00124 -0.00310 0.00458 34 1PZ -0.30994 -0.51502 0.00671 -0.05211 -0.00439 35 14 H 1S -0.00244 -0.00423 0.03662 -0.00479 -0.02871 36 15 H 1S -0.01367 0.02066 0.00197 -0.06652 0.00546 37 16 C 1S -0.00639 0.00161 -0.02068 0.00078 -0.00943 38 1PX -0.00324 0.00897 -0.00382 -0.01309 -0.00175 39 1PY 0.01293 0.02281 0.01016 -0.04406 -0.00832 40 1PZ -0.01534 0.01813 0.01844 0.02922 0.01936 41 17 H 1S 0.01945 0.02006 0.00509 -0.00065 0.00214 42 18 H 1S 0.00063 0.05124 0.00464 0.00351 0.00170 43 19 C 1S 0.00350 -0.00522 -0.00174 0.00757 0.00074 44 1PX 0.00321 -0.00502 -0.00195 0.00838 0.00045 45 1PY -0.00147 0.00335 0.00347 0.00166 -0.00264 46 1PZ -0.00279 0.00576 0.00052 -0.00893 0.00053 47 20 H 1S 0.00515 -0.00841 0.00034 0.00519 -0.00102 48 21 H 1S -0.00284 0.00585 0.00225 -0.00784 -0.00005 49 22 O 1S 0.00148 -0.00227 -0.00017 -0.00318 0.00117 50 1PX 0.00627 -0.00981 0.00493 -0.05571 0.00660 51 1PY -0.00509 0.00619 -0.00121 0.00866 -0.00162 52 1PZ -0.00882 0.00919 0.00052 -0.04967 0.00466 53 23 O 1S 0.00314 -0.00264 0.00433 -0.00420 -0.00182 54 1PX -0.02176 0.03688 0.00957 0.01416 -0.00542 55 1PY -0.00002 -0.00445 0.00457 -0.00212 -0.00298 56 1PZ -0.03375 0.05575 -0.00306 0.01084 0.00115 16 17 18 19 20 16 1PZ 1.07073 17 5 H 1S -0.00405 0.85786 18 6 H 1S -0.53948 -0.01407 0.85788 19 7 C 1S 0.04421 0.00694 0.00332 1.13192 20 1PX 0.12970 0.02071 0.00636 0.11106 0.90481 21 1PY 0.02755 0.00248 -0.00045 0.02433 0.08897 22 1PZ 0.12481 0.01826 0.00321 -0.08040 0.12027 23 8 H 1S -0.01507 0.00613 0.00374 0.61662 0.19803 24 9 C 1S 0.00840 0.00332 0.00693 0.32753 0.07612 25 1PX -0.01361 0.00636 0.02072 0.07629 0.43245 26 1PY -0.01289 0.00044 -0.00250 0.48896 -0.03176 27 1PZ -0.02059 0.00322 0.01827 0.05439 0.26121 28 10 H 1S 0.03163 0.00374 0.00613 -0.04415 -0.00488 29 11 H 1S -0.00573 -0.01271 -0.01365 0.00774 -0.01186 30 12 H 1S 0.00573 -0.01365 -0.01271 -0.00364 -0.00915 31 13 C 1S -0.01370 0.00816 0.03886 -0.01114 -0.02325 32 1PX -0.02977 -0.00080 0.01768 -0.00253 -0.00723 33 1PY 0.01468 0.00362 -0.02182 -0.00281 -0.00837 34 1PZ -0.00756 -0.00667 -0.06702 0.01211 0.03732 35 14 H 1S 0.05465 0.00791 -0.00874 0.00260 0.00175 36 15 H 1S -0.05366 0.00062 -0.00056 0.00513 0.01080 37 16 C 1S -0.01630 0.03885 0.00816 -0.00143 -0.00778 38 1PX -0.01036 0.01763 -0.00080 0.00715 0.02713 39 1PY -0.01894 0.02190 -0.00361 0.00162 0.00071 40 1PZ 0.03141 -0.06699 -0.00668 -0.00402 0.01306 41 17 H 1S 0.00025 -0.00875 0.00792 -0.00346 -0.02835 42 18 H 1S 0.00865 -0.00055 0.00061 0.01717 0.04750 43 19 C 1S 0.00389 0.00062 0.00062 0.02066 -0.02161 44 1PX 0.00496 0.00044 0.00044 0.00152 0.01414 45 1PY 0.00698 0.00124 -0.00125 0.04164 0.04741 46 1PZ -0.00736 -0.00037 -0.00037 -0.00453 -0.01908 47 20 H 1S 0.00492 0.00087 0.00087 0.02511 -0.03183 48 21 H 1S -0.00398 -0.00077 -0.00077 0.02857 -0.04288 49 22 O 1S -0.00368 -0.00014 0.00068 0.08769 -0.22704 50 1PX -0.04608 -0.00451 0.00020 0.32829 -0.32209 51 1PY 0.00747 0.00037 -0.00045 -0.16212 0.27042 52 1PZ -0.04280 -0.00570 -0.00184 -0.20600 0.43394 53 23 O 1S 0.00187 0.00067 -0.00014 0.01730 0.02824 54 1PX 0.02466 0.00019 -0.00452 -0.01370 -0.11785 55 1PY 0.00376 0.00045 -0.00036 -0.06931 0.01212 56 1PZ 0.00872 -0.00185 -0.00571 -0.02920 -0.06684 21 22 23 24 25 21 1PY 0.97700 22 1PZ -0.05753 0.97936 23 8 H 1S 0.50340 -0.51541 0.82326 24 9 C 1S -0.48911 0.05355 -0.04414 1.13190 25 1PX 0.03157 0.26120 -0.00496 0.11097 0.90491 26 1PY -0.61491 -0.08299 -0.02904 -0.02415 -0.08917 27 1PZ 0.08180 0.38917 -0.03931 -0.08055 0.12011 28 10 H 1S 0.02914 -0.03919 0.01556 0.61668 0.19855 29 11 H 1S -0.01308 -0.00985 -0.00175 -0.00363 -0.00914 30 12 H 1S 0.00415 0.00261 0.01053 0.00776 -0.01192 31 13 C 1S -0.00297 -0.02211 0.00568 -0.00142 -0.00777 32 1PX 0.00157 -0.00734 0.00183 0.00714 0.02716 33 1PY -0.00276 -0.00173 0.00165 -0.00160 -0.00072 34 1PZ 0.00714 0.03179 -0.00433 -0.00404 0.01301 35 14 H 1S -0.00238 0.00345 -0.00209 -0.00344 -0.02838 36 15 H 1S 0.00231 0.00880 0.00381 0.01713 0.04750 37 16 C 1S 0.00004 -0.00080 -0.00003 -0.01113 -0.02328 38 1PX 0.00534 0.00657 0.00164 -0.00253 -0.00722 39 1PY 0.00444 -0.00132 0.00108 0.00278 0.00831 40 1PZ 0.00080 0.00004 0.00178 0.01211 0.03741 41 17 H 1S -0.00222 -0.01365 0.00657 0.00260 0.00177 42 18 H 1S 0.00799 0.03811 -0.00156 0.00511 0.01080 43 19 C 1S 0.05148 0.03391 0.04572 0.02066 -0.02159 44 1PX 0.02561 -0.00019 0.04741 0.00152 0.01415 45 1PY -0.01970 -0.05645 0.07369 -0.04164 -0.04738 46 1PZ -0.02516 -0.01095 -0.03644 -0.00457 -0.01916 47 20 H 1S 0.00862 0.02732 -0.00598 0.02511 -0.03186 48 21 H 1S 0.00939 0.02793 0.00122 0.02859 -0.04284 49 22 O 1S 0.09763 0.17657 -0.00951 0.01729 0.02824 50 1PX 0.23307 0.45413 -0.00492 -0.01365 -0.11781 51 1PY 0.02756 -0.20082 0.04042 0.06933 -0.01203 52 1PZ -0.14021 -0.10552 0.02739 -0.02902 -0.06680 53 23 O 1S -0.03358 -0.02523 0.02250 0.08772 -0.22701 54 1PX 0.02167 -0.06201 0.05539 0.32823 -0.32162 55 1PY 0.03919 -0.02154 0.04228 0.16250 -0.27099 56 1PZ -0.05422 -0.11461 -0.01223 -0.20591 0.43378 26 27 28 29 30 26 1PY 0.97689 27 1PZ 0.05751 0.97948 28 10 H 1S -0.50285 -0.51567 0.82322 29 11 H 1S -0.00413 0.00258 0.01056 0.87017 30 12 H 1S 0.01314 -0.00990 -0.00175 0.00759 0.87018 31 13 C 1S -0.00003 -0.00078 -0.00005 -0.02142 0.03418 32 1PX -0.00534 0.00660 0.00164 -0.00548 0.00204 33 1PY 0.00444 0.00131 -0.00106 0.00489 0.06294 34 1PZ -0.00079 0.00002 0.00181 0.02921 -0.00348 35 14 H 1S 0.00222 -0.01367 0.00656 -0.00556 -0.00725 36 15 H 1S -0.00801 0.03812 -0.00154 0.00527 -0.00391 37 16 C 1S 0.00299 -0.02214 0.00568 0.03418 -0.02141 38 1PX -0.00156 -0.00733 0.00183 0.00207 -0.00546 39 1PY -0.00274 0.00168 -0.00164 -0.06295 -0.00491 40 1PZ -0.00718 0.03187 -0.00434 -0.00353 0.02921 41 17 H 1S 0.00237 0.00347 -0.00208 -0.00726 -0.00556 42 18 H 1S -0.00233 0.00881 0.00380 -0.00390 0.00527 43 19 C 1S -0.05153 0.03385 0.04573 -0.00056 -0.00056 44 1PX -0.02560 -0.00025 0.04745 -0.00068 -0.00068 45 1PY -0.01979 0.05643 -0.07365 -0.00130 0.00131 46 1PZ 0.02514 -0.01086 -0.03654 0.00141 0.00141 47 20 H 1S -0.00867 0.02730 -0.00598 -0.00090 -0.00090 48 21 H 1S -0.00942 0.02793 0.00121 0.00040 0.00040 49 22 O 1S 0.03361 -0.02517 0.02250 0.00005 -0.00007 50 1PX -0.02163 -0.06204 0.05537 0.00123 0.00028 51 1PY 0.03907 0.02172 -0.04225 0.00145 0.00325 52 1PZ 0.05438 -0.11449 -0.01234 0.00649 0.00512 53 23 O 1S -0.09793 0.17651 -0.00950 -0.00007 0.00005 54 1PX -0.23368 0.45393 -0.00492 0.00030 0.00125 55 1PY 0.02702 0.20117 -0.04046 -0.00324 -0.00146 56 1PZ 0.14056 -0.10512 0.02732 0.00511 0.00652 31 32 33 34 35 31 13 C 1S 1.08577 32 1PX -0.01597 1.14043 33 1PY -0.02328 0.01138 0.99975 34 1PZ 0.04286 0.02558 -0.02744 1.03228 35 14 H 1S 0.50770 -0.76618 -0.27706 0.20984 0.85744 36 15 H 1S 0.50598 0.56691 -0.25938 0.56187 0.01943 37 16 C 1S 0.20129 0.00456 0.43897 -0.02434 -0.00656 38 1PX 0.00476 0.06480 0.00163 -0.00806 0.00729 39 1PY -0.43894 -0.00126 -0.74527 0.01277 0.00897 40 1PZ -0.02479 -0.00805 -0.01362 0.08796 0.00710 41 17 H 1S -0.00657 0.00728 -0.00897 0.00710 -0.02546 42 18 H 1S -0.00503 -0.01063 -0.00340 0.00072 0.04157 43 19 C 1S -0.00962 0.01287 0.00304 -0.00321 0.00385 44 1PX -0.00114 -0.00223 0.00103 -0.00237 0.01133 45 1PY -0.00345 0.00502 0.00143 0.00378 -0.00911 46 1PZ -0.01313 0.02180 0.00822 -0.00688 0.00493 47 20 H 1S -0.00254 -0.00464 0.00134 0.00185 0.02830 48 21 H 1S 0.00444 -0.00638 0.00004 -0.00054 0.00325 49 22 O 1S 0.00040 0.00049 -0.00040 -0.00050 0.00052 50 1PX 0.00594 0.00485 0.00035 -0.01134 -0.00190 51 1PY 0.00022 -0.00175 0.00130 0.00189 0.00084 52 1PZ 0.00978 -0.00229 0.00198 -0.01319 0.00094 53 23 O 1S -0.00726 0.00940 0.00300 0.00084 0.00302 54 1PX -0.01555 0.00534 0.00613 0.00130 0.01911 55 1PY -0.00574 0.00646 0.00330 0.00430 -0.00847 56 1PZ -0.01092 0.00606 0.00670 -0.01157 0.03156 36 37 38 39 40 36 15 H 1S 0.86221 37 16 C 1S -0.00504 1.08578 38 1PX -0.01063 -0.01596 1.14048 39 1PY 0.00339 0.02323 -0.01131 0.99971 40 1PZ 0.00073 0.04288 0.02550 0.02741 1.03231 41 17 H 1S 0.04152 0.50772 -0.76619 0.27649 0.21056 42 18 H 1S -0.03116 0.50598 0.56714 0.25908 0.56179 43 19 C 1S 0.00357 -0.00963 0.01287 -0.00304 -0.00322 44 1PX 0.00136 -0.00114 -0.00223 -0.00103 -0.00238 45 1PY 0.00175 0.00347 -0.00504 0.00144 -0.00378 46 1PZ 0.00129 -0.01313 0.02179 -0.00820 -0.00690 47 20 H 1S 0.00224 -0.00254 -0.00465 -0.00134 0.00185 48 21 H 1S -0.00267 0.00445 -0.00638 -0.00004 -0.00054 49 22 O 1S -0.00017 -0.00725 0.00939 -0.00300 0.00084 50 1PX 0.00053 -0.01555 0.00534 -0.00612 0.00131 51 1PY -0.00180 0.00575 -0.00646 0.00331 -0.00430 52 1PZ -0.00595 -0.01090 0.00605 -0.00667 -0.01159 53 23 O 1S 0.00355 0.00040 0.00049 0.00040 -0.00050 54 1PX 0.00167 0.00596 0.00484 -0.00034 -0.01137 55 1PY 0.00594 -0.00023 0.00174 0.00130 -0.00188 56 1PZ -0.00795 0.00980 -0.00229 -0.00196 -0.01323 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.01942 0.86220 43 19 C 1S 0.00385 0.00357 1.12623 44 1PX 0.01132 0.00137 -0.10620 0.96792 45 1PY 0.00910 -0.00175 -0.00007 0.00000 0.68994 46 1PZ 0.00494 0.00128 0.08691 0.10467 -0.00018 47 20 H 1S 0.02831 0.00224 0.56165 0.13654 -0.00045 48 21 H 1S 0.00325 -0.00267 0.55887 -0.75231 0.00003 49 22 O 1S 0.00302 0.00355 0.06170 0.11831 0.24043 50 1PX 0.01907 0.00169 -0.15781 -0.05800 -0.30158 51 1PY 0.00843 -0.00593 -0.34092 -0.39652 -0.46026 52 1PZ 0.03152 -0.00794 0.12840 0.13378 0.27980 53 23 O 1S 0.00052 -0.00017 0.06169 0.11838 -0.24027 54 1PX -0.00190 0.00052 -0.15792 -0.05825 0.30157 55 1PY -0.00084 0.00181 0.34069 0.39648 -0.45934 56 1PZ 0.00094 -0.00596 0.12878 0.13433 -0.28023 46 47 48 49 50 46 1PZ 1.00723 47 20 H 1S 0.78866 0.87620 48 21 H 1S -0.28068 -0.05663 0.87187 49 22 O 1S -0.09797 0.00236 -0.00020 1.85708 50 1PX 0.13767 -0.05189 0.04514 -0.08206 1.48812 51 1PY 0.32857 0.04116 0.04352 0.25323 -0.02263 52 1PZ -0.00439 -0.06855 0.06229 0.04492 0.31818 53 23 O 1S -0.09825 0.00235 -0.00020 0.02581 -0.03798 54 1PX 0.13813 -0.05186 0.04515 -0.03798 0.00076 55 1PY -0.32905 -0.04111 -0.04357 -0.00415 -0.01790 56 1PZ -0.00511 -0.06856 0.06223 0.03858 0.03040 51 52 53 54 55 51 1PY 1.39658 52 1PZ 0.04689 1.68411 53 23 O 1S 0.00410 0.03860 1.85706 54 1PX 0.01780 0.03036 -0.08198 1.48816 55 1PY 0.16259 0.02783 -0.25331 0.02232 1.39672 56 1PZ -0.02764 0.01455 0.04471 0.31819 -0.04704 56 56 1PZ 1.68382 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10312 2 1PX 0.00000 1.02341 3 1PY 0.00000 0.00000 1.00415 4 1PZ 0.00000 0.00000 0.00000 1.07084 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94910 7 1PY 0.00000 1.04515 8 1PZ 0.00000 0.00000 0.96432 9 3 C 1S 0.00000 0.00000 0.00000 1.12205 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94925 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00000 0.96443 13 4 C 1S 0.00000 0.00000 1.10311 14 1PX 0.00000 0.00000 0.00000 1.02337 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00405 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07073 17 5 H 1S 0.00000 0.85786 18 6 H 1S 0.00000 0.00000 0.85788 19 7 C 1S 0.00000 0.00000 0.00000 1.13192 20 1PX 0.00000 0.00000 0.00000 0.00000 0.90481 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97700 22 1PZ 0.00000 0.97936 23 8 H 1S 0.00000 0.00000 0.82326 24 9 C 1S 0.00000 0.00000 0.00000 1.13190 25 1PX 0.00000 0.00000 0.00000 0.00000 0.90491 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97689 27 1PZ 0.00000 0.97948 28 10 H 1S 0.00000 0.00000 0.82322 29 11 H 1S 0.00000 0.00000 0.00000 0.87017 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87018 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08577 32 1PX 0.00000 1.14043 33 1PY 0.00000 0.00000 0.99975 34 1PZ 0.00000 0.00000 0.00000 1.03228 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85744 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86221 37 16 C 1S 0.00000 1.08578 38 1PX 0.00000 0.00000 1.14048 39 1PY 0.00000 0.00000 0.00000 0.99971 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.00000 0.86220 43 19 C 1S 0.00000 0.00000 1.12623 44 1PX 0.00000 0.00000 0.00000 0.96792 45 1PY 0.00000 0.00000 0.00000 0.00000 0.68994 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.00723 47 20 H 1S 0.00000 0.87620 48 21 H 1S 0.00000 0.00000 0.87187 49 22 O 1S 0.00000 0.00000 0.00000 1.85708 50 1PX 0.00000 0.00000 0.00000 0.00000 1.48812 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.39658 52 1PZ 0.00000 1.68411 53 23 O 1S 0.00000 0.00000 1.85706 54 1PX 0.00000 0.00000 0.00000 1.48816 55 1PY 0.00000 0.00000 0.00000 0.00000 1.39672 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.68382 Gross orbital populations: 1 1 1 C 1S 1.10312 2 1PX 1.02341 3 1PY 1.00415 4 1PZ 1.07084 5 2 C 1S 1.12205 6 1PX 0.94910 7 1PY 1.04515 8 1PZ 0.96432 9 3 C 1S 1.12205 10 1PX 0.94925 11 1PY 1.04517 12 1PZ 0.96443 13 4 C 1S 1.10311 14 1PX 1.02337 15 1PY 1.00405 16 1PZ 1.07073 17 5 H 1S 0.85786 18 6 H 1S 0.85788 19 7 C 1S 1.13192 20 1PX 0.90481 21 1PY 0.97700 22 1PZ 0.97936 23 8 H 1S 0.82326 24 9 C 1S 1.13190 25 1PX 0.90491 26 1PY 0.97689 27 1PZ 0.97948 28 10 H 1S 0.82322 29 11 H 1S 0.87017 30 12 H 1S 0.87018 31 13 C 1S 1.08577 32 1PX 1.14043 33 1PY 0.99975 34 1PZ 1.03228 35 14 H 1S 0.85744 36 15 H 1S 0.86221 37 16 C 1S 1.08578 38 1PX 1.14048 39 1PY 0.99971 40 1PZ 1.03231 41 17 H 1S 0.85745 42 18 H 1S 0.86220 43 19 C 1S 1.12623 44 1PX 0.96792 45 1PY 0.68994 46 1PZ 1.00723 47 20 H 1S 0.87620 48 21 H 1S 0.87187 49 22 O 1S 1.85708 50 1PX 1.48812 51 1PY 1.39658 52 1PZ 1.68411 53 23 O 1S 1.85706 54 1PX 1.48816 55 1PY 1.39672 56 1PZ 1.68382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201530 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080631 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201266 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857857 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 3.993088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823256 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993172 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823220 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870183 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 4.258231 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258279 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857450 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862201 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 3.791320 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876202 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871871 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425893 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425768 Mulliken charges: 1 1 C -0.201530 2 C -0.080631 3 C -0.080890 4 C -0.201266 5 H 0.142143 6 H 0.142125 7 C 0.006912 8 H 0.176744 9 C 0.006828 10 H 0.176780 11 H 0.129827 12 H 0.129817 13 C -0.258231 14 H 0.142559 15 H 0.137795 16 C -0.258279 17 H 0.142550 18 H 0.137799 19 C 0.208680 20 H 0.123798 21 H 0.128129 22 O -0.425893 23 O -0.425768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059387 2 C 0.049186 3 C 0.048937 4 C -0.059141 7 C 0.183657 9 C 0.183608 13 C 0.022122 16 C 0.022070 19 C 0.460608 22 O -0.425893 23 O -0.425768 APT charges: 1 1 C -0.240239 2 C -0.040277 3 C -0.040657 4 C -0.239553 5 H 0.168994 6 H 0.168932 7 C 0.173347 8 H 0.143071 9 C 0.174084 10 H 0.142966 11 H 0.120350 12 H 0.120439 13 C -0.258951 14 H 0.127636 15 H 0.131514 16 C -0.258940 17 H 0.127647 18 H 0.131496 19 C 0.403126 20 H 0.065703 21 H 0.102860 22 O -0.611574 23 O -0.612073 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071245 2 C 0.080162 3 C 0.079693 4 C -0.070621 7 C 0.316417 9 C 0.317050 13 C 0.000200 16 C 0.000203 19 C 0.571688 22 O -0.611574 23 O -0.612073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0685 Y= -0.0006 Z= 0.2342 Tot= 0.2441 N-N= 3.833644948201D+02 E-N=-6.904629697081D+02 KE=-3.754906762442D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169892 -1.024691 2 O -1.083888 -1.115496 3 O -1.061945 -0.869009 4 O -0.971860 -0.974437 5 O -0.947493 -0.964114 6 O -0.943825 -0.982718 7 O -0.870951 -0.804198 8 O -0.805734 -0.745590 9 O -0.783591 -0.807154 10 O -0.764674 -0.793702 11 O -0.657738 -0.622414 12 O -0.646353 -0.619377 13 O -0.624527 -0.617298 14 O -0.599606 -0.643708 15 O -0.572018 -0.472089 16 O -0.570931 -0.540365 17 O -0.557998 -0.580324 18 O -0.524331 -0.499598 19 O -0.503393 -0.527378 20 O -0.500864 -0.465124 21 O -0.492305 -0.516497 22 O -0.489782 -0.350389 23 O -0.474272 -0.404902 24 O -0.463238 -0.468015 25 O -0.433048 -0.424581 26 O -0.424099 -0.433279 27 O -0.422740 -0.444427 28 O -0.392719 -0.386270 29 O -0.308200 -0.376314 30 O -0.301896 -0.301077 31 V 0.011613 -0.282774 32 V 0.014580 -0.299760 33 V 0.058988 -0.187661 34 V 0.079002 -0.152306 35 V 0.086244 -0.259066 36 V 0.109591 -0.133744 37 V 0.150535 -0.219133 38 V 0.153200 -0.229139 39 V 0.159001 -0.146291 40 V 0.166147 -0.167126 41 V 0.177835 -0.273425 42 V 0.179294 -0.222157 43 V 0.184523 -0.186232 44 V 0.185227 -0.246043 45 V 0.194154 -0.229575 46 V 0.202632 -0.265645 47 V 0.207603 -0.260449 48 V 0.208746 -0.242818 49 V 0.213935 -0.269466 50 V 0.217959 -0.266525 51 V 0.223413 -0.252213 52 V 0.230726 -0.264178 53 V 0.234488 -0.249906 54 V 0.237117 -0.260422 55 V 0.239256 -0.215173 56 V 0.239911 -0.249469 Total kinetic energy from orbitals=-3.754906762442D+01 Exact polarizability: 100.968 0.016 86.917 -7.325 0.004 62.031 Approx polarizability: 81.475 0.019 83.843 -10.190 0.010 46.271 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 --- -958.5110 -4.0288 -2.9756 -0.5941 -0.0075 0.7242 Low frequencies --- 3.3469 90.8001 112.1105 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9782851 7.8508284 13.0152829 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 -- -958.5110 90.8000 112.1105 Red. masses -- 6.6469 4.4305 5.2223 Frc consts -- 3.5980 0.0215 0.0387 IR Inten -- 15.7472 0.2180 0.7046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 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 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 5 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 6 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 7 6 -0.26 -0.14 -0.19 -0.05 0.04 0.06 -0.05 -0.11 -0.10 8 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 9 6 -0.26 0.14 -0.19 0.05 0.04 -0.06 0.05 -0.11 0.10 10 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 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 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 15 1 -0.04 0.02 0.04 -0.07 0.10 -0.01 0.15 -0.07 -0.23 16 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 17 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 18 1 -0.04 -0.02 0.04 0.07 0.10 0.01 -0.15 -0.07 0.23 19 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 20 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.20 0.00 21 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 22 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 23 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 4 5 6 A A A Frequencies -- 166.4935 207.8719 214.4379 Red. masses -- 2.4623 4.3835 1.9861 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9309 9.8919 0.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 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 -0.01 0.00 0.04 -0.07 0.00 -0.03 -0.03 -0.06 -0.02 5 1 0.02 0.00 0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 6 1 0.02 0.00 0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 7 6 0.00 0.00 -0.07 0.02 0.00 0.04 -0.02 0.08 0.01 8 1 -0.01 0.00 -0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 9 6 0.00 0.00 -0.07 0.02 0.00 0.04 0.02 0.08 -0.01 10 1 -0.01 0.00 -0.07 0.09 0.01 0.05 0.04 0.11 -0.03 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 -0.07 -0.02 -0.02 0.24 0.01 0.27 0.30 -0.17 0.29 15 1 -0.08 0.01 0.00 0.32 0.00 0.03 0.41 0.19 -0.09 16 6 -0.08 0.00 -0.01 0.20 0.00 0.13 -0.15 -0.01 -0.05 17 1 -0.07 0.02 -0.02 0.24 -0.01 0.27 -0.30 -0.17 -0.29 18 1 -0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 0.19 0.09 19 6 0.22 0.00 0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 1 0.65 0.00 0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 21 1 0.09 0.00 0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 22 8 0.01 0.00 -0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 23 8 0.01 0.00 -0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 7 8 9 A A A Frequencies -- 226.7664 258.3429 357.7877 Red. masses -- 4.7335 4.7858 2.7921 Frc consts -- 0.1434 0.1882 0.2106 IR Inten -- 0.4110 0.8404 1.8035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 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 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 5 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 6 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 7 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 8 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 9 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 10 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 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 0.22 -0.09 0.19 -0.02 -0.01 -0.17 0.19 0.00 0.24 15 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 16 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 17 1 -0.22 -0.09 -0.19 -0.02 0.01 -0.17 0.19 0.00 0.24 18 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 19 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 20 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 21 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 22 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 23 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 10 11 12 A A A Frequencies -- 452.5343 517.8372 558.1575 Red. masses -- 2.6269 4.4207 4.9164 Frc consts -- 0.3170 0.6984 0.9024 IR Inten -- 1.7750 0.6682 0.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 0.13 -0.04 0.03 0.11 -0.16 2 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 0.08 0.04 -0.05 3 6 0.08 -0.02 0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 4 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 5 1 0.42 0.06 0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 6 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 7 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 8 1 0.04 -0.02 0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 9 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 10 1 -0.04 -0.02 -0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 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 -0.06 0.08 -0.13 -0.06 -0.13 0.17 0.04 -0.10 0.24 15 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 16 6 0.00 0.05 0.01 0.05 -0.17 -0.17 0.02 -0.09 -0.09 17 1 0.06 0.08 0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 18 1 0.12 0.05 -0.10 0.11 -0.14 -0.23 -0.10 -0.05 -0.01 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 22 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 23 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 13 14 15 A A A Frequencies -- 571.8122 696.3141 770.5562 Red. masses -- 5.9355 6.8910 5.6687 Frc consts -- 1.1434 1.9685 1.9831 IR Inten -- 1.9474 0.6838 4.7968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 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 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 5 1 0.00 -0.19 0.10 0.01 0.01 0.00 0.00 -0.03 0.08 6 1 0.00 0.19 0.11 0.01 -0.01 0.00 0.00 -0.03 -0.08 7 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 8 1 0.11 -0.02 0.08 0.17 -0.31 -0.08 0.14 0.27 -0.15 9 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 10 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.15 0.27 0.15 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 0.02 -0.02 0.03 14 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.02 -0.03 -0.08 15 1 0.17 0.12 -0.20 0.03 0.03 -0.03 -0.10 -0.05 0.12 16 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 17 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.04 0.07 18 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.09 -0.04 -0.11 19 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 20 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 21 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 22 8 0.01 0.00 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 23 8 0.01 -0.01 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 16 17 18 A A A Frequencies -- 772.0542 792.3894 829.4153 Red. masses -- 1.2636 1.1542 2.3436 Frc consts -- 0.4438 0.4270 0.9499 IR Inten -- 8.8305 63.8631 11.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 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 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 5 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 6 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 7 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 8 1 0.22 0.09 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 9 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 10 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 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 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 15 1 0.30 0.25 -0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 16 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 17 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 18 1 0.30 -0.25 -0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 22 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 858.8680 860.6621 933.2581 Red. masses -- 1.3213 1.1751 1.7248 Frc consts -- 0.5743 0.5129 0.8851 IR Inten -- 20.4596 19.5155 3.0775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.05 0.01 -0.04 0.01 -0.04 0.12 2 6 0.01 0.07 0.00 -0.03 -0.03 -0.02 0.01 0.08 0.00 3 6 -0.01 0.07 -0.01 -0.03 0.02 -0.01 -0.01 0.08 -0.01 4 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 5 1 0.04 -0.03 0.07 0.27 0.06 0.27 -0.31 -0.08 -0.19 6 1 0.01 -0.04 -0.02 0.28 -0.05 0.28 0.30 -0.08 0.18 7 6 0.06 -0.01 0.02 -0.01 -0.02 0.01 0.02 0.02 0.01 8 1 -0.39 -0.26 -0.38 0.39 0.18 0.35 0.05 -0.01 -0.01 9 6 -0.06 0.00 -0.02 0.00 0.02 0.02 -0.02 0.02 -0.01 10 1 0.45 -0.29 0.43 0.33 -0.14 0.29 -0.05 -0.01 0.01 11 1 -0.21 0.10 -0.09 -0.15 0.04 -0.02 0.43 -0.02 0.30 12 1 0.18 0.09 0.08 -0.17 -0.05 -0.03 -0.43 -0.02 -0.30 13 6 0.00 -0.02 0.01 0.03 0.02 0.00 -0.06 -0.03 0.04 14 1 0.00 -0.03 0.00 -0.05 0.12 -0.09 0.01 -0.06 0.20 15 1 -0.01 -0.07 -0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 16 6 0.01 -0.02 -0.01 0.03 -0.01 0.00 0.06 -0.03 -0.05 17 1 -0.01 -0.05 -0.01 -0.05 -0.12 -0.08 -0.01 -0.06 -0.20 18 1 0.00 -0.05 0.01 -0.08 0.14 0.02 -0.07 -0.04 0.07 19 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 20 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.08 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 22 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 23 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 945.8757 957.8714 978.2633 Red. masses -- 1.4046 1.4637 2.1234 Frc consts -- 0.7404 0.7913 1.1973 IR Inten -- 0.1635 1.4316 45.9826 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 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 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 5 1 -0.24 -0.01 -0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 6 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 7 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 0.03 8 1 0.13 0.18 0.19 0.02 0.03 0.03 -0.43 0.29 0.14 9 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 10 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 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 -0.01 -0.01 14 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 15 1 -0.01 -0.08 -0.07 0.13 -0.03 -0.18 0.03 -0.02 -0.03 16 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 0.00 0.01 17 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 18 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 19 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.23 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 21 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.56 0.00 22 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 23 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 25 26 27 A A A Frequencies -- 986.9359 1000.9961 1008.2567 Red. masses -- 1.4889 2.3667 1.6369 Frc consts -- 0.8544 1.3972 0.9804 IR Inten -- 1.2127 10.6415 2.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 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 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 5 1 0.00 0.00 0.00 0.01 0.13 0.15 0.15 -0.20 -0.07 6 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 7 6 -0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 8 1 0.01 -0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 9 6 -0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 10 1 0.01 0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.01 0.02 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 0.00 -0.01 0.00 0.03 0.13 -0.08 0.01 -0.13 -0.43 15 1 -0.01 -0.01 0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 16 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 17 1 0.00 0.01 0.00 0.03 -0.13 -0.09 0.00 -0.13 0.43 18 1 -0.01 0.01 0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 19 6 0.13 0.00 0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 20 1 -0.66 0.00 0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 21 1 0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 22 8 -0.03 0.00 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 23 8 -0.03 0.00 -0.04 0.01 0.01 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1029.7509 1045.1258 1052.9466 Red. masses -- 1.0697 1.8263 2.1236 Frc consts -- 0.6683 1.1753 1.3872 IR Inten -- 0.3655 41.2200 14.0583 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 -0.06 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 6 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 7 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.02 -0.01 8 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.05 -0.01 -0.06 9 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.01 0.01 10 1 0.07 0.06 -0.05 -0.41 -0.40 0.21 0.05 -0.01 0.06 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 0.02 0.13 14 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.25 0.04 15 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 16 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.13 17 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 18 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 19 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 20 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 21 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 22 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 23 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 31 32 33 A A A Frequencies -- 1068.6138 1086.3527 1108.8400 Red. masses -- 4.2553 3.3640 1.4945 Frc consts -- 2.8630 2.3391 1.0826 IR Inten -- 1.8407 31.0004 2.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.06 0.06 -0.04 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 0.00 -0.01 0.00 0.01 0.01 -0.01 0.06 -0.06 -0.04 5 1 0.03 -0.08 -0.03 0.01 0.01 0.00 0.04 0.01 -0.09 6 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 -0.09 7 6 0.16 -0.03 -0.21 0.15 0.04 -0.14 0.03 0.00 -0.01 8 1 0.48 0.09 0.10 -0.02 0.38 0.12 -0.06 0.04 -0.01 9 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 0.03 0.00 -0.01 10 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 -0.06 -0.04 -0.01 11 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 -0.22 -0.05 0.27 12 1 0.04 0.04 0.04 -0.17 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 0.02 -0.06 0.01 0.04 -0.16 -0.11 -0.07 0.35 0.31 15 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 0.03 -0.28 -0.19 16 6 0.02 0.00 0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.04 17 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 -0.07 -0.35 0.31 18 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 0.03 0.28 -0.19 19 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 20 1 0.00 -0.22 0.00 -0.21 0.00 0.10 -0.03 0.00 0.01 21 1 0.00 -0.36 0.00 -0.12 0.00 0.16 -0.01 0.00 0.02 22 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 -0.02 0.02 0.01 23 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 -0.02 -0.02 0.01 34 35 36 A A A Frequencies -- 1142.5847 1143.5570 1168.5961 Red. masses -- 1.1135 1.4772 2.0621 Frc consts -- 0.8565 1.1382 1.6592 IR Inten -- 1.0332 15.2638 119.1613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 -0.02 0.02 0.01 -0.01 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 -0.04 -0.02 0.02 -0.01 -0.01 5 1 -0.01 0.02 0.01 0.06 -0.11 -0.12 -0.13 0.29 0.08 6 1 0.01 0.02 -0.01 0.06 0.11 -0.12 -0.13 -0.30 0.08 7 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 8 1 0.00 0.02 0.02 0.16 -0.06 0.02 0.44 -0.33 -0.20 9 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.05 0.00 -0.06 10 1 0.00 0.02 -0.02 0.16 0.06 0.02 0.44 0.33 -0.20 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 -0.07 0.41 0.13 0.05 -0.22 -0.13 -0.01 0.02 0.02 15 1 0.01 -0.50 -0.20 -0.11 0.33 0.29 -0.01 0.04 0.03 16 6 -0.07 0.00 -0.01 0.01 -0.04 0.05 0.01 0.03 -0.01 17 1 0.07 0.41 -0.13 0.05 0.22 -0.13 -0.01 -0.02 0.02 18 1 -0.01 -0.50 0.19 -0.11 -0.33 0.29 -0.01 -0.04 0.03 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.11 0.00 -0.09 20 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 -0.03 21 1 0.00 -0.01 0.00 0.01 0.00 -0.03 0.03 0.00 0.05 22 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.04 0.09 23 8 0.00 0.00 0.00 0.02 0.03 -0.01 -0.11 0.04 0.09 37 38 39 A A A Frequencies -- 1173.5928 1189.7242 1192.1877 Red. masses -- 1.3193 1.0305 1.3216 Frc consts -- 1.0706 0.8594 1.1068 IR Inten -- 54.3441 0.2382 0.7291 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 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 0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.25 0.60 0.17 0.13 -0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 0.17 -0.13 -0.31 0.11 0.00 0.00 0.00 7 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 8 1 -0.10 0.10 0.08 -0.01 -0.01 -0.01 0.38 -0.39 -0.22 9 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 10 1 -0.10 -0.10 0.08 0.01 -0.01 0.01 -0.38 -0.39 0.22 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 0.00 0.01 0.02 -0.04 0.18 0.06 -0.01 0.01 0.00 15 1 -0.03 0.06 0.07 0.00 0.05 0.03 0.02 -0.01 -0.01 16 6 0.01 0.05 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.02 0.04 0.18 -0.06 0.01 0.01 0.00 18 1 -0.03 -0.06 0.07 0.00 0.05 -0.03 -0.02 -0.01 0.01 19 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 20 1 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 21 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 22 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 23 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.3739 1271.8126 1282.0752 Red. masses -- 1.0818 1.1163 1.3938 Frc consts -- 0.9199 1.0638 1.3498 IR Inten -- 8.0510 15.4768 2.9722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 4 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 6 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 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 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 15 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.08 16 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 17 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 18 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.08 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 20 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 21 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 22 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1284.7918 1287.6812 1301.6568 Red. masses -- 1.5428 1.1830 1.5576 Frc consts -- 1.5005 1.1558 1.5549 IR Inten -- 5.2156 36.3691 5.4457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 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 0.00 0.00 0.00 -0.01 -0.02 0.01 5 1 0.07 -0.14 -0.05 -0.03 0.06 0.02 -0.06 0.13 0.05 6 1 0.07 0.14 -0.05 -0.03 -0.06 0.02 0.06 0.13 -0.05 7 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 8 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.15 0.09 9 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 10 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.11 0.15 -0.09 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 0.01 0.09 0.16 -0.19 0.18 -0.33 -0.02 -0.02 -0.09 15 1 -0.07 0.03 0.08 0.30 0.18 -0.18 0.05 -0.02 -0.05 16 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 0.01 0.00 17 1 0.01 -0.09 0.16 -0.19 -0.18 -0.34 0.02 -0.02 0.09 18 1 -0.07 -0.03 0.08 0.30 -0.18 -0.18 -0.05 -0.02 0.05 19 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 -0.14 0.00 20 1 0.57 0.00 -0.04 0.37 0.00 -0.02 0.00 0.61 0.00 21 1 0.15 0.00 -0.56 0.10 0.00 -0.36 0.00 0.64 0.00 22 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 23 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1305.0383 1346.7134 1385.0329 Red. masses -- 1.3362 1.8653 4.6704 Frc consts -- 1.3409 1.9932 5.2787 IR Inten -- 0.2849 20.1971 28.2831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 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 0.03 0.06 -0.02 0.01 0.03 0.00 0.07 0.16 -0.06 5 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 6 1 -0.19 -0.41 0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 7 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 8 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 9 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 10 1 0.04 0.04 -0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 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 0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.11 15 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 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 -0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 18 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 19 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 20 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 21 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 49 50 51 A A A Frequencies -- 1443.7951 1549.5567 1598.5690 Red. masses -- 3.5446 8.6810 7.9404 Frc consts -- 4.3534 12.2811 11.9551 IR Inten -- 2.2457 20.7542 6.9016 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 -0.14 0.35 0.12 -0.26 0.19 0.23 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 0.07 -0.23 -0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 5 1 0.23 -0.19 -0.20 0.02 0.04 0.06 0.06 -0.32 0.00 6 1 0.23 0.19 -0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 7 6 0.00 -0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 8 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 9 6 0.00 0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 10 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 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 0.01 -0.13 -0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 15 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 16 6 0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 0.01 0.05 17 1 0.01 0.13 -0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 18 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 19 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 21 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0824 2656.9958 2673.2464 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5557 4.5881 IR Inten -- 0.1850 25.9151 76.3104 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 0.43 0.18 -0.16 -0.02 -0.01 0.01 0.43 0.18 -0.16 15 1 0.31 -0.18 0.36 -0.01 0.00 -0.01 0.30 -0.18 0.36 16 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 -0.43 0.18 0.16 -0.02 0.01 0.01 0.43 -0.18 -0.16 18 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 0.30 0.18 0.36 19 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.64 0.00 0.17 0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1186 2732.6684 2733.9283 Red. masses -- 1.0403 1.0532 1.0457 Frc consts -- 4.4587 4.6336 4.6052 IR Inten -- 30.3574 8.9527 43.1684 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 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 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 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 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 0.01 0.00 0.00 0.45 0.17 -0.13 0.45 0.17 -0.13 15 1 0.02 -0.01 0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 16 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 17 1 0.01 0.00 0.00 -0.45 0.17 0.13 0.45 -0.17 -0.13 18 1 0.02 0.01 0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 19 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 21 1 -0.71 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3026 2741.4284 2747.5089 Red. masses -- 1.0702 1.0714 1.0746 Frc consts -- 4.7244 4.7443 4.7794 IR Inten -- 32.4267 38.6970 176.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 -0.01 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 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 0.04 0.03 -0.04 6 1 0.08 -0.07 -0.09 0.07 -0.07 -0.09 -0.04 0.03 0.04 7 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 8 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.18 -0.44 0.47 9 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 10 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 0.17 -0.43 -0.46 11 1 0.10 0.62 0.05 0.10 0.65 0.06 -0.04 -0.23 -0.02 12 1 -0.10 0.63 -0.05 0.10 -0.64 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 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 15 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.10 0.04 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 18 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6238 2759.1106 2770.1364 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6049 75.0469 144.5339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 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 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 5 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 6 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 7 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 -0.17 -0.43 0.46 0.00 -0.01 0.01 -0.04 -0.09 0.10 9 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 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 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.880921643.931421763.81045 X 0.99984 0.00000 -0.01797 Y -0.00001 1.00000 -0.00015 Z 0.01797 0.00015 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) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89997 1.09782 1.02321 1 imaginary frequencies ignored. Zero-point vibrational energy 469174.1 (Joules/Mol) 112.13531 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.64 161.30 239.55 299.08 308.53 (Kelvin) 326.27 371.70 514.78 651.10 745.05 803.06 822.71 1001.84 1108.66 1110.81 1140.07 1193.34 1235.72 1238.30 1342.75 1360.90 1378.16 1407.50 1419.98 1440.21 1450.65 1481.58 1503.70 1514.95 1537.50 1563.02 1595.37 1643.92 1645.32 1681.35 1688.54 1711.75 1715.29 1728.51 1829.85 1844.62 1848.53 1852.68 1872.79 1877.66 1937.62 1992.75 2077.30 2229.46 2299.98 3814.31 3822.82 3846.20 3880.55 3931.70 3933.51 3938.36 3944.30 3953.05 3960.41 3969.74 3985.60 Zero-point correction= 0.178699 (Hartree/Particle) Thermal correction to Energy= 0.188136 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144340 Sum of electronic and zero-point Energies= 0.173266 Sum of electronic and thermal Energies= 0.182703 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138907 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.564 94.164 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.280 31.602 23.796 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.939 3.232 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.006 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.673 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.405962D-66 -66.391515 -152.872113 Total V=0 0.636996D+16 15.804137 36.390370 Vib (Bot) 0.926951D-80 -80.032943 -184.282662 Vib (Bot) 1 0.226406D+01 0.354887 0.817158 Vib (Bot) 2 0.182605D+01 0.261512 0.602154 Vib (Bot) 3 0.121178D+01 0.083426 0.192094 Vib (Bot) 4 0.956286D+00 -0.019412 -0.044699 Vib (Bot) 5 0.924556D+00 -0.034067 -0.078442 Vib (Bot) 6 0.869773D+00 -0.060594 -0.139523 Vib (Bot) 7 0.752448D+00 -0.123523 -0.284423 Vib (Bot) 8 0.513042D+00 -0.289847 -0.667398 Vib (Bot) 9 0.378168D+00 -0.422315 -0.972416 Vib (Bot) 10 0.312325D+00 -0.505393 -1.163710 Vib (Bot) 11 0.278956D+00 -0.554465 -1.276702 Vib (Bot) 12 0.268672D+00 -0.570778 -1.314265 Vib (V=0) 0.145448D+03 2.162709 4.979821 Vib (V=0) 1 0.281861D+01 0.450035 1.036244 Vib (V=0) 2 0.239326D+01 0.378991 0.872658 Vib (V=0) 3 0.181089D+01 0.257891 0.593816 Vib (V=0) 4 0.157911D+01 0.198413 0.456863 Vib (V=0) 5 0.155110D+01 0.190639 0.438962 Vib (V=0) 6 0.150325D+01 0.177031 0.407628 Vib (V=0) 7 0.140343D+01 0.147189 0.338916 Vib (V=0) 8 0.121639D+01 0.085072 0.195886 Vib (V=0) 9 0.112691D+01 0.051888 0.119476 Vib (V=0) 10 0.108953D+01 0.037240 0.085748 Vib (V=0) 11 0.107255D+01 0.030419 0.070041 Vib (V=0) 12 0.106761D+01 0.028414 0.065425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594085D+06 5.773849 13.294778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005763 0.000031784 0.000007421 2 6 0.000072350 0.000021090 0.000043506 3 6 0.000051882 -0.000021589 0.000040804 4 6 0.000014420 -0.000026076 -0.000000182 5 1 -0.000004313 0.000000364 -0.000004637 6 1 -0.000003958 0.000000117 -0.000004710 7 6 -0.000073546 -0.000022005 -0.000035746 8 1 0.000004765 0.000004547 0.000015280 9 6 -0.000061216 0.000019431 -0.000018980 10 1 0.000012498 -0.000004642 0.000012234 11 1 -0.000004256 0.000005316 -0.000002316 12 1 -0.000006239 -0.000007923 -0.000005251 13 6 -0.000002577 -0.000004475 -0.000017492 14 1 -0.000007075 -0.000003000 0.000005559 15 1 0.000000758 -0.000001816 -0.000002159 16 6 -0.000005090 0.000005099 -0.000017178 17 1 -0.000002991 -0.000000076 0.000001702 18 1 0.000000606 0.000001752 -0.000001332 19 6 -0.000003512 0.000002187 0.000010930 20 1 0.000005284 0.000000780 -0.000014913 21 1 -0.000001359 -0.000000794 0.000001406 22 8 0.000007872 -0.000005277 -0.000005227 23 8 -0.000000066 0.000005206 -0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073546 RMS 0.000020255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048792 RMS 0.000007196 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 --- -0.09051 0.00099 0.00188 0.00239 0.00328 Eigenvalues --- 0.00884 0.00914 0.01033 0.01193 0.01382 Eigenvalues --- 0.01609 0.01694 0.01837 0.01973 0.02026 Eigenvalues --- 0.02211 0.02480 0.02729 0.03059 0.03204 Eigenvalues --- 0.03460 0.03890 0.04441 0.04832 0.04981 Eigenvalues --- 0.05106 0.05368 0.05532 0.05627 0.06029 Eigenvalues --- 0.06408 0.06480 0.07415 0.07722 0.10183 Eigenvalues --- 0.10264 0.10320 0.10956 0.13389 0.16591 Eigenvalues --- 0.21897 0.22368 0.22641 0.23224 0.23453 Eigenvalues --- 0.23830 0.24689 0.25126 0.25478 0.26315 Eigenvalues --- 0.26462 0.26856 0.27667 0.29019 0.30519 Eigenvalues --- 0.31852 0.33014 0.33346 0.34821 0.40592 Eigenvalues --- 0.48541 0.48876 0.58079 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D58 1 -0.51237 -0.49327 0.20535 -0.20295 -0.18304 D67 D71 D60 R15 R5 1 -0.18282 0.17888 0.17600 0.16400 -0.15589 Angle between quadratic step and forces= 92.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021940 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62790 0.00000 0.00000 0.00007 0.00007 2.62797 R2 2.65767 0.00003 0.00000 -0.00009 -0.00009 2.65757 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 4.05165 0.00005 0.00000 0.00083 0.00083 4.05248 R5 4.46243 0.00001 0.00000 0.00013 0.00013 4.46256 R6 2.05905 -0.00001 0.00000 -0.00005 -0.00005 2.05901 R7 2.84871 -0.00001 0.00000 -0.00007 -0.00007 2.84864 R8 2.62775 0.00001 0.00000 0.00022 0.00022 2.62797 R9 4.05410 0.00004 0.00000 -0.00160 -0.00160 4.05250 R10 4.46327 0.00001 0.00000 -0.00070 -0.00070 4.46256 R11 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R12 2.84862 -0.00001 0.00000 0.00001 0.00001 2.84863 R13 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R14 2.02853 -0.00001 0.00000 -0.00005 -0.00005 2.02848 R15 2.64709 0.00000 0.00000 0.00015 0.00015 2.64724 R16 2.66914 -0.00001 0.00000 -0.00012 -0.00012 2.66901 R17 2.02843 0.00000 0.00000 0.00005 0.00005 2.02848 R18 2.66894 -0.00001 0.00000 0.00007 0.00007 2.66901 R19 2.09492 0.00001 0.00000 0.00002 0.00002 2.09494 R20 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R21 2.91198 0.00001 0.00000 0.00002 0.00002 2.91200 R22 4.29283 0.00001 0.00000 -0.00089 -0.00089 4.29193 R23 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R24 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R25 2.07414 -0.00001 0.00000 -0.00004 -0.00004 2.07410 R26 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R27 2.74456 -0.00001 0.00000 0.00002 0.00002 2.74458 R28 2.74462 -0.00001 0.00000 -0.00004 -0.00004 2.74458 A1 2.05849 0.00000 0.00000 0.00001 0.00001 2.05849 A2 2.11459 0.00000 0.00000 -0.00005 -0.00005 2.11454 A3 2.09695 0.00000 0.00000 0.00004 0.00004 2.09698 A4 1.66908 0.00000 0.00000 -0.00006 -0.00006 1.66902 A5 1.54332 0.00001 0.00000 -0.00001 -0.00001 1.54331 A6 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A7 2.09758 0.00000 0.00000 0.00006 0.00006 2.09765 A8 1.71094 0.00000 0.00000 -0.00004 -0.00004 1.71090 A9 1.69737 -0.00001 0.00000 -0.00026 -0.00026 1.69711 A10 1.38657 0.00000 0.00000 -0.00005 -0.00005 1.38652 A11 2.14600 -0.00001 0.00000 -0.00030 -0.00030 2.14570 A12 2.00360 0.00000 0.00000 0.00008 0.00008 2.00368 A13 1.66864 0.00000 0.00000 0.00038 0.00038 1.66902 A14 1.54303 0.00001 0.00000 0.00028 0.00028 1.54330 A15 2.10644 0.00000 0.00000 -0.00008 -0.00008 2.10636 A16 2.09781 0.00000 0.00000 -0.00016 -0.00016 2.09765 A17 1.71100 0.00000 0.00000 -0.00009 -0.00009 1.71090 A18 1.69678 -0.00001 0.00000 0.00032 0.00032 1.69711 A19 1.38666 0.00000 0.00000 -0.00014 -0.00014 1.38652 A20 2.14527 -0.00001 0.00000 0.00043 0.00043 2.14570 A21 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A22 2.05857 0.00000 0.00000 -0.00008 -0.00008 2.05849 A23 2.09690 0.00000 0.00000 0.00009 0.00009 2.09698 A24 2.11457 0.00000 0.00000 -0.00003 -0.00003 2.11454 A25 1.88108 0.00000 0.00000 -0.00019 -0.00019 1.88089 A26 1.79110 0.00000 0.00000 0.00015 0.00015 1.79125 A27 2.30100 0.00001 0.00000 0.00018 0.00018 2.30117 A28 1.94094 0.00000 0.00000 0.00002 0.00002 1.94096 A29 1.90595 0.00000 0.00000 0.00003 0.00003 1.90598 A30 1.88071 0.00000 0.00000 0.00018 0.00018 1.88089 A31 1.79096 0.00000 0.00000 0.00029 0.00029 1.79125 A32 2.30141 0.00001 0.00000 -0.00023 -0.00023 2.30118 A33 1.90609 0.00000 0.00000 -0.00011 -0.00011 1.90598 A34 1.94109 0.00000 0.00000 -0.00013 -0.00013 1.94096 A35 1.91814 0.00000 0.00000 0.00006 0.00006 1.91820 A36 1.88378 0.00000 0.00000 -0.00002 -0.00002 1.88375 A37 1.96889 0.00000 0.00000 -0.00003 -0.00003 1.96886 A38 1.84596 0.00000 0.00000 -0.00002 -0.00002 1.84595 A39 1.93014 0.00000 0.00000 0.00001 0.00001 1.93016 A40 1.91229 0.00000 0.00000 0.00000 0.00000 1.91228 A41 2.14682 0.00000 0.00000 -0.00022 -0.00022 2.14660 A42 1.96888 0.00000 0.00000 -0.00002 -0.00002 1.96886 A43 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A44 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A45 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93016 A46 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A47 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A48 2.02278 0.00000 0.00000 0.00005 0.00005 2.02283 A49 1.89793 0.00000 0.00000 -0.00006 -0.00006 1.89787 A50 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A51 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A52 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A53 1.86181 0.00000 0.00000 -0.00002 -0.00002 1.86179 A54 1.81167 0.00001 0.00000 0.00046 0.00046 1.81213 A55 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A56 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 D1 -1.16024 0.00000 0.00000 0.00026 0.00026 -1.15998 D2 -1.61529 0.00000 0.00000 0.00029 0.00029 -1.61501 D3 -2.95463 0.00000 0.00000 0.00035 0.00035 -2.95428 D4 0.61609 0.00000 0.00000 -0.00006 -0.00006 0.61602 D5 1.80794 0.00000 0.00000 0.00024 0.00024 1.80818 D6 1.35289 0.00000 0.00000 0.00026 0.00026 1.35315 D7 0.01356 0.00000 0.00000 0.00033 0.00033 0.01388 D8 -2.69891 -0.00001 0.00000 -0.00009 -0.00009 -2.69900 D9 -0.00020 0.00000 0.00000 0.00019 0.00019 0.00000 D10 2.96991 0.00000 0.00000 0.00006 0.00006 2.96997 D11 -2.97020 0.00000 0.00000 0.00023 0.00023 -2.96997 D12 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D13 1.01696 0.00000 0.00000 -0.00007 -0.00007 1.01688 D14 3.02756 0.00000 0.00000 -0.00004 -0.00004 3.02752 D15 -3.13472 0.00000 0.00000 -0.00010 -0.00010 -3.13482 D16 -1.12412 0.00000 0.00000 -0.00006 -0.00006 -1.12418 D17 -1.10282 0.00000 0.00000 -0.00008 -0.00008 -1.10290 D18 0.90778 0.00000 0.00000 -0.00004 -0.00004 0.90774 D19 -0.58709 0.00000 0.00000 0.00025 0.00025 -0.58683 D20 -2.74987 0.00000 0.00000 0.00026 0.00026 -2.74961 D21 1.52811 0.00000 0.00000 0.00026 0.00026 1.52837 D22 1.17329 0.00000 0.00000 0.00003 0.00003 1.17332 D23 -0.98950 0.00000 0.00000 0.00005 0.00005 -0.98945 D24 -2.99470 0.00000 0.00000 0.00005 0.00005 -2.99466 D25 1.32978 0.00000 0.00000 0.00004 0.00004 1.32982 D26 -0.83301 0.00000 0.00000 0.00005 0.00005 -0.83296 D27 -2.83821 0.00000 0.00000 0.00005 0.00005 -2.83816 D28 2.95966 0.00000 0.00000 -0.00012 -0.00012 2.95954 D29 0.79687 0.00000 0.00000 -0.00011 -0.00011 0.79676 D30 -1.20833 0.00000 0.00000 -0.00011 -0.00011 -1.20844 D31 1.15987 0.00000 0.00000 0.00011 0.00011 1.15997 D32 -1.80841 0.00000 0.00000 0.00023 0.00023 -1.80819 D33 1.61481 0.00000 0.00000 0.00019 0.00019 1.61500 D34 -1.35347 0.00000 0.00000 0.00031 0.00031 -1.35316 D35 2.95406 0.00000 0.00000 0.00021 0.00021 2.95427 D36 -0.01422 0.00000 0.00000 0.00033 0.00033 -0.01389 D37 -0.61555 0.00000 0.00000 -0.00047 -0.00047 -0.61602 D38 2.69935 0.00001 0.00000 -0.00035 -0.00035 2.69900 D39 -1.01686 0.00000 0.00000 -0.00002 -0.00002 -1.01688 D40 -3.02741 0.00000 0.00000 -0.00011 -0.00011 -3.02752 D41 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13482 D42 1.12427 0.00000 0.00000 -0.00009 -0.00009 1.12418 D43 1.10294 0.00000 0.00000 -0.00004 -0.00004 1.10290 D44 -0.90761 0.00000 0.00000 -0.00013 -0.00013 -0.90774 D45 2.74892 0.00000 0.00000 0.00068 0.00068 2.74960 D46 -1.52906 0.00000 0.00000 0.00068 0.00068 -1.52838 D47 0.58619 0.00000 0.00000 0.00064 0.00064 0.58683 D48 0.98938 0.00000 0.00000 0.00008 0.00008 0.98945 D49 2.99458 0.00000 0.00000 0.00008 0.00008 2.99466 D50 -1.17336 0.00000 0.00000 0.00004 0.00004 -1.17332 D51 0.83291 0.00000 0.00000 0.00006 0.00006 0.83296 D52 2.83811 0.00000 0.00000 0.00006 0.00006 2.83816 D53 -1.32983 0.00000 0.00000 0.00001 0.00001 -1.32982 D54 -0.79679 0.00000 0.00000 0.00003 0.00003 -0.79676 D55 1.20842 0.00000 0.00000 0.00003 0.00003 1.20844 D56 -2.95952 0.00000 0.00000 -0.00001 -0.00001 -2.95954 D57 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D58 -1.80597 0.00002 0.00000 -0.00056 -0.00056 -1.80653 D59 1.93305 0.00001 0.00000 0.00042 0.00042 1.93347 D60 1.80706 -0.00002 0.00000 -0.00051 -0.00051 1.80654 D61 0.00113 0.00000 0.00000 -0.00112 -0.00112 0.00001 D62 -2.54304 -0.00001 0.00000 -0.00013 -0.00013 -2.54317 D63 -1.93341 0.00000 0.00000 -0.00006 -0.00006 -1.93347 D64 2.54384 0.00001 0.00000 -0.00066 -0.00066 2.54318 D65 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D66 -1.95644 0.00000 0.00000 0.00023 0.00023 -1.95621 D67 2.71033 0.00001 0.00000 0.00051 0.00051 2.71085 D68 0.03607 0.00000 0.00000 0.00010 0.00010 0.03617 D69 1.95652 0.00000 0.00000 -0.00031 -0.00031 1.95621 D70 -0.03556 0.00000 0.00000 -0.00061 -0.00061 -0.03617 D71 -2.71105 -0.00001 0.00000 0.00020 0.00020 -2.71086 D72 -1.72229 0.00000 0.00000 0.00050 0.00050 -1.72179 D73 2.53176 0.00000 0.00000 0.00051 0.00051 2.53227 D74 0.46284 0.00000 0.00000 0.00052 0.00052 0.46335 D75 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D76 2.15669 0.00000 0.00000 -0.00052 -0.00052 2.15617 D77 -2.09836 0.00000 0.00000 -0.00055 -0.00055 -2.09891 D78 -2.15558 0.00000 0.00000 -0.00058 -0.00058 -2.15617 D79 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D80 2.02872 0.00000 0.00000 -0.00061 -0.00061 2.02811 D81 2.09949 0.00000 0.00000 -0.00057 -0.00057 2.09892 D82 -2.02752 0.00000 0.00000 -0.00057 -0.00057 -2.02810 D83 0.00061 0.00000 0.00000 -0.00060 -0.00060 0.00000 D84 1.20942 0.00000 0.00000 -0.00015 -0.00015 1.20927 D85 2.58765 0.00000 0.00000 -0.00012 -0.00012 2.58753 D86 -1.56439 0.00000 0.00000 -0.00011 -0.00011 -1.56449 D87 0.45653 0.00000 0.00000 -0.00016 -0.00016 0.45637 D88 1.98730 0.00000 0.00000 -0.00051 -0.00051 1.98680 D89 -2.08519 0.00000 0.00000 -0.00047 -0.00047 -2.08566 D90 -0.05675 0.00000 0.00000 -0.00047 -0.00047 -0.05722 D91 -1.98754 0.00001 0.00000 0.00074 0.00074 -1.98680 D92 2.08499 0.00000 0.00000 0.00067 0.00067 2.08566 D93 0.05656 0.00000 0.00000 0.00066 0.00066 0.05722 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy= 8.796945D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4064 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.144 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3614 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5075 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1453 -DE/DX = 0.0 ! ! R10 R(3,10) 2.3619 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0735 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4008 -DE/DX = 0.0 ! ! R16 R(7,22) 1.4124 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R18 R(9,23) 1.4123 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,16) 1.541 -DE/DX = 0.0 ! ! R22 R(14,20) 2.2717 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0976 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R27 R(19,22) 1.4524 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4524 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9426 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.157 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1463 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6313 -DE/DX = 0.0 ! ! A5 A(1,2,8) 88.4255 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.6857 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1827 -DE/DX = 0.0 ! ! A8 A(7,2,12) 98.0297 -DE/DX = 0.0 ! ! A9 A(7,2,16) 97.2521 -DE/DX = 0.0 ! ! A10 A(8,2,12) 79.4446 -DE/DX = 0.0 ! ! A11 A(8,2,16) 122.957 -DE/DX = 0.0 ! ! A12 A(12,2,16) 114.7976 -DE/DX = 0.0 ! ! A13 A(4,3,9) 95.606 -DE/DX = 0.0 ! ! A14 A(4,3,10) 88.4089 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.6901 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.1958 -DE/DX = 0.0 ! ! A17 A(9,3,11) 98.0328 -DE/DX = 0.0 ! ! A18 A(9,3,13) 97.2185 -DE/DX = 0.0 ! ! A19 A(10,3,11) 79.4497 -DE/DX = 0.0 ! ! A20 A(10,3,13) 122.9148 -DE/DX = 0.0 ! ! A21 A(11,3,13) 114.8032 -DE/DX = 0.0 ! ! A22 A(1,4,3) 117.9476 -DE/DX = 0.0 ! ! A23 A(1,4,6) 120.1433 -DE/DX = 0.0 ! ! A24 A(3,4,6) 121.1559 -DE/DX = 0.0 ! ! A25 A(2,7,9) 107.7781 -DE/DX = 0.0 ! ! A26 A(2,7,22) 102.6225 -DE/DX = 0.0 ! ! A27 A(8,7,9) 131.8374 -DE/DX = 0.0 ! ! A28 A(8,7,22) 111.2077 -DE/DX = 0.0 ! ! A29 A(9,7,22) 109.2028 -DE/DX = 0.0 ! ! A30 A(3,9,7) 107.7568 -DE/DX = 0.0 ! ! A31 A(3,9,23) 102.6145 -DE/DX = 0.0 ! ! A32 A(7,9,10) 131.8611 -DE/DX = 0.0 ! ! A33 A(7,9,23) 109.2109 -DE/DX = 0.0 ! ! A34 A(10,9,23) 111.2162 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.9011 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.9324 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.8093 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7658 -DE/DX = 0.0 ! ! A39 A(14,13,16) 110.589 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.5659 -DE/DX = 0.0 ! ! A41 A(13,14,20) 123.0037 -DE/DX = 0.0 ! ! A42 A(2,16,13) 112.8085 -DE/DX = 0.0 ! ! A43 A(2,16,17) 109.904 -DE/DX = 0.0 ! ! A44 A(2,16,18) 107.9292 -DE/DX = 0.0 ! ! A45 A(13,16,17) 110.5901 -DE/DX = 0.0 ! ! A46 A(13,16,18) 109.5656 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.7661 -DE/DX = 0.0 ! ! A48 A(20,19,21) 115.8968 -DE/DX = 0.0 ! ! A49 A(20,19,22) 108.7436 -DE/DX = 0.0 ! ! A50 A(20,19,23) 108.7398 -DE/DX = 0.0 ! ! A51 A(21,19,22) 108.205 -DE/DX = 0.0 ! ! A52 A(21,19,23) 108.2055 -DE/DX = 0.0 ! ! A53 A(22,19,23) 106.6741 -DE/DX = 0.0 ! ! A54 A(14,20,19) 103.8008 -DE/DX = 0.0 ! ! A55 A(7,22,19) 107.401 -DE/DX = 0.0 ! ! A56 A(9,23,19) 107.4003 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4769 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -92.5495 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.2876 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 35.2993 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 103.5874 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 77.5148 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) 0.7768 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -154.6363 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0112 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 170.1632 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -170.18 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0055 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 58.2672 -DE/DX = 0.0 ! ! D14 D(1,2,7,22) 173.4664 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6063 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -64.4071 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -63.1871 -DE/DX = 0.0 ! ! D18 D(16,2,7,22) 52.0121 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -33.6375 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5562 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.5541 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 67.2245 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -56.6942 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -171.5839 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.1906 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -47.7281 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.6177 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 169.576 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 45.6573 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -69.2324 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 66.4555 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -103.6144 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 92.522 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -77.5479 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 169.255 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) -0.8149 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -35.2685 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 154.6615 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -58.2619 -DE/DX = 0.0 ! ! D40 D(4,3,9,23) -173.4581 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) 179.6122 -DE/DX = 0.0 ! ! D42 D(11,3,9,23) 64.416 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 63.194 -DE/DX = 0.0 ! ! D44 D(13,3,9,23) -52.0021 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5016 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -87.6087 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 33.586 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 56.687 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 171.5767 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -67.2286 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 47.722 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.6116 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.1936 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -45.6525 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 69.2372 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -169.5681 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) -0.0024 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -103.4745 -DE/DX = 0.0 ! ! D59 D(2,7,9,23) 110.7557 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 103.5367 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) 0.0646 -DE/DX = 0.0 ! ! D62 D(8,7,9,23) -145.7052 -DE/DX = 0.0 ! ! D63 D(22,7,9,3) -110.7765 -DE/DX = 0.0 ! ! D64 D(22,7,9,10) 145.7514 -DE/DX = 0.0 ! ! D65 D(22,7,9,23) -0.0184 -DE/DX = 0.0 ! ! D66 D(2,7,22,19) -112.0958 -DE/DX = 0.0 ! ! D67 D(8,7,22,19) 155.2907 -DE/DX = 0.0 ! ! D68 D(9,7,22,19) 2.0666 -DE/DX = 0.0 ! ! D69 D(3,9,23,19) 112.1003 -DE/DX = 0.0 ! ! D70 D(7,9,23,19) -2.0374 -DE/DX = 0.0 ! ! D71 D(10,9,23,19) -155.3319 -DE/DX = 0.0 ! ! D72 D(3,13,14,20) -98.68 -DE/DX = 0.0 ! ! D73 D(15,13,14,20) 145.0592 -DE/DX = 0.0 ! ! D74 D(16,13,14,20) 26.5185 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0298 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.5695 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -120.2273 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.5057 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0339 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.2372 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 120.2918 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.1686 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0347 -DE/DX = 0.0 ! ! D84 D(13,14,20,19) 69.2948 -DE/DX = 0.0 ! ! D85 D(21,19,20,14) 148.2612 -DE/DX = 0.0 ! ! D86 D(22,19,20,14) -89.6327 -DE/DX = 0.0 ! ! D87 D(23,19,20,14) 26.1575 -DE/DX = 0.0 ! ! D88 D(20,19,22,7) 113.8641 -DE/DX = 0.0 ! ! D89 D(21,19,22,7) -119.4725 -DE/DX = 0.0 ! ! D90 D(23,19,22,7) -3.2518 -DE/DX = 0.0 ! ! D91 D(20,19,23,9) -113.8775 -DE/DX = 0.0 ! ! D92 D(21,19,23,9) 119.4612 -DE/DX = 0.0 ! ! D93 D(22,19,23,9) 3.2408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C9H12O2|PS4615|06-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.0260941693,0.7031593888,-0.6931525228|C,1.0 9248486,1.3546930525,0.1054208239|C,1.0932533679,-1.3550114638,0.10579 80136|C,2.0263610181,-0.7032173627,-0.6930081855|H,2.6244971969,1.2482 673345,-1.4161587385|H,2.6249279772,-1.2482055933,-1.4159923518|C,-0.6 23663522,0.7005240901,-1.0008380323|H,-0.3596220707,1.4165853264,-1.75 57158213|C,-0.6239336263,-0.7002566793,-1.0010200003|H,-0.3594289214,- 1.4165174188,-1.7554671006|H,0.9344127091,-2.4288670052,0.0120988079|H ,0.9336133606,2.4285827405,0.0118364507|C,0.6947349108,-0.7705875458,1 .4369495971|H,-0.2983683457,-1.1604537716,1.7381317064|H,1.4091026716, -1.1423002896,2.2010768472|C,0.6946837465,0.7703647631,1.4368806244|H, -0.2982584067,1.1602126677,1.7386130229|H,1.4094902611,1.1421883897,2. 2005431013|C,-2.3641042381,0.0001849541,0.3451573916|H,-2.2273997317,0 .0001174001,1.4341989227|H,-3.4040674639,0.0002318092,-0.0077014764|O, -1.6969193021,1.1651996241,-0.2088745522|O,-1.6969826206,-1.1648794107 ,-0.208930528||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=5. 964e-010|RMSF=2.026e-005|ZeroPoint=0.178699|Thermal=0.188136|Dipole=-0 .0274564,-0.0001905,0.0920086|DipoleDeriv=-0.2310704,-0.1526492,-0.035 3005,-0.2340694,-0.1990065,0.0905046,-0.0057641,-0.041955,-0.29064,-0. 1612495,0.0484638,0.0358892,0.021046,-0.1584621,-0.0130147,0.0826375,0 .1715765,0.1988792,-0.1619791,-0.0481985,0.0356991,-0.0201056,-0.15882 32,0.0134561,0.0827911,-0.1713141,0.1988328,-0.2295706,0.1525771,-0.03 48395,0.2338716,-0.198478,-0.090604,-0.0066242,0.0419121,-0.2906092,0. 2091571,0.0611754,-0.0280267,0.0883565,0.1263589,-0.0524988,-0.0662851 ,-0.0524603,0.1714656,0.2090648,-0.0610983,-0.028098,-0.0882186,0.1262 549,0.0525269,-0.0660614,0.0524319,0.171475,0.696023,-0.3382703,-0.079 649,-0.3160731,-0.0774475,0.1172749,-0.383135,0.2008295,-0.0985357,-0. 0156778,0.0764847,-0.018737,-0.0198312,0.228079,-0.130439,0.0221015,-0 .0874308,0.2168111,0.6978953,0.3381321,-0.0792923,0.3159472,-0.0767241 ,-0.117368,-0.3838879,-0.201221,-0.0989188,-0.0160279,-0.0764595,-0.01 88631,0.0202675,0.228112,0.130627,0.0219618,0.0875211,0.2168147,0.0723 622,0.0381145,0.000837,-0.0236182,0.2387022,-0.0256897,0.0068889,0.009 3476,0.0499856,0.0726448,-0.0381943,0.0009065,0.0233642,0.2386349,0.02 555,0.0071411,-0.0093831,0.0500386,-0.2318412,0.0162032,-0.030385,-0.0 235623,-0.2025942,0.0915585,-0.0107743,0.1424996,-0.3424165,0.1386093, 0.0221008,-0.0114055,0.024275,0.1100394,-0.0326665,-0.0057992,-0.03594 94,0.1342601,0.1363473,-0.0202314,0.043765,-0.0137549,0.1215167,-0.050 6305,0.0274652,-0.0218168,0.1366784,-0.2318267,-0.0162929,-0.0303794,0 .0236064,-0.2026475,-0.0915717,-0.0109004,-0.1425194,-0.3423469,0.1386 499,-0.0220909,-0.0113992,-0.024309,0.110037,0.0326304,-0.0058277,0.03 59471,0.1342551,0.1363289,0.0202582,0.0437667,0.013713,0.1215204,0.050 6092,0.0274795,0.0218001,0.1366402,0.4628773,0.0000339,-0.1351973,-0.0 008139,0.487299,-0.0002167,-0.3349124,0.0000087,0.2592019,0.0365433,0. 0000012,0.0158282,0.0000398,0.0058437,0.0000078,-0.0386801,-0.0000018, 0.1547213,0.2109016,-0.0000066,0.0282183,0.0000559,0.0547447,0.0000189 ,0.0729075,-0.000009,0.0429323,-0.9681075,0.221914,0.1686619,0.0198343 ,-0.4614599,0.1160861,0.4827429,-0.1191602,-0.405154,-0.9701649,-0.221 9586,0.168094,-0.0200172,-0.4615312,-0.1161504,0.4846781,0.1193294,-0. 404524|Polar=101.0446737,0.0088276,86.9171018,-7.1172655,-0.0080376,61 .954368|HyperPolar=150.6314987,0.647252,82.90455,-0.1408036,-73.418260 8,-0.0369634,-1.2193959,21.1144859,-0.041814,-22.3324488|PG=C01 [X(C9H 12O2)]|NImag=1||0.39987030,-0.02376354,0.61233951,-0.23965427,-0.00326 088,0.38395484,-0.16882907,-0.00297754,0.10226925,0.21856646,0.1274411 5,-0.14091932,-0.10459726,-0.14725923,0.52993806,0.15407364,-0.0912246 2,-0.18689181,-0.24506246,0.02240406,0.49001494,0.04049399,-0.13436297 ,-0.03409569,-0.11187123,0.00429252,-0.00125569,0.21881509,-0.02098009 ,-0.05043279,0.01979087,-0.00432007,-0.01187693,0.00308733,0.14718516, 0.53005793,0.00430778,0.02594224,0.00345582,-0.00120104,-0.00308564,-0 .00409665,-0.24511708,-0.02252657,0.49013061,-0.07431684,0.05265799,0. 01636891,0.04046009,0.02101682,0.00432891,-0.16887477,-0.12748176,0.15 409385,0.39983072,-0.05256499,-0.29534850,0.05005694,0.13445930,-0.050 37998,-0.02587136,0.00284675,-0.14099403,0.09129545,0.02369701,0.61240 053,0.01640007,-0.05001391,-0.07970606,-0.03414534,-0.01978661,0.00344 746,0.10235934,0.10471079,-0.18700725,-0.23973974,0.00303829,0.3840798 9,-0.09681249,-0.04600398,0.06750128,-0.01126722,-0.00505369,0.0250569 5,0.00618639,0.00040456,0.00228099,0.00074538,-0.01153372,0.00434782,0 .10607306,-0.05073169,-0.08004424,0.06321059,0.00589482,0.00662409,-0. 00666416,0.00103041,-0.00301102,-0.00025232,-0.01695691,-0.03156403,0. 02081120,0.06013363,0.10855418,0.06353649,0.06738354,-0.11695726,0.026 50585,0.00263573,-0.01845861,0.00473724,0.00015682,0.00213799,0.003764 65,0.00601708,0.00092320,-0.09652172,-0.07510883,0.13502323,0.00073453 ,0.01155043,0.00435371,0.00619194,-0.00040048,0.00228398,-0.01126707,0 .00505140,0.02505022,-0.09684393,0.04599523,0.06751238,-0.00026586,-0. 00011317,-0.00101740,0.10610445,0.01696904,-0.03155819,-0.02080382,-0. 00102646,-0.00301126,0.00025312,-0.00589699,0.00662531,0.00667159,0.05 072693,-0.08002416,-0.06319157,0.00011304,-0.00057487,-0.00015206,-0.0 6014100,0.10852823,0.00376263,-0.00600852,0.00092733,0.00474036,-0.000 15323,0.00213835,0.02650510,-0.00262759,-0.01847609,0.06354599,-0.0673 6684,-0.11694704,-0.00101727,0.00015165,-0.00007010,-0.09653679,0.0750 7517,0.13502068,-0.05384270,0.06788003,0.02986038,0.10209177,0.0092013 2,0.01471531,0.06506294,0.00748994,0.00185865,-0.02684413,-0.05895266, 0.02096652,-0.00322932,-0.00040066,-0.00249241,-0.00276504,0.00067963, -0.00121689,0.22514678,-0.03788622,0.07846788,0.03377917,0.11259656,-0 .00986864,0.01336746,0.10383315,-0.00576518,0.01232076,-0.03128722,-0. 07713419,0.03104318,-0.00326658,-0.00052711,-0.00302580,-0.00303294,0. 00052219,-0.00244294,-0.05856446,0.61296301,-0.02294872,0.03858541,0.0 1767179,0.06517685,0.00427353,-0.00008313,0.03970634,0.00439896,0.0028 0181,-0.01539750,-0.03599733,0.01493438,-0.00156385,-0.00007415,-0.001 80200,-0.00129780,0.00012534,-0.00144763,-0.20683294,-0.13926621,0.302 64758,0.00207163,-0.00829403,-0.00585604,-0.01839871,-0.00015971,-0.00 895568,-0.01077945,-0.00018652,-0.00111008,0.00318374,0.00858731,-0.00 269491,0.00014776,0.00013520,0.00019291,0.00038945,-0.00013312,0.00003 713,-0.02098352,-0.01304879,0.03802420,0.05340007,0.00215988,-0.002458 37,-0.00107439,-0.00264196,0.00112515,0.00122769,-0.00316364,-0.000717 20,-0.00023932,0.00026738,0.00263234,-0.00055318,0.00005947,0.00016332 ,0.00000616,0.00025366,-0.00012777,-0.00011814,-0.02729510,-0.11468875 ,0.09320890,0.03579592,0.14014872,0.00342187,-0.00848932,-0.00472109,- 0.02159238,0.00011796,-0.01009421,-0.01017203,-0.00018683,-0.00094268, 0.00370249,0.00845526,-0.00316147,0.00025394,-0.00009135,0.00054055,0. 00029086,-0.00003543,0.00032981,0.04809843,0.10657781,-0.11560885,-0.0 5024334,-0.10878375,0.14801951,-0.02683111,0.05885876,0.02091524,0.065 00464,-0.00748858,0.00187614,0.10183460,-0.00917354,0.01462493,-0.0537 0850,-0.06778555,0.02982039,-0.00276212,-0.00068172,-0.00121184,-0.003 22345,0.00039881,-0.00248517,-0.07590951,-0.06308250,-0.02590972,0.007 55073,-0.00754976,0.00494765,0.22536567,0.03134146,-0.07712909,-0.0310 4358,-0.10397566,-0.00581859,-0.01239020,-0.11242158,-0.00987764,-0.01 329563,0.03782132,0.07845722,-0.03376432,0.00303152,0.00052321,0.00244 521,0.00326616,-0.00052573,0.00302086,0.06312497,-0.31932883,0.0498913 6,-0.01403485,-0.02970956,-0.00464370,0.05847510,0.61308536,-0.0154046 3,0.03595212,0.01491969,0.03969286,-0.00439005,0.00281902,0.06500936,- 0.00424510,-0.00009534,-0.02288523,-0.03853723,0.01763749,-0.00129400, -0.00012483,-0.00144834,-0.00156165,0.00007310,-0.00179741,-0.02594657 ,-0.04991499,-0.06861107,0.00248107,0.01827787,0.00389126,-0.20682588, 0.13925550,0.30268037,0.00318644,-0.00858537,-0.00269032,-0.01078846,0 .00018413,-0.00111563,-0.01837216,0.00016260,-0.00892602,0.00206615,0. 00829273,-0.00585427,0.00038951,0.00013355,0.00003625,0.00014748,-0.00 013494,0.00019233,0.00756670,0.01401044,0.00248077,-0.00008180,0.00019 024,-0.00043160,-0.02103891,0.01314729,0.03806314,0.05343460,-0.000265 78,0.00263097,0.00055027,0.00316515,-0.00071760,0.00024061,0.00263719, 0.00112016,-0.00122979,-0.00215905,-0.00245636,0.00107519,-0.00025387, -0.00012823,0.00011914,-0.00005937,0.00016326,-0.00000594,0.00755165,- 0.02969192,-0.01826606,-0.00019075,-0.00080907,0.00010232,0.02736991,- 0.11476977,-0.09320375,-0.03587286,0.14021446,0.00370862,-0.00845349,- 0.00316045,-0.01018354,0.00018225,-0.00094858,-0.02155569,-0.00011675, -0.01006436,0.00341193,0.00848810,-0.00471927,0.00029068,0.00003553,0. 00033002,0.00025399,0.00009140,0.00053981,0.00496184,0.00463785,0.0038 9623,-0.00043199,-0.00010338,0.00007621,0.04812681,-0.10655837,-0.1155 3043,-0.05031612,0.10877804,0.14790130,0.00021127,0.00093475,0.0058816 1,0.00244148,0.00102046,0.00046393,-0.03534465,-0.02468028,-0.00074163 ,-0.00580038,-0.02690496,0.00505015,-0.00002585,-0.00056747,-0.0002026 8,-0.00124789,-0.00023883,-0.00079505,-0.00291867,-0.00290731,-0.00164 404,0.00045276,0.00029036,0.00035547,-0.00418315,0.00954438,-0.0045250 6,-0.00023705,0.00067432,-0.00047991,0.04137673,-0.00181564,-0.0010081 6,-0.00026642,-0.00100143,0.00032145,-0.00070357,-0.02888706,-0.213733 84,-0.01524997,-0.01284938,-0.02324206,0.00650886,0.00001686,-0.000143 02,0.00005880,-0.00004960,0.00039326,0.00066783,0.00087216,0.00082103, 0.00043724,-0.00009019,-0.00004288,0.00000857,0.00607759,-0.00508618,0 .00220211,-0.00001303,0.00029530,0.00047281,0.03718618,0.26175687,0.00 234940,0.00180364,0.00214182,0.00143188,0.00084419,0.00007236,-0.00078 663,-0.01575484,-0.03340918,0.00670392,0.01578676,0.00069614,-0.000134 77,0.00016721,-0.00017730,-0.00044972,0.00070340,-0.00055430,-0.001895 90,-0.00155673,-0.00097278,0.00030055,0.00021336,0.00022796,-0.0029111 4,0.00583328,-0.00204262,-0.00070077,0.00075610,-0.00046909,-0.0069887 1,0.02090585,0.04846266,-0.00582292,0.02692368,0.00505648,-0.03531451, 0.02468251,-0.00073086,0.00245126,-0.00101965,0.00046167,0.00020440,-0 .00094417,0.00588445,-0.00124774,0.00023787,-0.00079479,-0.00002673,0. 00056789,-0.00020277,-0.00421341,-0.00957910,-0.00454499,-0.00023452,- 0.00067392,-0.00047917,-0.00292455,0.00291672,-0.00164631,0.00045409,- 0.00029095,0.00035637,-0.00034373,0.00031610,-0.00018873,0.04139632,0. 01284568,-0.02322039,-0.00650176,0.02890598,-0.21372308,0.01523427,0.0 0100592,0.00032129,0.00070267,0.00181241,-0.00101354,0.00027073,0.0000 4915,0.00039312,-0.00066800,-0.00001679,-0.00014284,-0.00005917,-0.006 09954,-0.00511325,-0.00222057,0.00001307,0.00029484,-0.00047244,-0.000 87535,0.00082783,-0.00044027,0.00009068,-0.00004307,-0.00000772,-0.000 31589,-0.00009687,-0.00024304,-0.03718572,0.26174693,0.00669601,-0.015 77059,0.00070145,-0.00076333,0.01573513,-0.03340583,0.00143833,-0.0008 4365,0.00007046,0.00234595,-0.00180935,0.00214410,-0.00044931,-0.00070 379,-0.00055376,-0.00013482,-0.00016700,-0.00017687,-0.00293391,-0.005 85510,-0.00205053,-0.00069981,-0.00075609,-0.00046919,-0.00190021,0.00 156164,-0.00097365,0.00030146,-0.00021383,0.00022841,-0.00018880,0.000 24326,-0.00010542,-0.00697221,-0.02088124,0.04846970,-0.00634824,0.009 51432,0.00432820,0.01281820,-0.00842768,0.00084583,-0.05369879,0.01983 302,0.03936229,-0.01577139,-0.00977342,0.03133040,-0.00051036,0.000002 07,-0.00047971,0.00134485,-0.00122824,0.00377852,-0.00666826,-0.007115 10,-0.00431054,0.00090063,0.00023235,0.00086662,-0.01029346,0.00810114 ,-0.01106733,0.00076014,-0.00014997,0.00088231,0.00472937,0.00097731,0 .00189995,0.00023429,-0.00029656,0.00092205,0.41974229,0.00197552,-0.0 0510978,0.00085048,-0.00787270,-0.02527343,0.01984602,0.01249695,-0.08 540527,-0.05467174,0.00166720,0.01413114,0.00373744,-0.00000175,0.0000 6524,-0.00024598,-0.00222355,-0.00059815,-0.00075576,0.00142564,0.0011 3601,0.00145932,-0.00015916,-0.00007350,-0.00022071,0.00032797,-0.0005 0548,0.00193491,0.00016263,-0.00024851,-0.00008168,0.00511556,-0.01903 803,-0.02660767,-0.00124850,-0.00033778,0.00043705,0.00066309,0.463274 08,-0.00051912,0.00497455,-0.00051909,0.00755097,0.02615408,-0.0031556 1,0.04996060,-0.06083708,-0.18268569,0.02009892,-0.00570506,-0.0300000 8,-0.00057473,-0.00011469,-0.00024517,0.00148164,0.00099724,0.00057525 ,-0.00416151,-0.00568471,-0.00443715,0.00054817,0.00004784,0.00072465, -0.01371360,0.00795549,-0.01669390,0.00057213,-0.00001350,0.00087194,0 .00273385,-0.01434808,-0.01069412,0.00021793,0.00063011,-0.00267061,-0 .02699656,0.01359536,0.46318832,-0.00011370,0.00011575,-0.00010490,-0. 00009463,0.00030708,0.00005273,-0.01308427,0.00058850,0.01717613,-0.00 031542,0.00018881,0.00023647,0.00000711,-0.00000427,-0.00000062,0.0000 5385,-0.00000171,0.00018632,0.00037844,-0.00043062,-0.00022003,-0.0000 3295,0.00002484,0.00001601,0.00111503,0.00057043,-0.00135947,-0.000138 75,0.00002425,-0.00000373,0.00010506,0.00029290,0.00022934,0.00006433, -0.00002557,-0.00006366,-0.17591965,-0.05553806,0.04295583,0.21533270, 0.00027399,-0.00051946,-0.00024333,-0.00041422,-0.00162144,-0.00007827 ,0.00541139,0.00513874,-0.00166927,0.00048047,0.00049115,-0.00174382,0 .00007740,-0.00000879,0.00007014,0.00000556,0.00014253,-0.00011546,0.0 0006841,0.00010970,0.00018350,0.00000034,-0.00001450,0.00002826,0.0005 0664,0.00000632,0.00025962,-0.00005533,0.00009027,0.00002361,0.0005942 2,0.00006555,-0.00066717,-0.00012847,-0.00017429,0.00017255,-0.0539541 6,-0.05523439,0.01545893,0.06744125,0.07527842,0.00032434,-0.00101725, -0.00020059,-0.00101659,0.00008768,-0.00020895,0.02701244,0.00162533,- 0.01905800,0.00138646,-0.00022897,-0.00257398,0.00011261,0.00002711,0. 00004701,0.00010775,0.00020407,-0.00051305,0.00047263,0.00087411,0.000 38317,-0.00006520,0.00001124,-0.00014353,0.00082821,-0.00042249,-0.001 71518,-0.00013206,0.00002305,-0.00022731,0.00040228,-0.00027791,-0.000 20281,0.00002441,0.00007412,0.00001416,0.04235302,0.01629791,-0.044555 60,-0.05939604,-0.01891527,0.06219327,0.00027239,-0.00055276,-0.000213 44,-0.00079781,-0.00019738,0.00003765,0.00437073,-0.00144914,-0.003409 38,-0.00009532,0.00091549,0.00052959,0.00008100,0.00003792,0.00003433, -0.00011085,-0.00010535,-0.00016755,0.00044354,0.00061573,0.00028783,- 0.00008515,-0.00000811,-0.00009143,0.00056732,-0.00069863,0.00053180,- 0.00010027,0.00000308,-0.00009798,0.00010615,-0.00011890,0.00004820,0. 00006821,0.00007601,0.00006615,-0.10735777,0.03852399,-0.07844085,-0.0 2328018,0.00328402,-0.01363536,0.12481692,-0.00075272,0.00107705,0.000 16960,0.00099136,-0.00176225,-0.00068558,-0.00197659,0.00512405,-0.005 23227,-0.00048801,-0.00142806,-0.00001862,0.00000191,-0.00002263,0.000 01937,0.00018308,0.00007175,0.00026187,-0.00045230,-0.00071190,-0.0003 6070,0.00007505,0.00001614,0.00010462,-0.00056004,0.00081922,-0.001143 51,0.00000069,0.00008032,0.00009951,0.00007921,-0.00010853,-0.00052848 ,0.00025977,-0.00004540,0.00046570,0.03605447,-0.04978633,0.03803397,- 0.00335015,0.00451680,-0.00210706,-0.04806773,0.07166521,-0.00105997,0 .00186096,0.00062029,0.00190843,-0.00029398,-0.00026002,-0.01007245,0. 00003926,-0.03950520,-0.00115246,-0.00259554,0.00024144,-0.00002734,0. 00000275,-0.00007549,0.00048908,-0.00005929,0.00049899,-0.00127632,-0. 00157958,-0.00058363,0.00020489,0.00008528,0.00013981,-0.00169279,0.00 150774,-0.00177930,0.00012408,-0.00003209,0.00011010,-0.00006374,-0.00 057704,-0.00045153,-0.00007962,-0.00000738,0.00003633,-0.07934094,0.04 120864,-0.11507333,-0.00226865,-0.00029806,0.00361093,0.09808629,-0.04 799647,0.15204685,-0.01577159,0.00976587,0.03132639,-0.05363186,-0.019 79013,0.03930551,0.01281077,0.00844787,0.00084558,-0.00634694,-0.00951 400,0.00433282,0.00133981,0.00122933,0.00377668,-0.00051027,-0.0000025 7,-0.00048030,-0.01030910,-0.00810801,-0.01109497,0.00075879,0.0001492 8,0.00088189,-0.00666603,0.00712172,-0.00430806,0.00090181,-0.00023331 ,0.00086726,0.00023539,0.00029746,0.00092493,0.00472825,-0.00096931,0. 00188931,-0.05970027,0.00122056,0.00128137,-0.00281417,-0.02406915,0.0 0289886,0.00019626,0.01746075,-0.00452174,0.41974942,-0.00167776,0.014 13339,-0.00373137,-0.01244618,-0.08538523,0.05464828,0.00788771,-0.025 27700,-0.01984285,-0.00197578,-0.00511456,-0.00084916,0.00222397,-0.00 059666,0.00075753,0.00000121,0.00006534,0.00024579,-0.00033387,-0.0005 0759,-0.00193988,-0.00016241,-0.00024797,0.00008179,-0.00142690,0.0011 4008,-0.00146153,0.00015940,-0.00007338,0.00022092,0.00124985,-0.00033 789,-0.00043610,-0.00510349,-0.01903546,0.02660888,-0.00121928,-0.1856 2113,0.00341482,-0.01096164,-0.02509874,0.00339433,0.00786957,-0.02697 732,0.00907118,-0.00067581,0.46326205,0.02008865,0.00570903,-0.0300009 4,0.04990647,0.06082104,-0.18268447,0.00755447,-0.02614706,-0.00315193 ,-0.00051608,-0.00497842,-0.00051685,0.00147857,-0.00099638,0.00057195 ,-0.00057485,0.00011434,-0.00024515,-0.01373905,-0.00796362,-0.0167226 1,0.00057174,0.00001369,0.00087199,-0.00415821,0.00569297,-0.00443946, 0.00054845,-0.00004774,0.00072519,0.00021901,-0.00063057,-0.00266990,0 .00272321,0.01434715,-0.01069901,0.00128264,-0.00340392,-0.05692199,0. 00173879,0.00651602,0.00283770,-0.00366116,0.01828318,-0.00071018,-0.0 2697509,-0.01357662,0.46317718,-0.00031552,-0.00018757,0.00023743,-0.0 1305517,-0.00058678,0.01716637,-0.00009400,-0.00030632,0.00005280,-0.0 0011258,-0.00011640,-0.00010532,0.00005384,0.00000173,0.00018575,0.000 00689,0.00000440,-0.00000042,0.00111238,-0.00057008,-0.00135715,-0.000 13832,-0.00002367,-0.00000364,0.00037962,0.00043037,-0.00022063,-0.000 03317,-0.00002447,0.00001588,0.00006389,0.00002542,-0.00006392,0.00010 540,-0.00029318,0.00022923,-0.00281401,0.01095993,0.00174144,0.0010377 7,-0.00039940,-0.00004645,-0.00007610,0.00020032,-0.00003573,-0.175879 50,0.05552653,0.04303017,0.21527136,-0.00047969,0.00048924,0.00174296, -0.00541047,0.00513741,0.00167424,0.00041336,-0.00162447,0.00007872,-0 .00027360,-0.00051812,0.00024349,-0.00000590,0.00014255,0.00011525,-0. 00007742,-0.00000886,-0.00007020,-0.00050568,0.00000646,-0.00025969,0. 00005513,0.00008998,-0.00002364,-0.00006775,0.00010961,-0.00018331,-0. 00000043,-0.00001450,-0.00002828,0.00012859,-0.00017436,-0.00017303,-0 .00059390,0.00006563,0.00066728,0.02406713,-0.02509709,-0.00652835,0.0 0039912,-0.00059291,-0.00019800,0.00014946,-0.00202147,0.00014604,0.05 394440,-0.05523268,-0.01548881,-0.06743025,0.07527602,0.00138578,0.000 23020,-0.00257423,0.02700683,-0.00162631,-0.01908257,-0.00101559,-0.00 008711,-0.00020789,0.00032463,0.00101680,-0.00020131,0.00010879,-0.000 20413,-0.00051257,0.00011255,-0.00002696,0.00004722,0.00082820,0.00042 402,-0.00171067,-0.00013151,-0.00002271,-0.00022685,0.00047302,-0.0008 7485,0.00038277,-0.00006558,-0.00001088,-0.00014369,0.00002397,-0.0000 7419,0.00001395,0.00040244,0.00027784,-0.00020284,0.00289929,-0.003399 16,0.00283574,-0.00004655,0.00019674,0.00065137,-0.00005848,-0.0000560 1,0.00006976,0.04242148,-0.01632603,-0.04460715,-0.05947789,0.01895087 ,0.06225742,-0.00009511,-0.00091328,0.00053083,0.00436157,0.00144841,- 0.00343660,-0.00079676,0.00019729,0.00003739,0.00027182,0.00055144,-0. 00021318,-0.00011019,0.00010533,-0.00016719,0.00008099,-0.00003787,0.0 0003434,0.00056796,0.00069867,0.00053267,-0.00010024,-0.00000304,-0.00 009797,0.00044277,-0.00061553,0.00028743,-0.00008518,0.00000818,-0.000 09141,0.00006807,-0.00007606,0.00006611,0.00010624,0.00011923,0.000048 01,0.00019370,-0.00787495,-0.00365978,-0.00007595,-0.00014934,-0.00005 872,0.00102644,0.00032552,0.00020091,-0.10745200,-0.03855790,-0.078439 57,-0.02328879,-0.00328680,-0.01361895,0.12493023,0.00048952,-0.001427 82,0.00001760,0.00197521,0.00512407,0.00522597,-0.00099133,-0.00175945 ,0.00068582,0.00075248,0.00107762,-0.00016991,-0.00018273,0.00007159,- 0.00026172,-0.00000178,-0.00002266,-0.00001940,0.00056205,0.00081999,0 .00114450,-0.00000084,0.00008006,-0.00009953,0.00045196,-0.00071264,0. 00036060,-0.00007515,0.00001613,-0.00010465,-0.00025989,-0.00004531,-0 .00046525,-0.00007861,-0.00010833,0.00052877,-0.01747112,-0.02698161,- 0.01826908,-0.00020019,-0.00202401,0.00005614,-0.00032642,-0.00039691, -0.00044849,-0.03608734,-0.04979835,-0.03802501,0.00334985,0.00451717, 0.00210446,0.04810991,0.07167981,-0.00115361,0.00259376,0.00023959,-0. 01009383,-0.00004434,-0.03949321,0.00190741,0.00029442,-0.00026139,-0. 00105945,-0.00186105,0.00062077,0.00048828,0.00005960,0.00049891,-0.00 002739,-0.00000279,-0.00007563,-0.00169528,-0.00150842,-0.00178338,0.0 0012380,0.00003194,0.00010999,-0.00127542,0.00158047,-0.00058286,0.000 20508,-0.00008548,0.00013987,-0.00007933,0.00000748,0.00003659,-0.0000 6469,0.00057709,-0.00045210,-0.00452076,-0.00906404,-0.00070273,-0.000 03532,-0.00014577,0.00006992,0.00020108,0.00044974,0.00090153,-0.07933 885,-0.04119679,-0.11497318,-0.00225326,0.00029999,0.00362007,0.098093 10,0.04797989,0.15192454,-0.00000724,0.00008332,-0.00022149,-0.0007792 4,0.00014476,0.00018700,-0.00077489,-0.00014613,0.00018625,-0.00000888 ,-0.00008352,-0.00021960,-0.00008164,-0.00008610,0.00015182,-0.0000815 0,0.00008597,0.00015147,-0.03502039,-0.02465922,0.02892855,-0.00179195 ,0.00163798,0.00187638,-0.03502186,0.02466016,0.02893381,-0.00179052,- 0.00163896,0.00187910,-0.00001252,0.00015202,0.00002569,-0.00001284,-0 .00015158,0.00002550,-0.00108163,0.00006373,0.00017259,-0.00088306,0.0 0066774,-0.00122867,-0.00000779,0.00004235,-0.00007245,-0.00108229,-0. 00006381,0.00017249,-0.00088278,-0.00066702,-0.00122858,-0.00000784,-0 .00004224,-0.00007240,0.47113683,-0.00238065,-0.00072978,0.00101940,0. 00079024,0.00064782,0.00024035,-0.00078440,0.00064925,-0.00023699,0.00 237761,-0.00073343,-0.00101528,0.00014286,0.00015329,-0.00041298,-0.00 014261,0.00015238,0.00041069,-0.03907659,0.01747708,0.02117262,0.00455 928,-0.00175137,-0.00157825,0.03908057,0.01750737,-0.02120182,-0.00455 958,-0.00175026,0.00158138,-0.00012161,-0.00021437,-0.00036446,0.00012 022,-0.00021330,0.00036366,-0.00041371,-0.00017712,0.00032686,0.001425 70,0.00000649,0.00096378,0.00008499,-0.00001158,0.00001088,0.00041551, -0.00017791,-0.00032774,-0.00142575,0.00000743,-0.00096389,-0.00008504 ,-0.00001129,-0.00001040,0.00000616,0.35352380,-0.00016685,-0.00021476 ,-0.00011875,-0.00059090,0.00015617,0.00095991,-0.00059080,-0.00015305 ,0.00096016,-0.00016302,0.00021393,-0.00012122,0.00012669,0.00007171,- 0.00012166,0.00012636,-0.00007138,-0.00012094,0.02693746,0.01750962,-0 .02455589,0.00366429,-0.00109142,-0.00123998,0.02695807,-0.01752019,-0 .02456527,0.00366328,0.00109360,-0.00123866,-0.00006926,-0.00016692,-0 .00012538,-0.00006843,0.00016626,-0.00012459,0.00003103,0.00014395,-0. 00020096,-0.00149661,0.00075107,-0.00033478,-0.00000060,-0.00000774,0. 00005388,0.00003145,-0.00014383,-0.00020130,-0.00149731,-0.00075087,-0 .00033532,-0.00000059,0.00000765,0.00005389,-0.04394645,-0.00002193,0. 44722903,0.00005347,-0.00012256,-0.00015353,-0.00008287,-0.00000436,0. 00013090,-0.00008302,0.00000449,0.00013107,0.00005363,0.00012255,-0.00 015372,0.00001387,-0.00001274,0.00001534,0.00001383,0.00001276,0.00001 538,0.00053070,-0.00158877,0.00068481,-0.00030013,0.00016374,0.0001847 6,0.00053072,0.00158966,0.00068438,-0.00030019,-0.00016368,0.00018469, 0.00003527,0.00000729,-0.00000085,0.00003535,-0.00000736,-0.00000078,- 0.00036456,0.00000555,-0.00006686,0.00001828,0.00034352,-0.00021730,-0 .00005227,0.00001755,-0.00001988,-0.00036501,-0.00000550,-0.00006654,0 .00001879,-0.00034331,-0.00021756,-0.00005223,-0.00001754,-0.00001990, -0.03890737,0.00000035,-0.03125400,0.04316034,0.00011461,0.00002803,-0 .00001905,0.00015913,-0.00008930,-0.00003964,-0.00015849,-0.00008921,0 .00003933,-0.00011441,0.00002785,0.00001918,-0.00000132,-0.00000812,0. 00001197,0.00000127,-0.00000807,-0.00001192,0.00263798,-0.00353438,0.0 0255143,-0.00050984,0.00041086,0.00056215,-0.00263797,-0.00353617,-0.0 0255018,0.00050969,0.00041087,-0.00056208,-0.00000953,0.00000749,-0.00 000616,0.00000954,0.00000740,0.00000617,0.00023942,0.00003709,0.000074 56,-0.00001404,0.00003151,0.00008856,0.00002030,0.00001114,0.00001173, -0.00023975,0.00003714,-0.00007436,0.00001444,0.00003163,-0.00008857,- 0.00002027,0.00001111,-0.00001177,0.00000129,-0.03064424,0.00001129,-0 .00000104,0.04582956,-0.00007772,-0.00014471,-0.00014296,-0.00014335,- 0.00001341,0.00025323,-0.00014378,0.00001416,0.00025330,-0.00007672,0. 00014453,-0.00014353,0.00004906,0.00002164,-0.00001949,0.00004898,-0.0 0002155,-0.00001932,0.00043568,0.00049044,-0.00106263,0.00000676,0.000 04917,-0.00025232,0.00043645,-0.00049139,-0.00106353,0.00000660,-0.000 04882,-0.00025241,0.00000825,-0.00005719,-0.00000938,0.00000847,0.0000 5701,-0.00000919,0.00006307,0.00001783,-0.00020098,0.00031618,-0.00011 190,0.00027120,-0.00005964,-0.00001053,0.00003890,0.00006301,-0.000017 73,-0.00020085,0.00031652,0.00011184,0.00027108,-0.00005961,0.00001051 ,0.00003889,-0.02596753,0.00000992,-0.20330584,0.01850189,-0.00001198, 0.25554007,-0.00007984,0.00026249,0.00004124,0.00020327,0.00002666,0.0 0001497,0.00020349,-0.00002695,0.00001463,-0.00008019,-0.00026245,0.00 004173,-0.00004819,-0.00003351,0.00002856,-0.00004814,0.00003345,0.000 02846,-0.00176349,-0.00047937,-0.00023633,0.00004989,-0.00010746,0.000 15346,-0.00176389,0.00047868,-0.00023516,0.00004998,0.00010730,0.00015 371,0.00000657,0.00005642,0.00000013,0.00000645,-0.00005632,0.00000002 ,0.00012464,-0.00004062,0.00007149,-0.00010409,0.00007201,-0.00005886, -0.00001365,0.00002462,-0.00002804,0.00012469,0.00004060,0.00007153,-0 .00010412,-0.00007195,-0.00005888,-0.00001364,-0.00002460,-0.00002804, -0.18590144,0.00000812,-0.05586334,-0.00457542,0.00000061,-0.00759907, 0.24030696,0.00015392,0.00005707,-0.00017566,-0.00018620,-0.00004061,0 .00019518,0.00018550,-0.00004097,-0.00019527,-0.00015399,0.00005726,0. 00017518,-0.00001865,-0.00001566,0.00004175,0.00001864,-0.00001559,-0. 00004155,-0.00081952,-0.00372309,-0.00246161,-0.00055590,-0.00005964,- 0.00010630,0.00081983,-0.00372501,0.00246254,0.00055602,-0.00005969,0. 00010561,0.00003268,0.00003254,0.00003817,-0.00003254,0.00003247,-0.00 003807,-0.00007396,0.00000145,-0.00005580,0.00004564,0.00000224,0.0000 0930,-0.00000528,0.00000411,0.00000025,0.00007373,0.00000149,0.0000558 4,-0.00004550,0.00000228,-0.00000922,0.00000531,0.00000408,-0.00000029 ,0.00000726,-0.03405063,0.00000175,0.00000110,0.00694805,0.00000128,-0 .00000706,0.04595546,0.00017737,-0.00018457,-0.00003115,-0.00017269,-0 .00001410,-0.00014948,-0.00017229,0.00001371,-0.00014912,0.00017682,0. 00018469,-0.00003107,-0.00001859,-0.00000931,0.00002082,-0.00001857,0. 00000927,0.00002077,0.00062083,0.00124265,-0.00005581,0.00022449,-0.00 012039,0.00006384,0.00062028,-0.00124253,-0.00005582,0.00022465,0.0001 2036,0.00006369,-0.00001709,0.00001353,0.00001356,-0.00001716,-0.00001 347,0.00001352,-0.00011941,0.00002001,0.00003320,0.00006057,-0.0000770 2,-0.00002665,-0.00000728,-0.00000793,-0.00000110,-0.00011957,-0.00002 002,0.00003319,0.00006066,0.00007700,-0.00002658,-0.00000729,0.0000079 3,-0.00000109,-0.06174639,0.00000266,-0.05747741,-0.02070865,0.0000016 6,-0.01024729,0.05922877,-0.00000308,0.05947441,0.00424394,-0.00594976 ,-0.00480029,-0.02159083,-0.00158472,-0.00052428,-0.00565420,-0.001183 53,0.00053797,-0.00193494,0.00684434,-0.00089119,0.00044642,0.00016785 ,0.00049380,0.00087574,-0.00047698,-0.00056758,-0.13152626,0.06670628, 0.09697050,-0.01925489,-0.00042926,0.01791110,-0.02688660,0.03280151,0 .02458717,0.00327483,-0.00067266,0.00014945,0.00057319,-0.00018201,0.0 0060245,-0.00028718,0.00119225,-0.00045828,0.00105490,0.00029148,-0.00 076310,-0.00068195,-0.00011111,0.00006907,-0.00002590,0.00000244,0.000 29170,-0.00137671,-0.00005532,-0.00049241,-0.00057206,-0.00005318,-0.0 0013604,0.00005418,0.00006985,0.00040755,-0.08351129,-0.03700553,0.037 09571,0.00030978,-0.01060309,0.00693404,-0.02329304,-0.02751016,0.0108 6520,0.28454961,0.00017700,-0.00093241,-0.00055646,-0.00175350,0.00163 390,0.00007285,-0.00233864,-0.00006781,0.00005830,0.00063465,0.0016134 5,-0.00107882,0.00011394,-0.00005990,0.00020182,0.00004646,0.00001275, 0.00016363,0.06212411,-0.09122886,-0.03776140,-0.01318144,0.00860668,0 .01061759,0.03109539,-0.05050029,-0.02118257,-0.00148313,-0.00287034,0 .00192690,-0.00008703,-0.00009546,0.00002029,0.00075599,-0.00032394,0. 00026785,0.00054375,0.00002092,0.00031180,-0.00029166,-0.00005999,-0.0 0020161,-0.00002683,0.00000956,-0.00002738,0.00010671,0.00081971,0.000 41969,0.00060486,-0.00053057,0.00036796,0.00002352,-0.00012233,0.00002 908,-0.04986907,-0.15983132,0.04640386,-0.00616523,-0.00796221,0.01537 363,-0.01616232,-0.00568253,0.00306036,-0.01356598,0.37993807,-0.00181 472,-0.00003102,0.00209141,0.00103308,0.00172452,0.00002138,-0.0022511 4,0.00112610,-0.00070441,0.00256020,0.00022681,-0.00169282,-0.00007889 ,0.00004486,-0.00020103,-0.00041476,0.00025852,0.00054453,0.08348683,- 0.03727014,-0.09341958,0.02406389,0.00010327,-0.01922554,0.02892028,-0 .03378982,-0.00744997,-0.00025508,0.00041058,0.00109339,-0.00027437,-0 .00004457,-0.00029832,0.00092934,-0.00086638,0.00051333,-0.00073005,0. 00002980,0.00073669,0.00048645,-0.00018496,-0.00004688,0.00005147,0.00 001681,-0.00006478,-0.00327330,0.00112831,-0.00021180,0.00153718,-0.00 058786,-0.00027164,-0.00003207,-0.00024994,0.00013691,0.03601081,0.039 14640,-0.06753752,0.01617339,0.02554922,-0.01986824,0.00213039,0.00488 060,0.00425852,-0.17634307,-0.01004508,0.18889448,-0.00194866,-0.00683 235,-0.00087886,-0.00563704,0.00118548,0.00054215,-0.02153315,0.001590 61,-0.00051619,0.00424123,0.00593316,-0.00479281,0.00087584,0.00047866 ,-0.00057185,0.00044574,-0.00016796,0.00049124,-0.02690456,-0.03285877 ,0.02456453,0.00327667,0.00067095,0.00015152,-0.13157517,-0.06667221,0 .09700750,-0.01926476,0.00043454,0.01791862,-0.00029161,-0.00119426,-0 .00046158,0.00057328,0.00018263,0.00060296,-0.00137763,0.00005828,-0.0 0049303,-0.00057360,0.00005316,-0.00013744,0.00005428,-0.00007038,0.00 040767,0.00105753,-0.00029196,-0.00076542,-0.00068360,0.00011119,0.000 06802,-0.00002589,-0.00000219,0.00029212,-0.08348669,0.03698366,0.0370 7074,0.00030886,0.01060148,0.00693314,-0.02328577,0.02750912,0.0108658 8,0.02120909,0.00869882,-0.01191459,0.28454142,-0.00063909,0.00161711, 0.00108262,0.00234791,-0.00006689,-0.00005697,0.00175601,0.00163346,-0 .00007027,-0.00017617,-0.00093585,0.00055527,-0.00004638,0.00001280,-0 .00016434,-0.00011418,-0.00005972,-0.00020146,-0.03111277,-0.05049721, 0.02117708,0.00148316,-0.00286887,-0.00192572,-0.06213784,-0.09124830, 0.03779889,0.01318286,0.00860952,-0.01062676,-0.00075612,-0.00032442,- 0.00026833,0.00008708,-0.00009590,-0.00002023,-0.00010485,0.00081978,- 0.00041933,-0.00060631,-0.00053095,-0.00036851,-0.00002351,-0.00012248 ,-0.00002914,-0.00054392,0.00002081,-0.00031264,0.00029146,-0.00006011 ,0.00020149,0.00002675,0.00000958,0.00002740,0.04985488,-0.15982221,-0 .04638877,0.00616353,-0.00795759,-0.01537276,0.01616163,-0.00568588,-0 .00306140,-0.00869649,-0.07239049,0.00842938,0.01360214,0.37994015,0.0 0257313,-0.00023458,-0.00170534,-0.00227133,-0.00113088,-0.00070961,0. 00102424,-0.00173280,0.00000869,-0.00181739,0.00003940,0.00209156,-0.0 0041577,-0.00026004,0.00054831,-0.00007830,-0.00004463,-0.00020003,0.0 2895148,0.03381531,-0.00741852,-0.00025683,-0.00041387,0.00108837,0.08 353981,0.03727847,-0.09347742,0.02406775,-0.00011125,-0.01922361,0.000 93211,0.00086944,0.00051632,-0.00027423,0.00004488,-0.00029873,-0.0032 7792,-0.00112878,-0.00020966,0.00154036,0.00058919,-0.00027129,-0.0000 3179,0.00025072,0.00013643,-0.00073274,-0.00002919,0.00073857,0.000487 95,0.00018503,-0.00004593,0.00005157,-0.00001706,-0.00006526,0.0359981 0,-0.03911450,-0.06753247,0.01617318,-0.02555157,-0.01987036,0.0021286 3,-0.00488066,0.00425747,-0.01193301,-0.00844477,0.01269952,-0.1763776 7,0.01001683,0.18894034||-0.00000576,-0.00003178,-0.00000742,-0.000072 35,-0.00002109,-0.00004351,-0.00005188,0.00002159,-0.00004080,-0.00001 442,0.00002608,0.00000018,0.00000431,-0.00000036,0.00000464,0.00000396 ,-0.00000012,0.00000471,0.00007355,0.00002201,0.00003575,-0.00000477,- 0.00000455,-0.00001528,0.00006122,-0.00001943,0.00001898,-0.00001250,0 .00000464,-0.00001223,0.00000426,-0.00000532,0.00000232,0.00000624,0.0 0000792,0.00000525,0.00000258,0.00000448,0.00001749,0.00000708,0.00000 300,-0.00000556,-0.00000076,0.00000182,0.00000216,0.00000509,-0.000005 10,0.00001718,0.00000299,0.00000008,-0.00000170,-0.00000061,-0.0000017 5,0.00000133,0.00000351,-0.00000219,-0.00001093,-0.00000528,-0.0000007 8,0.00001491,0.00000136,0.00000079,-0.00000141,-0.00000787,0.00000528, 0.00000523,0.00000007,-0.00000521,0.00000872|||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:41:17 2018.