Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12792. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------------------------- ENDO product pm6 optimisation ex 2 jjr115 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43328 0.15651 0. C 0.09295 0.15651 0. C -0.77755 2.56464 0. C -1.95102 1.58875 0.00078 C 0.59145 0.88841 -1.24306 H 1.71117 0.88144 -1.25645 C 0.07309 2.32043 -1.24345 H 0.92885 3.04254 -1.25811 H -1.15864 3.61889 0.00003 H 0.47403 -0.89774 0. C 0.07438 2.32089 1.24265 H 0.93077 3.04231 1.2555 H -0.53958 2.51165 2.15952 C 0.59157 0.88845 1.24298 H 1.71128 0.8805 1.25689 H 0.24025 0.34961 2.15961 O 0.14387 0.19953 -2.41354 O -0.71265 2.56219 -2.41352 C -0.89915 1.3136 -3.06855 H -2.98364 1.86909 0.00174 H -2.04797 -0.71931 -0.00048 H -0.69662 1.42322 -4.11348 H -1.90789 0.98409 -2.93157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,21) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(2,10) 1.121 estimate D2E/DX2 ! ! R6 R(2,14) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,11) 1.5262 estimate D2E/DX2 ! ! R11 R(4,20) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.1198 estimate D2E/DX2 ! ! R13 R(5,7) 1.5229 estimate D2E/DX2 ! ! R14 R(5,17) 1.43 estimate D2E/DX2 ! ! R15 R(7,8) 1.1198 estimate D2E/DX2 ! ! R16 R(7,18) 1.43 estimate D2E/DX2 ! ! R17 R(11,12) 1.1198 estimate D2E/DX2 ! ! R18 R(11,13) 1.1198 estimate D2E/DX2 ! ! R19 R(11,14) 1.523 estimate D2E/DX2 ! ! R20 R(14,15) 1.1198 estimate D2E/DX2 ! ! R21 R(14,16) 1.1198 estimate D2E/DX2 ! ! R22 R(17,19) 1.6607 estimate D2E/DX2 ! ! R23 R(18,19) 1.4223 estimate D2E/DX2 ! ! R24 R(19,22) 1.07 estimate D2E/DX2 ! ! R25 R(19,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,21) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,21) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,14) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,10) 109.8745 estimate D2E/DX2 ! ! A8 A(5,2,14) 109.0639 estimate D2E/DX2 ! ! A9 A(10,2,14) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,11) 109.0651 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8752 estimate D2E/DX2 ! ! A14 A(7,3,11) 109.0672 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,20) 125.0632 estimate D2E/DX2 ! ! A18 A(3,4,20) 125.0632 estimate D2E/DX2 ! ! A19 A(2,5,6) 109.4716 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.8738 estimate D2E/DX2 ! ! A21 A(2,5,17) 109.4757 estimate D2E/DX2 ! ! A22 A(6,5,7) 110.2543 estimate D2E/DX2 ! ! A23 A(6,5,17) 107.4686 estimate D2E/DX2 ! ! A24 A(7,5,17) 110.2569 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.8742 estimate D2E/DX2 ! ! A26 A(3,7,8) 109.4759 estimate D2E/DX2 ! ! A27 A(3,7,18) 109.4711 estimate D2E/DX2 ! ! A28 A(5,7,8) 110.2576 estimate D2E/DX2 ! ! A29 A(5,7,18) 110.2551 estimate D2E/DX2 ! ! A30 A(8,7,18) 107.4672 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4719 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4747 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8738 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.4666 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.2564 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2576 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8743 estimate D2E/DX2 ! ! A38 A(2,14,15) 109.4741 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.4742 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.2578 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2562 estimate D2E/DX2 ! ! A42 A(15,14,16) 107.4643 estimate D2E/DX2 ! ! A43 A(5,17,19) 101.3175 estimate D2E/DX2 ! ! A44 A(7,18,19) 107.486 estimate D2E/DX2 ! ! A45 A(17,19,18) 108.9598 estimate D2E/DX2 ! ! A46 A(17,19,22) 109.5731 estimate D2E/DX2 ! ! A47 A(17,19,23) 109.5731 estimate D2E/DX2 ! ! A48 A(18,19,22) 109.5731 estimate D2E/DX2 ! ! A49 A(18,19,23) 109.5731 estimate D2E/DX2 ! ! A50 A(22,19,23) 109.5738 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 59.4764 estimate D2E/DX2 ! ! D4 D(21,1,2,5) 120.458 estimate D2E/DX2 ! ! D5 D(21,1,2,10) -0.0314 estimate D2E/DX2 ! ! D6 D(21,1,2,14) -120.5236 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,20) -179.9476 estimate D2E/DX2 ! ! D9 D(21,1,4,3) -179.9476 estimate D2E/DX2 ! ! D10 D(21,1,4,20) 0.0524 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,5,17) -61.7407 estimate D2E/DX2 ! ! D14 D(10,2,5,6) -58.817 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 179.9683 estimate D2E/DX2 ! ! D16 D(10,2,5,17) 58.7478 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 61.6732 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -59.5415 estimate D2E/DX2 ! ! D19 D(14,2,5,17) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,14,15) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 61.6849 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 59.4841 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -61.7367 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -179.2968 estimate D2E/DX2 ! ! D26 D(10,2,14,11) 179.9743 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 58.7535 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -58.8066 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(7,3,4,20) -120.5206 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(9,3,4,20) -0.0295 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(11,3,4,20) 120.4587 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,7,18) 61.6739 estimate D2E/DX2 ! ! D38 D(9,3,7,5) 179.9679 estimate D2E/DX2 ! ! D39 D(9,3,7,8) 58.7461 estimate D2E/DX2 ! ! D40 D(9,3,7,18) -58.8166 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 59.4778 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -61.744 estimate D2E/DX2 ! ! D43 D(11,3,7,18) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,11,12) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 59.4837 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 61.6822 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 179.2441 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -59.5352 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -58.8097 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 58.7523 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 179.973 estimate D2E/DX2 ! ! D53 D(2,5,7,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,5,7,8) 120.8031 estimate D2E/DX2 ! ! D55 D(2,5,7,18) -120.692 estimate D2E/DX2 ! ! D56 D(6,5,7,3) -120.6921 estimate D2E/DX2 ! ! D57 D(6,5,7,8) 0.0593 estimate D2E/DX2 ! ! D58 D(6,5,7,18) 118.5642 estimate D2E/DX2 ! ! D59 D(17,5,7,3) 120.8021 estimate D2E/DX2 ! ! D60 D(17,5,7,8) -118.4465 estimate D2E/DX2 ! ! D61 D(17,5,7,18) 0.0584 estimate D2E/DX2 ! ! D62 D(2,5,17,19) 113.7531 estimate D2E/DX2 ! ! D63 D(6,5,17,19) -127.4337 estimate D2E/DX2 ! ! D64 D(7,5,17,19) -7.2355 estimate D2E/DX2 ! ! D65 D(3,7,18,19) -112.3849 estimate D2E/DX2 ! ! D66 D(5,7,18,19) 8.6 estimate D2E/DX2 ! ! D67 D(8,7,18,19) 128.8003 estimate D2E/DX2 ! ! D68 D(3,11,14,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 120.794 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.7038 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -120.7007 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0487 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 118.5509 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.7943 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -118.4563 estimate D2E/DX2 ! ! D76 D(13,11,14,16) 0.0458 estimate D2E/DX2 ! ! D77 D(5,17,19,18) 12.6944 estimate D2E/DX2 ! ! D78 D(5,17,19,22) 132.5688 estimate D2E/DX2 ! ! D79 D(5,17,19,23) -107.1799 estimate D2E/DX2 ! ! D80 D(7,18,19,17) -13.0222 estimate D2E/DX2 ! ! D81 D(7,18,19,22) -132.8965 estimate D2E/DX2 ! ! D82 D(7,18,19,23) 106.8521 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433278 0.156507 0.000000 2 6 0 0.092955 0.156507 0.000000 3 6 0 -0.777551 2.564638 0.000000 4 6 0 -1.951016 1.588749 0.000781 5 6 0 0.591452 0.888412 -1.243064 6 1 0 1.711172 0.881442 -1.256450 7 6 0 0.073088 2.320425 -1.243446 8 1 0 0.928846 3.042538 -1.258114 9 1 0 -1.158639 3.618893 0.000032 10 1 0 0.474031 -0.897744 0.000002 11 6 0 0.074380 2.320894 1.242648 12 1 0 0.930773 3.042307 1.255504 13 1 0 -0.539582 2.511654 2.159518 14 6 0 0.591571 0.888452 1.242975 15 1 0 1.711281 0.880501 1.256890 16 1 0 0.240248 0.349614 2.159612 17 8 0 0.143869 0.199534 -2.413541 18 8 0 -0.712650 2.562193 -2.413517 19 6 0 -0.899151 1.313604 -3.068555 20 1 0 -2.983638 1.869091 0.001735 21 1 0 -2.047966 -0.719311 -0.000478 22 1 0 -0.696616 1.423221 -4.113477 23 1 0 -1.907892 0.984094 -2.931568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 C 2.486046 1.526235 2.495819 2.915779 0.000000 6 H 3.462913 2.173206 3.256618 3.936056 1.119822 7 C 2.915105 2.495815 1.526232 2.486051 1.522945 8 H 3.935944 3.257413 2.173253 3.462936 2.180440 9 H 3.473261 3.681658 1.121018 2.179300 3.473274 10 H 2.179283 1.121010 3.681650 3.473255 2.179301 11 C 2.915781 2.495815 1.526228 2.486061 2.915156 12 H 3.936098 3.256696 2.173207 3.462928 3.316209 13 H 3.317970 3.257351 2.173236 2.739351 3.935952 14 C 2.486110 1.526220 2.495813 2.915169 2.486039 15 H 3.462974 2.173228 3.257357 3.935968 2.739316 16 H 2.738960 2.173226 3.256712 3.316270 3.462925 17 O 2.883474 2.414461 3.502558 3.485314 1.430000 18 O 3.483058 3.501626 2.414390 2.882703 2.423258 19 C 3.322678 3.426248 3.316007 3.256216 2.394807 20 H 2.310100 3.521132 2.313138 1.070000 3.910565 21 H 1.070000 2.313137 3.521119 2.310096 3.330964 22 H 4.366684 4.375920 4.269670 4.304421 3.191302 23 H 3.082896 3.644500 3.517085 2.994352 3.017767 6 7 8 9 10 6 H 0.000000 7 C 2.180404 0.000000 8 H 2.298341 1.119814 0.000000 9 H 4.160313 2.179314 2.504538 0.000000 10 H 2.504934 3.473259 4.161194 4.802668 0.000000 11 C 3.316112 2.486094 2.739469 2.179273 3.473258 12 H 3.404155 2.738884 2.513619 2.504856 4.160397 13 H 4.403671 3.462961 3.757436 2.504514 4.161119 14 C 2.738737 2.915761 3.318025 3.473248 2.179287 15 H 2.513340 3.317942 3.407617 4.161120 2.504538 16 H 3.757118 3.936095 4.405322 4.160391 2.504890 17 O 2.064049 2.423286 3.167629 4.383364 2.671743 18 O 3.168381 1.430000 2.064024 2.672216 4.382287 19 C 3.206910 2.299991 3.099755 3.846806 4.023894 20 H 4.959810 3.331329 4.274544 2.528326 4.428414 21 H 4.274459 3.909455 4.959292 4.428422 2.528301 22 H 3.775390 3.103949 3.662978 4.685659 4.866005 23 H 3.989258 2.925717 3.883906 4.012210 4.220068 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.522950 2.180437 2.180446 0.000000 15 H 2.180454 2.298391 2.922633 1.119825 0.000000 16 H 2.180431 2.923154 2.298380 1.119820 1.805737 17 O 4.227614 4.707703 5.169707 3.747686 4.048772 18 O 3.747690 4.048834 4.576587 4.227568 4.709077 19 C 4.533085 5.003451 5.375626 4.581735 5.070641 20 H 3.330985 4.274457 3.322999 3.909533 4.959333 21 H 3.910571 4.959854 4.168926 3.331401 4.274612 22 H 5.485283 5.839160 6.368659 5.535068 5.910444 23 H 4.810459 5.461303 5.488613 4.866546 5.536454 16 17 18 19 20 16 H 0.000000 17 O 4.576630 0.000000 18 O 5.168851 2.513122 0.000000 19 C 5.437024 1.660749 1.422263 0.000000 20 H 4.166375 4.289788 3.386919 3.752377 0.000000 21 H 3.323328 3.386929 4.286502 3.855596 2.752329 22 H 6.432884 2.256903 2.046309 1.070000 4.729085 23 H 5.562121 2.256903 2.046309 1.070000 3.247263 21 22 23 21 H 0.000000 22 H 4.830462 0.000000 23 H 3.393008 1.748409 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591674 0.730304 1.504975 2 6 0 -0.767006 1.269942 0.088135 3 6 0 -0.685227 -1.288959 0.041112 4 6 0 -0.543811 -0.791636 1.477096 5 6 0 0.404987 0.803993 -0.771351 6 1 0 0.289704 1.206866 -1.809813 7 6 0 0.454078 -0.717915 -0.798696 8 1 0 0.364876 -1.089874 -1.851157 9 1 0 -0.649458 -2.409217 0.020519 10 1 0 -0.802807 2.390191 0.108741 11 6 0 -2.015637 -0.801849 -0.526432 12 1 0 -2.132248 -1.173858 -1.576204 13 1 0 -2.857322 -1.228214 0.076699 14 6 0 -2.064536 0.720047 -0.497852 15 1 0 -2.206929 1.122912 -1.532952 16 1 0 -2.930640 1.068578 0.120522 17 8 0 1.624312 1.329225 -0.240053 18 8 0 1.704804 -1.182224 -0.283911 19 6 0 2.386360 -0.058871 0.260505 20 1 0 -0.428254 -1.418841 2.336259 21 1 0 -0.513957 1.331694 2.386559 22 1 0 3.400238 -0.054443 -0.081448 23 1 0 2.368662 -0.112137 1.329032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9639626 1.1772708 1.0478242 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.118101859935 1.380074211812 2.843991314614 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 -1.449431308745 2.399842922363 0.166551261835 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 -1.294891465332 -2.435780006301 0.077689625897 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.027654448487 -1.495976161978 2.791307205833 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 C5 Shell 5 SP 6 bf 17 - 20 0.765314283237 1.519326573632 -1.457642042551 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 H6 Shell 6 S 6 bf 21 - 21 0.547461965223 2.280646103438 -3.420051422105 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 22 - 25 0.858084005630 -1.356663322881 -1.509316195479 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 26 - 26 0.689515216377 -2.059562683467 -3.498179078138 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 H9 Shell 9 S 6 bf 27 - 27 -1.227297876127 -4.552760995189 0.038775011582 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 H10 Shell 10 S 6 bf 28 - 28 -1.517086173542 4.516806657626 0.205491315011 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 C11 Shell 11 SP 6 bf 29 - 32 -3.809001213582 -1.515275181443 -0.994812199995 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 H12 Shell 12 S 6 bf 33 - 33 -4.029364816258 -2.218270109511 -2.978594571393 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 H13 Shell 13 S 6 bf 34 - 34 -5.399556760973 -2.320988425831 0.144940572235 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 C14 Shell 14 SP 6 bf 35 - 38 -3.901406910915 1.360692304843 -0.940803836268 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 H15 Shell 15 S 6 bf 39 - 39 -4.170491394153 2.121995923069 -2.896859011295 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 H16 Shell 16 S 6 bf 40 - 40 -5.538107514022 2.019320404177 0.227753835146 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 O17 Shell 17 SP 6 bf 41 - 44 3.069504378347 2.511872044200 -0.453634075776 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 O18 Shell 18 SP 6 bf 45 - 48 3.221612673510 -2.234080086326 -0.536514780128 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 C19 Shell 19 SP 6 bf 49 - 52 4.509567462213 -0.111249225375 0.492283053574 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 53 - 53 -0.809283079961 -2.681220645604 4.414890172939 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 54 - 54 -0.971238118979 2.516536346719 4.509943597332 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 H22 Shell 22 S 6 bf 55 - 55 6.425519076895 -0.102882534737 -0.153914683480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.476121796150 -0.211908391722 2.511505984637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.2911593784 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) = -0.507907099071E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9986 ********************************************************************** 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 -- -1.15641 -1.10194 -1.03648 -0.96618 -0.94283 Alpha occ. eigenvalues -- -0.91681 -0.87462 -0.78816 -0.76246 -0.75392 Alpha occ. eigenvalues -- -0.66133 -0.63256 -0.62209 -0.61522 -0.58409 Alpha occ. eigenvalues -- -0.55508 -0.54830 -0.51464 -0.50953 -0.50163 Alpha occ. eigenvalues -- -0.48759 -0.48078 -0.47870 -0.45929 -0.44259 Alpha occ. eigenvalues -- -0.41959 -0.40507 -0.37583 -0.36497 -0.33010 Alpha virt. eigenvalues -- 0.02087 0.04134 0.07083 0.10372 0.12719 Alpha virt. eigenvalues -- 0.12967 0.13898 0.14090 0.14843 0.15166 Alpha virt. eigenvalues -- 0.15958 0.16101 0.17075 0.18468 0.18808 Alpha virt. eigenvalues -- 0.19064 0.19279 0.19684 0.20098 0.20981 Alpha virt. eigenvalues -- 0.21215 0.21951 0.22228 0.22493 0.23184 Alpha virt. eigenvalues -- 0.23762 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15641 -1.10194 -1.03648 -0.96618 -0.94283 1 1 C 1S 0.13887 -0.15625 0.00725 -0.16778 -0.08080 2 1PX 0.00318 0.02264 0.01929 0.03207 -0.00838 3 1PY -0.02697 0.02012 0.03726 -0.06465 -0.07393 4 1PZ -0.07836 0.07878 -0.01666 0.06432 0.05799 5 2 C 1S 0.23987 -0.27771 0.08908 -0.33915 -0.28187 6 1PX 0.03328 0.03746 0.09885 0.10210 -0.07383 7 1PY -0.07723 0.06948 0.02646 -0.01464 -0.02233 8 1PZ -0.02735 0.02267 -0.02409 -0.01021 0.03978 9 3 C 1S 0.26060 -0.23724 -0.19674 0.32029 0.24498 10 1PX 0.04136 0.06851 0.00894 0.09510 -0.14657 11 1PY 0.07969 -0.06963 -0.00187 -0.02724 -0.02661 12 1PZ -0.02766 0.01484 0.01290 -0.05537 0.02820 13 4 C 1S 0.14518 -0.14185 -0.08648 0.07453 0.13056 14 1PX 0.00385 0.02831 0.01122 0.01535 -0.03164 15 1PY 0.02605 -0.03027 0.02269 -0.08505 -0.05868 16 1PZ -0.08232 0.06825 0.04370 -0.06673 -0.04526 17 5 C 1S 0.34068 -0.11208 0.31520 0.05626 -0.28046 18 1PX 0.01861 0.13798 0.17836 0.10189 0.14174 19 1PY -0.08005 -0.01285 0.11588 -0.11573 0.02038 20 1PZ 0.06108 -0.01415 0.07671 -0.04695 0.02748 21 6 H 1S 0.11324 -0.05350 0.11464 0.01669 -0.13778 22 7 C 1S 0.39439 -0.00719 -0.09302 0.37373 -0.19010 23 1PX 0.05700 0.22590 -0.01295 -0.06550 -0.07676 24 1PY 0.04944 -0.03986 0.14127 -0.06677 -0.06728 25 1PZ 0.08592 0.02884 -0.04628 0.00161 0.04076 26 8 H 1S 0.12990 -0.01962 -0.04210 0.17445 -0.08256 27 9 H 1S 0.08311 -0.07173 -0.08686 0.15627 0.11955 28 10 H 1S 0.07313 -0.09187 0.05190 -0.15887 -0.13275 29 11 C 1S 0.18018 -0.28778 -0.16894 -0.02090 0.37545 30 1PX 0.06587 -0.06062 -0.03089 0.09112 0.00649 31 1PY 0.03196 -0.05324 0.00414 -0.13861 -0.04480 32 1PZ 0.01853 -0.02536 -0.01483 0.00676 0.02955 33 12 H 1S 0.06841 -0.10800 -0.06897 0.00807 0.15978 34 13 H 1S 0.05913 -0.10522 -0.06952 -0.01588 0.18225 35 14 C 1S 0.17688 -0.29310 -0.08097 -0.35807 0.05729 36 1PX 0.06518 -0.06888 0.01469 -0.03478 -0.08910 37 1PY -0.03064 0.04591 0.05074 -0.05958 -0.14504 38 1PZ 0.01698 -0.02437 -0.00295 -0.03560 -0.01470 39 15 H 1S 0.06654 -0.11102 -0.02525 -0.15187 0.01021 40 16 H 1S 0.05801 -0.10712 -0.03436 -0.16602 0.03441 41 17 O 1S 0.21106 0.10081 0.69793 0.09985 0.34211 42 1PX -0.08752 0.03029 -0.15601 -0.03469 0.12299 43 1PY -0.11206 -0.06345 -0.12469 -0.00226 -0.07318 44 1PZ -0.02392 0.00274 -0.05893 -0.03819 0.05583 45 18 O 1S 0.43899 0.55018 -0.33468 -0.14197 -0.09113 46 1PX -0.09675 0.01269 0.04616 -0.23681 0.14528 47 1PY 0.17000 0.16499 -0.01189 -0.07780 0.04620 48 1PZ -0.00370 0.02416 0.00053 -0.11866 0.09837 49 19 C 1S 0.21339 0.26517 0.04308 -0.26792 0.32403 50 1PX -0.11506 -0.07862 -0.02085 -0.03383 0.03747 51 1PY -0.06235 -0.11132 0.15577 0.10123 0.05185 52 1PZ -0.06362 -0.06683 -0.00778 -0.00777 0.02098 53 20 H 1S 0.03637 -0.03509 -0.03131 0.03446 0.06100 54 21 H 1S 0.03376 -0.04120 0.00771 -0.07213 -0.03577 55 22 H 1S 0.06167 0.09662 0.01536 -0.13486 0.16490 56 23 H 1S 0.07669 0.09215 0.01584 -0.12604 0.15884 6 7 8 9 10 O O O O O Eigenvalues -- -0.91681 -0.87462 -0.78816 -0.76246 -0.75392 1 1 C 1S 0.45476 -0.16301 0.10417 -0.27070 -0.32382 2 1PX 0.01911 0.02266 -0.02960 -0.02091 -0.00125 3 1PY -0.10190 0.01561 0.01981 0.13190 -0.23716 4 1PZ -0.00949 -0.01468 0.02313 -0.17697 0.02063 5 2 C 1S 0.10529 -0.01919 -0.01977 0.30219 -0.14249 6 1PX 0.07934 0.07442 -0.22017 -0.03824 -0.09518 7 1PY -0.02927 -0.02715 -0.01790 0.12904 -0.03846 8 1PZ 0.18405 -0.09838 0.09019 -0.06550 -0.24434 9 3 C 1S 0.14246 0.02627 -0.08208 0.33321 0.04196 10 1PX 0.06894 0.04324 0.20296 0.07115 0.09566 11 1PY 0.02396 0.03055 0.03468 -0.13223 0.00226 12 1PZ 0.18829 -0.08598 -0.06231 -0.02397 0.25578 13 4 C 1S 0.47118 -0.13368 -0.03866 -0.18804 0.39326 14 1PX 0.01165 0.01959 0.03142 0.00260 0.01949 15 1PY 0.09291 -0.03124 0.06482 -0.17503 -0.18834 16 1PZ -0.01373 -0.02405 0.02663 -0.18555 0.02878 17 5 C 1S -0.08233 0.21853 -0.30496 -0.14441 0.11543 18 1PX -0.02818 -0.11217 0.03545 -0.11691 0.01438 19 1PY 0.00742 -0.15158 -0.19460 0.15844 0.02133 20 1PZ 0.09322 -0.08198 0.02172 0.12840 -0.10037 21 6 H 1S -0.08021 0.11322 -0.18281 -0.09195 0.11054 22 7 C 1S -0.08902 0.17854 0.30846 -0.08264 -0.07421 23 1PX -0.04619 -0.15055 0.04386 -0.12309 0.01464 24 1PY -0.00921 0.17238 -0.13169 -0.20622 0.07594 25 1PZ 0.09669 -0.07216 -0.03571 0.13824 0.05886 26 8 H 1S -0.08423 0.09217 0.17423 -0.06715 -0.08247 27 9 H 1S 0.05072 -0.00607 -0.05292 0.22490 0.01803 28 10 H 1S 0.03264 -0.02806 -0.01272 0.20741 -0.08768 29 11 C 1S -0.26664 -0.07374 -0.22086 -0.18943 -0.23459 30 1PX 0.06714 0.05698 -0.01004 0.16625 -0.00108 31 1PY -0.07405 -0.02901 0.15985 -0.07999 0.15546 32 1PZ 0.08255 -0.02788 -0.02631 0.05610 0.05563 33 12 H 1S -0.15259 -0.01651 -0.11158 -0.11315 -0.16681 34 13 H 1S -0.10624 -0.05972 -0.13600 -0.12347 -0.11918 35 14 C 1S -0.29056 -0.12013 0.27597 -0.02912 0.26854 36 1PX 0.05611 0.04854 -0.05713 0.13574 -0.05592 37 1PY 0.06073 0.00690 0.11409 0.17465 0.11285 38 1PZ 0.08106 -0.03413 0.02179 0.04960 -0.06893 39 15 H 1S -0.16331 -0.03787 0.13701 -0.01644 0.18752 40 16 H 1S -0.11791 -0.08425 0.17511 -0.02872 0.14198 41 17 O 1S -0.05488 -0.34292 0.15244 0.13230 -0.02685 42 1PX 0.02721 0.06248 0.26219 0.03972 -0.04694 43 1PY -0.00932 -0.11205 -0.07457 0.08660 -0.00084 44 1PZ 0.05260 0.03260 0.13098 0.07989 -0.07248 45 18 O 1S -0.07869 -0.35152 -0.17561 0.07308 -0.00570 46 1PX 0.04757 0.14181 -0.25972 0.00078 0.03466 47 1PY 0.01409 0.14907 0.01267 -0.09725 0.01484 48 1PZ 0.07352 0.09322 -0.13509 0.08157 0.05142 49 19 C 1S 0.12213 0.45790 0.11047 0.03820 -0.02612 50 1PX 0.02163 0.12072 0.02487 0.03436 -0.01547 51 1PY -0.00200 -0.00072 0.21500 -0.00004 -0.04178 52 1PZ 0.04680 0.08208 0.03438 0.05534 -0.00776 53 20 H 1S 0.19780 -0.06458 -0.02634 -0.11996 0.27293 54 21 H 1S 0.18985 -0.08043 0.06729 -0.17612 -0.22730 55 22 H 1S 0.05924 0.26028 0.06534 0.02820 -0.02095 56 23 H 1S 0.08621 0.25308 0.07114 0.04693 -0.01542 11 12 13 14 15 O O O O O Eigenvalues -- -0.66133 -0.63256 -0.62209 -0.61522 -0.58409 1 1 C 1S -0.09281 0.17288 0.10840 0.03265 -0.02720 2 1PX 0.00579 -0.02378 0.09172 -0.07096 0.03454 3 1PY -0.08244 0.00457 0.12732 0.18364 0.06109 4 1PZ -0.21196 0.10722 0.19614 0.00643 0.11056 5 2 C 1S -0.01615 -0.19618 -0.14354 -0.01533 0.08418 6 1PX 0.04340 -0.09931 0.11828 -0.13480 -0.03096 7 1PY -0.23165 -0.16806 0.09355 0.14069 0.13118 8 1PZ 0.05106 0.04067 0.00796 0.17826 -0.08578 9 3 C 1S -0.02477 0.17514 0.06862 0.14017 -0.00904 10 1PX 0.02354 0.03330 0.18791 -0.10107 -0.00305 11 1PY 0.24107 0.07962 -0.14257 -0.20475 -0.06815 12 1PZ 0.06405 -0.14164 -0.07512 0.12974 -0.11691 13 4 C 1S -0.09343 -0.14594 -0.09572 -0.09252 0.05956 14 1PX 0.00051 -0.02712 0.09632 -0.06913 0.05339 15 1PY 0.09196 0.17737 -0.00807 -0.11531 -0.11217 16 1PZ -0.20981 -0.13297 0.02679 -0.11391 0.20946 17 5 C 1S -0.02744 -0.00869 0.06712 0.02246 -0.10256 18 1PX 0.00066 0.05903 0.11370 0.25530 -0.07801 19 1PY -0.19704 -0.03725 0.10925 -0.07871 -0.15121 20 1PZ 0.26393 -0.12852 0.09304 -0.06951 0.08543 21 6 H 1S -0.22298 0.05929 -0.00150 0.01276 -0.13245 22 7 C 1S -0.03502 -0.00181 -0.00698 -0.01872 0.01365 23 1PX 0.00018 -0.30602 -0.04684 0.14636 -0.09101 24 1PY 0.19657 0.04048 -0.08004 0.12171 0.12362 25 1PZ 0.29638 -0.05503 0.23226 -0.01441 -0.01043 26 8 H 1S -0.24580 0.03828 -0.12064 -0.04001 -0.00692 27 9 H 1S -0.16907 0.02898 0.13022 0.19551 0.04221 28 10 H 1S -0.15819 -0.19527 -0.00550 0.09068 0.12777 29 11 C 1S 0.01950 -0.15626 -0.03421 -0.05401 0.01080 30 1PX 0.02191 0.25114 -0.08792 -0.07050 0.09761 31 1PY 0.12645 0.12491 0.00881 -0.11575 -0.10565 32 1PZ 0.08885 0.01161 -0.14162 0.23327 -0.27626 33 12 H 1S -0.08145 -0.12606 0.07504 -0.13979 0.20032 34 13 H 1S -0.00570 -0.22396 -0.02321 0.12300 -0.11665 35 14 C 1S 0.00282 0.11846 0.09379 0.04536 -0.02879 36 1PX 0.03884 -0.00995 -0.22402 -0.18397 0.13355 37 1PY -0.13576 0.01821 0.04745 0.14549 0.10854 38 1PZ 0.08428 -0.02574 -0.17087 0.20622 -0.22643 39 15 H 1S -0.09124 0.07633 0.18058 -0.05261 0.14236 40 16 H 1S -0.01901 0.05341 0.10783 0.22203 -0.14487 41 17 O 1S -0.05104 0.11036 -0.11780 -0.16797 0.04546 42 1PX -0.03287 -0.02100 -0.30044 -0.09071 0.16376 43 1PY -0.14473 0.12281 -0.00355 -0.22016 -0.12053 44 1PZ 0.12712 -0.14135 0.00050 -0.16530 0.12292 45 18 O 1S -0.07460 0.09100 -0.07007 -0.16559 -0.08610 46 1PX -0.09448 0.38976 -0.19284 0.03306 0.18007 47 1PY 0.16913 -0.03076 -0.01225 0.30075 0.32878 48 1PZ 0.16188 0.16059 0.28486 -0.08336 0.11121 49 19 C 1S -0.07120 -0.07952 0.02676 0.00242 -0.05803 50 1PX -0.25252 0.02267 -0.14643 -0.09597 -0.30952 51 1PY 0.00947 -0.22076 -0.08402 -0.02812 -0.05538 52 1PZ 0.02031 -0.13656 0.33204 -0.23083 -0.23282 53 20 H 1S -0.18810 -0.21458 -0.02624 -0.07064 0.19392 54 21 H 1S -0.18680 0.14797 0.21410 0.08469 0.07077 55 22 H 1S -0.19600 -0.00265 -0.15271 -0.01224 -0.18699 56 23 H 1S -0.02584 -0.12971 0.24010 -0.15631 -0.18770 16 17 18 19 20 O O O O O Eigenvalues -- -0.55508 -0.54830 -0.51464 -0.50953 -0.50163 1 1 C 1S -0.09527 -0.03851 0.00689 -0.00184 -0.08251 2 1PX -0.05302 0.06139 -0.09111 -0.01838 -0.02256 3 1PY -0.02313 -0.03780 -0.15596 -0.11343 0.29707 4 1PZ -0.12469 -0.18613 -0.07026 -0.05351 0.24740 5 2 C 1S 0.05977 0.02609 0.01562 0.00949 0.00891 6 1PX -0.09866 0.19031 -0.24434 -0.09392 -0.08334 7 1PY 0.08809 0.01525 -0.01859 0.25279 0.06474 8 1PZ 0.11945 0.13036 0.02725 0.05923 -0.07586 9 3 C 1S -0.10364 -0.02354 0.00574 -0.00906 0.00944 10 1PX 0.01334 0.19375 -0.23863 0.19772 0.02987 11 1PY 0.07115 0.02572 0.02207 0.23775 0.17085 12 1PZ -0.08215 -0.02611 -0.07246 0.06829 -0.11120 13 4 C 1S 0.07051 0.05748 0.03248 0.06432 -0.04292 14 1PX 0.00159 0.07537 -0.08620 0.03192 0.02171 15 1PY -0.06980 -0.01464 0.13462 0.13278 -0.30562 16 1PZ 0.15339 0.00692 0.02861 -0.19275 0.20255 17 5 C 1S -0.09958 -0.06201 -0.09870 -0.09808 -0.01719 18 1PX 0.07670 0.14391 0.30402 0.03164 0.05172 19 1PY -0.05032 0.05440 0.15329 0.11475 0.02663 20 1PZ 0.02709 0.36989 -0.01152 -0.28596 0.03275 21 6 H 1S -0.08875 -0.27328 -0.02311 0.17582 -0.04090 22 7 C 1S 0.17520 0.08841 -0.06977 0.06943 0.04764 23 1PX -0.16935 -0.07129 0.19333 -0.00162 -0.02676 24 1PY -0.01723 -0.10354 -0.14068 -0.07968 -0.02216 25 1PZ -0.27228 -0.00340 -0.11481 0.21112 0.20260 26 8 H 1S 0.28638 0.07509 0.07312 -0.08565 -0.12208 27 9 H 1S -0.09807 -0.02430 -0.01954 -0.18209 -0.12232 28 10 H 1S 0.09465 0.02024 -0.00211 0.19836 0.05563 29 11 C 1S 0.01575 -0.01118 0.02553 0.04769 0.08346 30 1PX -0.08869 -0.09388 0.35301 -0.12439 0.14818 31 1PY -0.02870 0.07424 0.01171 -0.04490 0.30737 32 1PZ 0.11089 -0.18708 -0.12416 -0.12555 0.12690 33 12 H 1S -0.04601 0.11075 0.06937 0.13313 -0.14409 34 13 H 1S 0.10596 -0.04622 -0.23529 0.05491 -0.07581 35 14 C 1S -0.03004 0.01773 0.03532 -0.08229 0.03361 36 1PX -0.07602 -0.17008 0.28883 -0.02021 0.16746 37 1PY 0.01106 -0.05777 0.01953 0.02443 -0.30500 38 1PZ 0.28266 -0.09544 -0.05257 -0.04076 0.17345 39 15 H 1S -0.19069 0.06682 0.03052 0.00070 -0.20846 40 16 H 1S 0.13752 0.04997 -0.16527 -0.04182 -0.07831 41 17 O 1S 0.08231 -0.08905 -0.13130 0.08273 -0.00431 42 1PX -0.14665 -0.35016 -0.29743 0.14805 -0.07565 43 1PY 0.18817 0.01522 -0.12816 0.28913 0.06977 44 1PZ 0.01716 -0.08881 -0.20862 -0.26357 -0.12266 45 18 O 1S -0.02354 -0.05751 -0.08806 -0.14504 -0.04161 46 1PX 0.19398 0.15370 -0.14202 -0.16930 -0.12399 47 1PY 0.03749 0.02755 0.12471 0.29093 0.06003 48 1PZ 0.24848 -0.15580 -0.11346 0.16188 0.03886 49 19 C 1S -0.03562 0.00961 0.05293 0.01165 0.00624 50 1PX -0.18366 0.27922 -0.06567 0.04446 0.13067 51 1PY -0.25736 -0.13356 -0.03410 -0.15254 -0.04705 52 1PZ 0.24474 -0.25258 0.14324 -0.09002 -0.07144 53 20 H 1S 0.15672 0.04811 -0.02805 -0.13149 0.23167 54 21 H 1S -0.13786 -0.14317 -0.10861 -0.08266 0.22679 55 22 H 1S -0.21273 0.26078 -0.05908 0.06140 0.12059 56 23 H 1S 0.16561 -0.18150 0.14146 -0.06360 -0.05684 21 22 23 24 25 O O O O O Eigenvalues -- -0.48759 -0.48078 -0.47870 -0.45929 -0.44259 1 1 C 1S 0.00508 -0.06566 -0.03476 0.00878 0.01016 2 1PX 0.07764 0.02576 0.00949 -0.06932 -0.02103 3 1PY -0.01116 -0.20847 0.22630 0.17823 -0.03877 4 1PZ 0.17080 0.27836 -0.03831 -0.01441 0.10536 5 2 C 1S -0.03746 -0.04939 -0.03378 0.00401 0.05607 6 1PX 0.20550 -0.04697 0.05368 -0.16400 -0.22276 7 1PY 0.05098 0.25682 0.31007 -0.17417 -0.04538 8 1PZ -0.19089 -0.25652 0.20337 0.05345 -0.14858 9 3 C 1S 0.03494 0.02868 0.04762 -0.03088 -0.05128 10 1PX -0.14248 -0.14110 -0.06322 -0.11784 0.24190 11 1PY 0.03313 0.30042 0.28483 -0.01258 -0.08113 12 1PZ 0.14695 -0.19992 0.27898 0.14058 0.10681 13 4 C 1S -0.00636 0.02786 0.06591 -0.02488 -0.00942 14 1PX -0.05601 -0.03949 -0.03782 -0.05283 0.02704 15 1PY 0.03949 0.20919 -0.21340 -0.17797 0.04431 16 1PZ -0.15237 0.07306 -0.28896 -0.04077 -0.08043 17 5 C 1S -0.06614 0.00582 -0.02918 0.00713 -0.05946 18 1PX -0.17360 0.04715 0.14690 0.04891 0.13571 19 1PY 0.15546 -0.05004 -0.12832 -0.31169 -0.02113 20 1PZ 0.14071 0.15724 -0.07002 0.08006 0.05629 21 6 H 1S -0.07102 -0.13064 -0.00434 -0.15702 -0.09454 22 7 C 1S 0.03926 0.05581 0.00703 0.08261 0.05024 23 1PX 0.14956 -0.10635 -0.04118 0.14037 -0.11524 24 1PY -0.09694 0.04307 0.12245 0.32482 -0.09502 25 1PZ -0.18542 0.12759 -0.13905 0.05647 -0.05531 26 8 H 1S 0.16713 -0.07844 0.07774 -0.09774 0.10683 27 9 H 1S -0.01635 -0.22087 -0.20134 -0.00975 0.04647 28 10 H 1S 0.01505 0.16993 0.22551 -0.12904 -0.00735 29 11 C 1S -0.00229 0.02323 0.02633 -0.01719 -0.00321 30 1PX 0.00783 0.12683 0.09619 -0.01394 -0.38722 31 1PY 0.10358 -0.29849 0.12898 -0.25479 0.02596 32 1PZ 0.28851 0.20661 -0.03658 -0.03992 0.17964 33 12 H 1S -0.23186 -0.07424 0.00297 0.08814 -0.10809 34 13 H 1S 0.08017 0.11242 -0.09555 0.05921 0.30116 35 14 C 1S 0.02101 -0.03483 -0.03691 0.00250 0.01151 36 1PX -0.00429 -0.08157 -0.10274 0.15673 0.39467 37 1PY -0.09241 0.31369 -0.10264 0.25672 -0.01678 38 1PZ -0.22456 0.03895 -0.25286 -0.10772 -0.16316 39 15 H 1S 0.14194 0.04515 0.14462 0.13466 0.07781 40 16 H 1S -0.10115 0.12300 -0.09022 -0.07644 -0.31512 41 17 O 1S 0.06448 -0.04513 -0.04417 0.11420 -0.04544 42 1PX -0.10152 -0.11325 0.02213 -0.07944 -0.06448 43 1PY 0.29616 -0.11643 -0.17663 0.39773 -0.23887 44 1PZ 0.20546 0.05008 0.02251 -0.07189 -0.18027 45 18 O 1S -0.13293 0.06498 0.11312 -0.00216 0.00873 46 1PX 0.00861 -0.00303 0.13529 -0.06462 0.07138 47 1PY 0.36588 -0.14513 -0.25747 -0.02084 -0.15611 48 1PZ -0.18258 -0.01919 -0.04320 -0.01862 0.18064 49 19 C 1S 0.02396 -0.00922 -0.02175 -0.07424 0.00402 50 1PX -0.06993 0.09327 -0.03943 0.25171 -0.01868 51 1PY -0.14262 0.06014 0.09456 -0.16783 -0.01247 52 1PZ 0.01567 -0.03107 0.11436 0.16100 -0.04783 53 20 H 1S -0.12121 -0.03697 -0.04418 0.03745 -0.07925 54 21 H 1S 0.11219 0.04689 0.05502 0.07314 0.05911 55 22 H 1S -0.04894 0.07796 -0.07508 0.10448 0.00304 56 23 H 1S 0.03297 -0.03542 0.08096 0.08202 -0.03952 26 27 28 29 30 O O O O O Eigenvalues -- -0.41959 -0.40507 -0.37583 -0.36497 -0.33010 1 1 C 1S -0.05210 -0.00482 -0.00716 0.02304 0.00142 2 1PX 0.00294 0.01220 -0.05798 -0.19592 0.63863 3 1PY -0.02303 -0.27624 -0.02475 -0.00827 0.02117 4 1PZ 0.29024 0.06733 0.07643 -0.06341 -0.07556 5 2 C 1S -0.01214 0.00273 0.01421 -0.07964 -0.01307 6 1PX -0.16660 -0.02689 0.11209 -0.20442 -0.10005 7 1PY 0.00864 0.32424 -0.00149 0.06392 0.00512 8 1PZ -0.28091 -0.03175 -0.09983 0.16976 0.02835 9 3 C 1S 0.01234 0.00250 -0.07149 -0.00656 -0.00891 10 1PX 0.16215 -0.02397 -0.21744 0.04684 -0.08811 11 1PY 0.01559 -0.31736 -0.07392 -0.01067 -0.00882 12 1PZ 0.27479 -0.03823 0.19006 -0.03338 0.01686 13 4 C 1S 0.04850 -0.00224 0.02752 0.00256 0.00094 14 1PX 0.00781 -0.00860 -0.14925 -0.13608 0.65210 15 1PY -0.01416 0.27457 -0.00552 0.01440 0.02333 16 1PZ -0.28572 0.07290 -0.09281 0.04419 -0.07190 17 5 C 1S 0.01728 0.02020 0.01817 0.01382 -0.04446 18 1PX -0.03017 0.06682 -0.06655 0.08789 0.09311 19 1PY 0.01700 -0.29631 -0.00370 0.00862 -0.03684 20 1PZ 0.06324 0.01894 0.12563 -0.19656 -0.10104 21 6 H 1S -0.03879 -0.11331 -0.09498 0.21073 0.05411 22 7 C 1S -0.01830 0.03551 0.00163 0.01784 -0.04407 23 1PX 0.02927 0.07968 0.11686 -0.03244 0.08942 24 1PY 0.01679 0.30924 -0.00268 0.00334 0.04743 25 1PZ -0.06001 0.03171 -0.22243 0.06060 -0.08782 26 8 H 1S 0.03796 -0.11131 0.22020 -0.03639 0.04209 27 9 H 1S -0.00579 0.27922 0.01837 0.00706 0.00075 28 10 H 1S 0.00017 0.28350 0.00068 0.02253 0.00116 29 11 C 1S -0.00868 0.01684 -0.00265 -0.00130 0.05509 30 1PX -0.08821 -0.00381 0.10605 -0.04140 0.10106 31 1PY 0.01399 0.27240 0.01639 0.02271 -0.03706 32 1PZ -0.34557 -0.00629 -0.07632 0.01400 0.06916 33 12 H 1S 0.27725 -0.06883 0.05738 -0.01544 -0.02889 34 13 H 1S -0.10921 -0.08015 -0.11512 0.02831 0.00285 35 14 C 1S 0.01032 0.01383 0.00131 -0.00352 0.05458 36 1PX 0.09362 -0.00669 -0.07236 0.08195 0.10205 37 1PY 0.01635 -0.27291 -0.02118 -0.01416 0.04097 38 1PZ 0.35445 -0.00778 0.04999 -0.05368 0.06788 39 15 H 1S -0.27980 -0.07546 -0.04198 0.03868 -0.02639 40 16 H 1S 0.11269 -0.06470 0.07092 -0.09027 -0.00151 41 17 O 1S -0.00041 0.04452 0.00126 -0.00742 -0.00237 42 1PX -0.13335 0.03853 0.04254 -0.34593 -0.06462 43 1PY -0.00070 0.14137 -0.05390 0.04320 0.02039 44 1PZ 0.18134 -0.01560 -0.03393 0.72560 0.13372 45 18 O 1S -0.00046 0.02911 -0.01586 0.00139 -0.00364 46 1PX 0.13584 0.03635 -0.32929 -0.05534 -0.05164 47 1PY 0.01334 -0.07678 -0.09489 0.00243 -0.02231 48 1PZ -0.19393 -0.02213 0.65337 0.13194 0.10440 49 19 C 1S 0.00043 -0.05977 -0.00301 -0.00121 -0.02324 50 1PX -0.02528 0.10424 0.09486 0.07312 0.04634 51 1PY -0.00568 -0.04463 -0.00918 0.01847 -0.00459 52 1PZ 0.03478 0.09272 -0.15643 -0.12001 -0.04862 53 20 H 1S -0.15971 -0.09491 -0.06340 0.01371 0.00036 54 21 H 1S 0.16335 -0.09315 0.03712 -0.05197 -0.00152 55 22 H 1S -0.03556 0.01973 0.15987 0.12658 0.05887 56 23 H 1S 0.03674 0.04497 -0.19070 -0.15284 -0.05741 31 32 33 34 35 V V V V V Eigenvalues -- 0.02087 0.04134 0.07083 0.10372 0.12719 1 1 C 1S -0.00017 -0.00800 0.00710 -0.02106 0.03966 2 1PX 0.68481 0.01530 0.01117 -0.03130 0.04269 3 1PY 0.02031 -0.00450 0.00685 -0.00806 0.07784 4 1PZ -0.07519 0.00949 -0.01291 0.02864 -0.07422 5 2 C 1S 0.00307 -0.04576 0.00253 0.00641 -0.03463 6 1PX 0.02961 -0.04757 -0.04518 0.20068 -0.14637 7 1PY -0.00172 0.02131 0.00166 0.01046 0.07411 8 1PZ -0.00418 0.05370 -0.00602 -0.00009 -0.01990 9 3 C 1S -0.00357 0.01103 0.04801 0.06085 0.02145 10 1PX -0.03178 -0.00116 -0.02234 0.23105 -0.01069 11 1PY -0.00434 0.00546 0.02812 0.05726 0.06922 12 1PZ 0.00765 -0.01284 -0.06625 -0.06685 0.06892 13 4 C 1S -0.00070 0.00590 0.02172 -0.01399 -0.04414 14 1PX -0.67342 -0.00750 0.01367 -0.04175 -0.02293 15 1PY -0.02428 -0.00277 -0.01240 0.01207 0.07610 16 1PZ 0.07393 -0.00671 -0.03389 0.02312 0.08545 17 5 C 1S -0.04979 0.04164 -0.06736 0.05936 -0.30461 18 1PX 0.08245 0.12423 -0.10098 0.42889 -0.31669 19 1PY -0.04314 0.13836 0.04560 0.25428 0.49631 20 1PZ -0.06405 0.08785 -0.03766 0.13264 -0.03182 21 6 H 1S 0.03398 -0.08654 -0.02831 0.03994 -0.00763 22 7 C 1S 0.05146 -0.03767 -0.16581 0.06350 0.32787 23 1PX -0.07647 -0.21373 -0.36711 0.33369 0.15906 24 1PY -0.05268 0.20000 0.17759 0.09922 0.48409 25 1PZ 0.06291 -0.09121 -0.18239 0.03358 0.09856 26 8 H 1S -0.03286 0.03734 0.04092 0.09235 0.02480 27 9 H 1S 0.00039 0.02757 0.02810 0.01128 0.11681 28 10 H 1S -0.00039 -0.01563 -0.00400 -0.04689 -0.11521 29 11 C 1S -0.04658 -0.02057 -0.05631 0.04668 0.01437 30 1PX -0.08659 -0.04258 -0.10438 0.09042 -0.00788 31 1PY 0.04706 0.02453 0.04613 -0.00051 0.04110 32 1PZ -0.04496 -0.01566 -0.04305 0.03766 0.00139 33 12 H 1S 0.02980 0.00017 -0.01682 0.02390 0.01215 34 13 H 1S -0.00205 0.01253 0.01878 0.04161 -0.00989 35 14 C 1S 0.04759 0.02242 -0.02515 0.06382 -0.04068 36 1PX 0.08512 0.04425 -0.03415 0.14230 -0.06874 37 1PY 0.05139 0.02804 0.00166 0.07305 0.02018 38 1PZ 0.04772 0.01658 -0.01560 0.06565 -0.02356 39 15 H 1S -0.02948 0.00118 -0.01490 0.02423 -0.01918 40 16 H 1S 0.00163 -0.01887 -0.00602 0.01563 -0.02634 41 17 O 1S -0.00119 -0.14880 0.04642 -0.10940 0.04095 42 1PX 0.00011 -0.09885 -0.06330 0.34348 -0.12594 43 1PY -0.00120 0.48739 -0.22942 0.04412 -0.15829 44 1PZ 0.00849 -0.11453 -0.02856 0.15571 -0.07198 45 18 O 1S 0.00011 0.12400 0.23390 0.01498 -0.02720 46 1PX 0.00261 -0.05625 -0.16754 0.28244 0.08922 47 1PY 0.00538 0.01163 0.49633 0.12940 -0.12579 48 1PZ -0.00743 0.03115 0.01183 0.18050 0.03005 49 19 C 1S -0.00197 0.22098 -0.30550 -0.18989 0.01011 50 1PX 0.00432 -0.25602 0.33709 0.23041 -0.00928 51 1PY -0.01987 0.62445 0.20373 0.16419 -0.00258 52 1PZ 0.00451 -0.16227 0.26145 0.16710 -0.00914 53 20 H 1S -0.00198 -0.00113 0.00404 0.01118 0.02775 54 21 H 1S 0.00320 -0.00360 0.00251 0.00165 -0.03302 55 22 H 1S -0.00127 -0.02575 0.09321 -0.04820 -0.00527 56 23 H 1S 0.00115 -0.03793 0.06002 -0.02198 -0.00051 36 37 38 39 40 V V V V V Eigenvalues -- 0.12967 0.13898 0.14090 0.14843 0.15166 1 1 C 1S -0.09708 -0.01185 -0.06343 -0.11364 0.01494 2 1PX 0.03440 -0.03652 -0.03180 0.13657 0.03752 3 1PY -0.07383 0.05707 -0.00359 -0.16380 0.17430 4 1PZ 0.18677 -0.02010 0.11381 0.19539 -0.10955 5 2 C 1S -0.09626 -0.06992 -0.11200 -0.03580 -0.02753 6 1PX -0.14261 -0.03052 0.36737 -0.34147 -0.22707 7 1PY 0.06786 0.11263 0.11348 -0.01008 0.04177 8 1PZ 0.38179 0.05323 0.23957 0.38610 -0.09632 9 3 C 1S -0.11279 0.11822 -0.02158 0.04828 0.11035 10 1PX -0.21916 -0.29462 0.37006 0.25763 0.16325 11 1PY -0.11155 0.14591 0.03744 0.02924 0.12940 12 1PZ 0.41346 -0.21152 0.15583 -0.32210 0.12703 13 4 C 1S -0.09918 0.06061 -0.04915 0.08804 -0.06462 14 1PX 0.06599 0.05720 -0.02751 -0.11098 -0.03372 15 1PY 0.06938 0.02592 0.07575 -0.14771 0.19602 16 1PZ 0.19039 -0.08358 0.13209 -0.16019 0.17848 17 5 C 1S 0.17145 0.14210 -0.07534 0.20841 0.12450 18 1PX -0.10100 0.07973 -0.12996 -0.27121 -0.24085 19 1PY 0.09186 0.09118 -0.05482 0.07311 -0.26569 20 1PZ 0.29193 0.15693 -0.09871 0.25892 -0.01900 21 6 H 1S 0.14808 0.01746 -0.03736 0.03672 -0.04759 22 7 C 1S 0.13818 -0.04845 -0.14673 -0.18196 -0.14594 23 1PX -0.24268 -0.02507 -0.06751 0.23102 0.29107 24 1PY -0.15057 0.02151 0.12949 0.07705 -0.24294 25 1PZ 0.30060 -0.05545 -0.19471 -0.19499 0.05354 26 8 H 1S 0.16417 -0.01663 -0.04756 -0.00391 0.12079 27 9 H 1S -0.01923 0.11280 0.07582 -0.03965 0.06105 28 10 H 1S -0.01286 -0.11921 -0.04099 0.03781 -0.03738 29 11 C 1S 0.02788 0.02861 0.13537 -0.01387 0.13348 30 1PX 0.03610 -0.30261 0.26392 0.05327 0.08749 31 1PY -0.00468 0.50042 0.13866 -0.10210 0.23628 32 1PZ 0.07145 -0.12218 0.11416 -0.02340 0.06515 33 12 H 1S 0.08642 -0.00449 0.11036 -0.06927 0.06465 34 13 H 1S -0.07867 0.01917 0.13466 0.05402 0.02745 35 14 C 1S 0.04170 -0.10541 0.03933 0.00229 -0.16908 36 1PX 0.06964 0.02134 0.31997 -0.09100 -0.18646 37 1PY 0.02528 0.45123 0.27435 -0.11618 0.21197 38 1PZ 0.08131 0.03127 0.15019 0.01678 -0.07722 39 15 H 1S 0.08094 -0.07112 0.07430 0.07798 -0.06021 40 16 H 1S -0.06936 -0.10272 0.07104 -0.08780 -0.05698 41 17 O 1S -0.01930 -0.02911 0.04148 0.01011 0.03700 42 1PX 0.13204 0.18331 -0.08876 0.05474 -0.17122 43 1PY -0.01234 0.01485 -0.05119 -0.01221 0.03100 44 1PZ -0.00479 0.06699 -0.03860 -0.03532 -0.09675 45 18 O 1S 0.01731 -0.02610 0.01079 -0.01915 -0.00503 46 1PX 0.07431 -0.11997 -0.18312 -0.04608 0.21238 47 1PY 0.07653 -0.07267 -0.03463 -0.02896 0.09467 48 1PZ -0.02532 -0.05973 -0.07660 0.01690 0.13051 49 19 C 1S -0.06227 0.02824 0.04170 0.01014 -0.02877 50 1PX 0.07720 -0.04123 -0.07960 -0.01515 0.07379 51 1PY 0.01646 -0.20089 -0.11560 -0.05590 0.26853 52 1PZ 0.02645 -0.03605 -0.04547 -0.00627 0.05636 53 20 H 1S -0.06239 0.03775 -0.02929 -0.03469 0.04785 54 21 H 1S -0.05813 -0.00200 -0.05733 0.02979 -0.03612 55 22 H 1S -0.02555 0.00543 0.04871 0.00585 -0.03814 56 23 H 1S 0.03000 0.00313 0.01679 -0.00513 -0.02580 41 42 43 44 45 V V V V V Eigenvalues -- 0.15958 0.16101 0.17075 0.18468 0.18808 1 1 C 1S -0.21495 0.04467 -0.30279 0.36451 -0.05201 2 1PX 0.02835 0.01862 -0.04114 -0.01538 -0.01021 3 1PY -0.07100 0.33901 0.39726 -0.15532 0.01306 4 1PZ 0.23864 -0.24555 0.01820 -0.09424 0.01075 5 2 C 1S 0.30066 -0.12367 -0.08777 -0.30791 0.01262 6 1PX 0.00872 -0.25775 0.16732 0.06395 0.01014 7 1PY -0.30651 0.15830 0.12481 0.20443 -0.05952 8 1PZ 0.10183 -0.22553 0.15792 -0.04459 0.00995 9 3 C 1S 0.32221 -0.00626 0.05576 0.28234 -0.07700 10 1PX -0.00128 0.20457 -0.15971 -0.06530 0.00587 11 1PY 0.33863 0.03333 0.09475 0.17853 0.00363 12 1PZ 0.18274 0.14419 -0.15151 0.02713 -0.02790 13 4 C 1S -0.20342 0.05029 0.31525 -0.34725 0.05155 14 1PX 0.02710 -0.04914 0.01322 0.02013 -0.01850 15 1PY 0.17871 0.27134 0.39178 -0.16946 0.00476 16 1PZ 0.30609 0.12347 -0.02006 0.06797 -0.02756 17 5 C 1S -0.10807 0.23287 -0.00233 0.10584 -0.16770 18 1PX 0.17880 0.14192 -0.14156 -0.13714 0.02387 19 1PY -0.01943 0.13640 -0.08534 -0.03494 -0.09477 20 1PZ -0.05577 0.16573 -0.02081 0.01746 0.14507 21 6 H 1S 0.06032 -0.08338 0.00629 -0.07600 0.27713 22 7 C 1S -0.14915 -0.15926 0.00626 -0.17110 -0.19510 23 1PX 0.04529 -0.17772 0.12432 0.12601 -0.01317 24 1PY 0.11362 0.09054 -0.07823 0.01786 0.12578 25 1PZ -0.09552 -0.11048 0.02011 0.05639 0.26906 26 8 H 1S 0.07275 0.04950 -0.00887 0.19268 0.39681 27 9 H 1S 0.12844 0.04679 0.07134 -0.05375 0.06135 28 10 H 1S 0.10386 -0.09653 -0.07461 0.05305 0.04915 29 11 C 1S -0.13160 0.00391 -0.17669 -0.17261 0.02100 30 1PX -0.19175 0.14003 -0.21208 -0.22173 0.15743 31 1PY -0.03845 -0.17054 -0.18523 -0.13568 0.02102 32 1PZ -0.03180 0.05999 -0.09943 -0.08051 -0.29454 33 12 H 1S 0.04981 0.01135 -0.04974 -0.00795 -0.30164 34 13 H 1S -0.05859 0.00624 -0.04496 -0.04194 0.29845 35 14 C 1S -0.06597 0.03354 0.18623 0.17487 -0.01950 36 1PX -0.16938 -0.08575 0.25255 0.25770 0.10081 37 1PY -0.11649 -0.16324 -0.16940 -0.12214 0.03132 38 1PZ -0.03560 -0.06813 0.10145 0.05548 -0.29137 39 15 H 1S 0.05030 -0.04808 0.05249 -0.01731 -0.28012 40 16 H 1S -0.03555 -0.00210 0.05512 0.07653 0.27317 41 17 O 1S -0.01368 -0.04531 0.02469 0.01524 -0.00112 42 1PX 0.02209 0.23612 -0.08065 -0.01014 -0.02285 43 1PY 0.02164 0.03035 -0.01415 -0.00678 0.01253 44 1PZ 0.04074 0.09641 -0.05199 -0.02230 -0.02597 45 18 O 1S -0.00599 0.00809 -0.01037 -0.01501 -0.00905 46 1PX -0.10521 -0.21814 0.07959 -0.00581 -0.02849 47 1PY -0.04839 -0.03197 0.01078 -0.01370 -0.02766 48 1PZ -0.03403 -0.11332 0.05144 0.00071 -0.04746 49 19 C 1S 0.02831 0.00836 0.00254 0.00685 -0.01974 50 1PX -0.05410 -0.05747 0.02463 -0.00952 -0.04017 51 1PY -0.08807 -0.23270 0.07951 -0.01162 -0.02115 52 1PZ -0.01848 -0.04256 0.01730 0.00067 -0.04266 53 20 H 1S 0.03992 0.03247 -0.03582 0.17525 -0.02385 54 21 H 1S 0.03147 -0.03983 0.03366 -0.17980 0.03229 55 22 H 1S 0.02869 0.04030 -0.02106 0.00439 0.03498 56 23 H 1S -0.01013 0.02791 -0.01584 -0.00637 0.04999 46 47 48 49 50 V V V V V Eigenvalues -- 0.19064 0.19279 0.19684 0.20098 0.20981 1 1 C 1S -0.01078 0.00568 -0.00947 0.09389 -0.01516 2 1PX -0.02123 0.00206 -0.00313 -0.02197 0.00273 3 1PY 0.03087 0.00155 -0.00532 0.02632 -0.02935 4 1PZ -0.09953 0.01610 0.01963 -0.07009 -0.08840 5 2 C 1S -0.04121 0.00626 0.02006 -0.09630 -0.24963 6 1PX 0.06085 -0.01368 -0.00366 -0.01593 -0.04821 7 1PY -0.01858 0.01824 0.00888 0.04650 -0.23206 8 1PZ -0.13920 0.02106 0.02675 -0.11541 -0.00114 9 3 C 1S -0.11166 0.01919 0.04032 0.02128 -0.34456 10 1PX 0.04973 -0.01837 -0.01443 0.02165 -0.06486 11 1PY -0.02125 -0.02183 -0.01181 0.08801 0.34596 12 1PZ -0.18355 0.03625 0.01471 0.05783 0.00269 13 4 C 1S 0.07302 -0.00478 -0.01259 -0.08859 -0.04016 14 1PX -0.02690 0.00765 -0.00646 0.00845 -0.00284 15 1PY -0.02241 0.00372 0.00867 0.01619 -0.03108 16 1PZ -0.13575 0.02625 0.01790 0.01286 -0.11231 17 5 C 1S -0.18161 0.01989 0.04699 -0.26742 0.11501 18 1PX 0.02303 -0.00496 -0.00488 0.00162 -0.02182 19 1PY -0.11628 0.01408 0.02607 -0.16366 0.08349 20 1PZ 0.09874 0.01577 -0.04908 0.44755 -0.04206 21 6 H 1S 0.23502 -0.00118 -0.07775 0.59351 -0.13830 22 7 C 1S -0.22609 0.06223 0.05847 0.14384 0.07620 23 1PX 0.00406 0.01404 0.06170 0.01106 -0.02159 24 1PY 0.14942 -0.04767 -0.05964 -0.07493 -0.10609 25 1PZ 0.25549 -0.02229 -0.02654 -0.30720 0.01165 26 8 H 1S 0.39448 -0.07077 -0.06951 -0.36671 -0.07353 27 9 H 1S 0.05513 -0.03332 -0.04128 0.07167 0.54625 28 10 H 1S 0.05237 -0.02378 -0.02437 0.02190 0.38760 29 11 C 1S -0.02649 0.01348 0.01196 -0.01815 -0.09357 30 1PX -0.05763 0.00723 -0.01682 -0.01233 0.09704 31 1PY 0.02524 -0.00279 -0.00372 -0.02325 0.00926 32 1PZ 0.29737 -0.04391 -0.02898 0.00863 -0.00647 33 12 H 1S 0.28661 -0.04675 -0.03213 0.02271 0.05775 34 13 H 1S -0.19373 0.02027 -0.00539 -0.01114 0.12637 35 14 C 1S -0.04684 0.01143 0.01496 -0.00952 -0.09308 36 1PX -0.08596 0.01337 0.00164 0.03454 0.07627 37 1PY -0.01384 0.00719 0.00809 -0.03242 -0.04725 38 1PZ 0.27185 -0.04288 -0.02294 0.01305 0.02585 39 15 H 1S 0.27579 -0.04811 -0.02961 0.00997 0.10209 40 16 H 1S -0.19643 0.02621 0.00172 0.03588 0.10752 41 17 O 1S 0.00244 -0.00533 -0.01899 -0.01120 -0.00642 42 1PX -0.03650 0.03742 0.00748 -0.02123 0.03601 43 1PY 0.01140 0.00506 0.01727 0.02088 -0.00574 44 1PZ -0.03282 -0.03767 0.02121 -0.06506 0.01375 45 18 O 1S -0.01028 -0.00474 -0.02922 0.01355 -0.00555 46 1PX -0.02764 0.08490 0.07570 0.00966 0.04370 47 1PY -0.02940 0.00908 -0.00291 0.01553 0.01864 48 1PZ -0.05547 -0.04477 0.06735 0.04788 0.01071 49 19 C 1S -0.06595 -0.07313 -0.48734 -0.02224 -0.03531 50 1PX -0.13409 -0.42174 -0.26683 0.00890 -0.01134 51 1PY -0.02100 0.00210 0.05998 0.05548 0.00998 52 1PZ 0.00741 0.50200 -0.31979 -0.03034 0.01900 53 20 H 1S 0.03641 -0.01308 -0.00317 0.07849 0.09487 54 21 H 1S 0.08299 -0.01860 -0.00947 -0.04136 0.09258 55 22 H 1S 0.16416 0.57339 0.42839 -0.00359 0.03396 56 23 H 1S 0.02839 -0.44085 0.59245 0.04289 0.00292 51 52 53 54 55 V V V V V Eigenvalues -- 0.21215 0.21951 0.22228 0.22493 0.23184 1 1 C 1S 0.05100 -0.05316 -0.01036 -0.02393 -0.28250 2 1PX -0.00022 -0.01236 -0.02238 0.01949 -0.02351 3 1PY 0.01558 0.13426 0.04578 0.03205 -0.24549 4 1PZ -0.02903 -0.08274 -0.02431 -0.03216 -0.25423 5 2 C 1S 0.01857 -0.29056 -0.20008 -0.05179 0.03075 6 1PX 0.03087 -0.00629 0.10950 -0.09161 0.01486 7 1PY 0.05433 -0.33690 -0.19324 -0.09667 0.11086 8 1PZ -0.09700 -0.03031 0.02632 -0.02188 0.07584 9 3 C 1S 0.00927 0.25193 -0.04550 0.05842 0.01517 10 1PX -0.01861 -0.04700 0.11109 0.06311 0.01788 11 1PY 0.02063 -0.29532 0.00968 -0.09745 -0.08737 12 1PZ 0.09332 0.00429 0.03700 0.01245 0.07009 13 4 C 1S -0.04690 0.02436 0.01485 0.00832 -0.29200 14 1PX -0.00193 0.01128 -0.02011 -0.01761 -0.03675 15 1PY 0.01347 0.15039 0.03287 0.04211 0.23952 16 1PZ 0.03670 0.04177 0.00977 0.01543 -0.25080 17 5 C 1S -0.01887 -0.00631 -0.02159 0.02231 0.01608 18 1PX 0.02258 -0.03355 -0.02968 -0.00235 -0.02298 19 1PY -0.02977 0.09016 0.01657 0.04117 0.00377 20 1PZ -0.02245 0.03813 0.00530 0.02034 -0.01079 21 6 H 1S -0.00256 -0.00362 0.01880 -0.02458 -0.01500 22 7 C 1S 0.00523 0.03811 -0.01170 -0.00901 0.01376 23 1PX -0.01753 0.02701 -0.01118 0.00165 -0.02236 24 1PY -0.01908 0.06339 0.03088 0.03172 -0.00986 25 1PZ 0.02072 -0.02911 -0.01728 -0.01713 -0.00703 26 8 H 1S 0.01480 -0.02646 0.01476 0.01182 -0.01227 27 9 H 1S 0.01607 -0.41323 0.04138 -0.10746 -0.08049 28 10 H 1S -0.06133 0.48320 0.30167 0.09988 -0.11159 29 11 C 1S 0.09470 -0.19410 0.38152 0.35413 0.03001 30 1PX 0.11548 0.08057 -0.14942 -0.20474 0.02049 31 1PY -0.02265 0.16932 -0.19324 0.00932 -0.02082 32 1PZ -0.43870 -0.04434 -0.02776 0.00451 -0.01897 33 12 H 1S -0.43329 0.13803 -0.30193 -0.22717 -0.03171 34 13 H 1S 0.23974 0.25744 -0.37169 -0.35993 -0.00368 35 14 C 1S -0.06706 -0.01843 0.32306 -0.45572 0.04330 36 1PX -0.13807 0.00922 -0.11334 0.24791 0.01415 37 1PY -0.03403 0.04498 0.23945 -0.03553 0.01785 38 1PZ 0.45577 0.06235 -0.01398 0.00175 -0.02114 39 15 H 1S 0.42928 0.03756 -0.27793 0.31188 -0.04082 40 16 H 1S -0.28849 -0.03902 -0.32347 0.46151 -0.01209 41 17 O 1S 0.00104 -0.00398 0.00328 -0.00434 0.00321 42 1PX -0.00994 0.01883 -0.00417 0.01668 -0.00220 43 1PY 0.00274 -0.01352 -0.01204 0.00061 -0.00399 44 1PZ 0.00053 -0.00149 -0.00815 0.00531 -0.00447 45 18 O 1S 0.00042 -0.00075 0.00427 0.00212 0.00290 46 1PX 0.00479 -0.00575 -0.01268 -0.01164 -0.00096 47 1PY 0.00278 -0.01551 0.00251 -0.00216 0.00448 48 1PZ -0.00144 0.00427 -0.00634 -0.00350 -0.00420 49 19 C 1S -0.00036 0.00099 0.00520 0.00244 0.00508 50 1PX -0.00076 0.00028 0.00456 0.00094 0.00353 51 1PY 0.00551 -0.01385 -0.00571 -0.00927 0.00015 52 1PZ 0.00074 -0.00198 0.00254 -0.00052 0.00696 53 20 H 1S 0.01908 0.03533 0.00166 0.00878 0.51541 54 21 H 1S -0.02740 0.02874 0.00131 0.02189 0.51064 55 22 H 1S 0.00103 -0.00172 -0.00439 -0.00211 -0.00285 56 23 H 1S -0.00013 0.00010 -0.00422 -0.00131 -0.01092 56 V Eigenvalues -- 0.23762 1 1 C 1S -0.14550 2 1PX -0.04030 3 1PY -0.22460 4 1PZ -0.40336 5 2 C 1S -0.10249 6 1PX 0.00069 7 1PY 0.08393 8 1PZ -0.03128 9 3 C 1S 0.09840 10 1PX -0.00626 11 1PY 0.07991 12 1PZ 0.03338 13 4 C 1S 0.14622 14 1PX 0.05357 15 1PY -0.23565 16 1PZ 0.39085 17 5 C 1S 0.01483 18 1PX -0.03456 19 1PY -0.00428 20 1PZ 0.03329 21 6 H 1S 0.01029 22 7 C 1S -0.01457 23 1PX 0.03269 24 1PY -0.00102 25 1PZ -0.03092 26 8 H 1S -0.00883 27 9 H 1S 0.00561 28 10 H 1S -0.00533 29 11 C 1S -0.02929 30 1PX -0.04122 31 1PY -0.00698 32 1PZ -0.02326 33 12 H 1S -0.00201 34 13 H 1S 0.00316 35 14 C 1S 0.03066 36 1PX 0.04277 37 1PY -0.00446 38 1PZ 0.02359 39 15 H 1S 0.00149 40 16 H 1S -0.00372 41 17 O 1S 0.00150 42 1PX 0.00179 43 1PY -0.00158 44 1PZ -0.00787 45 18 O 1S -0.00151 46 1PX -0.00176 47 1PY -0.00186 48 1PZ 0.00696 49 19 C 1S -0.00070 50 1PX 0.00019 51 1PY -0.00016 52 1PZ -0.00195 53 20 H 1S -0.49106 54 21 H 1S 0.49290 55 22 H 1S -0.00031 56 23 H 1S 0.00219 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15864 2 1PX 0.00091 0.99388 3 1PY 0.03763 0.00234 0.98149 4 1PZ 0.05030 0.00019 0.03079 1.00569 5 2 C 1S 0.23139 -0.04759 0.15735 -0.39079 1.09377 6 1PX 0.05545 0.16455 0.03846 -0.09169 0.00304 7 1PY -0.18311 0.03450 -0.02606 0.25224 0.05175 8 1PZ 0.45085 -0.09362 0.29187 -0.58873 -0.00889 9 3 C 1S -0.00619 0.00149 0.00973 0.00178 -0.03453 10 1PX 0.00012 -0.02358 0.00281 0.00246 0.00508 11 1PY -0.01440 -0.00088 0.02112 -0.01521 -0.01609 12 1PZ -0.01153 -0.00018 0.03255 0.00546 0.00416 13 4 C 1S 0.26052 0.01643 -0.47377 0.00817 -0.00627 14 1PX -0.01408 0.95577 0.04879 -0.09574 0.00194 15 1PY 0.47247 0.05811 -0.67803 0.02041 -0.01009 16 1PZ 0.02556 -0.09265 -0.05469 0.09924 0.00127 17 5 C 1S 0.00147 0.00284 0.00087 -0.00180 0.21354 18 1PX 0.00876 0.00051 0.00548 -0.02136 -0.31502 19 1PY 0.00080 -0.00111 0.00614 0.00333 0.12653 20 1PZ -0.00499 0.03774 -0.00957 0.00305 0.26603 21 6 H 1S 0.03850 -0.01617 0.02100 -0.05064 -0.02226 22 7 C 1S -0.01595 -0.04905 0.00249 0.01789 -0.00768 23 1PX 0.00789 0.07309 -0.00833 -0.00963 -0.00555 24 1PY -0.00918 0.03578 -0.00550 0.00853 -0.00520 25 1PZ -0.00702 -0.06150 0.00033 0.00990 -0.00757 26 8 H 1S 0.00685 0.02957 -0.00089 -0.00796 0.02352 27 9 H 1S 0.03895 0.00070 -0.05494 -0.00054 0.01604 28 10 H 1S -0.00667 0.00112 0.00775 0.00698 0.51878 29 11 C 1S -0.01544 0.05400 0.00692 0.00524 -0.00046 30 1PX -0.01025 0.08157 0.01213 -0.00464 -0.00624 31 1PY -0.00951 -0.03078 -0.00756 0.01655 -0.00012 32 1PZ -0.00444 0.05064 0.00281 -0.00475 -0.00188 33 12 H 1S 0.00482 -0.02916 -0.00287 0.00059 0.01882 34 13 H 1S 0.00308 0.00264 -0.00025 -0.00340 0.01895 35 14 C 1S -0.00402 0.00336 -0.00135 0.00237 0.20461 36 1PX 0.00145 -0.01591 -0.00300 0.01175 0.38565 37 1PY -0.00148 0.00364 0.00434 0.00614 0.14555 38 1PZ -0.01260 -0.02932 -0.01517 0.01628 0.17264 39 15 H 1S 0.04083 0.00434 0.02280 -0.05432 -0.00604 40 16 H 1S -0.00692 0.00443 -0.00510 0.01119 -0.00380 41 17 O 1S -0.00374 -0.00392 -0.00181 0.00404 -0.00029 42 1PX 0.01165 0.01252 0.00497 -0.01347 0.05109 43 1PY 0.00926 0.00465 0.00551 -0.01200 -0.00062 44 1PZ 0.00026 0.01119 0.00339 -0.00661 -0.06197 45 18 O 1S -0.00039 -0.00404 0.00066 0.00046 0.00452 46 1PX -0.00204 0.00165 0.00158 0.00147 -0.00922 47 1PY 0.00046 -0.00895 0.00170 -0.00143 0.00433 48 1PZ 0.00251 0.00585 -0.00303 -0.00100 -0.00711 49 19 C 1S -0.00166 -0.00949 0.00133 -0.00159 0.01116 50 1PX -0.00349 -0.00388 -0.00039 0.00396 -0.01380 51 1PY 0.00258 0.00705 0.00259 -0.00344 0.01663 52 1PZ -0.00395 -0.00740 -0.00116 0.00048 -0.01159 53 20 H 1S -0.02415 0.00033 0.04214 -0.00034 0.02961 54 21 H 1S 0.61502 0.05583 0.43276 0.63034 -0.02540 55 22 H 1S 0.00155 0.00701 -0.00205 0.00028 -0.00413 56 23 H 1S 0.00191 0.00667 -0.00115 0.00097 0.00285 6 7 8 9 10 6 1PX 0.96391 7 1PY -0.00951 1.08552 8 1PZ -0.00275 0.00042 0.98396 9 3 C 1S 0.00393 0.01632 0.00468 1.09305 10 1PX -0.05622 -0.00461 -0.00227 0.00336 0.96321 11 1PY 0.00116 -0.00519 0.00483 -0.05151 -0.00184 12 1PZ -0.00160 -0.00341 -0.04427 -0.00857 0.00241 13 4 C 1S -0.00095 0.01521 -0.01112 0.23154 0.04375 14 1PX -0.02469 -0.00183 0.00464 -0.03828 0.16672 15 1PY -0.00622 0.02255 -0.03261 -0.14570 -0.02354 16 1PZ 0.00115 0.01613 0.00411 -0.39682 -0.07703 17 5 C 1S 0.34717 -0.14717 -0.24297 -0.00644 -0.00697 18 1PX -0.35566 0.19687 0.33948 -0.00332 -0.00824 19 1PY 0.19432 0.01413 -0.13706 0.00572 0.01885 20 1PZ 0.37093 -0.14525 -0.18128 -0.00660 -0.01095 21 6 H 1S -0.03060 0.01195 0.01667 0.02306 0.03449 22 7 C 1S -0.01091 0.01907 0.00830 0.21332 0.33915 23 1PX -0.01398 0.01674 0.00920 -0.30495 -0.32466 24 1PY -0.01959 0.02440 0.01593 -0.15794 -0.23501 25 1PZ -0.01295 -0.00309 0.00970 0.26088 0.35572 26 8 H 1S 0.03568 -0.01455 -0.02368 -0.02114 -0.02866 27 9 H 1S -0.00075 -0.00653 -0.00235 0.51846 0.02622 28 10 H 1S -0.02680 0.83243 0.01072 0.01592 -0.00159 29 11 C 1S -0.00606 0.01036 0.00016 0.20488 -0.36899 30 1PX 0.00334 -0.01041 0.00492 0.39541 -0.53408 31 1PY 0.01769 0.01918 0.00623 -0.12701 0.22139 32 1PZ 0.00232 -0.00473 0.00229 0.16795 -0.26777 33 12 H 1S -0.03137 -0.01355 -0.01214 -0.00611 0.00966 34 13 H 1S -0.02893 -0.01311 -0.01527 -0.00448 -0.00637 35 14 C 1S -0.35982 -0.17191 -0.16445 -0.00024 -0.00447 36 1PX -0.50498 -0.25700 -0.26985 -0.00609 0.00574 37 1PY -0.24445 -0.02007 -0.11110 -0.00011 -0.01860 38 1PZ -0.26928 -0.11568 -0.03301 -0.00197 0.00214 39 15 H 1S 0.00817 0.00303 -0.00440 0.01895 -0.03236 40 16 H 1S -0.00553 0.00102 0.01102 0.01889 -0.02996 41 17 O 1S -0.00464 -0.01193 -0.01012 0.00300 0.00592 42 1PX 0.04712 -0.01602 -0.03748 -0.00949 -0.01742 43 1PY 0.02454 0.00362 0.00698 -0.00555 -0.01402 44 1PZ -0.05953 0.03891 0.06017 -0.00930 -0.00915 45 18 O 1S 0.00899 -0.00222 -0.00500 -0.00359 -0.01222 46 1PX -0.01935 0.01023 0.01365 0.04660 0.04697 47 1PY 0.01065 -0.00580 -0.00857 0.00366 -0.02153 48 1PZ -0.00753 0.00889 0.00817 -0.05769 -0.05262 49 19 C 1S 0.01992 -0.00505 -0.01308 0.01190 0.02056 50 1PX -0.02195 0.00521 0.01391 -0.01524 -0.02226 51 1PY 0.03519 0.00096 -0.01473 -0.01033 -0.02787 52 1PZ -0.01797 0.00395 0.01118 -0.01424 -0.02218 53 20 H 1S 0.00689 -0.02292 0.05528 -0.02546 -0.00446 54 21 H 1S -0.00442 0.01271 -0.04469 0.02969 0.00544 55 22 H 1S -0.00359 0.00051 0.00458 -0.00761 -0.00853 56 23 H 1S 0.00276 -0.00288 -0.00280 0.00596 0.00665 11 12 13 14 15 11 1PY 1.08393 12 1PZ 0.00556 0.98562 13 4 C 1S 0.16939 0.45684 1.15654 14 1PX -0.01967 -0.07650 0.00566 1.02424 15 1PY -0.01071 -0.27616 -0.03783 -0.00108 0.98735 16 1PZ -0.23656 -0.60816 0.05068 -0.00175 -0.03276 17 5 C 1S -0.01816 0.00600 -0.01560 -0.04835 -0.00643 18 1PX -0.01670 0.00612 0.00761 0.07466 0.01329 19 1PY 0.02446 -0.01505 0.01008 -0.02811 -0.00640 20 1PZ 0.00386 0.00843 -0.00661 -0.06323 -0.00484 21 6 H 1S 0.01673 -0.02239 0.00709 0.02986 0.00284 22 7 C 1S 0.17679 -0.23631 0.00127 0.00114 -0.00060 23 1PX -0.23250 0.32278 0.00978 0.00659 -0.00487 24 1PY -0.02595 0.16602 -0.00083 0.00057 0.00637 25 1PZ 0.17376 -0.16953 -0.00440 0.03466 0.01149 26 8 H 1S -0.01306 0.01596 0.03837 -0.01409 -0.01996 27 9 H 1S -0.83269 -0.02001 -0.00644 0.00135 -0.00703 28 10 H 1S 0.00656 -0.00181 0.03904 -0.00277 0.05505 29 11 C 1S 0.15417 -0.15879 -0.00354 0.00559 0.00132 30 1PX 0.23438 -0.26870 0.00231 -0.01194 0.00076 31 1PY 0.00260 0.09492 0.00175 -0.00527 0.00431 32 1PZ 0.09924 -0.02578 -0.01199 -0.02822 0.01266 33 12 H 1S -0.00242 -0.00404 0.04066 0.00482 -0.02050 34 13 H 1S -0.00239 0.01170 -0.00692 0.00407 0.00496 35 14 C 1S -0.01009 -0.00082 -0.01534 0.05472 -0.00368 36 1PX 0.00956 0.00517 -0.01077 0.08053 -0.00636 37 1PY 0.01806 -0.00530 0.00899 0.03463 -0.00547 38 1PZ 0.00548 0.00212 -0.00400 0.05204 0.00045 39 15 H 1S 0.01193 -0.01167 0.00482 -0.02879 0.00082 40 16 H 1S 0.01161 -0.01475 0.00313 0.00253 0.00047 41 17 O 1S 0.00180 -0.00311 -0.00049 -0.00421 -0.00070 42 1PX -0.01189 0.01352 -0.00151 0.00206 -0.00213 43 1PY -0.00458 0.00874 -0.00152 0.00791 0.00242 44 1PZ -0.01141 0.01041 0.00282 0.00593 0.00370 45 18 O 1S 0.01228 -0.00768 -0.00470 -0.00649 0.00173 46 1PX 0.01827 -0.03204 0.01166 0.01183 -0.00377 47 1PY 0.00541 -0.01024 -0.00849 -0.00713 0.00410 48 1PZ -0.04058 0.05399 0.00002 0.00895 -0.00218 49 19 C 1S 0.00698 -0.01358 -0.00229 -0.00841 -0.00143 50 1PX -0.00798 0.01471 -0.00426 -0.00510 0.00019 51 1PY 0.00612 0.00531 -0.00265 -0.01120 0.00140 52 1PZ -0.00596 0.01256 -0.00478 -0.00461 0.00159 53 20 H 1S -0.01152 -0.04411 0.61526 0.08275 -0.45176 54 21 H 1S 0.02125 0.05627 -0.02511 0.00430 -0.04330 55 22 H 1S -0.00264 0.00786 0.00104 0.00479 0.00223 56 23 H 1S 0.00506 -0.00566 0.00296 0.01098 0.00161 16 17 18 19 20 16 1PZ 1.00258 17 5 C 1S 0.01709 1.10667 18 1PX -0.00907 -0.06934 0.84300 19 1PY -0.00991 -0.01309 -0.06299 0.94921 20 1PZ 0.00937 -0.07384 -0.05072 -0.05662 1.02140 21 6 H 1S -0.00834 0.53740 -0.06336 0.30317 -0.75386 22 7 C 1S -0.00118 0.21723 0.02746 -0.45024 0.02315 23 1PX -0.02414 -0.00367 0.11643 -0.00182 0.00556 24 1PY -0.00356 0.44544 0.04561 -0.70178 -0.00730 25 1PZ 0.00300 0.03662 0.00468 -0.02512 0.09047 26 8 H 1S -0.05147 -0.02457 -0.01252 0.01423 -0.01260 27 9 H 1S 0.00689 0.03921 0.00264 -0.05829 0.00324 28 10 H 1S 0.00164 -0.00501 0.02202 0.01610 -0.00020 29 11 C 1S 0.00158 -0.01732 0.01489 0.00271 -0.01018 30 1PX 0.01044 -0.01312 0.01214 0.00502 -0.00795 31 1PY -0.00512 -0.00757 0.00593 -0.00342 -0.00991 32 1PZ 0.01575 -0.00729 0.00965 0.00572 -0.00520 33 12 H 1S -0.05499 0.00347 -0.00691 -0.00032 0.00371 34 13 H 1S 0.01142 0.00262 -0.00429 -0.00254 -0.00164 35 14 C 1S 0.00494 -0.01605 -0.00675 -0.01109 0.00191 36 1PX -0.00394 -0.02594 -0.00837 -0.02443 -0.03004 37 1PY -0.01695 -0.00866 0.00153 -0.00127 0.00190 38 1PZ -0.00542 0.01318 -0.00272 0.00861 -0.00105 39 15 H 1S 0.00042 -0.01149 0.00535 -0.00633 -0.01059 40 16 H 1S -0.00347 0.04293 -0.03779 0.02158 0.03413 41 17 O 1S 0.00060 0.07739 0.22964 0.10044 0.10796 42 1PX 0.00025 -0.35594 -0.53516 -0.29338 -0.31959 43 1PY 0.00297 -0.17315 -0.34067 0.03725 -0.15515 44 1PZ -0.00135 -0.13112 -0.30602 -0.10577 0.01025 45 18 O 1S 0.00553 0.01799 -0.02271 -0.03590 -0.01372 46 1PX -0.01413 -0.00381 -0.01720 -0.04439 -0.00265 47 1PY 0.01184 -0.05649 -0.01805 0.06149 -0.00778 48 1PZ -0.00578 -0.00243 -0.01869 -0.03005 -0.01096 49 19 C 1S -0.00189 0.00661 0.02614 0.05329 0.00864 50 1PX 0.00467 -0.00039 -0.00243 -0.03289 0.00264 51 1PY 0.00409 0.04217 -0.03071 -0.02123 -0.03080 52 1PZ -0.00017 0.00029 -0.00531 -0.02961 0.00180 53 20 H 1S 0.61357 0.00609 -0.00357 -0.00253 0.00287 54 21 H 1S -0.00181 0.01921 -0.02933 0.00861 0.02213 55 22 H 1S 0.00141 0.02368 0.02995 0.00320 0.01873 56 23 H 1S 0.00115 0.01104 0.02117 -0.00007 0.00631 21 22 23 24 25 21 6 H 1S 0.86896 22 7 C 1S -0.02986 1.11508 23 1PX -0.02070 -0.07704 0.80479 24 1PY -0.01170 0.02217 0.07975 0.96360 25 1PZ -0.01777 -0.07472 -0.07122 0.06160 1.02042 26 8 H 1S -0.00857 0.53752 -0.03496 -0.28858 -0.76278 27 9 H 1S -0.00607 -0.00414 0.02733 -0.01306 -0.00021 28 10 H 1S -0.00294 0.04007 0.00059 0.05823 0.00590 29 11 C 1S 0.00202 -0.01689 -0.01059 0.01245 0.00052 30 1PX 0.00162 -0.02908 -0.01614 0.02923 -0.03291 31 1PY 0.00091 0.00683 0.00013 -0.00022 -0.00309 32 1PZ 0.00276 0.01335 -0.00347 -0.00846 -0.00201 33 12 H 1S -0.00089 -0.01172 0.00441 0.00738 -0.01045 34 13 H 1S 0.00576 0.04388 -0.03428 -0.02682 0.03450 35 14 C 1S -0.00432 -0.01707 0.01509 -0.00184 -0.01037 36 1PX 0.00139 -0.01293 0.01401 -0.00498 -0.00857 37 1PY -0.00185 0.00720 -0.00510 -0.00466 0.00952 38 1PZ -0.00532 -0.00712 0.00970 -0.00527 -0.00509 39 15 H 1S 0.01866 0.00350 -0.00714 -0.00021 0.00355 40 16 H 1S 0.00117 0.00196 -0.00566 0.00286 -0.00187 41 17 O 1S 0.00276 0.01491 -0.02320 0.03514 -0.01040 42 1PX -0.01914 -0.01633 -0.03965 0.04098 -0.01139 43 1PY 0.03460 0.07043 0.04786 0.04471 0.02692 44 1PZ 0.07710 -0.00651 -0.03180 0.03441 -0.01395 45 18 O 1S 0.01826 0.07888 0.25694 -0.10442 0.11593 46 1PX -0.03280 -0.35159 -0.55716 0.24687 -0.30842 47 1PY 0.01951 0.14908 0.30616 0.04498 0.13263 48 1PZ 0.00100 -0.12078 -0.27824 0.07118 0.01555 49 19 C 1S 0.03520 0.01421 0.04179 -0.05806 0.01282 50 1PX -0.03904 0.00478 0.00167 0.03385 0.00652 51 1PY 0.06756 -0.04959 0.05718 -0.06439 0.04003 52 1PZ -0.02321 -0.00286 -0.00197 0.03045 0.00139 53 20 H 1S 0.00441 0.01909 -0.02949 -0.01118 0.02141 54 21 H 1S -0.00960 0.00594 -0.00383 0.00210 0.00285 55 22 H 1S 0.00088 0.03703 0.05299 -0.01034 0.03195 56 23 H 1S -0.00656 0.01687 0.03243 0.00136 0.00808 26 27 28 29 30 26 8 H 1S 0.86674 27 9 H 1S -0.00397 0.85989 28 10 H 1S -0.00652 0.00586 0.85831 29 11 C 1S -0.00355 -0.01000 0.03618 1.09132 30 1PX 0.00222 -0.00928 0.00299 -0.03784 1.04764 31 1PY 0.00179 -0.00420 0.06077 -0.03025 0.03257 32 1PZ -0.00518 -0.00479 0.00293 -0.01820 -0.05102 33 12 H 1S 0.01886 -0.00348 -0.00555 0.50762 -0.06964 34 13 H 1S 0.00103 -0.00381 -0.00500 0.50750 -0.62577 35 14 C 1S 0.00265 0.03597 -0.01073 0.20545 0.00439 36 1PX 0.00278 0.00674 -0.01049 0.03303 0.09159 37 1PY -0.00049 -0.06049 0.00422 -0.44142 0.02911 38 1PZ 0.00293 0.00067 -0.00486 0.00180 0.01500 39 15 H 1S -0.00075 -0.00559 -0.00351 -0.00739 -0.00997 40 16 H 1S 0.00551 -0.00490 -0.00355 -0.00341 -0.00042 41 17 O 1S 0.01318 0.00272 -0.00325 -0.00142 -0.00312 42 1PX -0.02865 0.00883 0.01306 -0.00966 -0.00942 43 1PY -0.03162 0.00556 0.00513 0.00008 0.00423 44 1PZ -0.00012 0.00661 0.00880 -0.00232 -0.00413 45 18 O 1S -0.00911 -0.00572 0.00235 0.01349 0.02491 46 1PX -0.01480 0.01170 0.00885 -0.03652 -0.06061 47 1PY -0.03775 -0.00735 -0.00832 0.01437 0.02759 48 1PZ 0.06754 0.00669 0.00560 -0.00194 0.00160 49 19 C 1S 0.03585 -0.00346 -0.00354 -0.00091 -0.00285 50 1PX -0.03914 0.00234 0.00211 0.00414 0.00775 51 1PY -0.05781 -0.01288 0.00627 0.00955 0.02080 52 1PZ -0.02520 0.00183 0.00218 0.00307 0.00680 53 20 H 1S -0.00943 -0.00960 -0.01132 0.01886 0.03339 54 21 H 1S 0.00461 -0.01152 -0.00955 0.00665 0.00523 55 22 H 1S 0.00139 -0.00103 -0.00069 0.00542 0.00917 56 23 H 1S -0.00929 0.00085 0.00043 0.00126 0.00133 31 32 33 34 35 31 1PY 1.01068 32 1PZ 0.00460 1.12288 33 12 H 1S -0.26758 -0.79797 0.86709 34 13 H 1S -0.30983 0.47279 0.01458 0.85487 35 14 C 1S 0.44174 0.01838 -0.00712 -0.00286 1.09152 36 1PX 0.02384 0.01490 -0.01015 -0.00011 -0.03793 37 1PY -0.74387 -0.01420 0.00776 0.00308 0.03012 38 1PZ -0.01568 0.07280 0.00371 -0.00712 -0.01661 39 15 H 1S -0.00862 0.00297 -0.02364 0.04065 0.50774 40 16 H 1S -0.00306 -0.00729 0.04073 -0.02386 0.50717 41 17 O 1S 0.00070 -0.00149 0.00121 0.00201 0.01082 42 1PX -0.00194 -0.00222 -0.00403 -0.00110 -0.03748 43 1PY -0.00259 0.00074 -0.00138 -0.00324 -0.01571 44 1PZ 0.00275 -0.00016 -0.00094 0.00074 -0.00332 45 18 O 1S -0.00591 0.00452 0.00172 -0.00559 -0.00162 46 1PX 0.01880 -0.01619 -0.00683 0.01766 -0.00824 47 1PY -0.00874 0.00350 0.00262 -0.00816 0.00263 48 1PZ -0.00056 0.00299 0.00059 -0.00470 -0.00171 49 19 C 1S 0.00114 0.00068 -0.00031 0.00201 -0.00134 50 1PX -0.00256 0.00065 0.00121 -0.00342 0.00394 51 1PY -0.00434 0.00279 0.00083 -0.00828 -0.00842 52 1PZ -0.00195 0.00049 0.00085 -0.00317 0.00204 53 20 H 1S -0.00896 0.01536 -0.00857 0.00671 0.00651 54 21 H 1S 0.00329 0.00197 0.00453 0.00141 0.01908 55 22 H 1S -0.00277 0.00243 0.00128 -0.00248 0.00393 56 23 H 1S -0.00071 0.00018 -0.00003 0.00055 0.00108 36 37 38 39 40 36 1PX 1.05493 37 1PY -0.02644 1.00471 38 1PZ -0.04957 -0.01189 1.12372 39 15 H 1S -0.08822 0.29202 -0.78727 0.86620 40 16 H 1S -0.64428 0.25058 0.48366 0.01464 0.85572 41 17 O 1S 0.01924 0.00554 0.00385 0.00131 -0.00365 42 1PX -0.05913 -0.02232 -0.01793 -0.00714 0.01737 43 1PY -0.02967 -0.01134 -0.00466 -0.00265 0.00928 44 1PZ 0.00005 0.00002 0.00283 0.00052 -0.00479 45 18 O 1S -0.00397 -0.00107 -0.00166 0.00139 0.00273 46 1PX -0.00686 0.00208 -0.00169 -0.00376 -0.00205 47 1PY 0.00132 -0.00058 0.00019 0.00170 0.00146 48 1PZ -0.00298 -0.00249 -0.00011 -0.00078 0.00064 49 19 C 1S -0.00366 -0.00170 0.00038 -0.00028 0.00227 50 1PX 0.00764 0.00270 0.00049 0.00118 -0.00351 51 1PY -0.01861 -0.00488 -0.00234 -0.00064 0.00863 52 1PZ 0.00457 0.00171 -0.00010 0.00101 -0.00252 53 20 H 1S 0.00515 -0.00316 0.00167 0.00457 0.00139 54 21 H 1S 0.03300 0.01061 0.01593 -0.00864 0.00686 55 22 H 1S 0.00582 0.00192 0.00173 0.00103 -0.00113 56 23 H 1S 0.00148 0.00085 0.00019 0.00016 0.00002 41 42 43 44 45 41 17 O 1S 1.90788 42 1PX 0.12406 1.38498 43 1PY 0.19688 -0.01740 1.35129 44 1PZ 0.03580 -0.27194 0.05534 1.83516 45 18 O 1S 0.02031 0.03936 -0.02107 0.03423 1.85143 46 1PX 0.02777 -0.02682 -0.02890 0.00133 0.09247 47 1PY -0.01269 -0.00484 0.16385 0.00618 -0.25337 48 1PZ 0.02684 0.00961 -0.03726 0.00797 -0.01268 49 19 C 1S 0.03065 0.14448 -0.31298 0.09242 0.06688 50 1PX -0.07594 -0.10260 0.39461 -0.11138 -0.12756 51 1PY 0.15929 0.30802 -0.53783 0.23151 -0.25783 52 1PZ -0.04927 -0.11089 0.26622 -0.00683 -0.10180 53 20 H 1S 0.00026 -0.00022 0.00020 -0.00122 0.00239 54 21 H 1S 0.00239 -0.00158 -0.00347 -0.00458 0.00032 55 22 H 1S -0.00107 -0.02364 0.04806 0.03355 -0.00170 56 23 H 1S 0.00242 0.01534 0.04851 -0.05769 0.01009 46 47 48 49 50 46 1PX 1.39690 47 1PY 0.00015 1.38505 48 1PZ -0.26749 -0.10335 1.81379 49 19 C 1S 0.16686 0.37129 0.13161 1.12804 50 1PX -0.06484 -0.44243 -0.14679 0.09246 0.94427 51 1PY -0.31303 -0.38359 -0.29686 0.01756 0.01338 52 1PZ -0.14228 -0.34249 -0.00547 0.07021 -0.11486 53 20 H 1S -0.00237 0.00320 -0.00422 0.00063 -0.00239 54 21 H 1S 0.00001 0.00004 -0.00091 0.00086 -0.00224 55 22 H 1S -0.03103 -0.05672 0.06163 0.56479 0.73291 56 23 H 1S 0.04212 -0.03600 -0.08816 0.56712 -0.08969 51 52 53 54 55 51 1PY 0.67121 52 1PZ -0.00354 1.02014 53 20 H 1S -0.00007 -0.00221 0.85812 54 21 H 1S 0.00128 -0.00156 0.00256 0.85915 55 22 H 1S 0.02675 -0.32791 0.00022 -0.00007 0.87834 56 23 H 1S -0.00962 0.79725 0.00534 0.00390 -0.03445 56 56 23 H 1S 0.88154 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15864 2 1PX 0.00000 0.99388 3 1PY 0.00000 0.00000 0.98149 4 1PZ 0.00000 0.00000 0.00000 1.00569 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09377 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96391 7 1PY 0.00000 1.08552 8 1PZ 0.00000 0.00000 0.98396 9 3 C 1S 0.00000 0.00000 0.00000 1.09305 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96321 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08393 12 1PZ 0.00000 0.98562 13 4 C 1S 0.00000 0.00000 1.15654 14 1PX 0.00000 0.00000 0.00000 1.02424 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98735 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00258 17 5 C 1S 0.00000 1.10667 18 1PX 0.00000 0.00000 0.84300 19 1PY 0.00000 0.00000 0.00000 0.94921 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02140 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.86896 22 7 C 1S 0.00000 1.11508 23 1PX 0.00000 0.00000 0.80479 24 1PY 0.00000 0.00000 0.00000 0.96360 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.02042 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86674 27 9 H 1S 0.00000 0.85989 28 10 H 1S 0.00000 0.00000 0.85831 29 11 C 1S 0.00000 0.00000 0.00000 1.09132 30 1PX 0.00000 0.00000 0.00000 0.00000 1.04764 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.01068 32 1PZ 0.00000 1.12288 33 12 H 1S 0.00000 0.00000 0.86709 34 13 H 1S 0.00000 0.00000 0.00000 0.85487 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.09152 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.05493 37 1PY 0.00000 1.00471 38 1PZ 0.00000 0.00000 1.12372 39 15 H 1S 0.00000 0.00000 0.00000 0.86620 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85572 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.90788 42 1PX 0.00000 1.38498 43 1PY 0.00000 0.00000 1.35129 44 1PZ 0.00000 0.00000 0.00000 1.83516 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85143 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.39690 47 1PY 0.00000 1.38505 48 1PZ 0.00000 0.00000 1.81379 49 19 C 1S 0.00000 0.00000 0.00000 1.12804 50 1PX 0.00000 0.00000 0.00000 0.00000 0.94427 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.67121 52 1PZ 0.00000 1.02014 53 20 H 1S 0.00000 0.00000 0.85812 54 21 H 1S 0.00000 0.00000 0.00000 0.85915 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87834 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.88154 Gross orbital populations: 1 1 1 C 1S 1.15864 2 1PX 0.99388 3 1PY 0.98149 4 1PZ 1.00569 5 2 C 1S 1.09377 6 1PX 0.96391 7 1PY 1.08552 8 1PZ 0.98396 9 3 C 1S 1.09305 10 1PX 0.96321 11 1PY 1.08393 12 1PZ 0.98562 13 4 C 1S 1.15654 14 1PX 1.02424 15 1PY 0.98735 16 1PZ 1.00258 17 5 C 1S 1.10667 18 1PX 0.84300 19 1PY 0.94921 20 1PZ 1.02140 21 6 H 1S 0.86896 22 7 C 1S 1.11508 23 1PX 0.80479 24 1PY 0.96360 25 1PZ 1.02042 26 8 H 1S 0.86674 27 9 H 1S 0.85989 28 10 H 1S 0.85831 29 11 C 1S 1.09132 30 1PX 1.04764 31 1PY 1.01068 32 1PZ 1.12288 33 12 H 1S 0.86709 34 13 H 1S 0.85487 35 14 C 1S 1.09152 36 1PX 1.05493 37 1PY 1.00471 38 1PZ 1.12372 39 15 H 1S 0.86620 40 16 H 1S 0.85572 41 17 O 1S 1.90788 42 1PX 1.38498 43 1PY 1.35129 44 1PZ 1.83516 45 18 O 1S 1.85143 46 1PX 1.39690 47 1PY 1.38505 48 1PZ 1.81379 49 19 C 1S 1.12804 50 1PX 0.94427 51 1PY 0.67121 52 1PZ 1.02014 53 20 H 1S 0.85812 54 21 H 1S 0.85915 55 22 H 1S 0.87834 56 23 H 1S 0.88154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139695 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127150 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125802 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170713 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.920281 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868956 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 3.903887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866740 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.272526 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 C 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 H 0.854866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.274881 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866204 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855722 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.479307 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.447175 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.763650 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858123 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859150 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.878344 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.881538 Mulliken charges: 1 1 C -0.139695 2 C -0.127150 3 C -0.125802 4 C -0.170713 5 C 0.079719 6 H 0.131044 7 C 0.096113 8 H 0.133260 9 H 0.140108 10 H 0.141692 11 C -0.272526 12 H 0.132910 13 H 0.145134 14 C -0.274881 15 H 0.133796 16 H 0.144278 17 O -0.479307 18 O -0.447175 19 C 0.236350 20 H 0.141877 21 H 0.140850 22 H 0.121656 23 H 0.118462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001155 2 C 0.014541 3 C 0.014306 4 C -0.028835 5 C 0.210763 7 C 0.229373 11 C 0.005519 14 C 0.003192 17 O -0.479307 18 O -0.447175 19 C 0.476468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7264 Y= -0.6212 Z= -0.2487 Tot= 1.8515 N-N= 3.862911593784D+02 E-N=-6.966254434147D+02 KE=-3.748086050382D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156407 -1.098507 2 O -1.101941 -1.034532 3 O -1.036481 -0.903654 4 O -0.966177 -0.970342 5 O -0.942832 -0.934480 6 O -0.916812 -0.959360 7 O -0.874625 -0.828665 8 O -0.788159 -0.760467 9 O -0.762461 -0.780953 10 O -0.753917 -0.796811 11 O -0.661331 -0.661441 12 O -0.632555 -0.605601 13 O -0.622093 -0.595155 14 O -0.615223 -0.584292 15 O -0.584091 -0.553111 16 O -0.555080 -0.549679 17 O -0.548296 -0.526889 18 O -0.514641 -0.482505 19 O -0.509529 -0.471918 20 O -0.501632 -0.517079 21 O -0.487589 -0.446719 22 O -0.480777 -0.483867 23 O -0.478703 -0.470954 24 O -0.459292 -0.434826 25 O -0.442594 -0.445443 26 O -0.419591 -0.435997 27 O -0.405071 -0.433661 28 O -0.375826 -0.303520 29 O -0.364970 -0.287731 30 O -0.330101 -0.382271 31 V 0.020869 -0.308755 32 V 0.041337 -0.209836 33 V 0.070830 -0.169415 34 V 0.103718 -0.158151 35 V 0.127192 -0.218506 36 V 0.129667 -0.228033 37 V 0.138985 -0.198802 38 V 0.140896 -0.206599 39 V 0.148433 -0.214681 40 V 0.151661 -0.181186 41 V 0.159580 -0.242041 42 V 0.161015 -0.174500 43 V 0.170745 -0.221905 44 V 0.184679 -0.263154 45 V 0.188075 -0.278412 46 V 0.190637 -0.263987 47 V 0.192789 -0.244324 48 V 0.196837 -0.259311 49 V 0.200982 -0.263196 50 V 0.209814 -0.277778 51 V 0.212147 -0.248944 52 V 0.219511 -0.263390 53 V 0.222280 -0.268729 54 V 0.224932 -0.273646 55 V 0.231837 -0.257321 56 V 0.237616 -0.236065 Total kinetic energy from orbitals=-3.748086050382D+01 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 -0.035712252 0.139253567 0.001792901 2 6 -0.027658389 -0.031577830 0.004776958 3 6 -0.042283978 0.007164229 0.004021815 4 6 0.060952170 -0.129843502 0.001258361 5 6 0.018061696 -0.017006506 -0.009757417 6 1 -0.001776615 -0.003079841 -0.004957547 7 6 0.012418195 0.020795404 0.007711582 8 1 -0.004251187 0.002223714 -0.006311872 9 1 0.000411942 -0.002396524 -0.001219864 10 1 -0.001163327 0.002200656 -0.001482493 11 6 0.005970412 0.011781608 0.013616594 12 1 -0.005845458 -0.003125114 0.002701707 13 1 0.004660495 0.000551768 -0.005027442 14 6 0.011680299 -0.005479043 0.014125593 15 1 -0.006535510 -0.001378025 0.002601665 16 1 0.004042677 0.002632002 -0.004940930 17 8 -0.052426714 0.072847417 -0.031059968 18 8 0.010547303 -0.016851036 -0.008212674 19 6 0.029757884 -0.037737132 0.016749372 20 1 0.006721038 -0.001757283 -0.000162525 21 1 0.003823943 0.005433690 -0.000340039 22 1 0.014986950 -0.002310924 -0.007607762 23 1 -0.006381573 -0.012341295 0.011723986 ------------------------------------------------------------------- Cartesian Forces: Max 0.139253567 RMS 0.029504710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122565312 RMS 0.013574519 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00430 0.00441 0.00497 0.00762 0.01014 Eigenvalues --- 0.01323 0.02105 0.02951 0.03200 0.03864 Eigenvalues --- 0.04521 0.04575 0.04679 0.04923 0.04974 Eigenvalues --- 0.05105 0.05199 0.05466 0.06550 0.06751 Eigenvalues --- 0.07161 0.07776 0.07900 0.07901 0.08200 Eigenvalues --- 0.08450 0.09081 0.09674 0.09978 0.10528 Eigenvalues --- 0.11812 0.12200 0.12371 0.16000 0.16000 Eigenvalues --- 0.16331 0.18445 0.19533 0.21732 0.25073 Eigenvalues --- 0.25779 0.26179 0.27242 0.27620 0.29329 Eigenvalues --- 0.29774 0.29836 0.29928 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38373 0.39713 0.41352 RFO step: Lambda=-8.89768132D-02 EMin= 4.29807621D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.03187521 RMS(Int)= 0.00069974 Iteration 2 RMS(Cart)= 0.00088338 RMS(Int)= 0.00014724 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00014724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00981 0.00000 -0.02121 -0.02110 2.86307 R2 2.87795 -0.12257 0.00000 -0.20739 -0.20709 2.67087 R3 2.02201 -0.00664 0.00000 -0.00870 -0.00870 2.01331 R4 2.88417 0.01638 0.00000 0.02898 0.02898 2.91315 R5 2.11840 -0.00247 0.00000 -0.00369 -0.00369 2.11471 R6 2.88414 0.01320 0.00000 0.02324 0.02319 2.90733 R7 2.88416 -0.00952 0.00000 -0.02100 -0.02089 2.86327 R8 2.88416 0.01564 0.00000 0.02773 0.02765 2.91181 R9 2.11842 -0.00239 0.00000 -0.00358 -0.00358 2.11484 R10 2.88415 0.01261 0.00000 0.02238 0.02231 2.90646 R11 2.02201 -0.00695 0.00000 -0.00909 -0.00909 2.01291 R12 2.11616 -0.00170 0.00000 -0.00253 -0.00253 2.11362 R13 2.87795 0.00001 0.00000 0.01030 0.01037 2.88832 R14 2.70231 -0.00125 0.00000 -0.00130 -0.00105 2.70126 R15 2.11614 -0.00173 0.00000 -0.00258 -0.00258 2.11356 R16 2.70231 0.00648 0.00000 0.00789 0.00776 2.71007 R17 2.11617 -0.00645 0.00000 -0.00962 -0.00962 2.10654 R18 2.11615 -0.00658 0.00000 -0.00981 -0.00981 2.10634 R19 2.87796 0.00712 0.00000 0.01879 0.01861 2.89657 R20 2.11616 -0.00649 0.00000 -0.00968 -0.00968 2.10648 R21 2.11615 -0.00658 0.00000 -0.00981 -0.00981 2.10634 R22 3.13836 -0.07640 0.00000 -0.16015 -0.16021 2.97815 R23 2.68769 -0.00044 0.00000 -0.00072 -0.00098 2.68670 R24 2.02201 0.01003 0.00000 0.01313 0.01313 2.03513 R25 2.02201 0.01132 0.00000 0.01481 0.01481 2.03682 A1 1.91767 0.01872 0.00000 0.03622 0.03642 1.95409 A2 2.18276 -0.00937 0.00000 -0.01813 -0.01823 2.16452 A3 2.18276 -0.00935 0.00000 -0.01809 -0.01819 2.16457 A4 1.90352 -0.00513 0.00000 -0.00493 -0.00506 1.89846 A5 1.91765 0.00933 0.00000 0.01320 0.01331 1.93096 A6 1.90361 -0.00831 0.00000 -0.01335 -0.01337 1.89024 A7 1.91767 -0.00407 0.00000 -0.00373 -0.00374 1.91393 A8 1.90352 0.00978 0.00000 0.00386 0.00393 1.90745 A9 1.91767 -0.00165 0.00000 0.00475 0.00469 1.92236 A10 1.90353 -0.00521 0.00000 -0.00464 -0.00483 1.89870 A11 1.91767 0.00906 0.00000 0.01263 0.01275 1.93042 A12 1.90355 -0.00798 0.00000 -0.01247 -0.01247 1.89108 A13 1.91768 -0.00362 0.00000 -0.00214 -0.00211 1.91557 A14 1.90358 0.00922 0.00000 0.00118 0.00123 1.90481 A15 1.91763 -0.00153 0.00000 0.00520 0.00514 1.92278 A16 1.91766 0.01882 0.00000 0.03611 0.03630 1.95396 A17 2.18276 -0.00934 0.00000 -0.01789 -0.01800 2.16477 A18 2.18276 -0.00947 0.00000 -0.01821 -0.01831 2.16445 A19 1.91064 0.00203 0.00000 0.01000 0.01009 1.92073 A20 1.91766 -0.00780 0.00000 -0.01248 -0.01263 1.90503 A21 1.91071 0.01132 0.00000 0.01760 0.01729 1.92800 A22 1.92430 0.00962 0.00000 0.01793 0.01790 1.94220 A23 1.87568 -0.00269 0.00000 -0.00716 -0.00727 1.86841 A24 1.92435 -0.01217 0.00000 -0.02539 -0.02504 1.89931 A25 1.91767 -0.00628 0.00000 -0.00785 -0.00796 1.90971 A26 1.91071 0.00162 0.00000 0.01065 0.01062 1.92133 A27 1.91063 0.01345 0.00000 0.02134 0.02104 1.93167 A28 1.92436 0.01130 0.00000 0.02297 0.02289 1.94724 A29 1.92431 -0.01685 0.00000 -0.03876 -0.03858 1.88573 A30 1.87566 -0.00296 0.00000 -0.00791 -0.00795 1.86770 A31 1.91065 0.00306 0.00000 0.00817 0.00822 1.91887 A32 1.91069 0.00246 0.00000 0.00051 0.00045 1.91114 A33 1.91766 -0.00818 0.00000 -0.01143 -0.01153 1.90613 A34 1.87565 -0.00271 0.00000 -0.00625 -0.00624 1.86940 A35 1.92434 0.00870 0.00000 0.01440 0.01450 1.93884 A36 1.92436 -0.00312 0.00000 -0.00514 -0.00522 1.91914 A37 1.91767 -0.00775 0.00000 -0.01064 -0.01072 1.90695 A38 1.91068 0.00285 0.00000 0.00765 0.00768 1.91836 A39 1.91069 0.00242 0.00000 0.00067 0.00062 1.91130 A40 1.92436 0.00852 0.00000 0.01430 0.01441 1.93877 A41 1.92433 -0.00321 0.00000 -0.00548 -0.00556 1.91877 A42 1.87561 -0.00265 0.00000 -0.00629 -0.00627 1.86933 A43 1.76832 0.02514 0.00000 0.05126 0.05163 1.81995 A44 1.87599 0.00863 0.00000 0.02139 0.02087 1.89686 A45 1.90171 -0.00409 0.00000 -0.00847 -0.00878 1.89293 A46 1.91241 -0.00725 0.00000 -0.02565 -0.02555 1.88686 A47 1.91241 -0.01002 0.00000 -0.02793 -0.02806 1.88435 A48 1.91241 0.00488 0.00000 0.00913 0.00893 1.92134 A49 1.91241 0.00560 0.00000 0.01740 0.01711 1.92952 A50 1.91242 0.01078 0.00000 0.03523 0.03474 1.94716 D1 -1.03920 -0.00062 0.00000 0.00570 0.00573 -1.03348 D2 3.14105 0.00185 0.00000 0.00525 0.00533 -3.13681 D3 1.03806 0.00332 0.00000 -0.00037 -0.00017 1.03788 D4 2.10239 -0.00199 0.00000 0.00189 0.00184 2.10423 D5 -0.00055 0.00047 0.00000 0.00144 0.00144 0.00089 D6 -2.10353 0.00194 0.00000 -0.00418 -0.00406 -2.10760 D7 0.00091 -0.00023 0.00000 -0.00076 -0.00077 0.00014 D8 -3.14068 -0.00153 0.00000 -0.00404 -0.00413 3.13837 D9 -3.14068 0.00114 0.00000 0.00305 0.00312 -3.13756 D10 0.00091 -0.00015 0.00000 -0.00023 -0.00024 0.00067 D11 -3.12947 -0.00642 0.00000 -0.01144 -0.01156 -3.14103 D12 1.03812 -0.01467 0.00000 -0.03209 -0.03210 1.00602 D13 -1.07758 -0.00189 0.00000 -0.00400 -0.00406 -1.08163 D14 -1.02655 -0.00066 0.00000 -0.00060 -0.00067 -1.02722 D15 3.14104 -0.00891 0.00000 -0.02125 -0.02121 3.11983 D16 1.02534 0.00388 0.00000 0.00685 0.00684 1.03218 D17 1.07640 0.00091 0.00000 0.00535 0.00524 1.08164 D18 -1.03920 -0.00734 0.00000 -0.01531 -0.01530 -1.05450 D19 3.12829 0.00544 0.00000 0.01279 0.01274 3.14104 D20 -1.03907 0.01298 0.00000 0.02943 0.02956 -1.00951 D21 3.12841 0.00552 0.00000 0.01359 0.01366 -3.14111 D22 1.07660 0.00565 0.00000 0.01635 0.01641 1.09301 D23 1.03819 0.00763 0.00000 0.01789 0.01796 1.05615 D24 -1.07751 0.00017 0.00000 0.00205 0.00205 -1.07545 D25 -3.12932 0.00030 0.00000 0.00481 0.00480 -3.12452 D26 3.14114 0.00771 0.00000 0.01863 0.01872 -3.12332 D27 1.02544 0.00025 0.00000 0.00279 0.00282 1.02826 D28 -1.02637 0.00039 0.00000 0.00555 0.00556 -1.02080 D29 1.03811 0.00008 0.00000 -0.00777 -0.00783 1.03028 D30 -2.10348 0.00137 0.00000 -0.00449 -0.00447 -2.10795 D31 3.14108 -0.00206 0.00000 -0.00553 -0.00563 3.13545 D32 -0.00051 -0.00076 0.00000 -0.00225 -0.00226 -0.00278 D33 -1.03919 -0.00334 0.00000 0.00084 0.00066 -1.03854 D34 2.10240 -0.00204 0.00000 0.00412 0.00402 2.10642 D35 -1.03920 0.01633 0.00000 0.03826 0.03834 -1.00086 D36 3.12827 0.00528 0.00000 0.00802 0.00815 3.13642 D37 1.07641 0.00007 0.00000 -0.00107 -0.00115 1.07526 D38 3.14103 0.01067 0.00000 0.02695 0.02699 -3.11516 D39 1.02531 -0.00037 0.00000 -0.00329 -0.00319 1.02212 D40 -1.02654 -0.00558 0.00000 -0.01238 -0.01249 -1.03904 D41 1.03808 0.00903 0.00000 0.02114 0.02121 1.05930 D42 -1.07764 -0.00202 0.00000 -0.00910 -0.00897 -1.08661 D43 -3.12949 -0.00723 0.00000 -0.01819 -0.01827 3.13542 D44 -3.12936 -0.00565 0.00000 -0.01394 -0.01402 3.13981 D45 -1.07751 -0.00571 0.00000 -0.01645 -0.01651 -1.09403 D46 1.03819 -0.01318 0.00000 -0.02973 -0.02985 1.00833 D47 1.07656 -0.00008 0.00000 -0.00170 -0.00168 1.07488 D48 3.12840 -0.00014 0.00000 -0.00421 -0.00418 3.12422 D49 -1.03909 -0.00761 0.00000 -0.01748 -0.01752 -1.05661 D50 -1.02642 -0.00043 0.00000 -0.00300 -0.00302 -1.02945 D51 1.02542 -0.00050 0.00000 -0.00551 -0.00552 1.01990 D52 3.14112 -0.00797 0.00000 -0.01879 -0.01886 3.12226 D53 0.00090 -0.00095 0.00000 -0.00384 -0.00385 -0.00295 D54 2.10841 0.00426 0.00000 0.01905 0.01908 2.12749 D55 -2.10647 -0.00284 0.00000 -0.00050 -0.00083 -2.10730 D56 -2.10647 -0.00459 0.00000 -0.01971 -0.01966 -2.12613 D57 0.00104 0.00062 0.00000 0.00318 0.00327 0.00430 D58 2.06934 -0.00648 0.00000 -0.01637 -0.01664 2.05270 D59 2.10839 0.00031 0.00000 -0.00625 -0.00604 2.10236 D60 -2.06728 0.00552 0.00000 0.01664 0.01689 -2.05039 D61 0.00102 -0.00158 0.00000 -0.00292 -0.00302 -0.00200 D62 1.98537 -0.00955 0.00000 -0.02200 -0.02224 1.96313 D63 -2.22414 -0.00241 0.00000 -0.00441 -0.00472 -2.22886 D64 -0.12628 0.00057 0.00000 -0.00173 -0.00169 -0.12797 D65 -1.96149 0.00769 0.00000 0.01916 0.01946 -1.94202 D66 0.15010 -0.00214 0.00000 -0.00144 -0.00155 0.14855 D67 2.24799 0.00001 0.00000 -0.00084 -0.00042 2.24757 D68 0.00078 0.00007 0.00000 0.00017 0.00018 0.00096 D69 2.10825 0.00408 0.00000 0.01198 0.01199 2.12025 D70 -2.10668 0.00411 0.00000 0.00970 0.00969 -2.09698 D71 -2.10662 -0.00402 0.00000 -0.01184 -0.01184 -2.11846 D72 0.00085 -0.00001 0.00000 -0.00002 -0.00002 0.00083 D73 2.06910 0.00001 0.00000 -0.00231 -0.00232 2.06678 D74 2.10826 -0.00414 0.00000 -0.00986 -0.00985 2.09841 D75 -2.06745 -0.00013 0.00000 0.00195 0.00197 -2.06549 D76 0.00080 -0.00011 0.00000 -0.00033 -0.00033 0.00047 D77 0.22156 -0.00190 0.00000 0.00077 0.00059 0.22215 D78 2.31376 -0.00279 0.00000 -0.00865 -0.00867 2.30509 D79 -1.87064 -0.00023 0.00000 0.00147 0.00151 -1.86913 D80 -0.22728 0.00158 0.00000 -0.00206 -0.00171 -0.22899 D81 -2.31948 0.00998 0.00000 0.02888 0.02934 -2.29014 D82 1.86492 -0.00976 0.00000 -0.03082 -0.03109 1.83383 Item Value Threshold Converged? Maximum Force 0.122565 0.000450 NO RMS Force 0.013575 0.000300 NO Maximum Displacement 0.158912 0.001800 NO RMS Displacement 0.032331 0.001200 NO Predicted change in Energy=-4.215661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439320 0.224183 0.009088 2 6 0 0.074551 0.165789 -0.005701 3 6 0 -0.785697 2.562414 0.014765 4 6 0 -1.916880 1.554369 0.020561 5 6 0 0.587124 0.899658 -1.260749 6 1 0 1.704708 0.868899 -1.293297 7 6 0 0.072014 2.338596 -1.245590 8 1 0 0.912117 3.076375 -1.274450 9 1 0 -1.188576 3.606501 0.017610 10 1 0 0.428168 -0.895840 -0.019598 11 6 0 0.080845 2.325030 1.263081 12 1 0 0.924522 3.053307 1.284379 13 1 0 -0.529182 2.503024 2.178818 14 6 0 0.597991 0.882156 1.251192 15 1 0 1.712256 0.855419 1.267135 16 1 0 0.244096 0.344049 2.160915 17 8 0 0.115337 0.253372 -2.445251 18 8 0 -0.707580 2.543866 -2.431656 19 6 0 -0.882437 1.292726 -3.083902 20 1 0 -2.949119 1.817122 0.028961 21 1 0 -2.069001 -0.635219 0.007219 22 1 0 -0.645352 1.384880 -4.130378 23 1 0 -1.884905 0.925548 -2.935664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515069 0.000000 3 C 2.427876 2.546421 0.000000 4 C 1.413362 2.427889 1.515177 0.000000 5 C 2.485001 1.541571 2.505261 2.887982 0.000000 6 H 3.463637 2.193098 3.283465 3.913054 1.118481 7 C 2.886016 2.501683 1.540863 2.484723 1.528434 8 H 3.913020 3.283710 2.192899 3.463636 2.200887 9 H 3.391610 3.665315 1.119123 2.177540 3.480562 10 H 2.177793 1.119059 3.665265 3.391812 2.188501 11 C 2.880444 2.504430 1.538031 2.475617 2.942401 12 H 3.901033 3.274831 2.185805 3.452190 3.351078 13 H 3.275545 3.255654 2.180012 2.735640 3.955698 14 C 2.475154 1.538490 2.503320 2.879392 2.512026 15 H 3.451604 2.185813 3.274452 3.900398 2.767323 16 H 2.734706 2.180538 3.253855 3.273501 3.483411 17 O 2.905442 2.441463 3.492166 3.450033 1.429445 18 O 3.445810 3.486007 2.447738 2.907727 2.398062 19 C 3.319411 3.414840 3.350105 3.282714 2.374446 20 H 2.194845 3.445386 2.288243 1.065188 3.874288 21 H 1.065398 2.288361 3.445545 2.194907 3.319426 22 H 4.371817 4.360895 4.311438 4.344629 3.160570 23 H 3.059742 3.605743 3.548608 3.022532 2.986124 6 7 8 9 10 6 H 0.000000 7 C 2.197266 0.000000 8 H 2.345529 1.118447 0.000000 9 H 4.193332 2.189142 2.522571 0.000000 10 H 2.523126 3.477279 4.193727 4.783964 0.000000 11 C 3.360404 2.508723 2.773913 2.191985 3.484235 12 H 3.467671 2.763752 2.558963 2.525057 4.188374 13 H 4.440294 3.480667 3.785648 2.514614 4.159546 14 C 2.774784 2.937991 3.360378 3.483619 2.192035 15 H 2.560478 3.347236 3.468792 4.188627 2.524177 16 H 3.786876 3.951215 4.439998 4.158112 2.515123 17 O 2.057177 2.406081 3.158320 4.359971 2.702285 18 O 3.149685 1.434105 2.060610 2.712831 4.351957 19 C 3.174778 2.320390 3.110618 3.881578 3.987162 20 H 4.930071 3.320189 4.265412 2.510282 4.332272 21 H 4.265512 3.872602 4.930078 4.332140 2.510875 22 H 3.719953 3.121889 3.666496 4.736717 4.822099 23 H 3.947899 2.946623 3.899875 4.048976 4.143814 11 12 13 14 15 11 C 0.000000 12 H 1.114733 0.000000 13 H 1.114625 1.793344 0.000000 14 C 1.532796 2.195818 2.181334 0.000000 15 H 2.195740 2.334852 2.927424 1.114700 0.000000 16 H 2.181064 2.927690 2.293350 1.114628 1.793275 17 O 4.247904 4.733346 5.182505 3.780479 4.085881 18 O 3.784255 4.090502 4.614105 4.246077 4.731545 19 C 4.570538 5.044465 5.411638 4.599269 5.084800 20 H 3.310847 4.255505 3.308843 3.866523 4.917963 21 H 3.868087 4.919099 4.115271 3.311003 4.255266 22 H 5.522739 5.879434 6.408564 5.546164 5.913695 23 H 4.842745 5.498091 5.521262 4.867897 5.532450 16 17 18 19 20 16 H 0.000000 17 O 4.608857 0.000000 18 O 5.180404 2.433874 0.000000 19 C 5.447675 1.575971 1.421742 0.000000 20 H 4.112395 4.237680 3.406947 3.773073 0.000000 21 H 3.308744 3.402284 4.231804 3.831440 2.605581 22 H 6.438541 2.167628 2.057371 1.076947 4.774335 23 H 5.553908 2.166401 2.063752 1.077839 3.273599 21 22 23 21 H 0.000000 22 H 4.819469 0.000000 23 H 3.336232 1.781802 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604666 0.687961 1.480622 2 6 0 -0.750858 1.268072 0.088669 3 6 0 -0.713003 -1.277906 0.059985 4 6 0 -0.583758 -0.725157 1.464808 5 6 0 0.431814 0.787855 -0.775693 6 1 0 0.345221 1.205050 -1.809835 7 6 0 0.451538 -0.740343 -0.793903 8 1 0 0.380117 -1.140073 -1.836035 9 1 0 -0.687472 -2.396662 0.073048 10 1 0 -0.759891 2.386456 0.126442 11 6 0 -2.043281 -0.784778 -0.533921 12 1 0 -2.164817 -1.175563 -1.570814 13 1 0 -2.891025 -1.185207 0.068885 14 6 0 -2.066420 0.747738 -0.515897 15 1 0 -2.200923 1.158847 -1.543250 16 1 0 -2.925478 1.107719 0.096335 17 8 0 1.668903 1.258654 -0.235997 18 8 0 1.711093 -1.174701 -0.263326 19 6 0 2.395809 -0.046573 0.265675 20 1 0 -0.485537 -1.329700 2.336305 21 1 0 -0.523463 1.275440 2.365692 22 1 0 3.409572 -0.025640 -0.097176 23 1 0 2.360682 -0.053504 1.342919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0176738 1.1638388 1.0465519 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 387.0330532064 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003931 0.003290 0.005548 Ang= 0.87 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) = -0.935249816633E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9975 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 -0.021037819 0.077070075 0.001399195 2 6 -0.010769481 -0.025899281 0.001891246 3 6 -0.025418454 0.013353132 0.001072535 4 6 0.032564317 -0.072856816 -0.000045779 5 6 0.015656544 -0.012148954 0.001225103 6 1 -0.002873574 -0.002892613 -0.003776681 7 6 0.008440214 0.015746422 0.008697844 8 1 -0.004879375 0.000776549 -0.004837618 9 1 0.001024013 -0.002335021 -0.000926627 10 1 -0.000712881 0.002486063 -0.000982610 11 6 0.005019439 0.006650186 0.006080860 12 1 -0.004236535 -0.003259139 0.001466185 13 1 0.003035369 0.000931697 -0.003678680 14 6 0.007934552 -0.002306466 0.006139192 15 1 -0.005350250 -0.000215730 0.001422661 16 1 0.002977444 0.001280389 -0.003663474 17 8 -0.037326336 0.050118475 -0.023971684 18 8 0.006532624 -0.006781717 -0.004697058 19 6 0.023970587 -0.034471430 0.014978960 20 1 -0.000743477 0.004002597 -0.000023674 21 1 0.001914492 -0.003587528 -0.000185551 22 1 0.009941684 0.000573308 -0.005488687 23 1 -0.005663098 -0.006234197 0.007904341 ------------------------------------------------------------------- Cartesian Forces: Max 0.077070075 RMS 0.018036379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058630983 RMS 0.007540710 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.27D-02 DEPred=-4.22D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6833D-01 Trust test= 1.01D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00441 0.00499 0.00773 0.01011 Eigenvalues --- 0.01209 0.02126 0.02952 0.03229 0.03826 Eigenvalues --- 0.04463 0.04585 0.04661 0.04983 0.05018 Eigenvalues --- 0.05107 0.05195 0.05534 0.06587 0.06853 Eigenvalues --- 0.07303 0.07685 0.07813 0.07837 0.08213 Eigenvalues --- 0.08494 0.09026 0.09711 0.09798 0.10343 Eigenvalues --- 0.11815 0.12074 0.12291 0.15175 0.15999 Eigenvalues --- 0.16495 0.17278 0.18473 0.21649 0.25151 Eigenvalues --- 0.25716 0.27188 0.27547 0.27745 0.29305 Eigenvalues --- 0.29759 0.29801 0.31230 0.31461 0.31487 Eigenvalues --- 0.31573 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.33626 0.37139 0.37230 0.37230 0.38194 Eigenvalues --- 0.38801 0.40248 0.41538 RFO step: Lambda=-7.78103985D-03 EMin= 4.29840000D-03 Quartic linear search produced a step of 0.81428. Iteration 1 RMS(Cart)= 0.02660771 RMS(Int)= 0.00426076 Iteration 2 RMS(Cart)= 0.00550565 RMS(Int)= 0.00034145 Iteration 3 RMS(Cart)= 0.00001661 RMS(Int)= 0.00034131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 0.00003 -0.01718 0.03102 0.01395 2.87702 R2 2.67087 -0.05863 -0.16863 0.01408 -0.15424 2.51662 R3 2.01331 0.00176 -0.00708 0.02332 0.01624 2.02955 R4 2.91315 0.00718 0.02360 -0.00486 0.01875 2.93190 R5 2.11471 -0.00257 -0.00300 -0.00771 -0.01071 2.10401 R6 2.90733 0.00658 0.01888 -0.00078 0.01801 2.92533 R7 2.86327 0.00013 -0.01701 0.03090 0.01403 2.87730 R8 2.91181 0.00662 0.02251 -0.00751 0.01500 2.92681 R9 2.11484 -0.00255 -0.00292 -0.00778 -0.01069 2.10414 R10 2.90646 0.00664 0.01816 0.00094 0.01898 2.92544 R11 2.01291 0.00171 -0.00740 0.02374 0.01633 2.02925 R12 2.11362 -0.00268 -0.00206 -0.01037 -0.01243 2.10119 R13 2.88832 0.00420 0.00845 0.02587 0.03492 2.92324 R14 2.70126 0.00061 -0.00085 0.00629 0.00615 2.70741 R15 2.11356 -0.00303 -0.00210 -0.01221 -0.01431 2.09924 R16 2.71007 0.00280 0.00632 -0.00057 0.00535 2.71542 R17 2.10654 -0.00531 -0.00784 -0.01216 -0.02000 2.08654 R18 2.10634 -0.00453 -0.00799 -0.00751 -0.01550 2.09083 R19 2.89657 0.00622 0.01515 0.01102 0.02585 2.92242 R20 2.10648 -0.00532 -0.00789 -0.01214 -0.02003 2.08645 R21 2.10634 -0.00455 -0.00799 -0.00761 -0.01560 2.09074 R22 2.97815 -0.05373 -0.13045 -0.12412 -0.25468 2.72348 R23 2.68670 0.00228 -0.00080 0.00839 0.00674 2.69345 R24 2.03513 0.00757 0.01069 0.01341 0.02410 2.05923 R25 2.03682 0.00848 0.01206 0.01482 0.02688 2.06370 A1 1.95409 0.00986 0.02966 0.00971 0.03958 1.99366 A2 2.16452 -0.00862 -0.01485 -0.04450 -0.05946 2.10506 A3 2.16457 -0.00124 -0.01481 0.03482 0.01989 2.18446 A4 1.89846 -0.00177 -0.00412 -0.00150 -0.00639 1.89207 A5 1.93096 0.00472 0.01084 0.02265 0.03365 1.96461 A6 1.89024 -0.00385 -0.01088 -0.00187 -0.01317 1.87707 A7 1.91393 -0.00129 -0.00304 0.00427 0.00130 1.91523 A8 1.90745 0.00147 0.00320 -0.03466 -0.03160 1.87585 A9 1.92236 0.00066 0.00382 0.01017 0.01382 1.93619 A10 1.89870 -0.00163 -0.00393 -0.00124 -0.00593 1.89278 A11 1.93042 0.00461 0.01038 0.02249 0.03301 1.96343 A12 1.89108 -0.00382 -0.01015 -0.00241 -0.01302 1.87806 A13 1.91557 -0.00120 -0.00172 0.00286 0.00123 1.91680 A14 1.90481 0.00120 0.00100 -0.03319 -0.03235 1.87247 A15 1.92278 0.00077 0.00419 0.01053 0.01456 1.93734 A16 1.95396 0.00987 0.02956 0.00961 0.03942 1.99338 A17 2.16477 -0.00122 -0.01465 0.03482 0.02004 2.18481 A18 2.16445 -0.00865 -0.01491 -0.04442 -0.05946 2.10499 A19 1.92073 0.00082 0.00821 0.00138 0.00929 1.93001 A20 1.90503 -0.00295 -0.01028 0.01311 0.00260 1.90763 A21 1.92800 0.00621 0.01408 -0.00208 0.01086 1.93886 A22 1.94220 0.00569 0.01458 0.01990 0.03387 1.97607 A23 1.86841 -0.00117 -0.00592 -0.00731 -0.01283 1.85558 A24 1.89931 -0.00854 -0.02039 -0.02579 -0.04518 1.85413 A25 1.90971 -0.00248 -0.00648 0.01117 0.00435 1.91406 A26 1.92133 0.00077 0.00865 0.00100 0.00912 1.93045 A27 1.93167 0.00742 0.01713 -0.00300 0.01396 1.94564 A28 1.94724 0.00662 0.01864 0.01676 0.03496 1.98221 A29 1.88573 -0.01051 -0.03142 -0.01543 -0.04655 1.83918 A30 1.86770 -0.00181 -0.00647 -0.01134 -0.01770 1.85000 A31 1.91887 0.00148 0.00669 -0.00409 0.00260 1.92146 A32 1.91114 0.00062 0.00036 -0.00370 -0.00336 1.90778 A33 1.90613 -0.00310 -0.00939 0.01449 0.00496 1.91109 A34 1.86940 -0.00133 -0.00508 -0.00264 -0.00771 1.86170 A35 1.93884 0.00421 0.01181 -0.00587 0.00600 1.94484 A36 1.91914 -0.00185 -0.00425 0.00136 -0.00292 1.91622 A37 1.90695 -0.00300 -0.00873 0.01373 0.00491 1.91186 A38 1.91836 0.00145 0.00625 -0.00393 0.00232 1.92068 A39 1.91130 0.00059 0.00050 -0.00423 -0.00377 1.90754 A40 1.93877 0.00415 0.01173 -0.00585 0.00592 1.94469 A41 1.91877 -0.00182 -0.00453 0.00201 -0.00254 1.91623 A42 1.86933 -0.00132 -0.00511 -0.00218 -0.00727 1.86206 A43 1.81995 0.01627 0.04204 0.03035 0.07328 1.89323 A44 1.89686 0.00338 0.01700 -0.00592 0.00976 1.90662 A45 1.89293 -0.00042 -0.00715 0.01132 0.00328 1.89621 A46 1.88686 -0.00433 -0.02080 0.00267 -0.01787 1.86899 A47 1.88435 -0.00471 -0.02285 0.02071 -0.00225 1.88210 A48 1.92134 0.00025 0.00727 -0.02874 -0.02166 1.89968 A49 1.92952 0.00159 0.01393 -0.01804 -0.00418 1.92534 A50 1.94716 0.00717 0.02829 0.01369 0.04161 1.98878 D1 -1.03348 0.00166 0.00466 0.02173 0.02647 -1.00700 D2 -3.13681 0.00148 0.00434 0.00346 0.00787 -3.12895 D3 1.03788 0.00024 -0.00014 -0.02166 -0.02157 1.01631 D4 2.10423 0.00075 0.00150 0.02916 0.03057 2.13479 D5 0.00089 0.00056 0.00117 0.01089 0.01196 0.01285 D6 -2.10760 -0.00067 -0.00331 -0.01423 -0.01748 -2.12508 D7 0.00014 -0.00006 -0.00063 0.00002 -0.00063 -0.00049 D8 3.13837 -0.00094 -0.00337 0.00583 0.00248 3.14085 D9 -3.13756 0.00088 0.00254 -0.00720 -0.00474 3.14089 D10 0.00067 -0.00001 -0.00020 -0.00139 -0.00163 -0.00095 D11 -3.14103 -0.00328 -0.00941 0.01372 0.00423 -3.13680 D12 1.00602 -0.00896 -0.02614 -0.02047 -0.04637 0.95965 D13 -1.08163 -0.00040 -0.00330 0.00431 0.00091 -1.08072 D14 -1.02722 0.00062 -0.00054 0.04317 0.04241 -0.98480 D15 3.11983 -0.00506 -0.01727 0.00898 -0.00818 3.11165 D16 1.03218 0.00349 0.00557 0.03375 0.03910 1.07127 D17 1.08164 0.00154 0.00427 0.03666 0.04064 1.12228 D18 -1.05450 -0.00414 -0.01246 0.00247 -0.00996 -1.06446 D19 3.14104 0.00441 0.01038 0.02725 0.03732 -3.10483 D20 -1.00951 0.00779 0.02407 0.01895 0.04299 -0.96652 D21 -3.14111 0.00366 0.01112 0.01984 0.03089 -3.11022 D22 1.09301 0.00407 0.01336 0.02730 0.04058 1.13359 D23 1.05615 0.00428 0.01462 -0.00350 0.01131 1.06746 D24 -1.07545 0.00015 0.00167 -0.00262 -0.00079 -1.07624 D25 -3.12452 0.00056 0.00391 0.00484 0.00890 -3.11562 D26 -3.12332 0.00403 0.01524 -0.01382 0.00141 -3.12191 D27 1.02826 -0.00010 0.00229 -0.01293 -0.01069 1.01757 D28 -1.02080 0.00030 0.00453 -0.00548 -0.00100 -1.02180 D29 1.03028 -0.00182 -0.00638 -0.01914 -0.02562 1.00465 D30 -2.10795 -0.00095 -0.00364 -0.02513 -0.02875 -2.13670 D31 3.13545 -0.00150 -0.00458 -0.00250 -0.00716 3.12830 D32 -0.00278 -0.00063 -0.00184 -0.00849 -0.01028 -0.01306 D33 -1.03854 -0.00017 0.00053 0.02265 0.02296 -1.01558 D34 2.10642 0.00070 0.00327 0.01667 0.01984 2.12625 D35 -1.00086 0.00978 0.03122 0.01677 0.04798 -0.95288 D36 3.13642 0.00264 0.00664 -0.01227 -0.00561 3.13081 D37 1.07526 -0.00017 -0.00094 0.00294 0.00186 1.07713 D38 -3.11516 0.00588 0.02198 -0.01181 0.01029 -3.10486 D39 1.02212 -0.00126 -0.00260 -0.04086 -0.04330 0.97882 D40 -1.03904 -0.00407 -0.01017 -0.02564 -0.03583 -1.07486 D41 1.05930 0.00494 0.01727 -0.00577 0.01169 1.07098 D42 -1.08661 -0.00220 -0.00730 -0.03482 -0.04191 -1.12852 D43 3.13542 -0.00502 -0.01488 -0.01960 -0.03443 3.10099 D44 3.13981 -0.00367 -0.01141 -0.01979 -0.03112 3.10870 D45 -1.09403 -0.00405 -0.01345 -0.02759 -0.04094 -1.13497 D46 1.00833 -0.00784 -0.02431 -0.01926 -0.04353 0.96480 D47 1.07488 -0.00020 -0.00137 0.00180 0.00025 1.07512 D48 3.12422 -0.00058 -0.00340 -0.00600 -0.00958 3.11464 D49 -1.05661 -0.00437 -0.01427 0.00232 -0.01217 -1.06878 D50 -1.02945 0.00005 -0.00246 0.01270 0.01028 -1.01917 D51 1.01990 -0.00033 -0.00450 0.00491 0.00045 1.02035 D52 3.12226 -0.00412 -0.01536 0.01323 -0.00214 3.12012 D53 -0.00295 -0.00052 -0.00313 0.00192 -0.00131 -0.00426 D54 2.12749 0.00314 0.01553 0.02199 0.03794 2.16543 D55 -2.10730 -0.00173 -0.00067 0.00829 0.00687 -2.10043 D56 -2.12613 -0.00325 -0.01601 -0.02150 -0.03793 -2.16407 D57 0.00430 0.00040 0.00266 -0.00144 0.00131 0.00562 D58 2.05270 -0.00447 -0.01355 -0.01514 -0.02975 2.02295 D59 2.10236 0.00011 -0.00492 -0.00832 -0.01334 2.08901 D60 -2.05039 0.00376 0.01375 0.01174 0.02590 -2.02449 D61 -0.00200 -0.00111 -0.00246 -0.00196 -0.00516 -0.00716 D62 1.96313 -0.00542 -0.01811 -0.01442 -0.03296 1.93016 D63 -2.22886 -0.00160 -0.00385 -0.01836 -0.02343 -2.25229 D64 -0.12797 -0.00023 -0.00138 -0.01313 -0.01471 -0.14268 D65 -1.94202 0.00407 0.01585 0.00787 0.02354 -1.91849 D66 0.14855 -0.00111 -0.00126 0.01016 0.00819 0.15674 D67 2.24757 0.00001 -0.00034 0.01531 0.01551 2.26308 D68 0.00096 -0.00001 0.00014 0.00006 0.00020 0.00116 D69 2.12025 0.00248 0.00977 0.00051 0.01030 2.13055 D70 -2.09698 0.00227 0.00789 -0.00454 0.00334 -2.09364 D71 -2.11846 -0.00251 -0.00964 -0.00067 -0.01033 -2.12879 D72 0.00083 -0.00003 -0.00002 -0.00022 -0.00023 0.00060 D73 2.06678 -0.00024 -0.00189 -0.00528 -0.00719 2.05959 D74 2.09841 -0.00230 -0.00802 0.00538 -0.00264 2.09577 D75 -2.06549 0.00018 0.00160 0.00583 0.00745 -2.05803 D76 0.00047 -0.00003 -0.00027 0.00077 0.00050 0.00097 D77 0.22215 -0.00010 0.00048 0.02289 0.02326 0.24541 D78 2.30509 -0.00249 -0.00706 -0.00357 -0.01053 2.29456 D79 -1.86913 0.00092 0.00123 0.02626 0.02769 -1.84144 D80 -0.22899 0.00006 -0.00139 -0.02220 -0.02288 -0.25187 D81 -2.29014 0.00540 0.02389 -0.01566 0.00878 -2.28136 D82 1.83383 -0.00499 -0.02531 -0.00065 -0.02606 1.80777 Item Value Threshold Converged? Maximum Force 0.058631 0.000450 NO RMS Force 0.007541 0.000300 NO Maximum Displacement 0.144227 0.001800 NO RMS Displacement 0.030737 0.001200 NO Predicted change in Energy=-2.285412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461841 0.272032 0.010195 2 6 0 0.055472 0.149746 -0.015581 3 6 0 -0.810357 2.580790 0.026322 4 6 0 -1.908756 1.526363 0.031467 5 6 0 0.587064 0.908459 -1.260130 6 1 0 1.695264 0.837909 -1.317070 7 6 0 0.069450 2.365891 -1.230081 8 1 0 0.878564 3.125704 -1.275413 9 1 0 -1.215411 3.617957 0.030786 10 1 0 0.398285 -0.909119 -0.045987 11 6 0 0.085522 2.329710 1.263616 12 1 0 0.918883 3.053814 1.281725 13 1 0 -0.504577 2.501949 2.183554 14 6 0 0.603368 0.872722 1.238803 15 1 0 1.706872 0.836802 1.244582 16 1 0 0.263350 0.338784 2.146191 17 8 0 0.084173 0.329693 -2.470403 18 8 0 -0.691400 2.525023 -2.438624 19 6 0 -0.845492 1.255167 -3.067298 20 1 0 -2.943059 1.814393 0.050687 21 1 0 -2.081284 -0.605319 0.010495 22 1 0 -0.574552 1.347769 -4.118708 23 1 0 -1.853856 0.869983 -2.901641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522451 0.000000 3 C 2.398970 2.580967 0.000000 4 C 1.331740 2.399058 1.522604 0.000000 5 C 2.493347 1.551495 2.530699 2.877351 0.000000 6 H 3.471190 2.203715 3.334737 3.909153 1.111902 7 C 2.875305 2.527153 1.548802 2.491908 1.546912 8 H 3.908162 3.334813 2.200886 3.469147 2.236377 9 H 3.355051 3.694019 1.113465 2.203518 3.500966 10 H 2.204165 1.113392 3.693983 3.355594 2.193939 11 C 2.863466 2.527744 1.548076 2.478044 2.939523 12 H 3.875945 3.295769 2.188620 3.448448 3.342706 13 H 3.257664 3.268442 2.180222 2.748630 3.948399 14 C 2.476973 1.548019 2.527098 2.862809 2.499242 15 H 3.447234 2.187962 3.295769 3.875553 2.744574 16 H 2.746492 2.179956 3.266999 3.255833 3.468767 17 O 2.923500 2.461575 3.478686 3.415133 1.432700 18 O 3.415592 3.474320 2.468445 2.929271 2.374152 19 C 3.288982 3.368481 3.365857 3.287312 2.332012 20 H 2.138814 3.430252 2.266358 1.073831 3.873078 21 H 1.073990 2.266391 3.430277 2.138755 3.320557 22 H 4.358019 4.320629 4.330960 4.363020 3.116699 23 H 2.998334 3.534630 3.548058 3.006155 2.941790 6 7 8 9 10 6 H 0.000000 7 C 2.232838 0.000000 8 H 2.429555 1.110872 0.000000 9 H 4.244692 2.192788 2.516585 0.000000 10 H 2.519903 3.497985 4.245227 4.806696 0.000000 11 C 3.387725 2.494011 2.776543 2.207233 3.507548 12 H 3.502391 2.739333 2.558466 2.537383 4.211732 13 H 4.456759 3.464235 3.777116 2.526889 4.173895 14 C 2.779556 2.934282 3.387173 3.507646 2.206287 15 H 2.561678 3.338146 3.503646 4.212821 2.534997 16 H 3.780698 3.942838 4.455646 4.173086 2.526087 17 O 2.045501 2.384264 3.142727 4.330998 2.740641 18 O 3.130559 1.436939 2.044178 2.750832 4.324981 19 C 3.113333 2.333707 3.111612 3.913788 3.919111 20 H 4.933388 3.319597 4.252398 2.497601 4.311780 21 H 4.255309 3.872050 4.933031 4.311172 2.498749 22 H 3.641592 3.129772 3.654713 4.773128 4.756785 23 H 3.886919 2.954819 3.898591 4.069165 4.048715 11 12 13 14 15 11 C 0.000000 12 H 1.104149 0.000000 13 H 1.106422 1.773158 0.000000 14 C 1.546478 2.204213 2.185058 0.000000 15 H 2.204067 2.353179 2.923164 1.104103 0.000000 16 H 2.185028 2.923767 2.295733 1.106370 1.773323 17 O 4.235914 4.711267 5.169588 3.784528 4.085514 18 O 3.787920 4.088231 4.626010 4.234382 4.708270 19 C 4.558316 5.026146 5.407600 4.559382 5.028111 20 H 3.302886 4.238657 3.311805 3.856879 4.899278 21 H 3.857429 4.899621 4.106496 3.301621 4.237076 22 H 5.510836 5.857099 6.407459 5.506004 5.850714 23 H 4.820929 5.473367 5.508455 4.814689 5.465441 16 17 18 19 20 16 H 0.000000 17 O 4.620078 0.000000 18 O 5.168338 2.328518 0.000000 19 C 5.408304 1.441202 1.425310 0.000000 20 H 4.104829 4.210031 3.430982 3.799257 0.000000 21 H 3.309054 3.423201 4.210583 3.802815 2.568906 22 H 6.400710 2.046291 2.054814 1.089700 4.817823 23 H 5.499576 2.057628 2.074813 1.092066 3.285501 21 22 23 21 H 0.000000 22 H 4.809897 0.000000 23 H 3.272426 1.829248 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610930 0.669590 1.470257 2 6 0 -0.729444 1.290701 0.085326 3 6 0 -0.734499 -1.290252 0.092285 4 6 0 -0.613173 -0.662143 1.473981 5 6 0 0.443059 0.769946 -0.787134 6 1 0 0.394065 1.206431 -1.808607 7 6 0 0.434984 -0.776941 -0.783849 8 1 0 0.387279 -1.223100 -1.800069 9 1 0 -0.719864 -2.403066 0.127394 10 1 0 -0.711834 2.403602 0.113288 11 6 0 -2.047444 -0.772447 -0.543792 12 1 0 -2.159933 -1.177754 -1.564683 13 1 0 -2.909251 -1.144310 0.042020 14 6 0 -2.044610 0.774025 -0.546932 15 1 0 -2.156233 1.175417 -1.569414 16 1 0 -2.904434 1.151415 0.038160 17 8 0 1.707195 1.165038 -0.240789 18 8 0 1.708053 -1.163480 -0.241010 19 6 0 2.373086 -0.008805 0.264922 20 1 0 -0.537982 -1.278517 2.350076 21 1 0 -0.534458 1.290378 2.343314 22 1 0 3.391430 0.008895 -0.122515 23 1 0 2.313055 0.016100 1.355051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0435099 1.1638250 1.0549232 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 388.0482387602 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.007613 0.003312 0.005348 Ang= 1.13 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) = -0.111984257312 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9970 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 0.008646537 -0.009578053 0.000339931 2 6 -0.005378284 -0.009922466 -0.000713376 3 6 -0.011015340 0.004149936 -0.000342509 4 6 0.000730801 0.012839232 0.000769810 5 6 0.008741449 -0.002619520 0.009160151 6 1 -0.001950821 -0.001116976 -0.003064349 7 6 0.004501993 0.005039554 0.005214861 8 1 -0.001802737 -0.000216554 -0.003123220 9 1 -0.000534024 -0.002802353 -0.000109162 10 1 -0.002272306 0.001830780 -0.000104320 11 6 0.001634812 -0.000746091 0.000909416 12 1 -0.000198561 -0.001128263 0.000765558 13 1 0.000717937 0.000750822 -0.000616062 14 6 0.000957446 0.001615046 0.000756832 15 1 -0.000823132 0.000741208 0.000828389 16 1 0.001041094 -0.000107858 -0.000595342 17 8 0.002771565 0.001649110 -0.002182851 18 8 0.001679162 0.006823643 -0.000666260 19 6 -0.004518203 -0.009916842 -0.004269992 20 1 -0.001402792 0.003765805 -0.000090906 21 1 0.001322531 -0.003764863 -0.000274520 22 1 0.002360775 0.002558031 -0.004818227 23 1 -0.005209902 0.000156671 0.002226149 ------------------------------------------------------------------- Cartesian Forces: Max 0.012839232 RMS 0.004170009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015269666 RMS 0.002147587 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.85D-02 DEPred=-2.29D-02 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 8.4853D-01 1.2393D+00 Trust test= 8.08D-01 RLast= 4.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00442 0.00503 0.00780 0.01004 Eigenvalues --- 0.01094 0.02109 0.02909 0.03300 0.03746 Eigenvalues --- 0.04291 0.04549 0.04696 0.04963 0.04966 Eigenvalues --- 0.05087 0.05122 0.05585 0.06761 0.06971 Eigenvalues --- 0.07559 0.07679 0.07876 0.07908 0.08349 Eigenvalues --- 0.08661 0.08838 0.09494 0.09843 0.10420 Eigenvalues --- 0.11637 0.12048 0.12292 0.15059 0.16000 Eigenvalues --- 0.16667 0.18524 0.19145 0.22170 0.25051 Eigenvalues --- 0.25724 0.27177 0.27549 0.27725 0.29562 Eigenvalues --- 0.29761 0.30411 0.31169 0.31461 0.31518 Eigenvalues --- 0.31577 0.31581 0.31582 0.31582 0.31587 Eigenvalues --- 0.35630 0.37226 0.37230 0.37286 0.37947 Eigenvalues --- 0.39590 0.40681 0.48931 RFO step: Lambda=-3.19080110D-03 EMin= 4.30792718D-03 Quartic linear search produced a step of -0.00483. Iteration 1 RMS(Cart)= 0.01548154 RMS(Int)= 0.00023390 Iteration 2 RMS(Cart)= 0.00023943 RMS(Int)= 0.00011129 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87702 -0.00468 -0.00007 -0.01704 -0.01710 2.85992 R2 2.51662 0.01527 0.00074 0.02785 0.02864 2.54526 R3 2.02955 0.00231 -0.00008 0.00585 0.00577 2.03531 R4 2.93190 0.00250 -0.00009 0.01181 0.01171 2.94361 R5 2.10401 -0.00244 0.00005 -0.00823 -0.00818 2.09583 R6 2.92533 0.00286 -0.00009 0.01159 0.01149 2.93683 R7 2.87730 -0.00481 -0.00007 -0.01710 -0.01715 2.86016 R8 2.92681 0.00337 -0.00007 0.01416 0.01410 2.94091 R9 2.10414 -0.00242 0.00005 -0.00815 -0.00810 2.09604 R10 2.92544 0.00310 -0.00009 0.01204 0.01193 2.93737 R11 2.02925 0.00236 -0.00008 0.00594 0.00586 2.03511 R12 2.10119 -0.00172 0.00006 -0.00591 -0.00585 2.09534 R13 2.92324 0.00613 -0.00017 0.02568 0.02553 2.94877 R14 2.70741 0.00475 -0.00003 0.01202 0.01202 2.71943 R15 2.09924 -0.00133 0.00007 -0.00478 -0.00471 2.09454 R16 2.71542 0.00431 -0.00003 0.01169 0.01164 2.72706 R17 2.08654 -0.00088 0.00010 -0.00412 -0.00403 2.08251 R18 2.09083 -0.00078 0.00007 -0.00370 -0.00363 2.08721 R19 2.92242 0.00212 -0.00012 0.00781 0.00764 2.93006 R20 2.08645 -0.00084 0.00010 -0.00402 -0.00393 2.08253 R21 2.09074 -0.00076 0.00008 -0.00364 -0.00356 2.08717 R22 2.72348 0.00380 0.00123 -0.00655 -0.00530 2.71818 R23 2.69345 0.00773 -0.00003 0.01664 0.01657 2.71001 R24 2.05923 0.00545 -0.00012 0.01620 0.01608 2.07532 R25 2.06370 0.00509 -0.00013 0.01547 0.01534 2.07904 A1 1.99366 -0.00014 -0.00019 0.00889 0.00876 2.00242 A2 2.10506 -0.00324 0.00029 -0.02565 -0.02542 2.07965 A3 2.18446 0.00337 -0.00010 0.01676 0.01660 2.20105 A4 1.89207 0.00097 0.00003 -0.00074 -0.00086 1.89121 A5 1.96461 -0.00082 -0.00016 -0.00420 -0.00434 1.96027 A6 1.87707 -0.00030 0.00006 -0.00658 -0.00657 1.87050 A7 1.91523 0.00065 -0.00001 0.01056 0.01062 1.92586 A8 1.87585 -0.00223 0.00015 -0.01671 -0.01657 1.85928 A9 1.93619 0.00163 -0.00007 0.01636 0.01632 1.95251 A10 1.89278 0.00113 0.00003 -0.00040 -0.00051 1.89227 A11 1.96343 -0.00072 -0.00016 -0.00385 -0.00398 1.95945 A12 1.87806 -0.00045 0.00006 -0.00758 -0.00757 1.87050 A13 1.91680 0.00055 -0.00001 0.01051 0.01055 1.92735 A14 1.87247 -0.00215 0.00016 -0.01500 -0.01485 1.85761 A15 1.93734 0.00155 -0.00007 0.01510 0.01506 1.95240 A16 1.99338 -0.00025 -0.00019 0.00881 0.00868 2.00206 A17 2.18481 0.00342 -0.00010 0.01677 0.01661 2.20143 A18 2.10499 -0.00317 0.00029 -0.02558 -0.02535 2.07964 A19 1.93001 0.00073 -0.00004 0.01980 0.01948 1.94949 A20 1.90763 0.00089 -0.00001 0.00672 0.00670 1.91433 A21 1.93886 0.00047 -0.00005 -0.00024 -0.00031 1.93855 A22 1.97607 0.00024 -0.00016 0.01288 0.01218 1.98825 A23 1.85558 -0.00073 0.00006 -0.02448 -0.02421 1.83137 A24 1.85413 -0.00173 0.00022 -0.01708 -0.01691 1.83722 A25 1.91406 -0.00006 -0.00002 0.00267 0.00262 1.91668 A26 1.93045 0.00110 -0.00004 0.02014 0.01988 1.95033 A27 1.94564 0.00017 -0.00007 -0.00518 -0.00505 1.94058 A28 1.98221 0.00010 -0.00017 0.01080 0.01032 1.99253 A29 1.83918 -0.00015 0.00022 -0.00557 -0.00549 1.83370 A30 1.85000 -0.00126 0.00009 -0.02538 -0.02523 1.82477 A31 1.92146 0.00033 -0.00001 0.00514 0.00515 1.92661 A32 1.90778 -0.00060 0.00002 -0.00155 -0.00156 1.90622 A33 1.91109 0.00127 -0.00002 0.00847 0.00843 1.91952 A34 1.86170 -0.00011 0.00004 -0.00779 -0.00776 1.85394 A35 1.94484 -0.00082 -0.00003 -0.00810 -0.00812 1.93672 A36 1.91622 -0.00013 0.00001 0.00349 0.00345 1.91967 A37 1.91186 0.00100 -0.00002 0.00770 0.00767 1.91953 A38 1.92068 0.00046 -0.00001 0.00559 0.00560 1.92628 A39 1.90754 -0.00053 0.00002 -0.00122 -0.00123 1.90631 A40 1.94469 -0.00072 -0.00003 -0.00806 -0.00808 1.93661 A41 1.91623 -0.00009 0.00001 0.00354 0.00350 1.91973 A42 1.86206 -0.00017 0.00004 -0.00786 -0.00783 1.85424 A43 1.89323 0.00350 -0.00035 0.02270 0.02205 1.91528 A44 1.90662 0.00167 -0.00005 0.00971 0.00938 1.91601 A45 1.89621 -0.00357 -0.00002 -0.02220 -0.02251 1.87370 A46 1.86899 0.00150 0.00009 0.00257 0.00250 1.87149 A47 1.88210 0.00259 0.00001 0.01778 0.01757 1.89967 A48 1.89968 -0.00145 0.00010 -0.01587 -0.01585 1.88384 A49 1.92534 -0.00081 0.00002 -0.00757 -0.00748 1.91786 A50 1.98878 0.00157 -0.00020 0.02378 0.02341 2.01218 D1 -1.00700 0.00124 -0.00013 0.01174 0.01162 -0.99539 D2 -3.12895 0.00028 -0.00004 0.00165 0.00163 -3.12732 D3 1.01631 -0.00103 0.00010 -0.01167 -0.01155 1.00476 D4 2.13479 0.00108 -0.00015 -0.00004 -0.00010 2.13469 D5 0.01285 0.00013 -0.00006 -0.01013 -0.01009 0.00276 D6 -2.12508 -0.00119 0.00008 -0.02345 -0.02326 -2.14834 D7 -0.00049 0.00010 0.00000 0.00128 0.00128 0.00079 D8 3.14085 -0.00007 -0.00001 -0.00992 -0.01016 3.13070 D9 3.14089 0.00027 0.00002 0.01367 0.01394 -3.12836 D10 -0.00095 0.00010 0.00001 0.00247 0.00250 0.00155 D11 -3.13680 0.00054 -0.00002 0.01942 0.01948 -3.11732 D12 0.95965 -0.00090 0.00022 -0.01552 -0.01532 0.94433 D13 -1.08072 0.00039 0.00000 0.00141 0.00147 -1.07926 D14 -0.98480 0.00056 -0.00020 0.02043 0.02030 -0.96450 D15 3.11165 -0.00088 0.00004 -0.01450 -0.01449 3.09716 D16 1.07127 0.00041 -0.00019 0.00243 0.00229 1.07357 D17 1.12228 0.00157 -0.00020 0.03625 0.03608 1.15836 D18 -1.06446 0.00012 0.00005 0.00132 0.00129 -1.06317 D19 -3.10483 0.00141 -0.00018 0.01824 0.01807 -3.08676 D20 -0.96652 0.00029 -0.00021 0.01178 0.01160 -0.95492 D21 -3.11022 0.00023 -0.00015 0.01308 0.01289 -3.09733 D22 1.13359 0.00047 -0.00020 0.02009 0.01987 1.15346 D23 1.06746 0.00013 -0.00005 -0.00097 -0.00091 1.06654 D24 -1.07624 0.00006 0.00000 0.00033 0.00038 -1.07586 D25 -3.11562 0.00031 -0.00004 0.00734 0.00736 -3.10826 D26 -3.12191 0.00049 -0.00001 0.01105 0.01110 -3.11081 D27 1.01757 0.00042 0.00005 0.01235 0.01240 1.02997 D28 -1.02180 0.00067 0.00000 0.01936 0.01938 -1.00243 D29 1.00465 -0.00112 0.00012 -0.01155 -0.01141 0.99325 D30 -2.13670 -0.00096 0.00014 -0.00092 -0.00083 -2.13754 D31 3.12830 -0.00011 0.00003 -0.00106 -0.00104 3.12726 D32 -0.01306 0.00005 0.00005 0.00957 0.00953 -0.00353 D33 -1.01558 0.00107 -0.00011 0.01022 0.01009 -1.00549 D34 2.12625 0.00122 -0.00010 0.02084 0.02066 2.14692 D35 -0.95288 0.00056 -0.00023 0.01197 0.01177 -0.94111 D36 3.13081 -0.00032 0.00003 -0.01827 -0.01835 3.11245 D37 1.07713 0.00044 -0.00001 0.00370 0.00366 1.08079 D38 -3.10486 0.00037 -0.00005 0.01031 0.01030 -3.09457 D39 0.97882 -0.00050 0.00021 -0.01993 -0.01983 0.95899 D40 -1.07486 0.00025 0.00017 0.00204 0.00219 -1.07267 D41 1.07098 -0.00052 -0.00006 -0.00495 -0.00492 1.06606 D42 -1.12852 -0.00140 0.00020 -0.03518 -0.03505 -1.16356 D43 3.10099 -0.00064 0.00017 -0.01321 -0.01303 3.08796 D44 3.10870 -0.00014 0.00015 -0.01219 -0.01200 3.09670 D45 -1.13497 -0.00043 0.00020 -0.01957 -0.01934 -1.15431 D46 0.96480 -0.00017 0.00021 -0.01106 -0.01087 0.95393 D47 1.07512 -0.00012 0.00000 -0.00024 -0.00029 1.07483 D48 3.11464 -0.00042 0.00005 -0.00762 -0.00764 3.10701 D49 -1.06878 -0.00016 0.00006 0.00090 0.00084 -1.06794 D50 -1.01917 -0.00035 -0.00005 -0.01248 -0.01253 -1.03170 D51 1.02035 -0.00065 0.00000 -0.01986 -0.01987 1.00048 D52 3.12012 -0.00039 0.00001 -0.01134 -0.01140 3.10872 D53 -0.00426 0.00014 0.00001 0.00224 0.00226 -0.00199 D54 2.16543 0.00161 -0.00018 0.03865 0.03854 2.20397 D55 -2.10043 0.00006 -0.00003 0.01017 0.01000 -2.09043 D56 -2.16407 -0.00164 0.00018 -0.03762 -0.03755 -2.20162 D57 0.00562 -0.00017 -0.00001 -0.00122 -0.00127 0.00435 D58 2.02295 -0.00172 0.00014 -0.02970 -0.02981 1.99314 D59 2.08901 0.00019 0.00006 -0.00419 -0.00419 2.08482 D60 -2.02449 0.00166 -0.00012 0.03221 0.03209 -1.99240 D61 -0.00716 0.00011 0.00002 0.00373 0.00355 -0.00361 D62 1.93016 -0.00074 0.00016 -0.03349 -0.03347 1.89670 D63 -2.25229 -0.00004 0.00011 -0.02478 -0.02500 -2.27728 D64 -0.14268 -0.00103 0.00007 -0.03120 -0.03128 -0.17396 D65 -1.91849 0.00064 -0.00011 0.02669 0.02658 -1.89191 D66 0.15674 0.00057 -0.00004 0.02379 0.02379 0.18053 D67 2.26308 0.00000 -0.00007 0.02102 0.02090 2.28398 D68 0.00116 -0.00005 0.00000 -0.00032 -0.00033 0.00083 D69 2.13055 0.00074 -0.00005 0.00665 0.00659 2.13714 D70 -2.09364 0.00004 -0.00002 -0.00579 -0.00581 -2.09946 D71 -2.12879 -0.00079 0.00005 -0.00724 -0.00718 -2.13597 D72 0.00060 0.00000 0.00000 -0.00026 -0.00026 0.00034 D73 2.05959 -0.00070 0.00003 -0.01271 -0.01267 2.04693 D74 2.09577 -0.00007 0.00001 0.00518 0.00519 2.10096 D75 -2.05803 0.00072 -0.00004 0.01216 0.01212 -2.04592 D76 0.00097 0.00002 0.00000 -0.00029 -0.00029 0.00067 D77 0.24541 0.00091 -0.00011 0.04501 0.04476 0.29017 D78 2.29456 -0.00184 0.00005 0.01615 0.01611 2.31068 D79 -1.84144 0.00241 -0.00013 0.05637 0.05652 -1.78493 D80 -0.25187 -0.00064 0.00011 -0.04128 -0.04079 -0.29267 D81 -2.28136 0.00031 -0.00004 -0.02354 -0.02362 -2.30498 D82 1.80777 -0.00011 0.00013 -0.03738 -0.03708 1.77069 Item Value Threshold Converged? Maximum Force 0.015270 0.000450 NO RMS Force 0.002148 0.000300 NO Maximum Displacement 0.079568 0.001800 NO RMS Displacement 0.015430 0.001200 NO Predicted change in Energy=-1.658470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450290 0.267038 0.005361 2 6 0 0.056995 0.132372 -0.013282 3 6 0 -0.819789 2.593244 0.026319 4 6 0 -1.902448 1.535594 0.026339 5 6 0 0.603378 0.905514 -1.250262 6 1 0 1.706043 0.822057 -1.331586 7 6 0 0.080364 2.375447 -1.224381 8 1 0 0.877766 3.142049 -1.294938 9 1 0 -1.236410 3.621199 0.029203 10 1 0 0.384807 -0.926666 -0.044883 11 6 0 0.079356 2.329576 1.266539 12 1 0 0.916630 3.045621 1.292895 13 1 0 -0.507411 2.506969 2.185321 14 6 0 0.599029 0.868923 1.243271 15 1 0 1.700629 0.842162 1.258141 16 1 0 0.264805 0.334708 2.150351 17 8 0 0.097778 0.344990 -2.475446 18 8 0 -0.676156 2.525868 -2.444044 19 6 0 -0.857274 1.245375 -3.063810 20 1 0 -2.934941 1.841711 0.032309 21 1 0 -2.056819 -0.622857 -0.009791 22 1 0 -0.598986 1.344480 -4.126604 23 1 0 -1.871378 0.870850 -2.859535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513403 0.000000 3 C 2.410229 2.612701 0.000000 4 C 1.346893 2.410398 1.513531 0.000000 5 C 2.490340 1.557692 2.550195 2.881991 0.000000 6 H 3.472451 2.221025 3.370584 3.921008 1.108806 7 C 2.881069 2.549254 1.556265 2.490221 1.560422 8 H 3.921264 3.372605 2.220045 3.472184 2.253747 9 H 3.361058 3.721104 1.109177 2.189375 3.520908 10 H 2.189757 1.109063 3.721006 3.361448 2.203995 11 C 2.860848 2.542862 1.554390 2.469019 2.938851 12 H 3.870475 3.306371 2.196363 3.439702 3.338538 13 H 3.264742 3.284984 2.183189 2.747890 3.949904 14 C 2.468682 1.554102 2.543088 2.860552 2.493805 15 H 3.439261 2.195871 3.306989 3.870446 2.738625 16 H 2.747200 2.182987 3.284637 3.263516 3.464769 17 O 2.925235 2.471664 3.486460 3.417217 1.439060 18 O 3.420699 3.489260 2.475452 2.930397 2.384925 19 C 3.275458 3.373483 3.371506 3.275002 2.353288 20 H 2.164373 3.446099 2.244706 1.076933 3.878292 21 H 1.077042 2.244681 3.445991 2.164265 3.309280 22 H 4.354164 4.338080 4.342227 4.356889 3.148287 23 H 2.957961 3.516409 3.521453 2.961607 2.952181 6 7 8 9 10 6 H 0.000000 7 C 2.251077 0.000000 8 H 2.463686 1.108380 0.000000 9 H 4.283104 2.203920 2.540212 0.000000 10 H 2.541515 3.519638 4.284867 4.828759 0.000000 11 C 3.415989 2.491342 2.803343 2.220479 3.523669 12 H 3.529209 2.735901 2.589920 2.561990 4.225110 13 H 4.484077 3.462491 3.799242 2.534125 4.190431 14 C 2.803135 2.937334 3.418669 3.523892 2.220219 15 H 2.589811 3.337535 3.533383 4.226054 2.560862 16 H 3.799811 3.948094 4.486301 4.189741 2.534664 17 O 2.030400 2.385000 3.134569 4.334383 2.758103 18 O 3.132955 1.443096 2.028497 2.762351 4.336082 19 C 3.122562 2.353663 3.120361 3.918548 3.921027 20 H 4.943545 3.310016 4.241368 2.459999 4.323262 21 H 4.241939 3.877191 4.943471 4.322800 2.460705 22 H 3.660357 3.153936 3.664750 4.781265 4.773511 23 H 3.890366 2.957505 3.894111 4.038862 4.030348 11 12 13 14 15 11 C 0.000000 12 H 1.102018 0.000000 13 H 1.104502 1.764784 0.000000 14 C 1.550519 2.200306 2.189717 0.000000 15 H 2.200227 2.339037 2.916622 1.102026 0.000000 16 H 2.189752 2.917046 2.305701 1.104485 1.764976 17 O 4.235726 4.707900 5.173312 3.788748 4.093408 18 O 3.791801 4.095342 4.632478 4.238850 4.710642 19 C 4.561216 5.036716 5.409936 4.562179 5.038325 20 H 3.293527 4.227656 3.312239 3.860269 4.897986 21 H 3.861234 4.898584 4.124924 3.293797 4.227570 22 H 5.524180 5.878941 6.418736 5.522405 5.876737 23 H 4.791423 5.453924 5.476117 4.789146 5.451175 16 17 18 19 20 16 H 0.000000 17 O 4.628823 0.000000 18 O 5.176394 2.314344 0.000000 19 C 5.410717 1.438399 1.434077 0.000000 20 H 4.122563 4.210273 3.420892 3.776012 0.000000 21 H 3.312564 3.414450 4.212634 3.775742 2.616670 22 H 6.416069 2.052020 2.057339 1.098211 4.795882 23 H 5.472630 2.074037 2.083331 1.100183 3.230557 21 22 23 21 H 0.000000 22 H 4.789973 0.000000 23 H 3.222823 1.857086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609438 0.675882 1.463804 2 6 0 -0.732517 1.306398 0.093515 3 6 0 -0.731950 -1.306299 0.098097 4 6 0 -0.609690 -0.671009 1.466393 5 6 0 0.432635 0.778984 -0.795675 6 1 0 0.409692 1.227080 -1.809645 7 6 0 0.430689 -0.781435 -0.793389 8 1 0 0.411069 -1.236599 -1.803809 9 1 0 -0.713307 -2.414287 0.145936 10 1 0 -0.713539 2.414463 0.136575 11 6 0 -2.047524 -0.776413 -0.537996 12 1 0 -2.166507 -1.172087 -1.559626 13 1 0 -2.909043 -1.153504 0.041236 14 6 0 -2.048024 0.774105 -0.539996 15 1 0 -2.167613 1.166947 -1.562656 16 1 0 -2.909364 1.152195 0.038821 17 8 0 1.710307 1.157065 -0.252076 18 8 0 1.714189 -1.157276 -0.251267 19 6 0 2.371120 -0.001495 0.286495 20 1 0 -0.522420 -1.304378 2.333002 21 1 0 -0.520560 1.312287 2.328159 22 1 0 3.402437 0.007508 -0.090826 23 1 0 2.271382 0.009751 1.382089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0330939 1.1631172 1.0512509 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 387.5511703315 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000299 -0.000284 -0.000612 Ang= -0.08 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) = -0.113554769100 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9970 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 -0.002614430 0.006449996 -0.000413235 2 6 -0.000350278 0.000947103 -0.001326438 3 6 0.000121708 -0.000955378 -0.001034008 4 6 0.002197244 -0.006635323 -0.000640942 5 6 0.000555555 0.001966423 0.004529151 6 1 -0.001555756 -0.000247722 -0.000732455 7 6 0.000737261 -0.001184554 0.002163246 8 1 -0.001044612 -0.000875707 -0.000554100 9 1 0.000650051 -0.001054203 0.000073581 10 1 -0.000209819 0.001179471 0.000146039 11 6 0.000608533 -0.001662241 -0.000877627 12 1 0.000273382 -0.000188934 -0.000090010 13 1 -0.000018180 0.000171076 -0.000088585 14 6 -0.000512894 0.001771369 -0.000920899 15 1 0.000099883 0.000324386 -0.000052193 16 1 0.000104129 -0.000140330 -0.000083013 17 8 0.002582760 -0.001332536 -0.001364346 18 8 0.001121984 0.003198941 -0.000014223 19 6 -0.002327070 -0.003278619 0.000430566 20 1 -0.000366567 0.000115001 0.000250524 21 1 -0.000183956 -0.000310801 0.000299273 22 1 0.000272366 0.000840174 -0.000459650 23 1 -0.000141294 0.000902409 0.000759342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006635323 RMS 0.001666338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006193546 RMS 0.000790836 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.57D-03 DEPred=-1.66D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.4270D+00 6.1309D-01 Trust test= 9.47D-01 RLast= 2.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.00443 0.00504 0.00773 0.00944 Eigenvalues --- 0.01084 0.02060 0.02806 0.03307 0.03710 Eigenvalues --- 0.04165 0.04508 0.04706 0.04880 0.04958 Eigenvalues --- 0.05064 0.05143 0.05578 0.06887 0.06958 Eigenvalues --- 0.07634 0.07737 0.07961 0.07984 0.08259 Eigenvalues --- 0.08700 0.08921 0.08997 0.09809 0.10499 Eigenvalues --- 0.11383 0.11906 0.12277 0.15213 0.15996 Eigenvalues --- 0.16666 0.18493 0.20394 0.22099 0.25024 Eigenvalues --- 0.25756 0.27210 0.27583 0.28323 0.29593 Eigenvalues --- 0.29854 0.30199 0.31461 0.31472 0.31514 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.33207 Eigenvalues --- 0.35377 0.37227 0.37230 0.37604 0.38090 Eigenvalues --- 0.39836 0.40464 0.53946 RFO step: Lambda=-6.38782296D-04 EMin= 4.34523442D-03 Quartic linear search produced a step of -0.00680. Iteration 1 RMS(Cart)= 0.01567078 RMS(Int)= 0.00026935 Iteration 2 RMS(Cart)= 0.00031672 RMS(Int)= 0.00008992 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85992 0.00073 0.00012 -0.00144 -0.00133 2.85859 R2 2.54526 -0.00619 -0.00019 -0.01629 -0.01650 2.52876 R3 2.03531 0.00036 -0.00004 0.00268 0.00264 2.03795 R4 2.94361 -0.00249 -0.00008 -0.00586 -0.00596 2.93765 R5 2.09583 -0.00119 0.00006 -0.00569 -0.00563 2.09020 R6 2.93683 -0.00112 -0.00008 -0.00088 -0.00094 2.93588 R7 2.86016 0.00067 0.00012 -0.00153 -0.00142 2.85874 R8 2.94091 -0.00222 -0.00010 -0.00435 -0.00446 2.93645 R9 2.09604 -0.00122 0.00006 -0.00576 -0.00571 2.09033 R10 2.93737 -0.00113 -0.00008 -0.00080 -0.00086 2.93651 R11 2.03511 0.00039 -0.00004 0.00278 0.00274 2.03785 R12 2.09534 -0.00147 0.00004 -0.00614 -0.00610 2.08924 R13 2.94877 -0.00208 -0.00017 -0.00105 -0.00125 2.94752 R14 2.71943 0.00093 -0.00008 0.00472 0.00463 2.72405 R15 2.09454 -0.00132 0.00003 -0.00545 -0.00542 2.08912 R16 2.72706 -0.00041 -0.00008 0.00136 0.00131 2.72836 R17 2.08251 0.00008 0.00003 -0.00083 -0.00081 2.08171 R18 2.08721 -0.00004 0.00002 -0.00103 -0.00100 2.08620 R19 2.93006 -0.00316 -0.00005 -0.00721 -0.00721 2.92285 R20 2.08253 0.00009 0.00003 -0.00078 -0.00076 2.08177 R21 2.08717 -0.00003 0.00002 -0.00100 -0.00098 2.08620 R22 2.71818 0.00104 0.00004 0.00336 0.00337 2.72155 R23 2.71001 0.00148 -0.00011 0.00765 0.00753 2.71755 R24 2.07532 0.00058 -0.00011 0.00525 0.00514 2.08046 R25 2.07904 -0.00004 -0.00010 0.00345 0.00335 2.08239 A1 2.00242 0.00009 -0.00006 0.00159 0.00151 2.00393 A2 2.07965 -0.00006 0.00017 -0.00603 -0.00599 2.07366 A3 2.20105 -0.00002 -0.00011 0.00471 0.00447 2.20552 A4 1.89121 0.00022 0.00001 0.00430 0.00436 1.89557 A5 1.96027 0.00006 0.00003 -0.00015 -0.00016 1.96011 A6 1.87050 0.00042 0.00004 0.00426 0.00432 1.87482 A7 1.92586 -0.00012 -0.00007 0.00148 0.00139 1.92725 A8 1.85928 -0.00028 0.00011 -0.01062 -0.01056 1.84872 A9 1.95251 -0.00028 -0.00011 0.00036 0.00028 1.95279 A10 1.89227 0.00021 0.00000 0.00356 0.00362 1.89588 A11 1.95945 0.00011 0.00003 0.00009 0.00008 1.95953 A12 1.87050 0.00041 0.00005 0.00411 0.00417 1.87467 A13 1.92735 -0.00016 -0.00007 0.00061 0.00052 1.92787 A14 1.85761 -0.00025 0.00010 -0.00868 -0.00863 1.84898 A15 1.95240 -0.00031 -0.00010 0.00005 -0.00002 1.95237 A16 2.00206 0.00011 -0.00006 0.00179 0.00173 2.00378 A17 2.20143 -0.00004 -0.00011 0.00452 0.00429 2.20572 A18 2.07964 -0.00006 0.00017 -0.00608 -0.00602 2.07362 A19 1.94949 0.00057 -0.00013 0.00986 0.00967 1.95916 A20 1.91433 -0.00016 -0.00005 0.00065 0.00060 1.91493 A21 1.93855 -0.00062 0.00000 -0.00099 -0.00090 1.93766 A22 1.98825 0.00004 -0.00008 0.00497 0.00485 1.99310 A23 1.83137 -0.00049 0.00016 -0.01233 -0.01209 1.81928 A24 1.83722 0.00062 0.00012 -0.00366 -0.00371 1.83351 A25 1.91668 -0.00036 -0.00002 -0.00219 -0.00222 1.91446 A26 1.95033 0.00064 -0.00014 0.00997 0.00980 1.96013 A27 1.94058 -0.00070 0.00003 -0.00492 -0.00475 1.93583 A28 1.99253 -0.00006 -0.00007 0.00282 0.00276 1.99529 A29 1.83370 0.00092 0.00004 0.00208 0.00196 1.83565 A30 1.82477 -0.00047 0.00017 -0.00890 -0.00869 1.81608 A31 1.92661 0.00017 -0.00004 0.00134 0.00131 1.92792 A32 1.90622 -0.00003 0.00001 0.00027 0.00028 1.90650 A33 1.91952 -0.00020 -0.00006 -0.00005 -0.00013 1.91939 A34 1.85394 0.00001 0.00005 -0.00042 -0.00037 1.85357 A35 1.93672 0.00005 0.00006 -0.00447 -0.00440 1.93232 A36 1.91967 0.00000 -0.00002 0.00341 0.00340 1.92306 A37 1.91953 -0.00023 -0.00005 -0.00030 -0.00038 1.91915 A38 1.92628 0.00019 -0.00004 0.00169 0.00166 1.92794 A39 1.90631 -0.00002 0.00001 0.00036 0.00037 1.90668 A40 1.93661 0.00008 0.00005 -0.00446 -0.00440 1.93221 A41 1.91973 -0.00002 -0.00002 0.00339 0.00337 1.92311 A42 1.85424 -0.00001 0.00005 -0.00059 -0.00054 1.85370 A43 1.91528 -0.00104 -0.00015 -0.00345 -0.00424 1.91104 A44 1.91601 -0.00077 -0.00006 -0.00636 -0.00693 1.90908 A45 1.87370 0.00005 0.00015 -0.00778 -0.00810 1.86560 A46 1.87149 0.00026 -0.00002 0.00263 0.00267 1.87415 A47 1.89967 0.00079 -0.00012 0.01312 0.01302 1.91270 A48 1.88384 -0.00092 0.00011 -0.01096 -0.01078 1.87306 A49 1.91786 -0.00077 0.00005 -0.00914 -0.00899 1.90887 A50 2.01218 0.00059 -0.00016 0.01100 0.01073 2.02292 D1 -0.99539 -0.00008 -0.00008 0.00423 0.00420 -0.99119 D2 -3.12732 -0.00012 -0.00001 -0.00052 -0.00050 -3.12781 D3 1.00476 -0.00009 0.00008 -0.00384 -0.00375 1.00101 D4 2.13469 0.00011 0.00000 0.02816 0.02814 2.16283 D5 0.00276 0.00008 0.00007 0.02340 0.02344 0.02620 D6 -2.14834 0.00011 0.00016 0.02009 0.02019 -2.12815 D7 0.00079 -0.00001 -0.00001 -0.00012 -0.00013 0.00066 D8 3.13070 0.00021 0.00007 0.02322 0.02338 -3.12911 D9 -3.12836 -0.00022 -0.00009 -0.02590 -0.02609 3.12874 D10 0.00155 0.00000 -0.00002 -0.00256 -0.00259 -0.00104 D11 -3.11732 0.00021 -0.00013 0.00786 0.00774 -3.10959 D12 0.94433 -0.00014 0.00010 -0.00659 -0.00653 0.93781 D13 -1.07926 -0.00043 -0.00001 -0.00193 -0.00184 -1.08110 D14 -0.96450 0.00036 -0.00014 0.01147 0.01134 -0.95316 D15 3.09716 0.00000 0.00010 -0.00298 -0.00292 3.09423 D16 1.07357 -0.00029 -0.00002 0.00168 0.00177 1.07533 D17 1.15836 -0.00023 -0.00025 0.00620 0.00599 1.16435 D18 -1.06317 -0.00059 -0.00001 -0.00825 -0.00828 -1.07144 D19 -3.08676 -0.00088 -0.00012 -0.00359 -0.00359 -3.09035 D20 -0.95492 0.00027 -0.00008 0.00479 0.00470 -0.95022 D21 -3.09733 0.00020 -0.00009 0.00947 0.00938 -3.08795 D22 1.15346 0.00010 -0.00014 0.00900 0.00886 1.16231 D23 1.06654 0.00059 0.00001 0.00661 0.00662 1.07316 D24 -1.07586 0.00051 0.00000 0.01130 0.01130 -1.06456 D25 -3.10826 0.00042 -0.00005 0.01083 0.01077 -3.09749 D26 -3.11081 0.00009 -0.00008 0.00182 0.00175 -3.10906 D27 1.02997 0.00002 -0.00008 0.00650 0.00643 1.03640 D28 -1.00243 -0.00008 -0.00013 0.00603 0.00590 -0.99652 D29 0.99325 0.00013 0.00008 -0.00212 -0.00209 0.99116 D30 -2.13754 -0.00007 0.00001 -0.02378 -0.02375 -2.16129 D31 3.12726 0.00015 0.00001 0.00117 0.00115 3.12840 D32 -0.00353 -0.00006 -0.00006 -0.02048 -0.02052 -0.02405 D33 -1.00549 0.00011 -0.00007 0.00414 0.00406 -1.00142 D34 2.14692 -0.00009 -0.00014 -0.01751 -0.01760 2.12931 D35 -0.94111 0.00006 -0.00008 0.00199 0.00194 -0.93917 D36 3.11245 -0.00007 0.00012 -0.00764 -0.00753 3.10492 D37 1.08079 0.00056 -0.00002 0.00032 0.00021 1.08100 D38 -3.09457 -0.00012 -0.00007 -0.00088 -0.00092 -3.09549 D39 0.95899 -0.00025 0.00013 -0.01051 -0.01039 0.94861 D40 -1.07267 0.00038 -0.00001 -0.00255 -0.00265 -1.07532 D41 1.06606 0.00050 0.00003 0.00408 0.00412 1.07018 D42 -1.16356 0.00038 0.00024 -0.00555 -0.00535 -1.16891 D43 3.08796 0.00101 0.00009 0.00240 0.00239 3.09035 D44 3.09670 -0.00020 0.00008 -0.00950 -0.00942 3.08728 D45 -1.15431 -0.00011 0.00013 -0.00909 -0.00894 -1.16325 D46 0.95393 -0.00025 0.00007 -0.00474 -0.00466 0.94927 D47 1.07483 -0.00052 0.00000 -0.01134 -0.01134 1.06349 D48 3.10701 -0.00043 0.00005 -0.01092 -0.01087 3.09614 D49 -1.06794 -0.00056 -0.00001 -0.00657 -0.00658 -1.07452 D50 -1.03170 0.00002 0.00009 -0.00654 -0.00646 -1.03816 D51 1.00048 0.00011 0.00014 -0.00612 -0.00599 0.99449 D52 3.10872 -0.00003 0.00008 -0.00178 -0.00170 3.10701 D53 -0.00199 0.00004 -0.00002 0.00288 0.00288 0.00088 D54 2.20397 0.00056 -0.00026 0.01668 0.01641 2.22038 D55 -2.09043 0.00053 -0.00007 0.00864 0.00852 -2.08191 D56 -2.20162 -0.00061 0.00026 -0.01461 -0.01435 -2.21597 D57 0.00435 -0.00009 0.00001 -0.00081 -0.00081 0.00353 D58 1.99314 -0.00012 0.00020 -0.00885 -0.00871 1.98443 D59 2.08482 -0.00042 0.00003 -0.00003 0.00003 2.08486 D60 -1.99240 0.00010 -0.00022 0.01377 0.01357 -1.97883 D61 -0.00361 0.00007 -0.00002 0.00573 0.00567 0.00207 D62 1.89670 -0.00060 0.00023 -0.04146 -0.04126 1.85543 D63 -2.27728 -0.00055 0.00017 -0.03766 -0.03748 -2.31476 D64 -0.17396 -0.00045 0.00021 -0.03957 -0.03934 -0.21330 D65 -1.89191 0.00057 -0.00018 0.03364 0.03346 -1.85844 D66 0.18053 0.00032 -0.00016 0.02970 0.02951 0.21004 D67 2.28398 0.00046 -0.00014 0.02971 0.02949 2.31347 D68 0.00083 -0.00002 0.00000 -0.00013 -0.00013 0.00070 D69 2.13714 0.00013 -0.00004 -0.00119 -0.00124 2.13590 D70 -2.09946 0.00016 0.00004 -0.00253 -0.00249 -2.10194 D71 -2.13597 -0.00013 0.00005 0.00122 0.00127 -2.13471 D72 0.00034 0.00001 0.00000 0.00015 0.00015 0.00049 D73 2.04693 0.00005 0.00009 -0.00118 -0.00109 2.04583 D74 2.10096 -0.00017 -0.00004 0.00233 0.00230 2.10326 D75 -2.04592 -0.00003 -0.00008 0.00127 0.00118 -2.04473 D76 0.00067 0.00000 0.00000 -0.00007 -0.00006 0.00061 D77 0.29017 0.00059 -0.00030 0.05870 0.05834 0.34850 D78 2.31068 -0.00033 -0.00011 0.04345 0.04321 2.35389 D79 -1.78493 0.00105 -0.00038 0.06679 0.06656 -1.71837 D80 -0.29267 -0.00060 0.00028 -0.05422 -0.05383 -0.34649 D81 -2.30498 -0.00046 0.00016 -0.04788 -0.04763 -2.35261 D82 1.77069 -0.00005 0.00025 -0.04803 -0.04781 1.72288 Item Value Threshold Converged? Maximum Force 0.006194 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.130900 0.001800 NO RMS Displacement 0.015756 0.001200 NO Predicted change in Energy=-3.281994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453050 0.270158 -0.013439 2 6 0 0.053405 0.133002 -0.019788 3 6 0 -0.821732 2.589295 0.017963 4 6 0 -1.902194 1.530538 0.006400 5 6 0 0.617069 0.909654 -1.242767 6 1 0 1.716158 0.821914 -1.324073 7 6 0 0.092920 2.378541 -1.220428 8 1 0 0.885465 3.145928 -1.292195 9 1 0 -1.238721 3.613841 0.020770 10 1 0 0.378621 -0.923748 -0.050375 11 6 0 0.074197 2.325778 1.259969 12 1 0 0.914219 3.037915 1.286919 13 1 0 -0.512983 2.507209 2.177058 14 6 0 0.592703 0.868741 1.237800 15 1 0 1.693991 0.846899 1.254091 16 1 0 0.260401 0.332318 2.143653 17 8 0 0.124749 0.355254 -2.478973 18 8 0 -0.655216 2.531538 -2.445746 19 6 0 -0.861697 1.239899 -3.043293 20 1 0 -2.934634 1.841414 0.024779 21 1 0 -2.056325 -0.623758 -0.013119 22 1 0 -0.640619 1.336611 -4.117453 23 1 0 -1.871048 0.877282 -2.790266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512700 0.000000 3 C 2.403736 2.607808 0.000000 4 C 1.338164 2.403781 1.512778 0.000000 5 C 2.491103 1.554536 2.545737 2.879688 0.000000 6 H 3.473626 2.222725 3.371288 3.919793 1.105580 7 C 2.879606 2.546673 1.553904 2.490923 1.559763 8 H 3.920960 3.374769 2.222808 3.473741 2.252865 9 H 3.350720 3.713148 1.106156 2.186448 3.514698 10 H 2.186731 1.106084 3.713083 3.350949 2.200004 11 C 2.860005 2.538991 1.553933 2.471834 2.926398 12 H 3.867218 3.299546 2.196596 3.441526 3.319202 13 H 3.269007 3.283867 2.182603 2.756003 3.940102 14 C 2.471641 1.553603 2.539475 2.859867 2.481024 15 H 3.441385 2.196346 3.300427 3.867382 2.719926 16 H 2.755508 2.182441 3.283826 3.268088 3.453747 17 O 2.928403 2.470238 3.481588 3.415680 1.441508 18 O 3.415625 3.484307 2.470005 2.927452 2.386708 19 C 3.235754 3.347270 3.345706 3.235387 2.353233 20 H 2.159953 3.442242 2.241367 1.078384 3.884513 21 H 1.078437 2.241360 3.442222 2.159891 3.318196 22 H 4.317441 4.326801 4.324776 4.316867 3.166684 23 H 2.872992 3.454420 3.452275 2.872116 2.930277 6 7 8 9 10 6 H 0.000000 7 C 2.251385 0.000000 8 H 2.468220 1.105514 0.000000 9 H 4.281912 2.199955 2.540666 0.000000 10 H 2.541386 3.515076 4.285005 4.817734 0.000000 11 C 3.411000 2.481029 2.800775 2.217763 3.516973 12 H 3.517250 2.719577 2.581535 2.563196 4.215447 13 H 4.479644 3.453489 3.794646 2.530002 4.186632 14 C 2.797773 2.927826 3.416455 3.517222 2.217712 15 H 2.578379 3.321536 3.524602 4.216378 2.562620 16 H 3.792631 3.941081 4.484657 4.185975 2.530896 17 O 2.020928 2.382990 3.126499 4.327372 2.756516 18 O 3.131196 1.443787 2.020360 2.756004 4.329622 19 C 3.126623 2.351730 3.122798 3.894384 3.895807 20 H 4.948601 3.317398 4.246096 2.453087 4.316181 21 H 4.247376 3.884669 4.949818 4.315885 2.453639 22 H 3.690838 3.164878 3.685735 4.761133 4.763317 23 H 3.875672 2.928368 3.871606 3.973728 3.976395 11 12 13 14 15 11 C 0.000000 12 H 1.101591 0.000000 13 H 1.103970 1.763775 0.000000 14 C 1.546705 2.193422 2.188453 0.000000 15 H 2.193366 2.325871 2.911913 1.101625 0.000000 16 H 2.188482 2.912340 2.308547 1.103967 1.763887 17 O 4.226725 4.690616 5.168775 3.781144 4.079215 18 O 3.782421 4.080727 4.625056 4.229741 4.695272 19 C 4.535757 5.013729 5.383283 4.536606 5.015326 20 H 3.288368 4.223539 3.307564 3.854818 4.891261 21 H 3.854820 4.891020 4.120890 3.287812 4.222976 22 H 5.514171 5.875304 6.403707 5.515317 5.877389 23 H 4.720860 5.389757 5.401417 4.721807 5.391405 16 17 18 19 20 16 H 0.000000 17 O 4.624672 0.000000 18 O 5.170832 2.312069 0.000000 19 C 5.383977 1.440184 1.438064 0.000000 20 H 4.120102 4.223419 3.431546 3.751260 0.000000 21 H 3.306503 3.434528 4.223349 3.752640 2.617238 22 H 6.404833 2.057539 2.054913 1.100931 4.761871 23 H 5.402186 2.086294 2.081707 1.101954 3.159943 21 22 23 21 H 0.000000 22 H 4.763699 0.000000 23 H 3.162277 1.867181 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597835 0.666900 1.468118 2 6 0 -0.728542 1.303555 0.102158 3 6 0 -0.725378 -1.304248 0.098355 4 6 0 -0.596669 -0.671262 1.466295 5 6 0 0.424229 0.781602 -0.800763 6 1 0 0.405001 1.235705 -1.808596 7 6 0 0.426431 -0.778159 -0.802303 8 1 0 0.412065 -1.232504 -1.810035 9 1 0 -0.706372 -2.409289 0.144258 10 1 0 -0.710878 2.408439 0.150524 11 6 0 -2.040417 -0.774030 -0.537450 12 1 0 -2.156550 -1.161932 -1.561924 13 1 0 -2.902138 -1.157127 0.036505 14 6 0 -2.042461 0.772671 -0.534600 15 1 0 -2.160134 1.163932 -1.557656 16 1 0 -2.904822 1.151414 0.041275 17 8 0 1.709553 1.157254 -0.267123 18 8 0 1.713000 -1.154813 -0.266212 19 6 0 2.348113 0.001076 0.307007 20 1 0 -0.524602 -1.311986 2.330698 21 1 0 -0.527768 1.305247 2.334507 22 1 0 3.395509 0.001489 -0.032123 23 1 0 2.195444 -0.001536 1.398331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0306857 1.1696300 1.0595545 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 388.0048572696 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001336 -0.000239 -0.000287 Ang= -0.16 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) = -0.113870308527 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9970 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 0.000082801 -0.004198550 0.001159662 2 6 0.001317169 0.001300712 -0.000984030 3 6 0.001752223 -0.000068597 -0.000631729 4 6 -0.002499620 0.003257600 0.001121085 5 6 -0.001112594 0.001247902 0.000539359 6 1 0.000069767 -0.000120424 0.000072046 7 6 -0.000628215 -0.000866927 0.000048126 8 1 0.000105463 -0.000001403 0.000229536 9 1 -0.000041316 0.000431326 0.000110858 10 1 0.000214011 -0.000384090 0.000115959 11 6 -0.000353594 -0.000309545 0.000290937 12 1 0.000310133 0.000533900 -0.000084098 13 1 -0.000181812 0.000139805 0.000244974 14 6 -0.000427422 0.000096552 0.000341722 15 1 0.000572163 -0.000221203 -0.000075942 16 1 -0.000044008 -0.000230237 0.000246883 17 8 0.000199559 -0.000069521 -0.002373265 18 8 0.001257667 0.000670294 -0.000736573 19 6 -0.001303127 -0.000876545 0.000347722 20 1 -0.000231238 -0.000087077 -0.000490554 21 1 -0.000224677 -0.000054770 -0.000531038 22 1 -0.000227887 -0.000323541 0.001085937 23 1 0.001394555 0.000134339 -0.000047577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198550 RMS 0.000978646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003366368 RMS 0.000440991 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.16D-04 DEPred=-3.28D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.4270D+00 5.5143D-01 Trust test= 9.61D-01 RLast= 1.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00442 0.00450 0.00505 0.00614 0.00819 Eigenvalues --- 0.01070 0.02091 0.02910 0.03325 0.03698 Eigenvalues --- 0.04125 0.04502 0.04762 0.04892 0.04974 Eigenvalues --- 0.05063 0.05148 0.05546 0.06840 0.07003 Eigenvalues --- 0.07577 0.07738 0.07973 0.07975 0.08492 Eigenvalues --- 0.08722 0.08928 0.09712 0.09860 0.10499 Eigenvalues --- 0.11639 0.11920 0.12509 0.15329 0.15995 Eigenvalues --- 0.16717 0.18482 0.20709 0.22645 0.25152 Eigenvalues --- 0.25742 0.27187 0.27588 0.28393 0.29449 Eigenvalues --- 0.30046 0.31099 0.31461 0.31495 0.31568 Eigenvalues --- 0.31581 0.31582 0.31582 0.31926 0.32958 Eigenvalues --- 0.37091 0.37229 0.37230 0.37666 0.38888 Eigenvalues --- 0.39331 0.40429 0.57565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.37610739D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97051 0.02949 Iteration 1 RMS(Cart)= 0.01850787 RMS(Int)= 0.00035711 Iteration 2 RMS(Cart)= 0.00039073 RMS(Int)= 0.00011540 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85859 0.00115 0.00004 0.00238 0.00244 2.86103 R2 2.52876 0.00337 0.00049 0.00381 0.00435 2.53311 R3 2.03795 0.00017 -0.00008 0.00155 0.00147 2.03942 R4 2.93765 0.00030 0.00018 -0.00195 -0.00180 2.93585 R5 2.09020 0.00043 0.00017 -0.00166 -0.00149 2.08870 R6 2.93588 0.00045 0.00003 0.00183 0.00186 2.93774 R7 2.85874 0.00116 0.00004 0.00234 0.00240 2.86114 R8 2.93645 0.00038 0.00013 -0.00041 -0.00029 2.93616 R9 2.09033 0.00042 0.00017 -0.00173 -0.00156 2.08877 R10 2.93651 0.00028 0.00003 0.00142 0.00145 2.93796 R11 2.03785 0.00019 -0.00008 0.00164 0.00156 2.03941 R12 2.08924 0.00007 0.00018 -0.00282 -0.00264 2.08660 R13 2.94752 -0.00051 0.00004 -0.00329 -0.00329 2.94423 R14 2.72405 0.00112 -0.00014 0.00517 0.00501 2.72907 R15 2.08912 0.00006 0.00016 -0.00246 -0.00230 2.08682 R16 2.72836 -0.00001 -0.00004 0.00136 0.00136 2.72972 R17 2.08171 0.00058 0.00002 0.00132 0.00134 2.08305 R18 2.08620 0.00032 0.00003 0.00038 0.00041 2.08661 R19 2.92285 0.00042 0.00021 -0.00138 -0.00117 2.92168 R20 2.08177 0.00058 0.00002 0.00133 0.00135 2.08312 R21 2.08620 0.00033 0.00003 0.00041 0.00044 2.08664 R22 2.72155 -0.00096 -0.00010 -0.00391 -0.00403 2.71753 R23 2.71755 0.00047 -0.00022 0.00527 0.00503 2.72258 R24 2.08046 -0.00113 -0.00015 0.00011 -0.00004 2.08042 R25 2.08239 -0.00133 -0.00010 -0.00131 -0.00141 2.08098 A1 2.00393 -0.00064 -0.00004 -0.00180 -0.00188 2.00205 A2 2.07366 0.00048 0.00018 -0.00075 -0.00099 2.07267 A3 2.20552 0.00017 -0.00013 0.00306 0.00251 2.20803 A4 1.89557 0.00043 -0.00013 0.00589 0.00579 1.90136 A5 1.96011 -0.00030 0.00000 -0.00112 -0.00117 1.95894 A6 1.87482 0.00005 -0.00013 -0.00012 -0.00022 1.87460 A7 1.92725 0.00001 -0.00004 -0.00002 -0.00006 1.92719 A8 1.84872 -0.00012 0.00031 -0.00402 -0.00374 1.84497 A9 1.95279 -0.00004 -0.00001 -0.00056 -0.00056 1.95223 A10 1.89588 0.00033 -0.00011 0.00480 0.00473 1.90061 A11 1.95953 -0.00029 0.00000 -0.00073 -0.00078 1.95875 A12 1.87467 0.00012 -0.00012 0.00008 -0.00002 1.87465 A13 1.92787 0.00008 -0.00002 -0.00053 -0.00055 1.92732 A14 1.84898 -0.00016 0.00025 -0.00289 -0.00267 1.84631 A15 1.95237 -0.00006 0.00000 -0.00066 -0.00065 1.95173 A16 2.00378 -0.00060 -0.00005 -0.00160 -0.00166 2.00212 A17 2.20572 0.00014 -0.00013 0.00284 0.00233 2.20805 A18 2.07362 0.00046 0.00018 -0.00082 -0.00103 2.07259 A19 1.95916 -0.00020 -0.00029 0.00384 0.00352 1.96268 A20 1.91493 0.00017 -0.00002 0.00076 0.00076 1.91569 A21 1.93766 0.00012 0.00003 0.00425 0.00439 1.94204 A22 1.99310 -0.00019 -0.00014 0.00107 0.00094 1.99404 A23 1.81928 -0.00015 0.00036 -0.00901 -0.00860 1.81069 A24 1.83351 0.00028 0.00011 -0.00151 -0.00159 1.83192 A25 1.91446 0.00034 0.00007 -0.00038 -0.00033 1.91413 A26 1.96013 -0.00026 -0.00029 0.00453 0.00422 1.96434 A27 1.93583 0.00025 0.00014 0.00170 0.00197 1.93780 A28 1.99529 -0.00022 -0.00008 -0.00013 -0.00016 1.99513 A29 1.83565 -0.00014 -0.00006 -0.00196 -0.00218 1.83347 A30 1.81608 0.00004 0.00026 -0.00429 -0.00401 1.81206 A31 1.92792 -0.00016 -0.00004 -0.00072 -0.00076 1.92716 A32 1.90650 -0.00004 -0.00001 0.00011 0.00010 1.90661 A33 1.91939 0.00005 0.00000 -0.00049 -0.00049 1.91890 A34 1.85357 -0.00001 0.00001 -0.00089 -0.00088 1.85269 A35 1.93232 -0.00014 0.00013 -0.00112 -0.00099 1.93133 A36 1.92306 0.00030 -0.00010 0.00315 0.00305 1.92611 A37 1.91915 0.00011 0.00001 -0.00051 -0.00051 1.91864 A38 1.92794 -0.00018 -0.00005 -0.00045 -0.00049 1.92745 A39 1.90668 -0.00004 -0.00001 0.00016 0.00015 1.90683 A40 1.93221 -0.00014 0.00013 -0.00107 -0.00094 1.93127 A41 1.92311 0.00026 -0.00010 0.00304 0.00294 1.92605 A42 1.85370 -0.00001 0.00002 -0.00114 -0.00113 1.85257 A43 1.91104 -0.00055 0.00012 -0.00733 -0.00789 1.90315 A44 1.90908 -0.00016 0.00020 -0.00690 -0.00727 1.90181 A45 1.86560 0.00033 0.00024 -0.00729 -0.00760 1.85800 A46 1.87415 -0.00049 -0.00008 -0.00203 -0.00202 1.87214 A47 1.91270 -0.00019 -0.00038 0.00499 0.00472 1.91742 A48 1.87306 -0.00006 0.00032 -0.00351 -0.00306 1.87000 A49 1.90887 0.00033 0.00027 -0.00158 -0.00122 1.90765 A50 2.02292 0.00010 -0.00032 0.00803 0.00770 2.03062 D1 -0.99119 0.00016 -0.00012 0.00395 0.00384 -0.98735 D2 -3.12781 0.00004 0.00001 0.00059 0.00062 -3.12719 D3 1.00101 0.00025 0.00011 0.00212 0.00223 1.00324 D4 2.16283 -0.00019 -0.00083 -0.03756 -0.03834 2.12449 D5 0.02620 -0.00031 -0.00069 -0.04091 -0.04156 -0.01535 D6 -2.12815 -0.00010 -0.00060 -0.03939 -0.03995 -2.16810 D7 0.00066 -0.00005 0.00000 -0.00053 -0.00053 0.00014 D8 -3.12911 -0.00040 -0.00069 -0.04341 -0.04418 3.10990 D9 3.12874 0.00033 0.00077 0.04459 0.04545 -3.10900 D10 -0.00104 -0.00002 0.00008 0.00172 0.00180 0.00076 D11 -3.10959 0.00012 -0.00023 0.00182 0.00161 -3.10798 D12 0.93781 0.00040 0.00019 -0.00320 -0.00302 0.93479 D13 -1.08110 -0.00011 0.00005 -0.00429 -0.00410 -1.08519 D14 -0.95316 0.00005 -0.00033 0.00434 0.00401 -0.94915 D15 3.09423 0.00032 0.00009 -0.00067 -0.00062 3.09362 D16 1.07533 -0.00019 -0.00005 -0.00176 -0.00170 1.07364 D17 1.16435 -0.00007 -0.00018 0.00121 0.00102 1.16537 D18 -1.07144 0.00020 0.00024 -0.00381 -0.00360 -1.07504 D19 -3.09035 -0.00031 0.00011 -0.00490 -0.00468 -3.09502 D20 -0.95022 -0.00068 -0.00014 -0.00247 -0.00263 -0.95285 D21 -3.08795 -0.00045 -0.00028 -0.00048 -0.00078 -3.08872 D22 1.16231 -0.00031 -0.00026 0.00107 0.00079 1.16310 D23 1.07316 -0.00023 -0.00020 0.00227 0.00209 1.07525 D24 -1.06456 0.00000 -0.00033 0.00426 0.00394 -1.06062 D25 -3.09749 0.00014 -0.00032 0.00581 0.00551 -3.09198 D26 -3.10906 -0.00031 -0.00005 -0.00061 -0.00065 -3.10971 D27 1.03640 -0.00008 -0.00019 0.00138 0.00120 1.03760 D28 -0.99652 0.00006 -0.00017 0.00293 0.00276 -0.99376 D29 0.99116 -0.00021 0.00006 -0.00242 -0.00237 0.98879 D30 -2.16129 0.00011 0.00070 0.03700 0.03767 -2.12362 D31 3.12840 -0.00007 -0.00003 -0.00022 -0.00027 3.12814 D32 -0.02405 0.00025 0.00061 0.03920 0.03978 0.01573 D33 -1.00142 -0.00025 -0.00012 -0.00147 -0.00159 -1.00302 D34 2.12931 0.00007 0.00052 0.03795 0.03845 2.16776 D35 -0.93917 -0.00030 -0.00006 0.00016 0.00011 -0.93906 D36 3.10492 -0.00008 0.00022 -0.00290 -0.00270 3.10222 D37 1.08100 -0.00013 -0.00001 -0.00147 -0.00160 1.07940 D38 -3.09549 -0.00021 0.00003 -0.00180 -0.00174 -3.09723 D39 0.94861 0.00001 0.00031 -0.00486 -0.00455 0.94405 D40 -1.07532 -0.00004 0.00008 -0.00343 -0.00345 -1.07877 D41 1.07018 -0.00009 -0.00012 0.00106 0.00097 1.07115 D42 -1.16891 0.00014 0.00016 -0.00200 -0.00184 -1.17075 D43 3.09035 0.00008 -0.00007 -0.00057 -0.00074 3.08961 D44 3.08728 0.00040 0.00028 0.00020 0.00049 3.08778 D45 -1.16325 0.00028 0.00026 -0.00123 -0.00095 -1.16420 D46 0.94927 0.00065 0.00014 0.00243 0.00258 0.95185 D47 1.06349 0.00005 0.00033 -0.00394 -0.00363 1.05986 D48 3.09614 -0.00008 0.00032 -0.00537 -0.00507 3.09107 D49 -1.07452 0.00029 0.00019 -0.00171 -0.00155 -1.07607 D50 -1.03816 0.00008 0.00019 -0.00109 -0.00091 -1.03907 D51 0.99449 -0.00004 0.00018 -0.00252 -0.00235 0.99213 D52 3.10701 0.00033 0.00005 0.00114 0.00117 3.10819 D53 0.00088 -0.00003 -0.00008 0.00195 0.00187 0.00275 D54 2.22038 -0.00028 -0.00048 0.00767 0.00717 2.22755 D55 -2.08191 -0.00042 -0.00025 0.00125 0.00094 -2.08097 D56 -2.21597 0.00025 0.00042 -0.00471 -0.00428 -2.22025 D57 0.00353 0.00000 0.00002 0.00101 0.00102 0.00456 D58 1.98443 -0.00014 0.00026 -0.00541 -0.00521 1.97922 D59 2.08486 0.00035 0.00000 0.00650 0.00653 2.09139 D60 -1.97883 0.00010 -0.00040 0.01222 0.01183 -1.96699 D61 0.00207 -0.00004 -0.00017 0.00580 0.00561 0.00767 D62 1.85543 0.00010 0.00122 -0.04019 -0.03898 1.81645 D63 -2.31476 -0.00017 0.00111 -0.03878 -0.03765 -2.35242 D64 -0.21330 -0.00032 0.00116 -0.04240 -0.04122 -0.25452 D65 -1.85844 -0.00014 -0.00099 0.03284 0.03181 -1.82663 D66 0.21004 0.00031 -0.00087 0.03212 0.03116 0.24120 D67 2.31347 0.00001 -0.00087 0.02911 0.02816 2.34163 D68 0.00070 0.00001 0.00000 -0.00009 -0.00009 0.00061 D69 2.13590 -0.00024 0.00004 -0.00172 -0.00168 2.13422 D70 -2.10194 -0.00018 0.00007 -0.00191 -0.00183 -2.10378 D71 -2.13471 0.00027 -0.00004 0.00190 0.00186 -2.13284 D72 0.00049 0.00001 0.00000 0.00028 0.00027 0.00076 D73 2.04583 0.00008 0.00003 0.00009 0.00012 2.04595 D74 2.10326 0.00019 -0.00007 0.00174 0.00167 2.10493 D75 -2.04473 -0.00007 -0.00003 0.00012 0.00008 -2.04465 D76 0.00061 0.00000 0.00000 -0.00007 -0.00007 0.00054 D77 0.34850 0.00053 -0.00172 0.06313 0.06131 0.40982 D78 2.35389 0.00038 -0.00127 0.05457 0.05319 2.40708 D79 -1.71837 0.00005 -0.00196 0.06647 0.06456 -1.65381 D80 -0.34649 -0.00068 0.00159 -0.05926 -0.05765 -0.40415 D81 -2.35261 -0.00025 0.00140 -0.05170 -0.05024 -2.40286 D82 1.72288 -0.00054 0.00141 -0.05830 -0.05697 1.66590 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.142336 0.001800 NO RMS Displacement 0.018579 0.001200 NO Predicted change in Energy=-1.444867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454646 0.269709 -0.018447 2 6 0 0.053296 0.134609 -0.023960 3 6 0 -0.820438 2.589799 0.015561 4 6 0 -1.904022 1.532441 0.001977 5 6 0 0.625023 0.914662 -1.239799 6 1 0 1.722793 0.826248 -1.319184 7 6 0 0.101112 2.381793 -1.217979 8 1 0 0.892787 3.148377 -1.289187 9 1 0 -1.235756 3.614133 0.018484 10 1 0 0.378586 -0.921258 -0.055656 11 6 0 0.072653 2.324635 1.260216 12 1 0 0.914111 3.036129 1.288361 13 1 0 -0.515878 2.508559 2.176204 14 6 0 0.590541 0.868048 1.237060 15 1 0 1.692544 0.846879 1.254346 16 1 0 0.258851 0.328068 2.141307 17 8 0 0.145540 0.366055 -2.486686 18 8 0 -0.638696 2.534249 -2.449254 19 6 0 -0.871010 1.232053 -3.020230 20 1 0 -2.936137 1.847110 -0.018328 21 1 0 -2.056240 -0.625359 -0.058978 22 1 0 -0.693039 1.316216 -4.103395 23 1 0 -1.866294 0.873067 -2.714945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513991 0.000000 3 C 2.405451 2.606324 0.000000 4 C 1.340467 2.405349 1.514049 0.000000 5 C 2.496535 1.553583 2.543888 2.884394 0.000000 6 H 3.478185 2.223329 3.370412 3.924024 1.104182 7 C 2.884469 2.545153 1.553751 2.496048 1.558022 8 H 3.925806 3.374662 2.224751 3.478577 2.250249 9 H 3.351783 3.710868 1.105332 2.186388 3.511825 10 H 2.186441 1.105293 3.710828 3.351755 2.198528 11 C 2.861878 2.538837 1.554700 2.473456 2.922878 12 H 3.869347 3.298789 2.197247 3.443507 3.312973 13 H 3.272649 3.286383 2.183514 2.758082 3.938431 14 C 2.473277 1.554585 2.539162 2.861764 2.477538 15 H 3.443535 2.197391 3.299611 3.869588 2.713845 16 H 2.757538 2.183589 3.286196 3.271891 3.451094 17 O 2.943141 2.475297 3.484162 3.428499 1.444161 18 O 3.420927 3.481260 2.472130 2.934826 2.383868 19 C 3.205844 3.322102 3.325967 3.207972 2.347080 20 H 2.164027 3.445200 2.242525 1.079208 3.878571 21 H 1.079214 2.242525 3.445287 2.164021 3.309860 22 H 4.285093 4.312192 4.313241 4.285711 3.177848 23 H 2.793671 3.386967 3.390670 2.796044 2.895591 6 7 8 9 10 6 H 0.000000 7 C 2.249402 0.000000 8 H 2.466190 1.104296 0.000000 9 H 4.279564 2.198799 2.541186 0.000000 10 H 2.541097 3.512567 4.283448 4.814703 0.000000 11 C 3.409022 2.479018 2.801898 2.217350 3.515812 12 H 3.512383 2.714934 2.580080 2.562930 4.213559 13 H 4.478789 3.452133 3.795081 2.529086 4.188664 14 C 2.796091 2.925437 3.416603 3.515860 2.217578 15 H 2.573791 3.316777 3.522225 4.214261 2.562986 16 H 3.790291 3.940491 4.486012 4.187893 2.530177 17 O 2.015581 2.382182 3.119888 4.328263 2.760687 18 O 3.125853 1.444506 2.017015 2.759051 4.324893 19 C 3.128266 2.348411 3.127265 3.878289 3.871297 20 H 4.943685 3.309068 4.238990 2.452554 4.318871 21 H 4.239855 3.878197 4.944821 4.318852 2.452741 22 H 3.718621 3.176753 3.713681 4.750248 4.747511 23 H 3.851219 2.896179 3.849980 3.922072 3.915470 11 12 13 14 15 11 C 0.000000 12 H 1.102301 0.000000 13 H 1.104187 1.763934 0.000000 14 C 1.546088 2.192694 2.190304 0.000000 15 H 2.192679 2.323775 2.913439 1.102342 0.000000 16 H 2.190267 2.913842 2.314295 1.104200 1.763898 17 O 4.228549 4.687322 5.174006 3.783689 4.076731 18 O 3.782873 4.078341 4.627160 4.228021 4.690261 19 C 4.517350 5.000531 5.362696 4.515877 4.999217 20 H 3.303865 4.236227 3.333337 3.869370 4.903555 21 H 3.869744 4.903550 4.146106 3.303850 4.236234 22 H 5.511037 5.883203 6.394250 5.510798 5.883594 23 H 4.654941 5.332538 5.331209 4.653430 5.331162 16 17 18 19 20 16 H 0.000000 17 O 4.629535 0.000000 18 O 5.171661 2.305969 0.000000 19 C 5.360526 1.438053 1.440727 0.000000 20 H 4.144812 4.216996 3.414645 3.695195 0.000000 21 H 3.333155 3.424105 4.207846 3.691038 2.624686 22 H 6.393656 2.054208 2.054931 1.100911 4.690535 23 H 5.328832 2.087257 2.082574 1.101209 3.060240 21 22 23 21 H 0.000000 22 H 4.688853 0.000000 23 H 3.055408 1.871017 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592781 0.664000 1.474063 2 6 0 -0.722689 1.302857 0.107624 3 6 0 -0.724788 -1.303442 0.096405 4 6 0 -0.593958 -0.676454 1.468307 5 6 0 0.422140 0.781134 -0.803853 6 1 0 0.402441 1.237983 -1.808900 7 6 0 0.422838 -0.776879 -0.809038 8 1 0 0.408137 -1.228188 -1.816795 9 1 0 -0.707518 -2.407855 0.138026 10 1 0 -0.702540 2.406802 0.158345 11 6 0 -2.041033 -0.769346 -0.535522 12 1 0 -2.158250 -1.153413 -1.562080 13 1 0 -2.902484 -1.155566 0.037163 14 6 0 -2.040033 0.776725 -0.528398 15 1 0 -2.157537 1.170338 -1.551345 16 1 0 -2.900706 1.158702 0.048312 17 8 0 1.716933 1.152816 -0.283310 18 8 0 1.713713 -1.153150 -0.281156 19 6 0 2.326008 0.001218 0.325661 20 1 0 -0.484920 -1.322356 2.325985 21 1 0 -0.481960 1.302304 2.337191 22 1 0 3.386767 -0.001564 0.031064 23 1 0 2.119180 -0.003386 1.407262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0263815 1.1719922 1.0638823 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 388.1666402944 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001115 -0.000554 0.000645 Ang= -0.16 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) = -0.113939992247 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9970 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 0.000014010 -0.001353197 -0.001742076 2 6 0.000902782 0.001536284 0.001005458 3 6 0.001763101 -0.000550647 0.001140558 4 6 -0.000849476 0.001097340 -0.001590070 5 6 -0.001339689 -0.000296896 -0.000777172 6 1 0.000867266 -0.000216076 0.000532265 7 6 -0.001819293 -0.000461505 -0.000619467 8 1 0.000434342 0.000536236 0.000610637 9 1 -0.000253546 0.000780538 0.000123533 10 1 0.000295457 -0.000786338 0.000125366 11 6 -0.000465771 0.000187065 0.000211784 12 1 0.000063774 0.000388778 -0.000050683 13 1 -0.000098777 -0.000100949 0.000107777 14 6 -0.000233114 -0.000403489 0.000304795 15 1 0.000278797 -0.000269036 -0.000062162 16 1 -0.000143861 0.000002383 0.000099266 17 8 0.000294740 -0.000331085 -0.000622461 18 8 0.000663707 -0.000335182 -0.000807087 19 6 -0.001057578 0.000970949 -0.000635947 20 1 0.000292306 -0.000467131 0.001046196 21 1 -0.000051665 0.000523672 0.001104782 22 1 -0.000554774 -0.000370694 0.001173876 23 1 0.000997263 -0.000081020 -0.000679164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819293 RMS 0.000755363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272977 RMS 0.000317248 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.97D-05 DEPred=-1.44D-04 R= 4.82D-01 Trust test= 4.82D-01 RLast= 2.05D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00320 0.00443 0.00511 0.00810 0.01068 Eigenvalues --- 0.01098 0.02094 0.02920 0.03332 0.03695 Eigenvalues --- 0.04110 0.04510 0.04754 0.04972 0.05022 Eigenvalues --- 0.05063 0.05131 0.05553 0.06845 0.07041 Eigenvalues --- 0.07676 0.07736 0.07969 0.07976 0.08480 Eigenvalues --- 0.08664 0.08991 0.09738 0.10391 0.10539 Eigenvalues --- 0.11565 0.11917 0.12568 0.15344 0.15969 Eigenvalues --- 0.16702 0.18456 0.20756 0.22612 0.25215 Eigenvalues --- 0.25729 0.27190 0.27580 0.28315 0.29577 Eigenvalues --- 0.30081 0.30848 0.31461 0.31487 0.31557 Eigenvalues --- 0.31581 0.31582 0.31587 0.31623 0.33457 Eigenvalues --- 0.37153 0.37230 0.37239 0.37702 0.38397 Eigenvalues --- 0.39092 0.41229 0.58255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.32864683D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64303 0.45662 -0.09965 Iteration 1 RMS(Cart)= 0.00821213 RMS(Int)= 0.00013512 Iteration 2 RMS(Cart)= 0.00012220 RMS(Int)= 0.00003498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86103 0.00017 -0.00100 0.00202 0.00103 2.86206 R2 2.53311 0.00051 -0.00320 0.00635 0.00319 2.53630 R3 2.03942 -0.00045 -0.00026 0.00017 -0.00009 2.03933 R4 2.93585 0.00040 0.00005 0.00009 0.00013 2.93598 R5 2.08870 0.00083 -0.00003 0.00079 0.00077 2.08947 R6 2.93774 0.00005 -0.00076 0.00151 0.00075 2.93849 R7 2.86114 0.00018 -0.00100 0.00197 0.00099 2.86213 R8 2.93616 0.00035 -0.00034 0.00105 0.00070 2.93686 R9 2.08877 0.00082 -0.00001 0.00073 0.00072 2.08949 R10 2.93796 -0.00003 -0.00060 0.00102 0.00042 2.93837 R11 2.03941 -0.00044 -0.00028 0.00024 -0.00004 2.03936 R12 2.08660 0.00084 0.00034 0.00006 0.00040 2.08700 R13 2.94423 0.00052 0.00105 -0.00108 -0.00005 2.94419 R14 2.72907 0.00066 -0.00133 0.00408 0.00276 2.73182 R15 2.08682 0.00064 0.00028 -0.00006 0.00022 2.08704 R16 2.72972 0.00050 -0.00036 0.00155 0.00119 2.73091 R17 2.08305 0.00030 -0.00056 0.00152 0.00096 2.08401 R18 2.08661 0.00013 -0.00025 0.00059 0.00034 2.08695 R19 2.92168 0.00037 -0.00030 0.00018 -0.00014 2.92155 R20 2.08312 0.00028 -0.00056 0.00150 0.00094 2.08407 R21 2.08664 0.00012 -0.00025 0.00060 0.00035 2.08699 R22 2.71753 0.00045 0.00177 -0.00165 0.00012 2.71765 R23 2.72258 -0.00013 -0.00105 0.00287 0.00182 2.72440 R24 2.08042 -0.00127 0.00053 -0.00218 -0.00165 2.07877 R25 2.08098 -0.00106 0.00084 -0.00270 -0.00186 2.07912 A1 2.00205 -0.00006 0.00082 -0.00174 -0.00094 2.00111 A2 2.07267 0.00039 -0.00024 0.00150 0.00105 2.07371 A3 2.20803 -0.00032 -0.00045 0.00093 0.00027 2.20830 A4 1.90136 -0.00018 -0.00163 0.00267 0.00105 1.90242 A5 1.95894 0.00002 0.00040 -0.00111 -0.00072 1.95822 A6 1.87460 -0.00004 0.00051 -0.00071 -0.00019 1.87441 A7 1.92719 0.00005 0.00016 0.00100 0.00115 1.92835 A8 1.84497 0.00041 0.00028 0.00039 0.00067 1.84564 A9 1.95223 -0.00024 0.00023 -0.00209 -0.00186 1.95037 A10 1.90061 -0.00024 -0.00133 0.00202 0.00071 1.90132 A11 1.95875 0.00002 0.00029 -0.00071 -0.00044 1.95832 A12 1.87465 0.00000 0.00042 -0.00060 -0.00016 1.87448 A13 1.92732 0.00007 0.00025 0.00071 0.00095 1.92827 A14 1.84631 0.00040 0.00009 0.00071 0.00080 1.84711 A15 1.95173 -0.00024 0.00023 -0.00199 -0.00176 1.94996 A16 2.00212 -0.00006 0.00076 -0.00166 -0.00091 2.00121 A17 2.20805 -0.00032 -0.00040 0.00084 0.00023 2.20828 A18 2.07259 0.00039 -0.00023 0.00148 0.00105 2.07364 A19 1.96268 -0.00045 -0.00029 -0.00109 -0.00139 1.96129 A20 1.91569 -0.00015 -0.00021 -0.00009 -0.00031 1.91539 A21 1.94204 0.00062 -0.00165 0.00603 0.00439 1.94643 A22 1.99404 0.00015 0.00015 0.00037 0.00051 1.99455 A23 1.81069 0.00000 0.00186 -0.00402 -0.00215 1.80854 A24 1.83192 -0.00009 0.00020 -0.00101 -0.00082 1.83110 A25 1.91413 0.00000 -0.00010 0.00004 -0.00006 1.91407 A26 1.96434 -0.00051 -0.00053 -0.00101 -0.00154 1.96280 A27 1.93780 0.00068 -0.00118 0.00555 0.00439 1.94219 A28 1.99513 0.00006 0.00033 -0.00090 -0.00057 1.99456 A29 1.83347 -0.00019 0.00097 -0.00217 -0.00121 1.83226 A30 1.81206 0.00004 0.00057 -0.00129 -0.00071 1.81135 A31 1.92716 -0.00014 0.00040 -0.00102 -0.00061 1.92654 A32 1.90661 0.00003 -0.00001 -0.00021 -0.00022 1.90639 A33 1.91890 -0.00001 0.00016 -0.00039 -0.00023 1.91866 A34 1.85269 0.00001 0.00028 -0.00062 -0.00035 1.85235 A35 1.93133 0.00013 -0.00009 0.00097 0.00088 1.93222 A36 1.92611 -0.00002 -0.00075 0.00126 0.00052 1.92663 A37 1.91864 0.00000 0.00014 -0.00029 -0.00015 1.91849 A38 1.92745 -0.00017 0.00034 -0.00094 -0.00060 1.92686 A39 1.90683 0.00004 -0.00002 -0.00023 -0.00024 1.90659 A40 1.93127 0.00014 -0.00010 0.00102 0.00091 1.93219 A41 1.92605 -0.00003 -0.00071 0.00122 0.00051 1.92656 A42 1.85257 0.00001 0.00035 -0.00080 -0.00045 1.85212 A43 1.90315 0.00004 0.00239 -0.00563 -0.00328 1.89987 A44 1.90181 0.00032 0.00191 -0.00443 -0.00257 1.89923 A45 1.85800 -0.00011 0.00190 -0.00551 -0.00364 1.85436 A46 1.87214 -0.00003 0.00099 -0.00173 -0.00074 1.87140 A47 1.91742 -0.00018 -0.00039 0.00126 0.00086 1.91829 A48 1.87000 0.00025 0.00002 0.00001 0.00003 1.87003 A49 1.90765 0.00050 -0.00046 0.00226 0.00181 1.90946 A50 2.03062 -0.00041 -0.00168 0.00284 0.00114 2.03176 D1 -0.98735 -0.00032 -0.00095 0.00037 -0.00059 -0.98794 D2 -3.12719 -0.00027 -0.00027 -0.00204 -0.00231 -3.12950 D3 1.00324 0.00005 -0.00117 0.00179 0.00062 1.00387 D4 2.12449 0.00026 0.01649 0.02386 0.04034 2.16483 D5 -0.01535 0.00031 0.01717 0.02145 0.03861 0.02326 D6 -2.16810 0.00062 0.01627 0.02528 0.04155 -2.12655 D7 0.00014 0.00000 0.00017 0.00028 0.00045 0.00059 D8 3.10990 0.00061 0.01810 0.02547 0.04357 -3.12971 D9 -3.10900 -0.00065 -0.01882 -0.02535 -0.04419 3.13000 D10 0.00076 -0.00003 -0.00090 -0.00016 -0.00106 -0.00030 D11 -3.10798 -0.00002 0.00020 -0.00057 -0.00036 -3.10834 D12 0.93479 0.00025 0.00043 -0.00014 0.00030 0.93508 D13 -1.08519 0.00008 0.00128 -0.00239 -0.00109 -1.08628 D14 -0.94915 -0.00009 -0.00030 0.00050 0.00021 -0.94895 D15 3.09362 0.00018 -0.00007 0.00093 0.00086 3.09448 D16 1.07364 0.00002 0.00078 -0.00131 -0.00052 1.07311 D17 1.16537 -0.00010 0.00023 -0.00121 -0.00098 1.16439 D18 -1.07504 0.00017 0.00046 -0.00078 -0.00033 -1.07537 D19 -3.09502 0.00001 0.00131 -0.00303 -0.00171 -3.09673 D20 -0.95285 -0.00010 0.00141 -0.00286 -0.00147 -0.95432 D21 -3.08872 -0.00016 0.00121 -0.00333 -0.00213 -3.09085 D22 1.16310 -0.00010 0.00060 -0.00168 -0.00109 1.16201 D23 1.07525 -0.00012 -0.00009 0.00006 -0.00003 1.07523 D24 -1.06062 -0.00019 -0.00028 -0.00041 -0.00068 -1.06130 D25 -3.09198 -0.00013 -0.00089 0.00124 0.00035 -3.09163 D26 -3.10971 0.00006 0.00041 0.00035 0.00076 -3.10896 D27 1.03760 -0.00001 0.00021 -0.00011 0.00010 1.03770 D28 -0.99376 0.00005 -0.00040 0.00153 0.00114 -0.99263 D29 0.98879 0.00028 0.00064 -0.00079 -0.00015 0.98863 D30 -2.12362 -0.00027 -0.01581 -0.02388 -0.03969 -2.16331 D31 3.12814 0.00022 0.00021 0.00106 0.00126 3.12940 D32 0.01573 -0.00033 -0.01624 -0.02204 -0.03828 -0.02255 D33 -1.00302 -0.00007 0.00097 -0.00232 -0.00135 -1.00437 D34 2.16776 -0.00062 -0.01548 -0.02541 -0.04089 2.12687 D35 -0.93906 -0.00028 0.00015 -0.00121 -0.00107 -0.94013 D36 3.10222 0.00004 0.00021 0.00075 0.00095 3.10317 D37 1.07940 -0.00013 0.00059 -0.00060 -0.00003 1.07937 D38 -3.09723 -0.00020 0.00053 -0.00215 -0.00163 -3.09886 D39 0.94405 0.00012 0.00059 -0.00019 0.00040 0.94445 D40 -1.07877 -0.00004 0.00097 -0.00155 -0.00058 -1.07935 D41 1.07115 -0.00020 0.00006 -0.00058 -0.00052 1.07063 D42 -1.17075 0.00012 0.00012 0.00138 0.00151 -1.16925 D43 3.08961 -0.00004 0.00050 0.00003 0.00053 3.09014 D44 3.08778 0.00014 -0.00111 0.00295 0.00185 3.08963 D45 -1.16420 0.00009 -0.00055 0.00149 0.00095 -1.16325 D46 0.95185 0.00007 -0.00138 0.00267 0.00130 0.95315 D47 1.05986 0.00022 0.00016 0.00057 0.00072 1.06059 D48 3.09107 0.00017 0.00073 -0.00090 -0.00018 3.09089 D49 -1.07607 0.00015 -0.00010 0.00028 0.00018 -1.07589 D50 -1.03907 0.00001 -0.00032 0.00038 0.00006 -1.03901 D51 0.99213 -0.00004 0.00024 -0.00109 -0.00084 0.99129 D52 3.10819 -0.00006 -0.00059 0.00009 -0.00049 3.10769 D53 0.00275 0.00003 -0.00038 0.00104 0.00066 0.00341 D54 2.22755 -0.00061 -0.00092 -0.00100 -0.00193 2.22562 D55 -2.08097 -0.00065 0.00051 -0.00430 -0.00380 -2.08476 D56 -2.22025 0.00065 0.00010 0.00230 0.00240 -2.21785 D57 0.00456 0.00001 -0.00045 0.00025 -0.00020 0.00436 D58 1.97922 -0.00003 0.00099 -0.00305 -0.00206 1.97716 D59 2.09139 0.00064 -0.00233 0.00754 0.00522 2.09661 D60 -1.96699 -0.00001 -0.00287 0.00549 0.00262 -1.96437 D61 0.00767 -0.00005 -0.00144 0.00219 0.00076 0.00843 D62 1.81645 0.00012 0.00980 -0.02319 -0.01339 1.80306 D63 -2.35242 -0.00011 0.00971 -0.02377 -0.01406 -2.36647 D64 -0.25452 0.00002 0.01079 -0.02561 -0.01481 -0.26933 D65 -1.82663 -0.00010 -0.00802 0.01994 0.01193 -1.81470 D66 0.24120 0.00014 -0.00818 0.02159 0.01341 0.25461 D67 2.34163 0.00014 -0.00711 0.01902 0.01191 2.35354 D68 0.00061 0.00002 0.00002 0.00020 0.00022 0.00083 D69 2.13422 -0.00009 0.00048 -0.00049 -0.00002 2.13420 D70 -2.10378 -0.00001 0.00041 -0.00011 0.00030 -2.10348 D71 -2.13284 0.00012 -0.00054 0.00110 0.00056 -2.13228 D72 0.00076 0.00000 -0.00008 0.00041 0.00032 0.00109 D73 2.04595 0.00008 -0.00015 0.00079 0.00064 2.04659 D74 2.10493 0.00004 -0.00037 0.00050 0.00013 2.10506 D75 -2.04465 -0.00008 0.00009 -0.00020 -0.00011 -2.04476 D76 0.00054 0.00001 0.00002 0.00019 0.00020 0.00075 D77 0.40982 0.00003 -0.01607 0.03937 0.02329 0.43311 D78 2.40708 0.00025 -0.01468 0.03595 0.02126 2.42833 D79 -1.65381 -0.00040 -0.01641 0.03915 0.02276 -1.63105 D80 -0.40415 -0.00013 0.01522 -0.03820 -0.02297 -0.42711 D81 -2.40286 -0.00015 0.01319 -0.03362 -0.02042 -2.42328 D82 1.66590 -0.00014 0.01557 -0.03861 -0.02303 1.64287 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.051158 0.001800 NO RMS Displacement 0.008210 0.001200 NO Predicted change in Energy=-1.033450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455677 0.269039 -0.027828 2 6 0 0.052929 0.135150 -0.029679 3 6 0 -0.820535 2.589982 0.010751 4 6 0 -1.905531 1.533378 -0.006588 5 6 0 0.628599 0.916432 -1.242954 6 1 0 1.726916 0.827745 -1.317257 7 6 0 0.104369 2.383420 -1.220988 8 1 0 0.896791 3.149875 -1.286864 9 1 0 -1.235427 3.614892 0.015498 10 1 0 0.378529 -0.921091 -0.059814 11 6 0 0.068454 2.323153 1.258259 12 1 0 0.909715 3.035523 1.289884 13 1 0 -0.523335 2.506412 2.172496 14 6 0 0.586117 0.866568 1.234718 15 1 0 1.688532 0.844146 1.255589 16 1 0 0.251289 0.324710 2.136908 17 8 0 0.157474 0.371705 -2.496400 18 8 0 -0.627114 2.537283 -2.457790 19 6 0 -0.868632 1.232178 -3.020679 20 1 0 -2.937825 1.847663 0.008744 21 1 0 -2.057374 -0.626806 -0.032565 22 1 0 -0.704384 1.311446 -4.105494 23 1 0 -1.858202 0.873421 -2.700460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514536 0.000000 3 C 2.406588 2.605911 0.000000 4 C 1.342152 2.406479 1.514572 0.000000 5 C 2.497970 1.553652 2.544117 2.886354 0.000000 6 H 3.479034 2.222561 3.370250 3.925614 1.104394 7 C 2.885824 2.544913 1.554122 2.497406 1.557997 8 H 3.926638 3.373601 2.224071 3.479250 2.249916 9 H 3.353374 3.710863 1.105712 2.186830 3.512830 10 H 2.186720 1.105698 3.710844 3.353235 2.199738 11 C 2.862932 2.538973 1.554920 2.473904 2.923815 12 H 3.871031 3.299621 2.197374 3.444255 3.314339 13 H 3.273610 3.287026 2.183679 2.757837 3.939580 14 C 2.473861 1.554980 2.539079 2.862479 2.478538 15 H 3.444410 2.197678 3.300452 3.871101 2.715033 16 H 2.757338 2.183891 3.286458 3.272205 3.451951 17 O 2.950702 2.480242 3.487558 3.435788 1.445619 18 O 3.425808 3.482588 2.476667 2.941185 2.383232 19 C 3.198346 3.316448 3.321974 3.201660 2.345571 20 H 2.165676 3.446561 2.243649 1.079185 3.892726 21 H 1.079166 2.243649 3.446646 2.165670 3.325819 22 H 4.275326 4.309229 4.311799 4.277036 3.182297 23 H 2.769524 3.366086 3.372536 2.773938 2.882768 6 7 8 9 10 6 H 0.000000 7 C 2.249900 0.000000 8 H 2.466236 1.104412 0.000000 9 H 4.280175 2.200107 2.541405 0.000000 10 H 2.541208 3.513301 4.283341 4.815150 0.000000 11 C 3.408815 2.480239 2.801296 2.216563 3.515477 12 H 3.512732 2.716302 2.579316 2.561515 4.214100 13 H 4.478831 3.453241 3.794466 2.527537 4.188597 14 C 2.795623 2.926331 3.415901 3.515366 2.216897 15 H 2.573185 3.318490 3.522401 4.214783 2.561729 16 H 3.789694 3.941489 4.485582 4.187601 2.528596 17 O 2.015316 2.382540 3.118942 4.332213 2.767153 18 O 3.124866 1.445137 2.017083 2.765581 4.326887 19 C 3.130828 2.347548 3.130559 3.876885 3.867648 20 H 4.955635 3.324789 4.251898 2.453834 4.320753 21 H 4.252881 3.891907 4.956175 4.320868 2.453766 22 H 3.730878 3.181759 3.726696 4.750836 4.745992 23 H 3.842968 2.884549 3.843239 3.908956 3.898236 11 12 13 14 15 11 C 0.000000 12 H 1.102811 0.000000 13 H 1.104368 1.764256 0.000000 14 C 1.546016 2.193656 2.190753 0.000000 15 H 2.193655 2.325913 2.914825 1.102841 0.000000 16 H 2.190714 2.915388 2.315412 1.104385 1.764144 17 O 4.232439 4.690175 5.178713 3.788122 4.079800 18 O 3.786646 4.081071 4.631552 4.230583 4.692346 19 C 4.514163 4.999553 5.358355 4.512025 4.997613 20 H 3.290151 4.225624 3.308404 3.857943 4.895391 21 H 3.858449 4.895421 4.127060 3.290018 4.225500 22 H 5.512774 5.889640 6.393268 5.511912 5.889451 23 H 4.635211 5.315909 5.309824 4.632534 5.313239 16 17 18 19 20 16 H 0.000000 17 O 4.634496 0.000000 18 O 5.174777 2.303649 0.000000 19 C 5.355225 1.438116 1.441691 0.000000 20 H 4.125399 4.246773 3.449457 3.719917 0.000000 21 H 3.307857 3.460211 4.235424 3.714533 2.626765 22 H 6.391756 2.053070 2.055134 1.100038 4.711978 23 H 5.305767 2.087177 2.083963 1.100225 3.074820 21 22 23 21 H 0.000000 22 H 4.709156 0.000000 23 H 3.067248 1.870102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594117 0.663962 1.474220 2 6 0 -0.720612 1.302705 0.106804 3 6 0 -0.724887 -1.303171 0.094019 4 6 0 -0.596735 -0.678172 1.467657 5 6 0 0.425571 0.781076 -0.803142 6 1 0 0.406008 1.238882 -1.807989 7 6 0 0.425397 -0.776910 -0.808861 8 1 0 0.410121 -1.227333 -1.817132 9 1 0 -0.710242 -2.408039 0.134652 10 1 0 -0.701739 2.407046 0.158233 11 6 0 -2.040156 -0.767917 -0.539501 12 1 0 -2.155907 -1.152276 -1.566663 13 1 0 -2.902609 -1.154489 0.031783 14 6 0 -2.038014 0.778076 -0.531304 15 1 0 -2.153803 1.173603 -1.554246 16 1 0 -2.899010 1.160885 0.044726 17 8 0 1.723686 1.151092 -0.285649 18 8 0 1.718197 -1.152549 -0.283520 19 6 0 2.320826 0.000652 0.337318 20 1 0 -0.527777 -1.324830 2.328887 21 1 0 -0.522915 1.301899 2.341726 22 1 0 3.385948 -0.002534 0.062385 23 1 0 2.093229 -0.002956 1.413739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0247217 1.1707340 1.0635616 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 388.0806766224 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000259 0.001445 0.000262 Ang= -0.17 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) = -0.114008603057 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9970 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 -0.000264306 0.000708656 0.000891476 2 6 0.000471995 0.001312382 -0.000166306 3 6 0.001314332 -0.000661846 -0.000160084 4 6 0.000232702 -0.000739727 0.000853646 5 6 -0.001096888 -0.000794615 -0.001057865 6 1 0.000771595 -0.000147173 0.000485828 7 6 -0.001797078 -0.000205183 -0.000647895 8 1 0.000381072 0.000524571 0.000508839 9 1 -0.000183246 0.000597327 -0.000046121 10 1 0.000247033 -0.000589908 -0.000036858 11 6 -0.000413623 0.000148769 0.000118387 12 1 -0.000093826 0.000159875 -0.000074307 13 1 -0.000017171 -0.000153303 0.000030454 14 6 -0.000232367 -0.000382591 0.000192386 15 1 0.000011857 -0.000189726 -0.000091813 16 1 -0.000120869 0.000095842 0.000015135 17 8 0.000290534 -0.000147514 0.000555336 18 8 0.000414015 -0.000707937 -0.000272717 19 6 -0.000428609 0.001357244 -0.000505985 20 1 0.000447523 -0.000498059 -0.000411414 21 1 0.000030799 0.000682766 -0.000388901 22 1 -0.000503321 -0.000247039 0.000857937 23 1 0.000537846 -0.000122809 -0.000649160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797078 RMS 0.000575771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402566 RMS 0.000271986 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.86D-05 DEPred=-1.03D-04 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.4270D+00 3.9918D-01 Trust test= 6.64D-01 RLast= 1.33D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00442 0.00465 0.00515 0.00810 0.01071 Eigenvalues --- 0.01442 0.02098 0.02921 0.03330 0.03698 Eigenvalues --- 0.04113 0.04520 0.04738 0.04955 0.04982 Eigenvalues --- 0.05062 0.05114 0.05538 0.06793 0.07035 Eigenvalues --- 0.07728 0.07783 0.07967 0.07968 0.08509 Eigenvalues --- 0.08628 0.09074 0.09695 0.09840 0.10371 Eigenvalues --- 0.11507 0.11849 0.12486 0.15193 0.15996 Eigenvalues --- 0.16716 0.18432 0.20759 0.22937 0.25350 Eigenvalues --- 0.25736 0.27188 0.27582 0.28568 0.29763 Eigenvalues --- 0.30436 0.30548 0.31461 0.31522 0.31567 Eigenvalues --- 0.31581 0.31582 0.31584 0.31923 0.33957 Eigenvalues --- 0.37150 0.37230 0.37232 0.37523 0.38075 Eigenvalues --- 0.38763 0.40780 0.61857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.47241523D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73422 0.14909 -0.01177 0.12846 Iteration 1 RMS(Cart)= 0.00429558 RMS(Int)= 0.00006741 Iteration 2 RMS(Cart)= 0.00002029 RMS(Int)= 0.00006522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86206 -0.00022 -0.00039 0.00028 -0.00011 2.86195 R2 2.53630 -0.00140 0.00076 -0.00271 -0.00194 2.53436 R3 2.03933 -0.00058 -0.00049 -0.00092 -0.00140 2.03793 R4 2.93598 -0.00013 0.00094 -0.00142 -0.00047 2.93551 R5 2.08947 0.00064 0.00069 0.00135 0.00204 2.09151 R6 2.93849 -0.00021 -0.00029 -0.00071 -0.00102 2.93747 R7 2.86213 -0.00022 -0.00036 0.00023 -0.00013 2.86200 R8 2.93686 -0.00024 0.00042 -0.00140 -0.00097 2.93589 R9 2.08949 0.00062 0.00072 0.00129 0.00201 2.09150 R10 2.93837 -0.00021 -0.00017 -0.00085 -0.00103 2.93734 R11 2.03936 -0.00058 -0.00052 -0.00088 -0.00140 2.03796 R12 2.08700 0.00075 0.00098 0.00135 0.00233 2.08933 R13 2.94419 0.00038 0.00056 -0.00039 0.00018 2.94437 R14 2.73182 -0.00023 -0.00191 0.00085 -0.00105 2.73077 R15 2.08704 0.00061 0.00091 0.00101 0.00191 2.08895 R16 2.73091 0.00001 -0.00064 0.00016 -0.00050 2.73041 R17 2.08401 0.00003 -0.00031 0.00052 0.00022 2.08423 R18 2.08695 0.00001 -0.00001 0.00022 0.00021 2.08716 R19 2.92155 0.00014 0.00110 -0.00056 0.00050 2.92205 R20 2.08407 0.00001 -0.00031 0.00049 0.00017 2.08424 R21 2.08699 0.00000 -0.00002 0.00021 0.00019 2.08717 R22 2.71765 0.00052 0.00000 0.00439 0.00441 2.72205 R23 2.72440 -0.00059 -0.00204 0.00019 -0.00184 2.72256 R24 2.07877 -0.00094 -0.00022 -0.00233 -0.00255 2.07622 R25 2.07912 -0.00063 0.00023 -0.00202 -0.00179 2.07733 A1 2.00111 0.00020 0.00028 -0.00036 -0.00009 2.00103 A2 2.07371 0.00026 0.00061 0.00185 0.00251 2.07622 A3 2.20830 -0.00046 -0.00094 -0.00147 -0.00236 2.20594 A4 1.90242 -0.00003 -0.00152 0.00121 -0.00032 1.90209 A5 1.95822 0.00017 0.00035 -0.00017 0.00019 1.95841 A6 1.87441 -0.00037 -0.00048 -0.00127 -0.00176 1.87265 A7 1.92835 -0.00016 -0.00048 -0.00034 -0.00083 1.92752 A8 1.84564 0.00049 0.00162 0.00194 0.00358 1.84923 A9 1.95037 -0.00008 0.00052 -0.00120 -0.00069 1.94967 A10 1.90132 -0.00005 -0.00120 0.00100 -0.00022 1.90110 A11 1.95832 0.00017 0.00020 0.00003 0.00025 1.95856 A12 1.87448 -0.00036 -0.00049 -0.00113 -0.00162 1.87286 A13 1.92827 -0.00017 -0.00026 -0.00056 -0.00082 1.92745 A14 1.84711 0.00049 0.00121 0.00177 0.00301 1.85012 A15 1.94996 -0.00007 0.00055 -0.00099 -0.00045 1.94951 A16 2.00121 0.00019 0.00021 -0.00040 -0.00019 2.00102 A17 2.20828 -0.00045 -0.00088 -0.00147 -0.00231 2.20597 A18 2.07364 0.00027 0.00062 0.00190 0.00256 2.07619 A19 1.96129 -0.00033 -0.00128 -0.00336 -0.00462 1.95667 A20 1.91539 -0.00019 -0.00008 -0.00082 -0.00091 1.91448 A21 1.94643 0.00043 -0.00156 0.00358 0.00194 1.94837 A22 1.99455 0.00025 -0.00087 0.00062 -0.00026 1.99429 A23 1.80854 0.00004 0.00313 0.00063 0.00372 1.81226 A24 1.83110 -0.00014 0.00088 -0.00010 0.00091 1.83201 A25 1.91407 -0.00011 0.00034 -0.00032 0.00002 1.91409 A26 1.96280 -0.00037 -0.00134 -0.00406 -0.00538 1.95742 A27 1.94219 0.00045 -0.00079 0.00463 0.00376 1.94595 A28 1.99456 0.00019 -0.00018 -0.00062 -0.00084 1.99372 A29 1.83226 -0.00011 0.00032 0.00053 0.00097 1.83323 A30 1.81135 0.00001 0.00178 0.00053 0.00229 1.81364 A31 1.92654 -0.00009 0.00008 -0.00075 -0.00067 1.92588 A32 1.90639 0.00009 0.00001 0.00007 0.00008 1.90647 A33 1.91866 -0.00010 0.00014 -0.00062 -0.00048 1.91819 A34 1.85235 0.00001 0.00024 0.00043 0.00067 1.85302 A35 1.93222 0.00014 0.00045 0.00133 0.00177 1.93398 A36 1.92663 -0.00004 -0.00093 -0.00044 -0.00136 1.92527 A37 1.91849 -0.00010 0.00015 -0.00060 -0.00045 1.91804 A38 1.92686 -0.00011 0.00000 -0.00079 -0.00079 1.92606 A39 1.90659 0.00009 0.00000 -0.00006 -0.00006 1.90653 A40 1.93219 0.00015 0.00043 0.00141 0.00183 1.93402 A41 1.92656 -0.00003 -0.00091 -0.00038 -0.00129 1.92527 A42 1.85212 0.00001 0.00032 0.00044 0.00076 1.85288 A43 1.89987 0.00018 0.00234 -0.00218 0.00062 1.90050 A44 1.89923 0.00032 0.00242 -0.00150 0.00133 1.90056 A45 1.85436 -0.00018 0.00289 -0.00164 0.00162 1.85598 A46 1.87140 0.00015 0.00009 0.00085 0.00087 1.87227 A47 1.91829 -0.00013 -0.00245 0.00071 -0.00180 1.91649 A48 1.87003 0.00024 0.00173 0.00023 0.00188 1.87191 A49 1.90946 0.00038 0.00082 0.00219 0.00294 1.91239 A50 2.03176 -0.00045 -0.00258 -0.00237 -0.00493 2.02683 D1 -0.98794 -0.00009 -0.00083 -0.00026 -0.00111 -0.98905 D2 -3.12950 0.00003 0.00061 -0.00055 0.00004 -3.12947 D3 1.00387 0.00027 0.00006 0.00195 0.00200 1.00587 D4 2.16483 -0.00031 -0.00986 -0.00165 -0.01152 2.15330 D5 0.02326 -0.00019 -0.00842 -0.00194 -0.01038 0.01288 D6 -2.12655 0.00005 -0.00897 0.00056 -0.00841 -2.13497 D7 0.00059 0.00000 -0.00004 -0.00002 -0.00007 0.00052 D8 -3.12971 -0.00025 -0.00943 -0.00257 -0.01198 3.14149 D9 3.13000 0.00025 0.00979 0.00152 0.01129 3.14129 D10 -0.00030 0.00000 0.00040 -0.00103 -0.00062 -0.00092 D11 -3.10834 -0.00022 -0.00109 -0.00240 -0.00347 -3.11182 D12 0.93508 -0.00014 0.00111 0.00007 0.00120 0.93629 D13 -1.08628 -0.00011 0.00100 -0.00142 -0.00050 -1.08678 D14 -0.94895 -0.00013 -0.00198 -0.00202 -0.00400 -0.95294 D15 3.09448 -0.00006 0.00022 0.00044 0.00068 3.09516 D16 1.07311 -0.00002 0.00011 -0.00105 -0.00102 1.07209 D17 1.16439 -0.00003 -0.00063 -0.00248 -0.00312 1.16127 D18 -1.07537 0.00005 0.00157 -0.00002 0.00156 -1.07381 D19 -3.09673 0.00009 0.00146 -0.00151 -0.00014 -3.09687 D20 -0.95432 -0.00007 0.00009 -0.00178 -0.00168 -0.95601 D21 -3.09085 -0.00011 -0.00055 -0.00262 -0.00316 -3.09401 D22 1.16201 -0.00012 -0.00094 -0.00266 -0.00360 1.15841 D23 1.07523 -0.00005 -0.00109 -0.00004 -0.00114 1.07409 D24 -1.06130 -0.00008 -0.00173 -0.00088 -0.00261 -1.06391 D25 -3.09163 -0.00009 -0.00212 -0.00093 -0.00305 -3.09467 D26 -3.10896 0.00001 -0.00035 0.00008 -0.00028 -3.10924 D27 1.03770 -0.00002 -0.00099 -0.00076 -0.00176 1.03594 D28 -0.99263 -0.00003 -0.00138 -0.00080 -0.00219 -0.99482 D29 0.98863 0.00009 0.00059 0.00007 0.00067 0.98931 D30 -2.16331 0.00032 0.00920 0.00238 0.01160 -2.15171 D31 3.12940 -0.00005 -0.00045 0.00008 -0.00036 3.12904 D32 -0.02255 0.00017 0.00817 0.00239 0.01057 -0.01198 D33 -1.00437 -0.00027 0.00002 -0.00192 -0.00189 -1.00626 D34 2.12687 -0.00005 0.00864 0.00039 0.00903 2.13590 D35 -0.94013 0.00008 0.00002 -0.00014 -0.00014 -0.94027 D36 3.10317 0.00020 0.00103 0.00411 0.00514 3.10832 D37 1.07937 0.00014 0.00017 0.00302 0.00326 1.08263 D38 -3.09886 0.00002 0.00075 -0.00049 0.00024 -3.09862 D39 0.94445 0.00014 0.00176 0.00377 0.00552 0.94997 D40 -1.07935 0.00008 0.00090 0.00267 0.00364 -1.07571 D41 1.07063 -0.00010 -0.00050 -0.00007 -0.00059 1.07005 D42 -1.16925 0.00002 0.00050 0.00419 0.00470 -1.16455 D43 3.09014 -0.00005 -0.00036 0.00309 0.00281 3.09295 D44 3.08963 0.00010 0.00066 0.00231 0.00296 3.09259 D45 -1.16325 0.00011 0.00101 0.00244 0.00344 -1.15981 D46 0.95315 0.00006 -0.00005 0.00156 0.00151 0.95466 D47 1.06059 0.00009 0.00169 0.00082 0.00251 1.06310 D48 3.09089 0.00010 0.00204 0.00095 0.00299 3.09388 D49 -1.07589 0.00005 0.00098 0.00007 0.00106 -1.07483 D50 -1.03901 0.00002 0.00092 0.00095 0.00187 -1.03714 D51 0.99129 0.00003 0.00127 0.00108 0.00235 0.99364 D52 3.10769 -0.00002 0.00021 0.00020 0.00042 3.10811 D53 0.00341 0.00004 -0.00076 0.00008 -0.00069 0.00273 D54 2.22562 -0.00040 -0.00243 -0.00617 -0.00860 2.21702 D55 -2.08476 -0.00037 -0.00019 -0.00552 -0.00567 -2.09044 D56 -2.21785 0.00044 0.00171 0.00483 0.00653 -2.21132 D57 0.00436 0.00001 0.00004 -0.00143 -0.00138 0.00298 D58 1.97716 0.00004 0.00228 -0.00077 0.00154 1.97870 D59 2.09661 0.00037 -0.00215 0.00383 0.00165 2.09826 D60 -1.96437 -0.00007 -0.00382 -0.00242 -0.00627 -1.97063 D61 0.00843 -0.00004 -0.00158 -0.00177 -0.00334 0.00509 D62 1.80306 0.00005 0.01341 -0.00331 0.01011 1.81317 D63 -2.36647 -0.00010 0.01294 -0.00507 0.00786 -2.35862 D64 -0.26933 0.00014 0.01380 -0.00413 0.00964 -0.25969 D65 -1.81470 0.00001 -0.01118 0.00521 -0.00596 -1.82067 D66 0.25461 0.00005 -0.01099 0.00753 -0.00341 0.25120 D67 2.35354 0.00021 -0.01024 0.00731 -0.00289 2.35065 D68 0.00083 0.00002 -0.00003 0.00018 0.00015 0.00098 D69 2.13420 -0.00010 0.00036 -0.00029 0.00007 2.13427 D70 -2.10348 -0.00001 0.00046 0.00088 0.00133 -2.10215 D71 -2.13228 0.00011 -0.00053 0.00066 0.00013 -2.13215 D72 0.00109 -0.00001 -0.00014 0.00019 0.00005 0.00114 D73 2.04659 0.00008 -0.00004 0.00136 0.00132 2.04791 D74 2.10506 0.00004 -0.00053 -0.00041 -0.00093 2.10413 D75 -2.04476 -0.00008 -0.00013 -0.00088 -0.00101 -2.04577 D76 0.00075 0.00001 -0.00004 0.00029 0.00026 0.00100 D77 0.43311 -0.00014 -0.02084 0.00880 -0.01197 0.42113 D78 2.42833 0.00012 -0.01741 0.00867 -0.00866 2.41968 D79 -1.63105 -0.00042 -0.02213 0.00676 -0.01543 -1.64648 D80 -0.42711 0.00011 0.01975 -0.01012 0.00958 -0.41753 D81 -2.42328 -0.00009 0.01741 -0.01042 0.00695 -2.41633 D82 1.64287 0.00005 0.01891 -0.00904 0.00991 1.65278 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.035982 0.001800 NO RMS Displacement 0.004294 0.001200 NO Predicted change in Energy=-3.546451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454515 0.269260 -0.020708 2 6 0 0.054077 0.135998 -0.027236 3 6 0 -0.819525 2.589242 0.012507 4 6 0 -1.904375 1.532516 0.000127 5 6 0 0.624821 0.914413 -1.244358 6 1 0 1.724564 0.826057 -1.316256 7 6 0 0.100424 2.381439 -1.222082 8 1 0 0.894418 3.148055 -1.283995 9 1 0 -1.234687 3.615193 0.016741 10 1 0 0.380544 -0.921119 -0.056947 11 6 0 0.070049 2.324111 1.259281 12 1 0 0.910021 3.038223 1.289871 13 1 0 -0.521822 2.506066 2.173859 14 6 0 0.588069 0.867363 1.236191 15 1 0 1.690554 0.843142 1.256256 16 1 0 0.252195 0.326693 2.138827 17 8 0 0.151707 0.367945 -2.495652 18 8 0 -0.630126 2.537194 -2.458890 19 6 0 -0.868513 1.234896 -3.027099 20 1 0 -2.936819 1.844023 0.007910 21 1 0 -2.057714 -0.624620 -0.032005 22 1 0 -0.697086 1.315234 -4.109354 23 1 0 -1.860579 0.874895 -2.719501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514480 0.000000 3 C 2.405542 2.604451 0.000000 4 C 1.341127 2.405523 1.514504 0.000000 5 C 2.497434 1.553404 2.543795 2.885762 0.000000 6 H 3.477788 2.219973 3.368504 3.924429 1.105627 7 C 2.884862 2.543975 1.553608 2.496734 1.558093 8 H 3.924390 3.370178 2.220537 3.477380 2.250202 9 H 3.353355 3.710478 1.106776 2.187762 3.513168 10 H 2.187637 1.106779 3.710475 3.353272 2.199726 11 C 2.860958 2.538350 1.554375 2.471931 2.926299 12 H 3.869858 3.300049 2.196491 3.442588 3.318769 13 H 3.269456 3.285377 2.183343 2.753972 3.941111 14 C 2.471775 1.554442 2.538423 2.860517 2.481268 15 H 3.442591 2.196693 3.300950 3.869962 2.719179 16 H 2.753135 2.183448 3.284654 3.267850 3.454014 17 O 2.952124 2.481211 3.488311 3.436948 1.445061 18 O 3.430433 3.485228 2.479190 2.946159 2.383988 19 C 3.211578 3.325346 3.328041 3.213360 2.347535 20 H 2.162850 3.444422 2.244618 1.078443 3.888139 21 H 1.078424 2.244599 3.444416 2.162818 3.321809 22 H 4.287748 4.314919 4.315996 4.288659 3.180613 23 H 2.795561 3.385287 3.389195 2.798349 2.890470 6 7 8 9 10 6 H 0.000000 7 C 2.250758 0.000000 8 H 2.466142 1.105423 0.000000 9 H 4.279407 2.199853 2.538350 0.000000 10 H 2.538675 3.513245 4.281108 4.815862 0.000000 11 C 3.408075 2.482211 2.797627 2.216560 3.515733 12 H 3.514123 2.719692 2.576255 2.559986 4.215525 13 H 4.477676 3.454727 3.791390 2.528141 4.187643 14 C 2.794336 2.928025 3.412732 3.515689 2.216741 15 H 2.572793 3.322202 3.521268 4.216361 2.559931 16 H 3.788778 3.942173 4.481991 4.186682 2.528820 17 O 2.018594 2.383016 3.122298 4.333455 2.767911 18 O 3.127006 1.444872 2.019347 2.767006 4.330209 19 C 3.133398 2.347655 3.131536 3.881348 3.876899 20 H 4.951581 3.320623 4.248281 2.456497 4.319156 21 H 4.249634 3.887188 4.951327 4.319232 2.456346 22 H 3.728952 3.179490 3.724886 4.754313 4.752321 23 H 3.850289 2.890928 3.849408 3.922753 3.916310 11 12 13 14 15 11 C 0.000000 12 H 1.102925 0.000000 13 H 1.104478 1.764879 0.000000 14 C 1.546283 2.195261 2.190074 0.000000 15 H 2.195293 2.329966 2.915805 1.102933 0.000000 16 H 2.190082 2.916481 2.313006 1.104485 1.764803 17 O 4.234711 4.694210 5.179723 3.790315 4.082973 18 O 3.789518 4.083662 4.634119 4.233906 4.696560 19 C 4.521100 5.005138 5.365262 4.520216 5.004940 20 H 3.292062 4.227022 3.310868 3.858416 4.896193 21 H 3.858732 4.896042 4.126257 3.291581 4.226518 22 H 5.516210 5.890935 6.397465 5.516073 5.891813 23 H 4.653843 5.332099 5.328973 4.652250 5.330871 16 17 18 19 20 16 H 0.000000 17 O 4.635752 0.000000 18 O 5.177240 2.306135 0.000000 19 C 5.363545 1.440448 1.440719 0.000000 20 H 4.124671 4.240946 3.447669 3.722929 0.000000 21 H 3.309560 3.454893 4.233775 3.720563 2.620804 22 H 6.396727 2.054712 2.054678 1.098689 4.716766 23 H 5.326133 2.087199 2.084508 1.099278 3.088085 21 22 23 21 H 0.000000 22 H 4.715837 0.000000 23 H 3.083835 1.865289 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600024 0.665365 1.472482 2 6 0 -0.723172 1.301941 0.103813 3 6 0 -0.725345 -1.302493 0.094636 4 6 0 -0.601511 -0.675753 1.467802 5 6 0 0.426957 0.780960 -0.801088 6 1 0 0.403919 1.237736 -1.807685 7 6 0 0.427315 -0.777128 -0.804844 8 1 0 0.407483 -1.228397 -1.813766 9 1 0 -0.709565 -2.408368 0.136385 10 1 0 -0.705334 2.407461 0.153480 11 6 0 -2.040691 -0.770056 -0.539762 12 1 0 -2.155844 -1.157718 -1.565872 13 1 0 -2.902848 -1.155235 0.033121 14 6 0 -2.039844 0.776214 -0.533584 15 1 0 -2.155738 1.172229 -1.556425 16 1 0 -2.901011 1.157749 0.043227 17 8 0 1.723296 1.153194 -0.282294 18 8 0 1.720578 -1.152939 -0.281497 19 6 0 2.328009 -0.000205 0.333240 20 1 0 -0.524026 -1.318710 2.330148 21 1 0 -0.521918 1.302077 2.339372 22 1 0 3.389746 -0.001752 0.050698 23 1 0 2.113980 -0.002184 1.411479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265417 1.1687164 1.0612721 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 387.9869532506 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000490 0.000172 -0.000267 Ang= 0.07 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) = -0.114051422679 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9970 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 0.000125841 -0.000307041 0.000023618 2 6 0.000098668 0.000198941 -0.000039419 3 6 0.000234154 -0.000102582 -0.000044459 4 6 -0.000116734 0.000321142 -0.000024263 5 6 -0.000548897 -0.000384152 -0.000666916 6 1 0.000193869 -0.000051010 0.000077911 7 6 -0.000765987 -0.000028020 -0.000273472 8 1 0.000124566 0.000237887 0.000078327 9 1 -0.000063000 0.000156622 -0.000034699 10 1 0.000060534 -0.000160695 -0.000034013 11 6 0.000003432 0.000141979 0.000082561 12 1 -0.000061640 -0.000021221 0.000006350 13 1 0.000017526 -0.000050989 0.000000206 14 6 0.000089200 -0.000119474 0.000108486 15 1 -0.000069068 -0.000023634 -0.000001575 16 1 -0.000024019 0.000047974 -0.000004306 17 8 -0.000302310 0.000611762 0.000222561 18 8 0.000488235 -0.000545304 0.000058416 19 6 0.000288642 0.000282853 0.000338399 20 1 0.000106418 -0.000107188 -0.000000095 21 1 0.000013876 0.000145720 -0.000025790 22 1 -0.000115667 -0.000110055 0.000259808 23 1 0.000222360 -0.000133514 -0.000107635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765987 RMS 0.000231952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612637 RMS 0.000108653 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -4.28D-05 DEPred=-3.55D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 1.4270D+00 1.5468D-01 Trust test= 1.21D+00 RLast= 5.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00443 0.00493 0.00522 0.00800 0.01072 Eigenvalues --- 0.01447 0.02063 0.02872 0.03307 0.03696 Eigenvalues --- 0.04117 0.04526 0.04790 0.04935 0.05017 Eigenvalues --- 0.05062 0.05133 0.05559 0.06882 0.07063 Eigenvalues --- 0.07436 0.07729 0.07961 0.07979 0.08279 Eigenvalues --- 0.08672 0.09074 0.09091 0.09817 0.10382 Eigenvalues --- 0.11585 0.11792 0.12367 0.15268 0.16000 Eigenvalues --- 0.16750 0.18442 0.20758 0.24038 0.25735 Eigenvalues --- 0.26464 0.27191 0.27586 0.28739 0.28841 Eigenvalues --- 0.29795 0.31070 0.31461 0.31505 0.31571 Eigenvalues --- 0.31581 0.31582 0.31614 0.32394 0.33237 Eigenvalues --- 0.36202 0.37230 0.37240 0.37426 0.38308 Eigenvalues --- 0.39421 0.44193 0.61338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.95619728D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12718 -0.02219 -0.05213 -0.09981 0.04695 Iteration 1 RMS(Cart)= 0.00179570 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86195 -0.00010 0.00029 -0.00058 -0.00030 2.86166 R2 2.53436 0.00014 0.00109 -0.00057 0.00053 2.53489 R3 2.03793 -0.00013 -0.00023 -0.00035 -0.00058 2.03734 R4 2.93551 -0.00009 0.00014 -0.00093 -0.00079 2.93472 R5 2.09151 0.00017 0.00053 0.00036 0.00089 2.09240 R6 2.93747 0.00009 0.00009 -0.00005 0.00004 2.93751 R7 2.86200 -0.00008 0.00028 -0.00054 -0.00026 2.86174 R8 2.93589 -0.00012 0.00014 -0.00109 -0.00094 2.93495 R9 2.09150 0.00017 0.00052 0.00034 0.00086 2.09236 R10 2.93734 0.00008 0.00003 0.00000 0.00003 2.93738 R11 2.03796 -0.00013 -0.00023 -0.00036 -0.00059 2.03737 R12 2.08933 0.00019 0.00049 0.00050 0.00099 2.09032 R13 2.94437 0.00009 -0.00010 0.00047 0.00037 2.94474 R14 2.73077 -0.00058 0.00020 -0.00149 -0.00129 2.72948 R15 2.08895 0.00025 0.00040 0.00072 0.00111 2.09006 R16 2.73041 -0.00048 0.00007 -0.00130 -0.00123 2.72918 R17 2.08423 -0.00006 0.00024 -0.00034 -0.00010 2.08412 R18 2.08716 -0.00002 0.00013 -0.00015 -0.00002 2.08715 R19 2.92205 0.00014 0.00033 -0.00014 0.00018 2.92223 R20 2.08424 -0.00007 0.00023 -0.00037 -0.00014 2.08410 R21 2.08717 -0.00002 0.00013 -0.00016 -0.00003 2.08715 R22 2.72205 -0.00061 0.00020 -0.00189 -0.00169 2.72036 R23 2.72256 -0.00040 -0.00013 -0.00092 -0.00106 2.72151 R24 2.07622 -0.00028 -0.00074 -0.00060 -0.00134 2.07488 R25 2.07733 -0.00019 -0.00065 -0.00032 -0.00097 2.07636 A1 2.00103 0.00001 -0.00028 0.00024 -0.00004 2.00098 A2 2.07622 0.00006 0.00066 0.00019 0.00083 2.07705 A3 2.20594 -0.00008 -0.00035 -0.00043 -0.00079 2.20515 A4 1.90209 -0.00006 0.00017 -0.00069 -0.00052 1.90157 A5 1.95841 0.00001 -0.00011 0.00016 0.00005 1.95847 A6 1.87265 -0.00002 -0.00046 -0.00025 -0.00071 1.87193 A7 1.92752 0.00000 -0.00005 -0.00018 -0.00023 1.92729 A8 1.84923 0.00006 0.00082 0.00059 0.00142 1.85065 A9 1.94967 0.00001 -0.00033 0.00037 0.00004 1.94971 A10 1.90110 -0.00006 0.00013 -0.00052 -0.00039 1.90070 A11 1.95856 0.00000 -0.00006 0.00013 0.00007 1.95863 A12 1.87286 -0.00002 -0.00042 -0.00010 -0.00052 1.87233 A13 1.92745 0.00000 -0.00006 -0.00017 -0.00023 1.92722 A14 1.85012 0.00005 0.00073 0.00023 0.00096 1.85108 A15 1.94951 0.00002 -0.00028 0.00042 0.00014 1.94965 A16 2.00102 0.00002 -0.00029 0.00024 -0.00005 2.00097 A17 2.20597 -0.00008 -0.00035 -0.00044 -0.00080 2.20516 A18 2.07619 0.00007 0.00066 0.00021 0.00086 2.07705 A19 1.95667 -0.00009 -0.00100 -0.00067 -0.00167 1.95499 A20 1.91448 0.00001 -0.00014 0.00006 -0.00007 1.91440 A21 1.94837 0.00007 0.00098 0.00008 0.00106 1.94943 A22 1.99429 0.00003 -0.00016 0.00052 0.00036 1.99465 A23 1.81226 0.00003 0.00036 0.00040 0.00076 1.81303 A24 1.83201 -0.00004 0.00012 -0.00035 -0.00022 1.83178 A25 1.91409 0.00004 0.00008 0.00009 0.00017 1.91426 A26 1.95742 -0.00010 -0.00108 -0.00089 -0.00197 1.95545 A27 1.94595 0.00014 0.00127 0.00101 0.00226 1.94821 A28 1.99372 0.00005 -0.00031 0.00069 0.00038 1.99409 A29 1.83323 -0.00015 -0.00021 -0.00069 -0.00089 1.83234 A30 1.81364 0.00003 0.00041 -0.00014 0.00027 1.81391 A31 1.92588 0.00000 -0.00025 0.00016 -0.00009 1.92578 A32 1.90647 0.00003 -0.00002 0.00015 0.00013 1.90660 A33 1.91819 -0.00002 -0.00011 0.00009 -0.00002 1.91817 A34 1.85302 0.00000 0.00002 0.00012 0.00014 1.85316 A35 1.93398 0.00001 0.00047 0.00009 0.00057 1.93455 A36 1.92527 -0.00002 -0.00012 -0.00061 -0.00073 1.92454 A37 1.91804 -0.00001 -0.00008 0.00005 -0.00004 1.91801 A38 1.92606 -0.00001 -0.00027 0.00017 -0.00010 1.92596 A39 1.90653 0.00002 -0.00004 0.00002 -0.00002 1.90651 A40 1.93402 0.00000 0.00049 0.00017 0.00065 1.93467 A41 1.92527 -0.00001 -0.00011 -0.00061 -0.00072 1.92455 A42 1.85288 0.00000 0.00001 0.00020 0.00022 1.85310 A43 1.90050 0.00007 -0.00048 -0.00014 -0.00058 1.89992 A44 1.90056 0.00003 -0.00016 -0.00056 -0.00069 1.89987 A45 1.85598 0.00007 -0.00020 -0.00047 -0.00064 1.85534 A46 1.87227 -0.00007 -0.00020 0.00023 0.00003 1.87230 A47 1.91649 -0.00015 -0.00050 -0.00027 -0.00077 1.91572 A48 1.87191 0.00005 0.00059 0.00012 0.00070 1.87261 A49 1.91239 0.00019 0.00092 0.00133 0.00224 1.91464 A50 2.02683 -0.00008 -0.00060 -0.00093 -0.00153 2.02530 D1 -0.98905 -0.00001 -0.00020 0.00023 0.00002 -0.98902 D2 -3.12947 0.00002 -0.00018 0.00083 0.00065 -3.12882 D3 1.00587 0.00002 0.00061 0.00044 0.00106 1.00692 D4 2.15330 -0.00003 -0.00058 -0.00096 -0.00154 2.15177 D5 0.01288 0.00000 -0.00056 -0.00035 -0.00091 0.01197 D6 -2.13497 0.00000 0.00023 -0.00074 -0.00050 -2.13547 D7 0.00052 0.00000 0.00002 -0.00080 -0.00079 -0.00026 D8 3.14149 -0.00002 -0.00038 0.00081 0.00043 -3.14126 D9 3.14129 0.00002 0.00042 0.00048 0.00091 -3.14099 D10 -0.00092 0.00001 0.00003 0.00210 0.00212 0.00120 D11 -3.11182 0.00000 -0.00076 0.00095 0.00019 -3.11163 D12 0.93629 0.00002 0.00033 0.00073 0.00106 0.93735 D13 -1.08678 0.00003 -0.00031 0.00107 0.00076 -1.08602 D14 -0.95294 -0.00002 -0.00081 0.00056 -0.00024 -0.95319 D15 3.09516 0.00000 0.00028 0.00034 0.00063 3.09579 D16 1.07209 0.00000 -0.00036 0.00069 0.00032 1.07241 D17 1.16127 0.00002 -0.00073 0.00126 0.00054 1.16181 D18 -1.07381 0.00004 0.00036 0.00105 0.00141 -1.07240 D19 -3.09687 0.00005 -0.00028 0.00139 0.00110 -3.09577 D20 -0.95601 -0.00001 -0.00073 0.00032 -0.00041 -0.95642 D21 -3.09401 0.00000 -0.00111 -0.00003 -0.00114 -3.09515 D22 1.15841 -0.00001 -0.00095 -0.00039 -0.00133 1.15708 D23 1.07409 -0.00005 -0.00035 -0.00030 -0.00065 1.07344 D24 -1.06391 -0.00005 -0.00073 -0.00065 -0.00138 -1.06529 D25 -3.09467 -0.00006 -0.00057 -0.00101 -0.00157 -3.09625 D26 -3.10924 -0.00001 -0.00007 0.00006 -0.00001 -3.10925 D27 1.03594 -0.00001 -0.00045 -0.00029 -0.00074 1.03520 D28 -0.99482 -0.00002 -0.00029 -0.00065 -0.00094 -0.99576 D29 0.98931 0.00000 0.00004 0.00063 0.00067 0.98998 D30 -2.15171 0.00001 0.00041 -0.00086 -0.00045 -2.15216 D31 3.12904 -0.00003 0.00002 0.00013 0.00015 3.12919 D32 -0.01198 -0.00002 0.00039 -0.00136 -0.00097 -0.01295 D33 -1.00626 -0.00002 -0.00066 0.00067 0.00001 -1.00625 D34 2.13590 -0.00001 -0.00029 -0.00082 -0.00110 2.13480 D35 -0.94027 0.00000 -0.00022 0.00059 0.00038 -0.93990 D36 3.10832 -0.00002 0.00096 0.00030 0.00126 3.10958 D37 1.08263 -0.00008 0.00032 0.00040 0.00072 1.08335 D38 -3.09862 0.00004 -0.00019 0.00090 0.00071 -3.09791 D39 0.94997 0.00002 0.00099 0.00061 0.00159 0.95157 D40 -1.07571 -0.00004 0.00034 0.00070 0.00105 -1.07466 D41 1.07005 -0.00002 -0.00027 0.00035 0.00008 1.07012 D42 -1.16455 -0.00004 0.00091 0.00005 0.00096 -1.16359 D43 3.09295 -0.00010 0.00026 0.00015 0.00042 3.09338 D44 3.09259 0.00000 0.00104 0.00016 0.00120 3.09379 D45 -1.15981 0.00001 0.00091 0.00048 0.00139 -1.15842 D46 0.95466 0.00000 0.00068 -0.00012 0.00056 0.95522 D47 1.06310 0.00005 0.00074 0.00069 0.00143 1.06452 D48 3.09388 0.00006 0.00060 0.00102 0.00162 3.09550 D49 -1.07483 0.00005 0.00038 0.00041 0.00079 -1.07404 D50 -1.03714 0.00000 0.00050 0.00052 0.00102 -1.03612 D51 0.99364 0.00001 0.00037 0.00084 0.00121 0.99485 D52 3.10811 0.00000 0.00014 0.00024 0.00038 3.10849 D53 0.00273 -0.00001 -0.00005 -0.00102 -0.00107 0.00165 D54 2.21702 -0.00008 -0.00169 -0.00161 -0.00330 2.21372 D55 -2.09044 -0.00011 -0.00147 -0.00187 -0.00333 -2.09377 D56 -2.21132 0.00008 0.00153 -0.00057 0.00096 -2.21036 D57 0.00298 0.00001 -0.00010 -0.00116 -0.00126 0.00171 D58 1.97870 -0.00002 0.00011 -0.00142 -0.00130 1.97741 D59 2.09826 0.00005 0.00110 -0.00109 0.00001 2.09827 D60 -1.97063 -0.00001 -0.00053 -0.00168 -0.00222 -1.97285 D61 0.00509 -0.00005 -0.00032 -0.00194 -0.00225 0.00285 D62 1.81317 0.00003 -0.00024 -0.00125 -0.00149 1.81168 D63 -2.35862 -0.00002 -0.00071 -0.00176 -0.00247 -2.36108 D64 -0.25969 0.00001 -0.00066 -0.00115 -0.00182 -0.26151 D65 -1.82067 0.00002 0.00060 0.00401 0.00462 -1.81605 D66 0.25120 0.00005 0.00124 0.00424 0.00547 0.25667 D67 2.35065 0.00005 0.00099 0.00464 0.00562 2.35627 D68 0.00098 0.00000 0.00004 -0.00029 -0.00024 0.00073 D69 2.13427 -0.00001 -0.00002 0.00007 0.00004 2.13431 D70 -2.10215 -0.00001 0.00022 0.00004 0.00026 -2.10189 D71 -2.13215 0.00001 0.00012 -0.00061 -0.00049 -2.13264 D72 0.00114 0.00000 0.00005 -0.00026 -0.00021 0.00093 D73 2.04791 0.00000 0.00029 -0.00028 0.00001 2.04792 D74 2.10413 0.00002 -0.00012 -0.00044 -0.00056 2.10357 D75 -2.04577 0.00000 -0.00019 -0.00008 -0.00028 -2.04604 D76 0.00100 0.00000 0.00005 -0.00011 -0.00005 0.00095 D77 0.42113 0.00005 0.00142 0.00388 0.00530 0.42644 D78 2.41968 0.00011 0.00191 0.00390 0.00582 2.42549 D79 -1.64648 -0.00013 0.00071 0.00271 0.00341 -1.64307 D80 -0.41753 -0.00008 -0.00171 -0.00517 -0.00689 -0.42443 D81 -2.41633 -0.00006 -0.00168 -0.00526 -0.00695 -2.42327 D82 1.65278 -0.00012 -0.00192 -0.00505 -0.00698 1.64579 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.011094 0.001800 NO RMS Displacement 0.001796 0.001200 NO Predicted change in Energy=-5.762703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453395 0.269316 -0.021445 2 6 0 0.055063 0.136332 -0.027978 3 6 0 -0.818856 2.589497 0.011591 4 6 0 -1.903520 1.532784 -0.001252 5 6 0 0.624709 0.914237 -1.245408 6 1 0 1.724971 0.825102 -1.316419 7 6 0 0.100744 2.381618 -1.222617 8 1 0 0.895285 3.148714 -1.282060 9 1 0 -1.234196 3.615868 0.015421 10 1 0 0.381910 -0.921155 -0.057820 11 6 0 0.069437 2.324113 1.259247 12 1 0 0.908760 3.038838 1.291276 13 1 0 -0.523604 2.504727 2.173322 14 6 0 0.587845 0.867404 1.236156 15 1 0 1.690221 0.842709 1.257427 16 1 0 0.250523 0.326894 2.138332 17 8 0 0.151480 0.368902 -2.496365 18 8 0 -0.626538 2.537718 -2.460545 19 6 0 -0.869407 1.235262 -3.025067 20 1 0 -2.935958 1.843228 0.006776 21 1 0 -2.057009 -0.623899 -0.033695 22 1 0 -0.702957 1.312546 -4.107604 23 1 0 -1.859826 0.875466 -2.713786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514323 0.000000 3 C 2.405612 2.604480 0.000000 4 C 1.341406 2.405585 1.514366 0.000000 5 C 2.496502 1.552986 2.543702 2.884868 0.000000 6 H 3.476761 2.218800 3.368643 3.923828 1.106149 7 C 2.884438 2.543729 1.553109 2.495862 1.558289 8 H 3.923822 3.369441 2.219129 3.476350 2.251098 9 H 3.353926 3.710962 1.107231 2.188038 3.513407 10 H 2.187897 1.107249 3.710975 3.353835 2.199541 11 C 2.860311 2.538412 1.554392 2.471360 2.927349 12 H 3.869531 3.300571 2.196397 3.442056 3.321051 13 H 3.267809 3.284794 2.183446 2.752747 3.941573 14 C 2.471018 1.554463 2.538498 2.860212 2.482280 15 H 3.441892 2.196583 3.301339 3.869813 2.721143 16 H 2.751598 2.183442 3.284200 3.266787 3.454661 17 O 2.951402 2.481193 3.487469 3.435584 1.444379 18 O 3.431989 3.485487 2.480147 2.947660 2.382828 19 C 3.208713 3.323377 3.325327 3.209574 2.345768 20 H 2.162403 3.443967 2.244785 1.078131 3.887073 21 H 1.078115 2.244734 3.443978 2.162381 3.320500 22 H 4.283478 4.312936 4.314140 4.283921 3.180175 23 H 2.789499 3.380338 3.383667 2.791382 2.886269 6 7 8 9 10 6 H 0.000000 7 C 2.251589 0.000000 8 H 2.467536 1.106013 0.000000 9 H 4.280052 2.199586 2.537002 0.000000 10 H 2.537183 3.513420 4.280906 4.816819 0.000000 11 C 3.409088 2.482727 2.796467 2.217023 3.516258 12 H 3.516661 2.721119 2.575716 2.559890 4.216536 13 H 4.478340 3.455050 3.790466 2.529054 4.187436 14 C 2.794725 2.928426 3.411790 3.516260 2.217144 15 H 2.574141 3.323446 3.521161 4.217251 2.559838 16 H 3.789131 3.942119 4.480788 4.186704 2.529421 17 O 2.018976 2.382443 3.123322 4.332661 2.768366 18 O 3.125967 1.444221 2.019428 2.768043 4.330573 19 C 3.133450 2.346093 3.132653 3.878778 3.875628 20 H 4.950927 3.320065 4.247801 2.457299 4.319055 21 H 4.248335 3.886202 4.950460 4.319149 2.457086 22 H 3.731373 3.179937 3.729556 4.752561 4.750485 23 H 3.847848 2.887198 3.848133 3.917880 3.912466 11 12 13 14 15 11 C 0.000000 12 H 1.102870 0.000000 13 H 1.104470 1.764921 0.000000 14 C 1.546377 2.195712 2.189618 0.000000 15 H 2.195792 2.331267 2.915852 1.102858 0.000000 16 H 2.189627 2.916405 2.311591 1.104471 1.764876 17 O 4.234879 4.695557 5.179137 3.790862 4.084504 18 O 3.790364 4.084658 4.635128 4.234416 4.697207 19 C 4.519112 5.004557 5.362310 4.518510 5.004553 20 H 3.291250 4.226261 3.309222 3.857563 4.895579 21 H 3.858010 4.895608 4.124385 3.291163 4.226070 22 H 5.515700 5.892845 6.395584 5.515441 5.893353 23 H 4.648184 5.327830 5.322011 4.646848 5.326767 16 17 18 19 20 16 H 0.000000 17 O 4.635945 0.000000 18 O 5.177514 2.304422 0.000000 19 C 5.360976 1.439555 1.440160 0.000000 20 H 4.122676 4.239295 3.450132 3.719184 0.000000 21 H 3.308536 3.453668 4.234580 3.716878 2.619333 22 H 6.394712 2.053440 2.054188 1.097982 4.711267 23 H 5.319544 2.085481 2.085237 1.098762 3.081571 21 22 23 21 H 0.000000 22 H 4.709566 0.000000 23 H 3.077314 1.863361 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600058 0.667882 1.470757 2 6 0 -0.723066 1.302085 0.101148 3 6 0 -0.724719 -1.302389 0.096181 4 6 0 -0.600720 -0.673522 1.468206 5 6 0 0.427671 0.780003 -0.801626 6 1 0 0.403811 1.236163 -1.809056 7 6 0 0.427664 -0.778284 -0.803529 8 1 0 0.405521 -1.231370 -1.812235 9 1 0 -0.708398 -2.408649 0.139579 10 1 0 -0.705269 2.408160 0.148919 11 6 0 -2.040797 -0.771273 -0.537845 12 1 0 -2.157137 -1.161302 -1.562864 13 1 0 -2.902369 -1.154823 0.036990 14 6 0 -2.040174 0.775101 -0.534361 15 1 0 -2.157148 1.169959 -1.557445 16 1 0 -2.900890 1.156760 0.043012 17 8 0 1.723544 1.152062 -0.283442 18 8 0 1.721720 -1.152359 -0.282703 19 6 0 2.325640 -0.000049 0.334974 20 1 0 -0.523514 -1.314178 2.331899 21 1 0 -0.521184 1.305149 2.336783 22 1 0 3.388181 -0.000690 0.058262 23 1 0 2.107635 -0.000131 1.411892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273748 1.1690831 1.0615613 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 388.0307417528 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000669 0.000010 -0.000057 Ang= 0.08 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) = -0.114056504130 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9970 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 -0.000064194 0.000050651 -0.000086328 2 6 -0.000053990 -0.000167812 0.000121531 3 6 -0.000138277 0.000053604 0.000051601 4 6 -0.000023037 -0.000060730 0.000112227 5 6 0.000152874 -0.000185064 -0.000204714 6 1 -0.000014886 0.000042129 -0.000032925 7 6 -0.000016595 0.000201558 -0.000026290 8 1 0.000016910 0.000023831 -0.000040863 9 1 0.000009764 -0.000034079 0.000005319 10 1 -0.000002575 0.000038723 0.000005017 11 6 0.000059109 0.000123785 0.000008504 12 1 -0.000027857 -0.000048903 0.000006511 13 1 -0.000000385 0.000004970 -0.000004962 14 6 0.000113568 -0.000071877 0.000002658 15 1 -0.000055819 0.000025097 -0.000000252 16 1 0.000004188 -0.000003472 -0.000000140 17 8 0.000150311 -0.000013119 0.000242243 18 8 0.000150287 -0.000083920 0.000005322 19 6 -0.000060956 0.000171403 -0.000053206 20 1 -0.000024258 -0.000001705 -0.000026512 21 1 -0.000024541 -0.000019413 0.000024807 22 1 -0.000019370 0.000018538 -0.000128586 23 1 -0.000130272 -0.000064195 0.000019038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242243 RMS 0.000083719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195159 RMS 0.000040091 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -5.08D-06 DEPred=-5.76D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.4270D+00 6.3553D-02 Trust test= 8.82D-01 RLast= 2.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00441 0.00497 0.00524 0.00782 0.01067 Eigenvalues --- 0.01448 0.02091 0.02809 0.03279 0.03685 Eigenvalues --- 0.04076 0.04519 0.04740 0.04929 0.05003 Eigenvalues --- 0.05061 0.05160 0.05604 0.06904 0.07078 Eigenvalues --- 0.07597 0.07760 0.07951 0.07973 0.08147 Eigenvalues --- 0.08725 0.09047 0.09210 0.09888 0.10384 Eigenvalues --- 0.11569 0.11752 0.12434 0.15126 0.16000 Eigenvalues --- 0.16753 0.18438 0.20120 0.24230 0.25729 Eigenvalues --- 0.26669 0.27197 0.27606 0.28050 0.29592 Eigenvalues --- 0.30939 0.31432 0.31460 0.31462 0.31581 Eigenvalues --- 0.31582 0.31595 0.31722 0.32015 0.32728 Eigenvalues --- 0.36955 0.37230 0.37262 0.37459 0.38841 Eigenvalues --- 0.39581 0.45634 0.61907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.96530373D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90077 0.13467 -0.01686 -0.00992 -0.00866 Iteration 1 RMS(Cart)= 0.00042858 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 0.00009 0.00007 0.00019 0.00026 2.86191 R2 2.53489 0.00001 -0.00002 -0.00002 -0.00005 2.53484 R3 2.03734 0.00003 0.00002 0.00001 0.00003 2.03737 R4 2.93472 0.00016 0.00005 0.00033 0.00038 2.93510 R5 2.09240 -0.00004 -0.00001 -0.00002 -0.00003 2.09237 R6 2.93751 0.00003 -0.00001 0.00016 0.00015 2.93766 R7 2.86174 0.00008 0.00006 0.00016 0.00023 2.86196 R8 2.93495 0.00015 0.00007 0.00033 0.00040 2.93535 R9 2.09236 -0.00004 -0.00001 -0.00001 -0.00003 2.09234 R10 2.93738 0.00004 -0.00002 0.00010 0.00008 2.93746 R11 2.03737 0.00002 0.00002 -0.00001 0.00001 2.03739 R12 2.09032 -0.00002 -0.00003 0.00006 0.00003 2.09034 R13 2.94474 0.00014 -0.00006 0.00057 0.00051 2.94525 R14 2.72948 -0.00012 0.00019 -0.00051 -0.00033 2.72915 R15 2.09006 0.00003 -0.00006 0.00023 0.00017 2.09023 R16 2.72918 -0.00003 0.00014 -0.00031 -0.00017 2.72901 R17 2.08412 -0.00005 0.00005 -0.00019 -0.00015 2.08398 R18 2.08715 0.00000 0.00002 -0.00003 -0.00001 2.08714 R19 2.92223 0.00008 -0.00001 0.00027 0.00026 2.92249 R20 2.08410 -0.00006 0.00005 -0.00021 -0.00016 2.08394 R21 2.08715 0.00000 0.00002 -0.00002 0.00000 2.08715 R22 2.72036 0.00020 0.00029 0.00029 0.00058 2.72094 R23 2.72151 -0.00002 0.00012 -0.00023 -0.00012 2.72139 R24 2.07488 0.00013 0.00001 0.00015 0.00016 2.07504 R25 2.07636 0.00014 -0.00001 0.00024 0.00023 2.07659 A1 2.00098 0.00001 -0.00003 0.00008 0.00004 2.00103 A2 2.07705 0.00000 0.00002 0.00009 0.00010 2.07715 A3 2.20515 -0.00002 0.00002 -0.00016 -0.00014 2.20501 A4 1.90157 0.00002 0.00011 -0.00020 -0.00009 1.90149 A5 1.95847 0.00001 -0.00002 0.00011 0.00009 1.95855 A6 1.87193 0.00000 0.00000 0.00020 0.00020 1.87213 A7 1.92729 -0.00001 0.00001 -0.00003 -0.00002 1.92727 A8 1.85065 -0.00003 -0.00003 -0.00010 -0.00013 1.85051 A9 1.94971 0.00001 -0.00007 0.00001 -0.00006 1.94965 A10 1.90070 0.00004 0.00009 0.00043 0.00051 1.90122 A11 1.95863 0.00000 -0.00001 0.00003 0.00002 1.95865 A12 1.87233 -0.00001 -0.00001 -0.00015 -0.00016 1.87218 A13 1.92722 -0.00001 0.00001 0.00000 0.00001 1.92723 A14 1.85108 -0.00003 0.00000 -0.00037 -0.00037 1.85072 A15 1.94965 0.00001 -0.00007 0.00005 -0.00002 1.94963 A16 2.00097 0.00001 -0.00003 0.00009 0.00005 2.00103 A17 2.20516 -0.00002 0.00002 -0.00017 -0.00015 2.20502 A18 2.07705 0.00000 0.00002 0.00008 0.00009 2.07714 A19 1.95499 0.00002 0.00001 0.00022 0.00022 1.95522 A20 1.91440 -0.00002 -0.00002 -0.00011 -0.00014 1.91427 A21 1.94943 0.00002 0.00008 0.00001 0.00009 1.94952 A22 1.99465 -0.00001 -0.00003 -0.00013 -0.00015 1.99449 A23 1.81303 -0.00001 -0.00006 0.00010 0.00004 1.81306 A24 1.83178 -0.00002 0.00003 -0.00009 -0.00007 1.83172 A25 1.91426 -0.00002 -0.00002 0.00002 0.00000 1.91426 A26 1.95545 0.00002 0.00001 -0.00001 0.00001 1.95545 A27 1.94821 0.00004 0.00001 0.00064 0.00065 1.94886 A28 1.99409 0.00001 -0.00008 0.00007 -0.00001 1.99409 A29 1.83234 -0.00003 0.00008 -0.00033 -0.00025 1.83209 A30 1.81391 -0.00002 0.00001 -0.00040 -0.00039 1.81352 A31 1.92578 0.00001 -0.00003 0.00015 0.00012 1.92590 A32 1.90660 -0.00001 -0.00001 0.00000 -0.00001 1.90659 A33 1.91817 0.00001 -0.00002 -0.00004 -0.00007 1.91810 A34 1.85316 0.00000 0.00000 0.00003 0.00002 1.85318 A35 1.93455 0.00000 0.00001 -0.00008 -0.00007 1.93448 A36 1.92454 -0.00001 0.00006 -0.00005 0.00001 1.92455 A37 1.91801 0.00001 -0.00002 0.00011 0.00009 1.91810 A38 1.92596 0.00001 -0.00003 0.00005 0.00001 1.92598 A39 1.90651 -0.00001 0.00000 0.00002 0.00002 1.90653 A40 1.93467 -0.00001 0.00001 -0.00017 -0.00016 1.93451 A41 1.92455 -0.00001 0.00006 -0.00005 0.00001 1.92456 A42 1.85310 0.00000 -0.00001 0.00004 0.00003 1.85313 A43 1.89992 0.00006 -0.00005 0.00018 0.00012 1.90004 A44 1.89987 0.00008 0.00000 0.00018 0.00018 1.90005 A45 1.85534 -0.00010 -0.00001 -0.00049 -0.00051 1.85484 A46 1.87230 0.00005 0.00000 0.00027 0.00027 1.87257 A47 1.91572 0.00001 0.00007 -0.00012 -0.00004 1.91567 A48 1.87261 0.00002 -0.00003 0.00010 0.00008 1.87268 A49 1.91464 0.00003 -0.00010 0.00051 0.00042 1.91505 A50 2.02530 -0.00003 0.00007 -0.00031 -0.00025 2.02505 D1 -0.98902 0.00000 -0.00002 -0.00084 -0.00085 -0.98988 D2 -3.12882 -0.00002 -0.00010 -0.00073 -0.00083 -3.12965 D3 1.00692 -0.00003 0.00000 -0.00095 -0.00095 1.00597 D4 2.15177 0.00002 0.00016 0.00104 0.00121 2.15298 D5 0.01197 0.00001 0.00008 0.00115 0.00123 0.01320 D6 -2.13547 -0.00001 0.00018 0.00093 0.00111 -2.13436 D7 -0.00026 0.00002 0.00008 0.00109 0.00116 0.00090 D8 -3.14126 0.00000 -0.00004 -0.00113 -0.00117 3.14075 D9 -3.14099 0.00000 -0.00012 -0.00096 -0.00107 3.14113 D10 0.00120 -0.00002 -0.00024 -0.00317 -0.00341 -0.00221 D11 -3.11163 -0.00002 -0.00014 0.00032 0.00019 -3.11144 D12 0.93735 -0.00002 -0.00008 0.00041 0.00033 0.93768 D13 -1.08602 -0.00001 -0.00015 0.00059 0.00044 -1.08558 D14 -0.95319 0.00000 -0.00008 0.00031 0.00023 -0.95296 D15 3.09579 0.00000 -0.00003 0.00040 0.00037 3.09616 D16 1.07241 0.00002 -0.00009 0.00057 0.00048 1.07289 D17 1.16181 -0.00002 -0.00017 0.00024 0.00007 1.16188 D18 -1.07240 -0.00002 -0.00012 0.00033 0.00021 -1.07219 D19 -3.09577 0.00000 -0.00019 0.00050 0.00032 -3.09545 D20 -0.95642 0.00002 -0.00007 0.00027 0.00020 -0.95622 D21 -3.09515 0.00001 -0.00005 0.00038 0.00033 -3.09482 D22 1.15708 0.00001 -0.00001 0.00028 0.00028 1.15735 D23 1.07344 0.00003 0.00004 0.00009 0.00013 1.07357 D24 -1.06529 0.00002 0.00007 0.00019 0.00026 -1.06503 D25 -3.09625 0.00002 0.00010 0.00010 0.00021 -3.09604 D26 -3.10925 0.00001 0.00000 -0.00001 -0.00001 -3.10926 D27 1.03520 0.00000 0.00002 0.00010 0.00012 1.03532 D28 -0.99576 -0.00001 0.00006 0.00001 0.00007 -0.99569 D29 0.98998 -0.00002 -0.00007 -0.00101 -0.00108 0.98890 D30 -2.15216 0.00000 0.00004 0.00102 0.00107 -2.15109 D31 3.12919 -0.00001 -0.00001 -0.00069 -0.00070 3.12849 D32 -0.01295 0.00001 0.00010 0.00134 0.00145 -0.01150 D33 -1.00625 0.00000 -0.00011 -0.00072 -0.00083 -1.00708 D34 2.13480 0.00002 0.00000 0.00132 0.00132 2.13612 D35 -0.93990 0.00003 -0.00006 0.00072 0.00066 -0.93924 D36 3.10958 0.00001 0.00005 0.00061 0.00066 3.11024 D37 1.08335 0.00000 0.00003 0.00071 0.00073 1.08409 D38 -3.09791 0.00001 -0.00011 0.00039 0.00028 -3.09762 D39 0.95157 -0.00001 0.00001 0.00028 0.00029 0.95185 D40 -1.07466 -0.00002 -0.00002 0.00038 0.00036 -1.07430 D41 1.07012 0.00002 -0.00003 0.00056 0.00053 1.07066 D42 -1.16359 0.00001 0.00008 0.00045 0.00054 -1.16305 D43 3.09338 -0.00001 0.00006 0.00055 0.00061 3.09398 D44 3.09379 0.00000 0.00003 -0.00004 -0.00002 3.09377 D45 -1.15842 0.00000 -0.00001 0.00008 0.00007 -1.15835 D46 0.95522 -0.00001 0.00004 -0.00001 0.00003 0.95525 D47 1.06452 -0.00003 -0.00007 -0.00028 -0.00035 1.06417 D48 3.09550 -0.00002 -0.00010 -0.00016 -0.00026 3.09523 D49 -1.07404 -0.00004 -0.00005 -0.00025 -0.00030 -1.07435 D50 -1.03612 0.00000 -0.00004 -0.00007 -0.00012 -1.03624 D51 0.99485 0.00000 -0.00007 0.00004 -0.00003 0.99482 D52 3.10849 -0.00002 -0.00002 -0.00004 -0.00007 3.10843 D53 0.00165 0.00000 0.00011 -0.00054 -0.00043 0.00122 D54 2.21372 0.00002 0.00005 -0.00048 -0.00043 2.21330 D55 -2.09377 -0.00002 0.00007 -0.00112 -0.00106 -2.09482 D56 -2.21036 -0.00002 0.00014 -0.00064 -0.00050 -2.21086 D57 0.00171 0.00000 0.00008 -0.00058 -0.00049 0.00122 D58 1.97741 -0.00004 0.00010 -0.00122 -0.00112 1.97628 D59 2.09827 0.00001 0.00021 -0.00064 -0.00043 2.09784 D60 -1.97285 0.00003 0.00015 -0.00058 -0.00043 -1.97327 D61 0.00285 -0.00001 0.00017 -0.00122 -0.00105 0.00179 D62 1.81168 0.00000 -0.00008 0.00017 0.00009 1.81177 D63 -2.36108 0.00003 -0.00006 0.00049 0.00042 -2.36066 D64 -0.26151 0.00001 -0.00011 0.00035 0.00024 -0.26127 D65 -1.81605 0.00005 -0.00017 0.00156 0.00139 -1.81466 D66 0.25667 0.00003 -0.00014 0.00173 0.00158 0.25825 D67 2.35627 0.00002 -0.00020 0.00148 0.00128 2.35756 D68 0.00073 0.00000 0.00003 0.00004 0.00007 0.00081 D69 2.13431 0.00002 -0.00002 0.00006 0.00004 2.13435 D70 -2.10189 0.00001 0.00001 -0.00003 -0.00001 -2.10190 D71 -2.13264 -0.00002 0.00008 -0.00006 0.00002 -2.13262 D72 0.00093 0.00000 0.00003 -0.00004 -0.00001 0.00092 D73 2.04792 -0.00001 0.00006 -0.00013 -0.00007 2.04785 D74 2.10357 -0.00001 0.00004 -0.00002 0.00002 2.10359 D75 -2.04604 0.00000 -0.00001 0.00001 0.00000 -2.04605 D76 0.00095 0.00000 0.00002 -0.00008 -0.00006 0.00088 D77 0.42644 -0.00002 0.00001 0.00063 0.00064 0.42708 D78 2.42549 -0.00002 -0.00003 0.00064 0.00061 2.42611 D79 -1.64307 -0.00001 0.00010 0.00036 0.00046 -1.64261 D80 -0.42443 0.00001 0.00010 -0.00149 -0.00139 -0.42581 D81 -2.42327 -0.00002 0.00012 -0.00161 -0.00149 -2.42477 D82 1.64579 -0.00002 0.00012 -0.00163 -0.00151 1.64429 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002725 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-6.456223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453566 0.269030 -0.021647 2 6 0 0.055033 0.136080 -0.027886 3 6 0 -0.819165 2.589375 0.011574 4 6 0 -1.903775 1.532429 -0.000687 5 6 0 0.624825 0.913952 -1.245523 6 1 0 1.725094 0.824876 -1.316712 7 6 0 0.100926 2.381641 -1.222560 8 1 0 0.895641 3.148719 -1.281587 9 1 0 -1.234621 3.615684 0.015352 10 1 0 0.382005 -0.921358 -0.057532 11 6 0 0.069376 2.324266 1.259164 12 1 0 0.908662 3.038924 1.291012 13 1 0 -0.523546 2.504954 2.173297 14 6 0 0.587889 0.867446 1.236147 15 1 0 1.690189 0.842980 1.257267 16 1 0 0.250772 0.327025 2.138453 17 8 0 0.151441 0.368918 -2.496353 18 8 0 -0.625096 2.538017 -2.461088 19 6 0 -0.869396 1.235735 -3.025237 20 1 0 -2.936292 1.842663 0.006277 21 1 0 -2.057244 -0.624175 -0.032733 22 1 0 -0.703479 1.312621 -4.107969 23 1 0 -1.859992 0.876418 -2.713541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514459 0.000000 3 C 2.405736 2.604695 0.000000 4 C 1.341381 2.405714 1.514485 0.000000 5 C 2.496699 1.553186 2.544099 2.885472 0.000000 6 H 3.477073 2.219147 3.369132 3.924442 1.106162 7 C 2.884747 2.543992 1.553321 2.496590 1.558560 8 H 3.924134 3.369626 2.219389 3.477043 2.251405 9 H 3.354012 3.711162 1.107217 2.188145 3.513787 10 H 2.188066 1.107232 3.711176 3.353967 2.199692 11 C 2.860738 2.538673 1.554435 2.471347 2.927621 12 H 3.869820 3.300709 2.196461 3.442066 3.321156 13 H 3.268344 3.285046 2.183476 2.752643 3.941874 14 C 2.471373 1.554545 2.538586 2.860131 2.482380 15 H 3.442126 2.196602 3.301288 3.869673 2.721028 16 H 2.752120 2.183529 3.284297 3.266648 3.454806 17 O 2.951304 2.481297 3.487435 3.435989 1.444206 18 O 3.433006 3.486021 2.480798 2.949542 2.382748 19 C 3.208944 3.323841 3.325219 3.210275 2.345980 20 H 2.162308 3.444070 2.244957 1.078139 3.887294 21 H 1.078131 2.244934 3.444083 2.162295 3.321173 22 H 4.283659 4.313544 4.314408 4.284716 3.180712 23 H 2.789336 3.380557 3.382868 2.791387 2.886313 6 7 8 9 10 6 H 0.000000 7 C 2.251733 0.000000 8 H 2.467686 1.106102 0.000000 9 H 4.280528 2.199767 2.537345 0.000000 10 H 2.537470 3.513701 4.281081 4.817005 0.000000 11 C 3.409503 2.482587 2.796042 2.217034 3.516461 12 H 3.516930 2.720754 2.574974 2.560005 4.216607 13 H 4.478751 3.454999 3.790086 2.529047 4.187629 14 C 2.795020 2.928337 3.411437 3.516347 2.217163 15 H 2.574279 3.323067 3.520443 4.217198 2.559868 16 H 3.789412 3.942120 4.480456 4.186792 2.529432 17 O 2.018869 2.382469 3.123585 4.332588 2.768722 18 O 3.125354 1.444131 2.019113 2.768690 4.331120 19 C 3.133566 2.346119 3.132918 3.878495 3.876380 20 H 4.951233 3.320426 4.248303 2.457513 4.319140 21 H 4.249051 3.886942 4.951151 4.319193 2.457411 22 H 3.731887 3.180481 3.730533 4.752682 4.751313 23 H 3.847938 2.886853 3.848032 3.916825 3.913174 11 12 13 14 15 11 C 0.000000 12 H 1.102793 0.000000 13 H 1.104466 1.764871 0.000000 14 C 1.546515 2.195728 2.189742 0.000000 15 H 2.195734 2.331115 2.915801 1.102774 0.000000 16 H 2.189755 2.916397 2.311744 1.104472 1.764829 17 O 4.234859 4.695365 5.179179 3.790854 4.084377 18 O 3.790548 4.084309 4.635616 4.234582 4.696792 19 C 4.519102 5.004297 5.362395 4.518706 5.004555 20 H 3.291763 4.226731 3.309977 3.857911 4.895780 21 H 3.858084 4.895630 4.124348 3.291157 4.226097 22 H 5.516054 5.893057 6.395963 5.515921 5.893723 23 H 4.647699 5.327131 5.321598 4.646744 5.326558 16 17 18 19 20 16 H 0.000000 17 O 4.636059 0.000000 18 O 5.177973 2.304179 0.000000 19 C 5.361363 1.439860 1.440099 0.000000 20 H 4.123191 4.239006 3.451526 3.718937 0.000000 21 H 3.308438 3.454555 4.236439 3.718242 2.619072 22 H 6.395293 2.053965 2.054253 1.098066 4.710989 23 H 5.319680 2.085807 2.085572 1.098882 3.080496 21 22 23 21 H 0.000000 22 H 4.710776 0.000000 23 H 3.078542 1.863391 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600290 0.668889 1.470530 2 6 0 -0.723313 1.302272 0.100392 3 6 0 -0.724620 -1.302421 0.097195 4 6 0 -0.601598 -0.672491 1.468953 5 6 0 0.427886 0.779825 -0.801925 6 1 0 0.404417 1.235328 -1.809676 7 6 0 0.427825 -0.778734 -0.803043 8 1 0 0.405543 -1.232357 -1.811602 9 1 0 -0.708158 -2.408633 0.141386 10 1 0 -0.705825 2.408368 0.147387 11 6 0 -2.040544 -0.771966 -0.537809 12 1 0 -2.156411 -1.162567 -1.562581 13 1 0 -2.902298 -1.155272 0.036910 14 6 0 -2.040129 0.774547 -0.535308 15 1 0 -2.156726 1.168544 -1.558676 16 1 0 -2.901170 1.156467 0.041411 17 8 0 1.723482 1.151963 -0.283586 18 8 0 1.722265 -1.152215 -0.282995 19 6 0 2.325686 -0.000137 0.335456 20 1 0 -0.523485 -1.312435 2.333102 21 1 0 -0.522839 1.306634 2.336352 22 1 0 3.388545 -0.000660 0.059628 23 1 0 2.107007 -0.000107 1.412360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269840 1.1688712 1.0614688 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 388.0136771568 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 0.000085 -0.000039 Ang= 0.03 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) = -0.114057069242 A.U. after 8 cycles NFock= 7 Conv=0.96D-08 -V/T= 0.9970 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 0.000051328 0.000035300 0.000121280 2 6 -0.000066751 -0.000059939 0.000041145 3 6 -0.000083715 -0.000020260 0.000015878 4 6 0.000060812 0.000018796 -0.000143135 5 6 0.000064566 -0.000069613 -0.000080033 6 1 -0.000035568 0.000033144 -0.000009486 7 6 -0.000008629 0.000095192 0.000041156 8 1 -0.000013989 -0.000010943 -0.000007875 9 1 0.000008870 -0.000043004 -0.000004978 10 1 -0.000014235 0.000045240 0.000001331 11 6 0.000026646 0.000027123 -0.000011712 12 1 -0.000006986 -0.000026830 0.000004126 13 1 0.000001565 -0.000001129 -0.000006049 14 6 0.000024844 -0.000031998 -0.000031727 15 1 -0.000019289 0.000015401 -0.000003770 16 1 -0.000000992 0.000003234 -0.000009303 17 8 0.000006294 0.000002645 0.000092732 18 8 0.000044765 -0.000059666 -0.000002807 19 6 0.000026798 0.000082511 0.000026488 20 1 -0.000013035 0.000013352 0.000044684 21 1 -0.000003007 -0.000020493 -0.000040280 22 1 0.000006541 0.000008094 -0.000058629 23 1 -0.000056834 -0.000036159 0.000020964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143135 RMS 0.000044227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069004 RMS 0.000016465 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -5.65D-07 DEPred=-6.46D-07 R= 8.75D-01 Trust test= 8.75D-01 RLast= 7.45D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00422 0.00491 0.00604 0.00739 0.01448 Eigenvalues --- 0.01485 0.02088 0.02770 0.03200 0.03659 Eigenvalues --- 0.03969 0.04511 0.04742 0.04921 0.04987 Eigenvalues --- 0.05058 0.05162 0.05585 0.06922 0.07081 Eigenvalues --- 0.07631 0.07738 0.07919 0.07966 0.08240 Eigenvalues --- 0.08541 0.09004 0.09235 0.09693 0.10333 Eigenvalues --- 0.11525 0.11700 0.12407 0.15276 0.16000 Eigenvalues --- 0.16752 0.18439 0.19399 0.24206 0.25459 Eigenvalues --- 0.26308 0.27395 0.27479 0.27848 0.29607 Eigenvalues --- 0.30066 0.31344 0.31462 0.31514 0.31532 Eigenvalues --- 0.31582 0.31582 0.31609 0.32476 0.34537 Eigenvalues --- 0.36944 0.37110 0.37231 0.37371 0.37630 Eigenvalues --- 0.39540 0.46375 0.62339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.27328621D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94078 0.08120 -0.02542 0.00170 0.00175 Iteration 1 RMS(Cart)= 0.00060302 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 -0.00005 -0.00002 0.00003 0.00000 2.86192 R2 2.53484 0.00000 0.00002 -0.00004 -0.00002 2.53482 R3 2.03737 0.00002 -0.00001 0.00005 0.00004 2.03741 R4 2.93510 0.00002 -0.00004 0.00040 0.00036 2.93546 R5 2.09237 -0.00005 0.00001 -0.00011 -0.00010 2.09227 R6 2.93766 -0.00004 -0.00001 -0.00009 -0.00010 2.93757 R7 2.86196 -0.00005 -0.00002 -0.00003 -0.00005 2.86191 R8 2.93535 -0.00002 -0.00004 0.00013 0.00009 2.93544 R9 2.09234 -0.00004 0.00001 -0.00010 -0.00009 2.09225 R10 2.93746 0.00000 0.00000 0.00012 0.00012 2.93757 R11 2.03739 0.00002 -0.00001 0.00003 0.00002 2.03741 R12 2.09034 -0.00004 0.00001 -0.00005 -0.00003 2.09031 R13 2.94525 0.00002 -0.00002 0.00049 0.00046 2.94572 R14 2.72915 -0.00007 -0.00001 -0.00035 -0.00036 2.72879 R15 2.09023 -0.00002 0.00001 0.00010 0.00011 2.09034 R16 2.72901 -0.00003 -0.00002 -0.00017 -0.00019 2.72882 R17 2.08398 -0.00002 0.00000 -0.00015 -0.00015 2.08383 R18 2.08714 -0.00001 0.00000 -0.00002 -0.00002 2.08712 R19 2.92249 0.00000 -0.00001 0.00019 0.00018 2.92267 R20 2.08394 -0.00002 0.00000 -0.00015 -0.00015 2.08379 R21 2.08715 -0.00001 0.00000 -0.00002 -0.00002 2.08713 R22 2.72094 0.00002 -0.00009 0.00050 0.00041 2.72136 R23 2.72139 -0.00004 -0.00001 -0.00018 -0.00019 2.72120 R24 2.07504 0.00006 -0.00003 0.00019 0.00017 2.07521 R25 2.07659 0.00007 -0.00003 0.00027 0.00025 2.07683 A1 2.00103 0.00001 0.00000 0.00006 0.00006 2.00108 A2 2.07715 -0.00001 0.00000 0.00003 0.00003 2.07718 A3 2.20501 0.00001 0.00000 -0.00009 -0.00009 2.20492 A4 1.90149 0.00000 -0.00001 0.00015 0.00015 1.90163 A5 1.95855 0.00000 0.00000 0.00008 0.00007 1.95862 A6 1.87213 0.00001 -0.00002 -0.00005 -0.00007 1.87206 A7 1.92727 0.00000 0.00000 -0.00003 -0.00004 1.92724 A8 1.85051 -0.00001 0.00003 -0.00013 -0.00011 1.85041 A9 1.94965 0.00000 0.00001 -0.00002 -0.00001 1.94965 A10 1.90122 0.00001 -0.00004 0.00015 0.00011 1.90133 A11 1.95865 0.00000 0.00000 -0.00003 -0.00003 1.95862 A12 1.87218 0.00001 0.00000 0.00019 0.00020 1.87238 A13 1.92723 0.00000 0.00000 0.00002 0.00002 1.92725 A14 1.85072 -0.00001 0.00003 -0.00036 -0.00033 1.85039 A15 1.94963 0.00001 0.00001 0.00001 0.00002 1.94964 A16 2.00103 0.00001 0.00000 0.00006 0.00006 2.00108 A17 2.20502 0.00001 0.00000 -0.00009 -0.00009 2.20493 A18 2.07714 -0.00001 0.00000 0.00003 0.00003 2.07717 A19 1.95522 0.00002 -0.00003 0.00016 0.00013 1.95535 A20 1.91427 -0.00001 0.00001 -0.00003 -0.00002 1.91425 A21 1.94952 0.00000 0.00000 0.00003 0.00004 1.94956 A22 1.99449 -0.00001 0.00002 -0.00032 -0.00030 1.99419 A23 1.81306 0.00000 0.00001 0.00014 0.00015 1.81321 A24 1.83172 0.00000 0.00000 0.00002 0.00001 1.83173 A25 1.91426 0.00000 0.00000 -0.00011 -0.00011 1.91416 A26 1.95545 0.00001 -0.00002 0.00008 0.00006 1.95551 A27 1.94886 0.00000 -0.00001 0.00052 0.00052 1.94938 A28 1.99409 0.00000 0.00001 0.00006 0.00007 1.99416 A29 1.83209 -0.00001 -0.00001 -0.00029 -0.00030 1.83179 A30 1.81352 0.00000 0.00002 -0.00027 -0.00024 1.81328 A31 1.92590 0.00001 -0.00001 0.00006 0.00006 1.92596 A32 1.90659 0.00000 0.00000 0.00003 0.00003 1.90662 A33 1.91810 0.00000 0.00001 0.00006 0.00007 1.91817 A34 1.85318 0.00000 0.00000 0.00003 0.00003 1.85320 A35 1.93448 0.00000 0.00001 -0.00019 -0.00018 1.93431 A36 1.92455 -0.00001 -0.00001 0.00001 0.00000 1.92454 A37 1.91810 0.00001 0.00000 -0.00004 -0.00004 1.91806 A38 1.92598 0.00001 0.00000 0.00011 0.00011 1.92608 A39 1.90653 -0.00001 0.00000 -0.00004 -0.00004 1.90648 A40 1.93451 -0.00001 0.00002 -0.00011 -0.00009 1.93442 A41 1.92456 -0.00001 -0.00001 -0.00002 -0.00004 1.92452 A42 1.85313 0.00000 0.00000 0.00011 0.00011 1.85324 A43 1.90004 0.00001 -0.00002 0.00016 0.00014 1.90018 A44 1.90005 0.00002 -0.00003 0.00020 0.00018 1.90022 A45 1.85484 -0.00001 0.00002 -0.00039 -0.00037 1.85447 A46 1.87257 0.00001 -0.00002 0.00022 0.00020 1.87277 A47 1.91567 -0.00001 -0.00001 -0.00014 -0.00015 1.91552 A48 1.87268 0.00000 0.00000 0.00007 0.00007 1.87276 A49 1.91505 0.00001 0.00001 0.00044 0.00046 1.91551 A50 2.02505 0.00000 0.00000 -0.00023 -0.00023 2.02482 D1 -0.98988 0.00002 0.00006 0.00107 0.00113 -0.98875 D2 -3.12965 0.00001 0.00007 0.00096 0.00103 -3.12862 D3 1.00597 0.00001 0.00007 0.00097 0.00104 1.00701 D4 2.15298 0.00000 -0.00014 -0.00128 -0.00141 2.15156 D5 0.01320 -0.00001 -0.00012 -0.00139 -0.00152 0.01168 D6 -2.13436 -0.00001 -0.00012 -0.00138 -0.00150 -2.13586 D7 0.00090 -0.00002 -0.00009 -0.00155 -0.00164 -0.00074 D8 3.14075 0.00001 0.00004 0.00120 0.00125 -3.14119 D9 3.14113 0.00001 0.00012 0.00100 0.00112 -3.14094 D10 -0.00221 0.00004 0.00025 0.00375 0.00401 0.00180 D11 -3.11144 -0.00001 0.00001 0.00015 0.00015 -3.11128 D12 0.93768 -0.00001 0.00000 0.00047 0.00047 0.93815 D13 -1.08558 0.00000 -0.00001 0.00045 0.00045 -1.08514 D14 -0.95296 -0.00001 -0.00001 0.00032 0.00032 -0.95264 D15 3.09616 0.00000 -0.00001 0.00065 0.00064 3.09679 D16 1.07289 0.00001 -0.00002 0.00063 0.00061 1.07350 D17 1.16188 -0.00001 0.00002 0.00020 0.00022 1.16210 D18 -1.07219 -0.00001 0.00001 0.00053 0.00054 -1.07165 D19 -3.09545 0.00000 0.00001 0.00051 0.00052 -3.09493 D20 -0.95622 0.00001 -0.00001 0.00040 0.00039 -0.95583 D21 -3.09482 0.00001 -0.00003 0.00049 0.00046 -3.09436 D22 1.15735 0.00001 -0.00003 0.00032 0.00029 1.15765 D23 1.07357 0.00001 -0.00002 0.00049 0.00047 1.07404 D24 -1.06503 0.00001 -0.00004 0.00058 0.00054 -1.06449 D25 -3.09604 0.00000 -0.00004 0.00041 0.00037 -3.09567 D26 -3.10926 0.00000 0.00000 0.00036 0.00036 -3.10891 D27 1.03532 0.00000 -0.00002 0.00044 0.00043 1.03575 D28 -0.99569 0.00000 -0.00002 0.00028 0.00026 -0.99543 D29 0.98890 0.00002 0.00008 0.00094 0.00102 0.98992 D30 -2.15109 -0.00001 -0.00004 -0.00160 -0.00164 -2.15273 D31 3.12849 0.00001 0.00004 0.00106 0.00110 3.12960 D32 -0.01150 -0.00001 -0.00008 -0.00148 -0.00155 -0.01305 D33 -1.00708 0.00003 0.00006 0.00118 0.00124 -1.00583 D34 2.13612 0.00000 -0.00006 -0.00135 -0.00141 2.13471 D35 -0.93924 0.00001 -0.00003 0.00074 0.00071 -0.93853 D36 3.11024 0.00000 -0.00003 0.00068 0.00065 3.11089 D37 1.08409 -0.00001 -0.00004 0.00062 0.00058 1.08467 D38 -3.09762 0.00001 0.00000 0.00065 0.00065 -3.09697 D39 0.95185 0.00000 0.00000 0.00060 0.00060 0.95245 D40 -1.07430 -0.00001 -0.00001 0.00054 0.00053 -1.07377 D41 1.07066 0.00001 -0.00003 0.00085 0.00082 1.07148 D42 -1.16305 0.00000 -0.00003 0.00079 0.00077 -1.16228 D43 3.09398 -0.00001 -0.00004 0.00074 0.00070 3.09468 D44 3.09377 -0.00001 0.00001 -0.00001 0.00001 3.09378 D45 -1.15835 0.00000 0.00001 0.00008 0.00009 -1.15826 D46 0.95525 -0.00001 0.00000 0.00015 0.00015 0.95540 D47 1.06417 -0.00001 0.00004 -0.00010 -0.00006 1.06411 D48 3.09523 -0.00001 0.00004 -0.00002 0.00002 3.09526 D49 -1.07435 -0.00002 0.00003 0.00005 0.00008 -1.07426 D50 -1.03624 0.00000 0.00002 0.00009 0.00012 -1.03612 D51 0.99482 0.00000 0.00002 0.00018 0.00020 0.99502 D52 3.10843 -0.00001 0.00001 0.00025 0.00026 3.10869 D53 0.00122 -0.00001 0.00000 -0.00112 -0.00112 0.00011 D54 2.21330 0.00001 -0.00001 -0.00105 -0.00107 2.21223 D55 -2.09482 0.00000 0.00002 -0.00152 -0.00150 -2.09633 D56 -2.21086 -0.00002 0.00002 -0.00106 -0.00104 -2.21189 D57 0.00122 0.00000 0.00001 -0.00099 -0.00098 0.00023 D58 1.97628 -0.00001 0.00004 -0.00146 -0.00142 1.97486 D59 2.09784 -0.00002 0.00001 -0.00109 -0.00108 2.09676 D60 -1.97327 0.00000 -0.00001 -0.00102 -0.00102 -1.97430 D61 0.00179 -0.00001 0.00002 -0.00149 -0.00146 0.00033 D62 1.81177 0.00000 -0.00005 0.00086 0.00081 1.81258 D63 -2.36066 0.00002 -0.00008 0.00115 0.00107 -2.35958 D64 -0.26127 0.00001 -0.00006 0.00087 0.00081 -0.26046 D65 -1.81466 0.00002 0.00002 0.00170 0.00172 -1.81294 D66 0.25825 0.00001 0.00001 0.00167 0.00168 0.25993 D67 2.35756 0.00001 0.00004 0.00148 0.00152 2.35908 D68 0.00081 0.00000 -0.00001 -0.00065 -0.00066 0.00015 D69 2.13435 0.00001 0.00000 -0.00061 -0.00061 2.13374 D70 -2.10190 0.00000 0.00000 -0.00056 -0.00056 -2.10246 D71 -2.13262 -0.00001 -0.00001 -0.00065 -0.00066 -2.13328 D72 0.00092 0.00000 0.00000 -0.00061 -0.00061 0.00031 D73 2.04785 0.00000 0.00000 -0.00056 -0.00056 2.04730 D74 2.10359 -0.00001 -0.00001 -0.00057 -0.00058 2.10301 D75 -2.04605 0.00000 0.00000 -0.00053 -0.00053 -2.04658 D76 0.00088 0.00000 0.00000 -0.00048 -0.00048 0.00040 D77 0.42708 -0.00001 0.00008 0.00006 0.00014 0.42721 D78 2.42611 -0.00001 0.00008 0.00005 0.00014 2.42624 D79 -1.64261 -0.00001 0.00006 -0.00018 -0.00011 -1.64273 D80 -0.42581 0.00000 -0.00006 -0.00111 -0.00117 -0.42699 D81 -2.42477 0.00000 -0.00005 -0.00121 -0.00126 -2.42602 D82 1.64429 -0.00001 -0.00006 -0.00126 -0.00132 1.64297 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003358 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-3.626456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453547 0.268717 -0.020790 2 6 0 0.055057 0.135831 -0.027496 3 6 0 -0.819447 2.589173 0.011265 4 6 0 -1.903878 1.532084 -0.001353 5 6 0 0.624692 0.913481 -1.245591 6 1 0 1.724907 0.824300 -1.317194 7 6 0 0.101303 2.381610 -1.222465 8 1 0 0.896350 3.148474 -1.280821 9 1 0 -1.235069 3.615366 0.014880 10 1 0 0.382126 -0.921528 -0.056897 11 6 0 0.069035 2.324326 1.259029 12 1 0 0.908089 3.039129 1.291016 13 1 0 -0.524047 2.504794 2.173090 14 6 0 0.588183 0.867631 1.236109 15 1 0 1.690425 0.843735 1.256790 16 1 0 0.251594 0.327282 2.138640 17 8 0 0.150646 0.368641 -2.496034 18 8 0 -0.623319 2.538433 -2.461639 19 6 0 -0.869478 1.236413 -3.025321 20 1 0 -2.936459 1.842114 0.006712 21 1 0 -2.057235 -0.624494 -0.032801 22 1 0 -0.703765 1.312711 -4.108216 23 1 0 -1.860483 0.878001 -2.713424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514460 0.000000 3 C 2.405749 2.604831 0.000000 4 C 1.341369 2.405749 1.514460 0.000000 5 C 2.496986 1.553376 2.544242 2.885214 0.000000 6 H 3.477342 2.219394 3.369468 3.924344 1.106143 7 C 2.885463 2.544330 1.553368 2.496710 1.558806 8 H 3.924627 3.369661 2.219518 3.477216 2.251718 9 H 3.353963 3.711251 1.107171 2.188066 3.513927 10 H 2.188077 1.107179 3.711259 3.353969 2.199792 11 C 2.860371 2.538671 1.554497 2.471557 2.927859 12 H 3.869541 3.300800 2.196498 3.442174 3.321606 13 H 3.267587 3.284803 2.183546 2.752872 3.941987 14 C 2.471266 1.554494 2.538773 2.860625 2.482391 15 H 3.442007 2.196576 3.301112 3.869852 2.720764 16 H 2.752104 2.183444 3.284663 3.267595 3.454830 17 O 2.951314 2.481333 3.486888 3.434836 1.444014 18 O 3.434914 3.486795 2.481188 2.950521 2.382599 19 C 3.210106 3.324606 3.324653 3.209639 2.346119 20 H 2.162258 3.444087 2.244963 1.078150 3.887469 21 H 1.078150 2.244971 3.444084 2.162252 3.320987 22 H 4.284758 4.314294 4.314262 4.284241 3.181007 23 H 2.790538 3.381467 3.381685 2.790168 2.886502 6 7 8 9 10 6 H 0.000000 7 C 2.251728 0.000000 8 H 2.467715 1.106158 0.000000 9 H 4.280879 2.199788 2.537671 0.000000 10 H 2.537582 3.513990 4.281043 4.817040 0.000000 11 C 3.410119 2.482366 2.795445 2.217066 3.516426 12 H 3.517871 2.720446 2.574187 2.560020 4.216670 13 H 4.479279 3.454857 3.789638 2.529189 4.187323 14 C 2.795241 2.928100 3.410593 3.516489 2.217073 15 H 2.574288 3.322209 3.518785 4.216965 2.559994 16 H 3.789521 3.942066 4.479682 4.187126 2.529219 17 O 2.018808 2.382531 3.124146 4.331987 2.769026 18 O 3.124448 1.444030 2.018880 2.768965 4.331862 19 C 3.133429 2.346099 3.133275 3.877615 3.877469 20 H 4.951465 3.321134 4.249087 2.457482 4.319116 21 H 4.248913 3.887319 4.951414 4.319102 2.457496 22 H 3.731863 3.180918 3.731563 4.752307 4.752280 23 H 3.848034 2.886590 3.848056 3.915093 3.914682 11 12 13 14 15 11 C 0.000000 12 H 1.102715 0.000000 13 H 1.104456 1.764818 0.000000 14 C 1.546609 2.195622 2.189816 0.000000 15 H 2.195691 2.330874 2.915924 1.102695 0.000000 16 H 2.189801 2.916088 2.311789 1.104461 1.764828 17 O 4.234602 4.695420 5.178714 3.790688 4.084154 18 O 3.790589 4.083911 4.635914 4.234696 4.695969 19 C 4.518852 5.004029 5.362052 4.518912 5.004376 20 H 3.291477 4.226445 3.309391 3.857996 4.895662 21 H 3.858158 4.895689 4.124204 3.291626 4.226546 22 H 5.516150 5.893242 6.395950 5.516252 5.893672 23 H 4.647072 5.326445 5.320765 4.647029 5.326605 16 17 18 19 20 16 H 0.000000 17 O 4.635958 0.000000 18 O 5.178536 2.303954 0.000000 19 C 5.361886 1.440079 1.439996 0.000000 20 H 4.123532 4.238523 3.453727 3.719208 0.000000 21 H 3.309339 3.453776 4.237862 3.718726 2.618921 22 H 6.395858 2.054366 2.054284 1.098154 4.711456 23 H 5.320403 2.085989 2.085907 1.099013 3.079996 21 22 23 21 H 0.000000 22 H 4.711014 0.000000 23 H 3.079276 1.863442 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601566 0.670435 1.469983 2 6 0 -0.724059 1.302371 0.099129 3 6 0 -0.723981 -1.302460 0.098733 4 6 0 -0.601004 -0.670933 1.469733 5 6 0 0.427896 0.779484 -0.802296 6 1 0 0.404896 1.234065 -1.810453 7 6 0 0.428018 -0.779321 -0.802474 8 1 0 0.405324 -1.233650 -1.810768 9 1 0 -0.707066 -2.408567 0.144208 10 1 0 -0.707113 2.408473 0.144930 11 6 0 -2.040107 -0.773241 -0.537034 12 1 0 -2.155825 -1.165107 -1.561255 13 1 0 -2.901769 -1.156040 0.038141 14 6 0 -2.040239 0.773368 -0.536700 15 1 0 -2.156333 1.165767 -1.560654 16 1 0 -2.901745 1.155748 0.038996 17 8 0 1.722979 1.152056 -0.283523 18 8 0 1.722982 -1.151897 -0.283361 19 6 0 2.325700 0.000071 0.335740 20 1 0 -0.523960 -1.309844 2.334756 21 1 0 -0.523498 1.309077 2.335113 22 1 0 3.388793 0.000033 0.060463 23 1 0 2.106663 0.000125 1.412705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267878 1.1687874 1.0614468 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 388.0072803228 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000433 0.000055 -0.000146 Ang= 0.05 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) = -0.114057175366 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9970 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 0.000067311 0.000022362 -0.000150324 2 6 -0.000038226 0.000013363 -0.000000897 3 6 -0.000014915 -0.000036696 -0.000048637 4 6 0.000067202 0.000025855 0.000115084 5 6 0.000008727 0.000034426 0.000048321 6 1 -0.000035157 0.000014090 0.000005966 7 6 0.000036035 -0.000020151 0.000055787 8 1 -0.000031615 -0.000037959 0.000007825 9 1 0.000005065 -0.000023352 -0.000003270 10 1 -0.000012316 0.000025587 -0.000006135 11 6 -0.000004058 -0.000030388 -0.000018114 12 1 0.000012437 0.000007013 0.000002199 13 1 -0.000002776 -0.000004623 -0.000008771 14 6 -0.000039236 0.000021367 -0.000020079 15 1 0.000015755 0.000007592 -0.000001978 16 1 0.000003065 0.000003679 0.000000395 17 8 -0.000088968 -0.000009167 -0.000038892 18 8 -0.000047360 -0.000007361 -0.000028258 19 6 0.000065580 -0.000007586 0.000065509 20 1 -0.000007917 0.000019085 -0.000034433 21 1 0.000006544 -0.000020574 0.000036116 22 1 0.000023475 0.000003339 0.000003170 23 1 0.000011347 0.000000100 0.000019415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150324 RMS 0.000037198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080936 RMS 0.000019609 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.06D-07 DEPred=-3.63D-07 R= 2.93D-01 Trust test= 2.93D-01 RLast= 9.16D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00398 0.00504 0.00629 0.00717 0.01448 Eigenvalues --- 0.01998 0.02079 0.02721 0.03135 0.03611 Eigenvalues --- 0.03936 0.04499 0.04762 0.04921 0.04984 Eigenvalues --- 0.05056 0.05172 0.05614 0.06908 0.07100 Eigenvalues --- 0.07598 0.07656 0.07925 0.07968 0.08245 Eigenvalues --- 0.08320 0.09015 0.09162 0.09724 0.10310 Eigenvalues --- 0.11488 0.11704 0.12369 0.15349 0.16000 Eigenvalues --- 0.16761 0.18434 0.19880 0.24483 0.25663 Eigenvalues --- 0.26968 0.27426 0.27558 0.27822 0.29552 Eigenvalues --- 0.29845 0.31455 0.31489 0.31522 0.31571 Eigenvalues --- 0.31582 0.31588 0.31617 0.32522 0.36164 Eigenvalues --- 0.37041 0.37180 0.37231 0.37563 0.38285 Eigenvalues --- 0.40708 0.47205 0.62145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.19372596D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58724 0.42620 -0.01505 -0.00980 0.01141 Iteration 1 RMS(Cart)= 0.00016815 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 -0.00008 0.00000 -0.00020 -0.00019 2.86172 R2 2.53482 0.00000 0.00003 -0.00001 0.00002 2.53484 R3 2.03741 0.00001 0.00000 0.00003 0.00003 2.03744 R4 2.93546 -0.00008 -0.00014 -0.00003 -0.00016 2.93529 R5 2.09227 -0.00003 0.00002 -0.00010 -0.00008 2.09219 R6 2.93757 -0.00002 0.00005 -0.00010 -0.00004 2.93753 R7 2.86191 -0.00007 0.00002 -0.00021 -0.00019 2.86172 R8 2.93544 -0.00007 -0.00002 -0.00009 -0.00011 2.93533 R9 2.09225 -0.00002 0.00001 -0.00008 -0.00007 2.09218 R10 2.93757 -0.00003 -0.00004 -0.00005 -0.00009 2.93748 R11 2.03741 0.00001 0.00001 0.00003 0.00003 2.03744 R12 2.09031 -0.00004 -0.00001 -0.00008 -0.00009 2.09021 R13 2.94572 -0.00005 -0.00019 0.00007 -0.00012 2.94560 R14 2.72879 0.00001 0.00016 -0.00012 0.00004 2.72883 R15 2.09034 -0.00005 -0.00007 -0.00006 -0.00013 2.09021 R16 2.72882 0.00000 0.00008 -0.00004 0.00004 2.72886 R17 2.08383 0.00001 0.00006 -0.00003 0.00003 2.08386 R18 2.08712 -0.00001 0.00001 -0.00002 -0.00001 2.08711 R19 2.92267 -0.00004 -0.00008 -0.00002 -0.00009 2.92257 R20 2.08379 0.00002 0.00006 -0.00002 0.00003 2.08383 R21 2.08713 0.00000 0.00001 -0.00002 -0.00001 2.08712 R22 2.72136 -0.00008 -0.00021 -0.00001 -0.00022 2.72113 R23 2.72120 -0.00003 0.00010 -0.00014 -0.00004 2.72116 R24 2.07521 0.00000 -0.00004 0.00008 0.00004 2.07525 R25 2.07683 0.00000 -0.00008 0.00010 0.00003 2.07686 A1 2.00108 0.00000 -0.00002 0.00002 0.00000 2.00109 A2 2.07718 -0.00002 -0.00004 -0.00006 -0.00010 2.07708 A3 2.20492 0.00002 0.00006 0.00003 0.00010 2.20502 A4 1.90163 -0.00002 -0.00006 -0.00015 -0.00021 1.90143 A5 1.95862 0.00000 -0.00003 0.00000 -0.00003 1.95860 A6 1.87206 0.00001 0.00005 0.00013 0.00018 1.87224 A7 1.92724 0.00000 0.00003 -0.00003 0.00000 1.92723 A8 1.85041 0.00000 0.00000 0.00000 0.00000 1.85041 A9 1.94965 0.00000 0.00001 0.00004 0.00005 1.94970 A10 1.90133 -0.00001 -0.00004 0.00006 0.00002 1.90135 A11 1.95862 0.00000 0.00001 -0.00003 -0.00002 1.95859 A12 1.87238 0.00001 -0.00006 0.00002 -0.00005 1.87233 A13 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A14 1.85039 0.00000 0.00010 -0.00009 0.00001 1.85039 A15 1.94964 0.00000 0.00000 0.00005 0.00005 1.94969 A16 2.00108 0.00000 -0.00002 0.00003 0.00001 2.00109 A17 2.20493 0.00002 0.00006 0.00003 0.00009 2.20502 A18 2.07717 -0.00002 -0.00004 -0.00006 -0.00010 2.07707 A19 1.95535 0.00001 0.00001 0.00011 0.00011 1.95546 A20 1.91425 0.00001 0.00002 -0.00004 -0.00002 1.91422 A21 1.94956 -0.00003 -0.00004 -0.00021 -0.00025 1.94931 A22 1.99419 -0.00001 0.00012 -0.00015 -0.00002 1.99417 A23 1.81321 0.00001 -0.00010 0.00022 0.00012 1.81333 A24 1.83173 0.00001 -0.00002 0.00007 0.00005 1.83178 A25 1.91416 0.00001 0.00004 0.00001 0.00006 1.91421 A26 1.95551 0.00000 0.00004 0.00000 0.00004 1.95555 A27 1.94938 -0.00002 -0.00025 0.00006 -0.00019 1.94919 A28 1.99416 -0.00001 -0.00002 -0.00001 -0.00003 1.99413 A29 1.83179 0.00000 0.00011 -0.00007 0.00004 1.83183 A30 1.81328 0.00001 0.00007 0.00001 0.00008 1.81336 A31 1.92596 0.00000 -0.00001 0.00007 0.00006 1.92601 A32 1.90662 0.00000 -0.00001 -0.00003 -0.00004 1.90658 A33 1.91817 0.00000 -0.00002 -0.00002 -0.00004 1.91813 A34 1.85320 0.00000 -0.00002 0.00004 0.00003 1.85323 A35 1.93431 0.00000 0.00005 -0.00005 0.00001 1.93431 A36 1.92454 0.00000 0.00002 -0.00002 -0.00001 1.92454 A37 1.91806 0.00000 0.00002 0.00002 0.00005 1.91810 A38 1.92608 0.00000 -0.00003 0.00002 -0.00002 1.92607 A39 1.90648 0.00000 0.00002 0.00001 0.00003 1.90651 A40 1.93442 0.00000 0.00001 -0.00009 -0.00007 1.93435 A41 1.92452 0.00000 0.00003 -0.00002 0.00001 1.92453 A42 1.85324 0.00000 -0.00005 0.00006 0.00000 1.85324 A43 1.90018 -0.00003 -0.00006 0.00006 0.00000 1.90018 A44 1.90022 -0.00004 -0.00008 0.00005 -0.00003 1.90019 A45 1.85447 0.00005 0.00013 0.00009 0.00022 1.85468 A46 1.87277 -0.00002 -0.00009 -0.00001 -0.00010 1.87267 A47 1.91552 -0.00002 0.00008 -0.00016 -0.00008 1.91545 A48 1.87276 -0.00001 -0.00005 0.00000 -0.00005 1.87271 A49 1.91551 -0.00001 -0.00022 0.00010 -0.00012 1.91539 A50 2.02482 0.00002 0.00015 -0.00002 0.00013 2.02495 D1 -0.98875 -0.00002 -0.00047 -0.00021 -0.00067 -0.98942 D2 -3.12862 -0.00001 -0.00044 -0.00007 -0.00051 -3.12913 D3 1.00701 -0.00002 -0.00047 -0.00021 -0.00068 1.00633 D4 2.15156 0.00001 0.00073 -0.00015 0.00059 2.15215 D5 0.01168 0.00002 0.00076 -0.00001 0.00075 0.01244 D6 -2.13586 0.00000 0.00073 -0.00015 0.00058 -2.13528 D7 -0.00074 0.00002 0.00069 0.00015 0.00085 0.00011 D8 -3.14119 0.00000 -0.00039 -0.00013 -0.00052 3.14148 D9 -3.14094 -0.00001 -0.00061 0.00009 -0.00052 -3.14146 D10 0.00180 -0.00003 -0.00170 -0.00019 -0.00189 -0.00009 D11 -3.11128 0.00001 -0.00002 0.00012 0.00010 -3.11118 D12 0.93815 0.00001 -0.00021 0.00027 0.00006 0.93822 D13 -1.08514 0.00001 -0.00017 0.00033 0.00016 -1.08498 D14 -0.95264 0.00000 -0.00008 0.00001 -0.00007 -0.95272 D15 3.09679 0.00000 -0.00027 0.00016 -0.00011 3.09668 D16 1.07350 0.00000 -0.00023 0.00022 -0.00001 1.07349 D17 1.16210 0.00000 -0.00006 0.00004 -0.00002 1.16209 D18 -1.07165 0.00000 -0.00024 0.00019 -0.00005 -1.07170 D19 -3.09493 0.00000 -0.00021 0.00025 0.00004 -3.09489 D20 -0.95583 0.00001 -0.00014 0.00020 0.00007 -0.95576 D21 -3.09436 0.00001 -0.00015 0.00029 0.00014 -3.09422 D22 1.15765 0.00001 -0.00007 0.00020 0.00013 1.15778 D23 1.07404 -0.00001 -0.00018 0.00010 -0.00008 1.07396 D24 -1.06449 0.00000 -0.00019 0.00018 -0.00001 -1.06450 D25 -3.09567 -0.00001 -0.00011 0.00009 -0.00002 -3.09569 D26 -3.10891 0.00000 -0.00014 0.00009 -0.00006 -3.10897 D27 1.03575 0.00000 -0.00015 0.00017 0.00002 1.03576 D28 -0.99543 0.00000 -0.00008 0.00008 0.00000 -0.99543 D29 0.98992 -0.00002 -0.00044 -0.00013 -0.00058 0.98934 D30 -2.15273 0.00001 0.00056 0.00013 0.00069 -2.15204 D31 3.12960 -0.00002 -0.00046 -0.00011 -0.00058 3.12902 D32 -0.01305 0.00001 0.00054 0.00014 0.00069 -0.01237 D33 -1.00583 -0.00001 -0.00050 -0.00006 -0.00057 -1.00640 D34 2.13471 0.00001 0.00050 0.00020 0.00070 2.13540 D35 -0.93853 0.00000 -0.00028 0.00025 -0.00003 -0.93856 D36 3.11089 0.00000 -0.00032 0.00026 -0.00006 3.11083 D37 1.08467 -0.00001 -0.00027 0.00020 -0.00007 1.08461 D38 -3.09697 0.00000 -0.00027 0.00025 -0.00002 -3.09699 D39 0.95245 0.00000 -0.00031 0.00026 -0.00005 0.95240 D40 -1.07377 0.00000 -0.00026 0.00021 -0.00005 -1.07382 D41 1.07148 0.00000 -0.00033 0.00025 -0.00008 1.07140 D42 -1.16228 0.00000 -0.00036 0.00026 -0.00011 -1.16239 D43 3.09468 0.00000 -0.00031 0.00020 -0.00011 3.09457 D44 3.09378 0.00000 -0.00004 0.00002 -0.00002 3.09376 D45 -1.15826 0.00000 -0.00008 0.00010 0.00002 -1.15824 D46 0.95540 0.00000 -0.00008 0.00004 -0.00004 0.95536 D47 1.06411 0.00000 -0.00001 -0.00001 -0.00002 1.06409 D48 3.09526 0.00001 -0.00005 0.00007 0.00002 3.09528 D49 -1.07426 0.00000 -0.00005 0.00001 -0.00004 -1.07430 D50 -1.03612 0.00000 -0.00007 0.00002 -0.00005 -1.03618 D51 0.99502 0.00000 -0.00011 0.00010 -0.00001 0.99501 D52 3.10869 0.00000 -0.00011 0.00004 -0.00007 3.10862 D53 0.00011 0.00000 0.00046 -0.00032 0.00015 0.00025 D54 2.21223 0.00001 0.00054 -0.00032 0.00022 2.21245 D55 -2.09633 0.00002 0.00068 -0.00035 0.00032 -2.09600 D56 -2.21189 -0.00001 0.00034 -0.00031 0.00003 -2.21186 D57 0.00023 0.00000 0.00042 -0.00031 0.00011 0.00034 D58 1.97486 0.00001 0.00056 -0.00035 0.00021 1.97507 D59 2.09676 -0.00002 0.00042 -0.00055 -0.00013 2.09663 D60 -1.97430 -0.00002 0.00049 -0.00055 -0.00006 -1.97436 D61 0.00033 -0.00001 0.00063 -0.00058 0.00005 0.00038 D62 1.81258 0.00001 -0.00045 0.00062 0.00017 1.81275 D63 -2.35958 0.00001 -0.00052 0.00077 0.00025 -2.35934 D64 -0.26046 0.00001 -0.00044 0.00074 0.00030 -0.26016 D65 -1.81294 0.00000 -0.00063 0.00024 -0.00039 -1.81333 D66 0.25993 0.00000 -0.00064 0.00024 -0.00040 0.25953 D67 2.35908 0.00000 -0.00059 0.00020 -0.00038 2.35869 D68 0.00015 0.00000 0.00027 -0.00013 0.00014 0.00028 D69 2.13374 0.00000 0.00025 -0.00015 0.00010 2.13384 D70 -2.10246 0.00000 0.00022 -0.00015 0.00006 -2.10240 D71 -2.13328 0.00000 0.00027 -0.00018 0.00009 -2.13319 D72 0.00031 0.00000 0.00025 -0.00020 0.00005 0.00036 D73 2.04730 0.00000 0.00021 -0.00020 0.00002 2.04731 D74 2.10301 0.00000 0.00025 -0.00019 0.00006 2.10307 D75 -2.04658 0.00000 0.00023 -0.00021 0.00002 -2.04656 D76 0.00040 0.00000 0.00019 -0.00021 -0.00002 0.00039 D77 0.42721 0.00000 0.00008 -0.00060 -0.00052 0.42670 D78 2.42624 0.00000 0.00004 -0.00056 -0.00052 2.42573 D79 -1.64273 0.00000 0.00022 -0.00069 -0.00046 -1.64319 D80 -0.42699 -0.00001 0.00037 0.00019 0.00056 -0.42643 D81 -2.42602 0.00000 0.00043 0.00016 0.00059 -2.42544 D82 1.64297 -0.00001 0.00042 0.00011 0.00053 1.64349 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000858 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.764171D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5534 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.1072 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.5534 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.1072 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1061 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5588 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.444 -DE/DX = 0.0 ! ! R15 R(7,8) 1.1062 -DE/DX = 0.0 ! ! R16 R(7,18) 1.444 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1027 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1045 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5466 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1027 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1045 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4401 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.44 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(19,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6537 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.0138 -DE/DX = 0.0 ! ! A3 A(4,1,21) 126.3324 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.9556 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.2209 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.261 -DE/DX = 0.0 ! ! A7 A(5,2,10) 110.4225 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0206 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.7066 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.9383 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.2206 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.2793 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4233 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0193 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.7064 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6537 -DE/DX = 0.0 ! ! A17 A(1,4,20) 126.3331 -DE/DX = 0.0 ! ! A18 A(3,4,20) 119.0131 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.0331 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.6782 -DE/DX = 0.0 ! ! A21 A(2,5,17) 111.7014 -DE/DX = 0.0 ! ! A22 A(6,5,7) 114.2587 -DE/DX = 0.0 ! ! A23 A(6,5,17) 103.8895 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.9503 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.6731 -DE/DX = 0.0 ! ! A26 A(3,7,8) 112.0426 -DE/DX = 0.0 ! ! A27 A(3,7,18) 111.6911 -DE/DX = 0.0 ! ! A28 A(5,7,8) 114.257 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9538 -DE/DX = 0.0 ! ! A30 A(8,7,18) 103.893 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.3491 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2414 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.9029 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.1808 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8275 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.2683 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.8965 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.3565 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2335 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8341 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.2669 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.1826 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.8723 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.8748 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.2531 -DE/DX = 0.0001 ! ! A46 A(17,19,22) 107.3017 -DE/DX = 0.0 ! ! A47 A(17,19,23) 109.7514 -DE/DX = 0.0 ! ! A48 A(18,19,22) 107.301 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.7506 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.0136 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -56.651 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.257 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.6977 -DE/DX = 0.0 ! ! D4 D(21,1,2,5) 123.2754 -DE/DX = 0.0 ! ! D5 D(21,1,2,10) 0.6695 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -122.3759 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0423 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 180.0233 -DE/DX = 0.0 ! ! D9 D(21,1,4,3) -179.9625 -DE/DX = 0.0 ! ! D10 D(21,1,4,20) 0.1032 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -178.2634 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 53.7522 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.1738 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -54.5824 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.4332 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 61.5072 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 66.5837 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -61.4008 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -177.3267 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.765 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -177.2938 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.3283 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.538 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -60.9908 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -177.3687 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.1272 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.3439 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.0339 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 56.7181 -DE/DX = 0.0 ! ! D30 D(7,3,4,20) -123.3423 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.3126 -DE/DX = 0.0 ! ! D32 D(9,3,4,20) -0.7478 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.6299 -DE/DX = 0.0 ! ! D34 D(11,3,4,20) 122.3096 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -53.7738 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 178.2408 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.1472 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.4432 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 54.5714 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -61.5223 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 61.3914 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -66.594 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 177.3124 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.2604 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.3636 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7404 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 60.9692 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 177.3452 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.5507 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3655 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.0105 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.1146 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0061 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 126.7515 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -120.1106 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -126.7321 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0133 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 113.1513 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 120.1356 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -113.119 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0189 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 103.853 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -135.1943 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -14.9233 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -103.8738 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 14.8931 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 135.1652 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0083 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 122.2542 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.4621 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -122.2282 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0177 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 117.3014 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.4936 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -117.2605 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0232 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 24.4776 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 139.0136 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -94.1214 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -24.4645 -DE/DX = 0.0 ! ! D81 D(7,18,19,22) -139.001 -DE/DX = 0.0 ! ! D82 D(7,18,19,23) 94.135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453547 0.268717 -0.020790 2 6 0 0.055057 0.135831 -0.027496 3 6 0 -0.819447 2.589173 0.011265 4 6 0 -1.903878 1.532084 -0.001353 5 6 0 0.624692 0.913481 -1.245591 6 1 0 1.724907 0.824300 -1.317194 7 6 0 0.101303 2.381610 -1.222465 8 1 0 0.896350 3.148474 -1.280821 9 1 0 -1.235069 3.615366 0.014880 10 1 0 0.382126 -0.921528 -0.056897 11 6 0 0.069035 2.324326 1.259029 12 1 0 0.908089 3.039129 1.291016 13 1 0 -0.524047 2.504794 2.173090 14 6 0 0.588183 0.867631 1.236109 15 1 0 1.690425 0.843735 1.256790 16 1 0 0.251594 0.327282 2.138640 17 8 0 0.150646 0.368641 -2.496034 18 8 0 -0.623319 2.538433 -2.461639 19 6 0 -0.869478 1.236413 -3.025321 20 1 0 -2.936459 1.842114 0.006712 21 1 0 -2.057235 -0.624494 -0.032801 22 1 0 -0.703765 1.312711 -4.108216 23 1 0 -1.860483 0.878001 -2.713424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514460 0.000000 3 C 2.405749 2.604831 0.000000 4 C 1.341369 2.405749 1.514460 0.000000 5 C 2.496986 1.553376 2.544242 2.885214 0.000000 6 H 3.477342 2.219394 3.369468 3.924344 1.106143 7 C 2.885463 2.544330 1.553368 2.496710 1.558806 8 H 3.924627 3.369661 2.219518 3.477216 2.251718 9 H 3.353963 3.711251 1.107171 2.188066 3.513927 10 H 2.188077 1.107179 3.711259 3.353969 2.199792 11 C 2.860371 2.538671 1.554497 2.471557 2.927859 12 H 3.869541 3.300800 2.196498 3.442174 3.321606 13 H 3.267587 3.284803 2.183546 2.752872 3.941987 14 C 2.471266 1.554494 2.538773 2.860625 2.482391 15 H 3.442007 2.196576 3.301112 3.869852 2.720764 16 H 2.752104 2.183444 3.284663 3.267595 3.454830 17 O 2.951314 2.481333 3.486888 3.434836 1.444014 18 O 3.434914 3.486795 2.481188 2.950521 2.382599 19 C 3.210106 3.324606 3.324653 3.209639 2.346119 20 H 2.162258 3.444087 2.244963 1.078150 3.887469 21 H 1.078150 2.244971 3.444084 2.162252 3.320987 22 H 4.284758 4.314294 4.314262 4.284241 3.181007 23 H 2.790538 3.381467 3.381685 2.790168 2.886502 6 7 8 9 10 6 H 0.000000 7 C 2.251728 0.000000 8 H 2.467715 1.106158 0.000000 9 H 4.280879 2.199788 2.537671 0.000000 10 H 2.537582 3.513990 4.281043 4.817040 0.000000 11 C 3.410119 2.482366 2.795445 2.217066 3.516426 12 H 3.517871 2.720446 2.574187 2.560020 4.216670 13 H 4.479279 3.454857 3.789638 2.529189 4.187323 14 C 2.795241 2.928100 3.410593 3.516489 2.217073 15 H 2.574288 3.322209 3.518785 4.216965 2.559994 16 H 3.789521 3.942066 4.479682 4.187126 2.529219 17 O 2.018808 2.382531 3.124146 4.331987 2.769026 18 O 3.124448 1.444030 2.018880 2.768965 4.331862 19 C 3.133429 2.346099 3.133275 3.877615 3.877469 20 H 4.951465 3.321134 4.249087 2.457482 4.319116 21 H 4.248913 3.887319 4.951414 4.319102 2.457496 22 H 3.731863 3.180918 3.731563 4.752307 4.752280 23 H 3.848034 2.886590 3.848056 3.915093 3.914682 11 12 13 14 15 11 C 0.000000 12 H 1.102715 0.000000 13 H 1.104456 1.764818 0.000000 14 C 1.546609 2.195622 2.189816 0.000000 15 H 2.195691 2.330874 2.915924 1.102695 0.000000 16 H 2.189801 2.916088 2.311789 1.104461 1.764828 17 O 4.234602 4.695420 5.178714 3.790688 4.084154 18 O 3.790589 4.083911 4.635914 4.234696 4.695969 19 C 4.518852 5.004029 5.362052 4.518912 5.004376 20 H 3.291477 4.226445 3.309391 3.857996 4.895662 21 H 3.858158 4.895689 4.124204 3.291626 4.226546 22 H 5.516150 5.893242 6.395950 5.516252 5.893672 23 H 4.647072 5.326445 5.320765 4.647029 5.326605 16 17 18 19 20 16 H 0.000000 17 O 4.635958 0.000000 18 O 5.178536 2.303954 0.000000 19 C 5.361886 1.440079 1.439996 0.000000 20 H 4.123532 4.238523 3.453727 3.719208 0.000000 21 H 3.309339 3.453776 4.237862 3.718726 2.618921 22 H 6.395858 2.054366 2.054284 1.098154 4.711456 23 H 5.320403 2.085989 2.085907 1.099013 3.079996 21 22 23 21 H 0.000000 22 H 4.711014 0.000000 23 H 3.079276 1.863442 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601566 0.670435 1.469983 2 6 0 -0.724059 1.302371 0.099129 3 6 0 -0.723981 -1.302460 0.098733 4 6 0 -0.601004 -0.670933 1.469733 5 6 0 0.427896 0.779484 -0.802296 6 1 0 0.404896 1.234065 -1.810453 7 6 0 0.428018 -0.779321 -0.802474 8 1 0 0.405324 -1.233650 -1.810768 9 1 0 -0.707066 -2.408567 0.144208 10 1 0 -0.707113 2.408473 0.144930 11 6 0 -2.040107 -0.773241 -0.537034 12 1 0 -2.155825 -1.165107 -1.561255 13 1 0 -2.901769 -1.156040 0.038141 14 6 0 -2.040239 0.773368 -0.536700 15 1 0 -2.156333 1.165767 -1.560654 16 1 0 -2.901745 1.155748 0.038996 17 8 0 1.722979 1.152056 -0.283523 18 8 0 1.722982 -1.151897 -0.283361 19 6 0 2.325700 0.000071 0.335740 20 1 0 -0.523960 -1.309844 2.334756 21 1 0 -0.523498 1.309077 2.335113 22 1 0 3.388793 0.000033 0.060463 23 1 0 2.106663 0.000125 1.412705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267878 1.1687874 1.0614468 ********************************************************************** 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 -- -1.16099 -1.10569 -1.04408 -0.96522 -0.96057 Alpha occ. eigenvalues -- -0.95217 -0.85739 -0.80245 -0.77608 -0.76450 Alpha occ. eigenvalues -- -0.66410 -0.63925 -0.63775 -0.61710 -0.58692 Alpha occ. eigenvalues -- -0.55830 -0.53869 -0.51921 -0.51502 -0.50931 Alpha occ. eigenvalues -- -0.48819 -0.48547 -0.47208 -0.46956 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38072 -0.37894 -0.35036 Alpha virt. eigenvalues -- 0.03700 0.06158 0.08178 0.11365 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14833 Alpha virt. eigenvalues -- 0.15499 0.16498 0.17154 0.19037 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16099 -1.10569 -1.04408 -0.96522 -0.96057 1 1 C 1S 0.18593 -0.23422 0.03713 0.40444 -0.16583 2 1PX 0.00689 0.02727 0.00484 -0.00422 0.01032 3 1PY -0.04454 0.05462 0.02883 -0.12986 -0.12716 4 1PZ -0.07801 0.07974 -0.02208 0.03185 0.07906 5 2 C 1S 0.23145 -0.27157 0.11087 0.00703 -0.43031 6 1PX 0.03472 0.05165 0.04111 -0.03764 0.01636 7 1PY -0.07901 0.07889 0.00672 -0.02609 -0.02839 8 1PZ -0.01069 -0.00223 -0.01362 0.17129 0.01733 9 3 C 1S 0.23147 -0.27156 -0.11089 0.00557 0.43041 10 1PX 0.03474 0.05164 -0.04110 -0.03760 -0.01608 11 1PY 0.07901 -0.07888 0.00671 0.02613 -0.02826 12 1PZ -0.01066 -0.00224 0.01359 0.17136 -0.01658 13 4 C 1S 0.18594 -0.23419 -0.03720 0.40386 0.16780 14 1PX 0.00683 0.02736 -0.00483 -0.00436 -0.01028 15 1PY 0.04457 -0.05465 0.02881 0.13028 -0.12651 16 1PZ -0.07800 0.07970 0.02211 0.03218 -0.07895 17 5 C 1S 0.33653 -0.04041 0.18851 -0.31493 -0.17636 18 1PX 0.05552 0.18217 0.11513 -0.00651 0.11454 19 1PY -0.06920 -0.00212 0.10425 0.03617 -0.10010 20 1PZ 0.08034 -0.00019 0.06239 0.07137 -0.02944 21 6 H 1S 0.10628 -0.02231 0.07516 -0.16482 -0.08910 22 7 C 1S 0.33655 -0.04039 -0.18838 -0.31556 0.17582 23 1PX 0.05551 0.18217 -0.11506 -0.00615 -0.11451 24 1PY 0.06918 0.00214 0.10426 -0.03583 -0.10017 25 1PZ 0.08039 -0.00017 -0.06242 0.07123 0.02970 26 8 H 1S 0.10628 -0.02228 -0.07509 -0.16512 0.08872 27 9 H 1S 0.07130 -0.08594 -0.05447 -0.00685 0.20689 28 10 H 1S 0.07130 -0.08595 0.05446 -0.00615 -0.20689 29 11 C 1S 0.15622 -0.28666 -0.03042 -0.07484 0.22680 30 1PX 0.05709 -0.06271 -0.01676 -0.01085 0.07497 31 1PY 0.02723 -0.04727 0.01892 -0.00824 -0.13166 32 1PZ 0.02193 -0.03373 -0.00453 0.05654 0.03240 33 12 H 1S 0.05794 -0.10708 -0.01542 -0.06162 0.10890 34 13 H 1S 0.05379 -0.10965 -0.01238 -0.01236 0.10505 35 14 C 1S 0.15622 -0.28667 0.03040 -0.07406 -0.22807 36 1PX 0.05709 -0.06272 0.01676 -0.01059 -0.07486 37 1PY -0.02724 0.04727 0.01892 0.00867 -0.13140 38 1PZ 0.02192 -0.03372 0.00453 0.05665 -0.03220 39 15 H 1S 0.05793 -0.10707 0.01542 -0.06124 -0.10957 40 16 H 1S 0.05380 -0.10967 0.01237 -0.01199 -0.10557 41 17 O 1S 0.35896 0.34572 0.60373 0.01659 0.18685 42 1PX -0.08946 0.01324 -0.08247 0.16386 0.08229 43 1PY -0.16001 -0.13578 -0.07753 -0.05807 -0.04047 44 1PZ 0.00521 0.02189 0.00324 0.12175 0.03373 45 18 O 1S 0.35904 0.34581 -0.60362 0.01707 -0.18694 46 1PX -0.08945 0.01327 0.08238 0.16414 -0.08214 47 1PY 0.16004 0.13581 -0.07753 0.05821 -0.04044 48 1PZ 0.00518 0.02188 -0.00324 0.12188 -0.03354 49 19 C 1S 0.25684 0.27645 -0.00002 0.30616 0.00016 50 1PX -0.12945 -0.08066 -0.00001 0.03015 0.00001 51 1PY -0.00003 -0.00004 0.25064 -0.00018 0.12137 52 1PZ -0.08813 -0.09083 -0.00001 0.02289 0.00005 53 20 H 1S 0.04946 -0.06547 -0.01750 0.16286 0.08355 54 21 H 1S 0.04946 -0.06547 0.01748 0.16314 -0.08276 55 22 H 1S 0.07029 0.09619 -0.00001 0.14504 0.00007 56 23 H 1S 0.09369 0.08470 -0.00001 0.14988 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -0.95217 -0.85739 -0.80245 -0.77608 -0.76450 1 1 C 1S -0.24518 -0.11395 -0.09899 -0.15132 -0.31418 2 1PX -0.03842 0.02953 0.02627 -0.01253 -0.01468 3 1PY 0.07637 0.04390 -0.07198 0.18188 -0.22673 4 1PZ -0.01195 -0.05701 0.00631 -0.19070 0.00005 5 2 C 1S -0.02934 0.08363 -0.05503 0.34750 -0.09700 6 1PX -0.15367 0.07578 0.18662 0.00990 -0.11881 7 1PY 0.01457 -0.02054 -0.00704 0.12653 -0.00994 8 1PZ -0.07401 -0.07180 -0.09441 0.01797 -0.23807 9 3 C 1S -0.02827 0.08362 0.05490 0.34760 0.09673 10 1PX -0.15372 0.07572 -0.18663 0.00993 0.11883 11 1PY -0.01463 0.02057 -0.00703 -0.12654 -0.00991 12 1PZ -0.07408 -0.07179 0.09437 0.01815 0.23807 13 4 C 1S -0.24480 -0.11393 0.09909 -0.15104 0.31428 14 1PX -0.03833 0.02957 -0.02629 -0.01243 0.01458 15 1PY -0.07669 -0.04388 -0.07185 -0.18202 -0.22662 16 1PZ -0.01215 -0.05705 -0.00619 -0.19077 0.00000 17 5 C 1S -0.20330 0.18235 0.32936 -0.15488 0.06319 18 1PX -0.01940 -0.16869 0.04332 -0.08811 0.00292 19 1PY 0.02335 -0.12962 0.17185 0.18282 0.03086 20 1PZ -0.01522 -0.03488 -0.03873 0.16131 -0.07119 21 6 H 1S -0.07506 0.07425 0.20391 -0.11074 0.07561 22 7 C 1S -0.20287 0.18227 -0.32934 -0.15507 -0.06307 23 1PX -0.01969 -0.16871 -0.04332 -0.08813 -0.00287 24 1PY -0.02359 0.12965 0.17185 -0.18277 0.03099 25 1PZ -0.01517 -0.03490 0.03868 0.16135 0.07108 26 8 H 1S -0.07484 0.07421 -0.20386 -0.11091 -0.07553 27 9 H 1S -0.00783 0.02298 0.03001 0.22988 0.05663 28 10 H 1S -0.00836 0.02299 -0.03009 0.22983 -0.05682 29 11 C 1S 0.40951 -0.14008 0.21839 -0.11672 -0.30435 30 1PX -0.06020 0.08875 -0.02118 0.13979 0.04018 31 1PY 0.08149 -0.03764 -0.11854 -0.11912 0.16063 32 1PZ -0.02954 -0.00900 0.02726 0.08491 0.06064 33 12 H 1S 0.18893 -0.05695 0.10737 -0.08620 -0.20874 34 13 H 1S 0.18777 -0.09836 0.13924 -0.06783 -0.16867 35 14 C 1S 0.40892 -0.14015 -0.21832 -0.11657 0.30446 36 1PX -0.06037 0.08874 0.02114 0.13977 -0.04034 37 1PY -0.08183 0.03762 -0.11858 0.11917 0.16054 38 1PZ -0.02964 -0.00899 -0.02737 0.08489 -0.06063 39 15 H 1S 0.18864 -0.05700 -0.10733 -0.08609 0.20883 40 16 H 1S 0.18748 -0.09839 -0.13921 -0.06774 0.16872 41 17 O 1S 0.05914 -0.34452 -0.11160 0.14498 0.01152 42 1PX 0.15432 0.10661 -0.28207 0.02331 -0.02068 43 1PY -0.06584 -0.14224 0.06173 0.10021 0.00762 44 1PZ 0.08265 0.10661 -0.17238 0.07463 -0.04788 45 18 O 1S 0.05862 -0.34453 0.11162 0.14499 -0.01167 46 1PX 0.15413 0.10668 0.28202 0.02340 0.02065 47 1PY 0.06575 0.14226 0.06169 -0.10018 0.00770 48 1PZ 0.08259 0.10665 0.17240 0.07473 0.04785 49 19 C 1S 0.28397 0.44734 -0.00005 -0.03735 0.00004 50 1PX 0.03492 0.10190 -0.00001 -0.00631 0.00001 51 1PY 0.00015 0.00000 -0.24424 -0.00005 -0.02802 52 1PZ -0.01612 0.10602 0.00002 0.01422 0.00001 53 20 H 1S -0.09739 -0.06201 0.06666 -0.09499 0.22662 54 21 H 1S -0.09761 -0.06199 -0.06658 -0.09518 -0.22657 55 22 H 1S 0.14282 0.24074 -0.00003 -0.02216 0.00002 56 23 H 1S 0.10602 0.24333 -0.00002 -0.01302 0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.66410 -0.63925 -0.63775 -0.61710 -0.58692 1 1 C 1S -0.07330 -0.19973 0.00335 0.00727 -0.01681 2 1PX 0.00751 0.00695 0.10459 0.07523 -0.06493 3 1PY -0.09195 -0.13707 0.10352 -0.18953 -0.05568 4 1PZ -0.23363 -0.12291 0.13571 0.01705 -0.17540 5 2 C 1S -0.04078 0.21659 -0.02464 -0.05360 -0.03363 6 1PX 0.03142 0.08949 0.12630 0.11468 -0.03306 7 1PY -0.24821 0.06688 0.15916 -0.15802 -0.06886 8 1PZ 0.05415 -0.14652 0.00135 -0.17589 0.12163 9 3 C 1S -0.04083 -0.21663 -0.02425 -0.05351 -0.03370 10 1PX 0.03139 -0.08917 0.12645 0.11475 -0.03305 11 1PY 0.24823 0.06653 -0.15926 0.15808 0.06881 12 1PZ 0.05426 0.14642 0.00106 -0.17587 0.12164 13 4 C 1S -0.07324 0.19975 0.00302 0.00722 -0.01680 14 1PX 0.00756 -0.00679 0.10463 0.07518 -0.06488 15 1PY 0.09201 -0.13724 -0.10326 0.18962 0.05567 16 1PZ -0.23361 0.12325 0.13537 0.01698 -0.17527 17 5 C 1S -0.04142 0.02183 0.01519 0.00264 0.04133 18 1PX 0.00659 -0.22784 0.08886 -0.19222 0.12293 19 1PY -0.18494 0.01288 0.09102 0.14625 0.12219 20 1PZ 0.26336 0.04918 0.16919 0.03897 -0.08697 21 6 H 1S -0.22883 -0.01118 -0.06579 0.02595 0.10655 22 7 C 1S -0.04150 -0.02180 0.01521 0.00266 0.04134 23 1PX 0.00659 0.22792 0.08844 -0.19226 0.12298 24 1PY 0.18492 0.01262 -0.09106 -0.14629 -0.12217 25 1PZ 0.26343 -0.04880 0.16930 0.03903 -0.08700 26 8 H 1S -0.22889 0.01110 -0.06584 0.02587 0.10659 27 9 H 1S -0.17885 -0.14065 0.09416 -0.13333 -0.05931 28 10 H 1S -0.17881 0.14083 0.09392 -0.13336 -0.05930 29 11 C 1S 0.01387 0.15167 0.03407 0.00494 0.00340 30 1PX 0.02136 -0.15539 -0.17131 0.14302 -0.13509 31 1PY 0.13470 -0.07061 -0.04495 0.10931 0.06552 32 1PZ 0.07906 -0.01565 -0.11317 -0.21394 0.29096 33 12 H 1S -0.07999 0.10910 0.10708 0.09863 -0.18850 34 13 H 1S -0.01124 0.16088 0.07671 -0.17248 0.16064 35 14 C 1S 0.01380 -0.15160 0.03435 0.00502 0.00332 36 1PX 0.02141 0.15516 -0.17159 0.14293 -0.13498 37 1PY -0.13477 -0.07057 0.04510 -0.10915 -0.06571 38 1PZ 0.07902 0.01522 -0.11320 -0.21401 0.29101 39 15 H 1S -0.08005 -0.10885 0.10732 0.09866 -0.18857 40 16 H 1S -0.01127 -0.16083 0.07694 -0.17241 0.16061 41 17 O 1S -0.06737 -0.03222 -0.10831 0.18581 0.02277 42 1PX -0.11168 0.21887 -0.30391 0.04240 -0.13922 43 1PY -0.13071 -0.06770 0.00928 0.30334 0.21992 44 1PZ 0.12743 0.21996 0.15180 0.12290 -0.09121 45 18 O 1S -0.06736 0.03209 -0.10832 0.18580 0.02280 46 1PX -0.11179 -0.21933 -0.30359 0.04232 -0.13919 47 1PY 0.13069 -0.06777 -0.00918 -0.30333 -0.21995 48 1PZ 0.12739 -0.21971 0.15214 0.12299 -0.09125 49 19 C 1S -0.09222 0.00008 0.07592 0.00852 0.11291 50 1PX -0.25070 -0.00013 -0.19996 0.09484 0.24038 51 1PY 0.00005 0.25231 -0.00016 0.00001 0.00003 52 1PZ 0.02348 0.00030 0.38577 0.23272 0.30592 53 20 H 1S -0.18876 0.21585 0.11733 -0.05895 -0.12763 54 21 H 1S -0.18878 -0.21558 0.11782 -0.05878 -0.12775 55 22 H 1S -0.20539 -0.00009 -0.14640 0.03241 0.17329 56 23 H 1S -0.00975 0.00026 0.31008 0.14893 0.23312 16 17 18 19 20 O O O O O Eigenvalues -- -0.55830 -0.53869 -0.51921 -0.51502 -0.50931 1 1 C 1S 0.12711 0.02445 0.02794 0.03555 -0.00871 2 1PX 0.02351 0.11376 -0.06813 0.03494 -0.08923 3 1PY 0.08185 -0.01276 -0.36874 0.00162 0.19106 4 1PZ 0.15645 -0.16391 -0.14672 -0.06773 0.06243 5 2 C 1S -0.12297 0.00845 0.01283 -0.01218 0.01896 6 1PX 0.06409 0.23840 -0.15543 0.17477 -0.17526 7 1PY -0.13014 0.01440 0.08951 -0.27890 -0.06376 8 1PZ -0.09154 0.11487 -0.02245 -0.02430 0.03025 9 3 C 1S 0.12296 0.00837 0.01292 0.01219 0.01896 10 1PX -0.06395 0.23849 -0.15597 -0.17431 -0.17505 11 1PY -0.13018 -0.01413 -0.09025 -0.27864 0.06370 12 1PZ 0.09157 0.11484 -0.02238 0.02404 0.03019 13 4 C 1S -0.12712 0.02463 0.02778 -0.03569 -0.00879 14 1PX -0.02338 0.11375 -0.06833 -0.03483 -0.08913 15 1PY 0.08187 0.01281 0.36880 0.00076 -0.19110 16 1PZ -0.15647 -0.16398 -0.14645 0.06832 0.06248 17 5 C 1S 0.18771 0.00674 -0.08197 0.07717 -0.06380 18 1PX -0.15951 0.06964 0.16365 -0.03968 0.22112 19 1PY 0.06229 0.04940 0.11923 -0.01409 0.03345 20 1PZ -0.23393 0.19551 -0.10060 0.31396 0.03609 21 6 H 1S 0.27218 -0.10925 0.06320 -0.17719 -0.05577 22 7 C 1S -0.18768 0.00689 -0.08220 -0.07694 -0.06382 23 1PX 0.15949 0.06943 0.16386 0.03937 0.22108 24 1PY 0.06225 -0.04946 -0.11921 -0.01390 -0.03343 25 1PZ 0.23410 0.19539 -0.10139 -0.31338 0.03639 26 8 H 1S -0.27223 -0.10908 0.06362 0.17687 -0.05595 27 9 H 1S 0.15410 0.01984 0.06796 0.21452 -0.03781 28 10 H 1S -0.15409 0.02010 0.06736 -0.21470 -0.03784 29 11 C 1S -0.02928 -0.01139 -0.02216 -0.06597 0.06482 30 1PX 0.01302 -0.18103 0.10572 0.04376 0.33818 31 1PY 0.00044 0.03237 -0.25740 0.00688 0.22707 32 1PZ 0.10209 -0.22638 -0.14037 0.06467 -0.07172 33 12 H 1S -0.08841 0.14969 0.14803 -0.08009 -0.00555 34 13 H 1S 0.01419 0.00094 -0.06273 -0.03561 -0.24826 35 14 C 1S 0.02928 -0.01143 -0.02197 0.06608 0.06479 36 1PX -0.01325 -0.18103 0.10553 -0.04390 0.33822 37 1PY 0.00045 -0.03229 0.25750 0.00601 -0.22700 38 1PZ -0.10205 -0.22637 -0.14055 -0.06425 -0.07161 39 15 H 1S 0.08838 0.14968 0.14832 0.07963 -0.00580 40 16 H 1S -0.01407 0.00086 -0.06267 0.03566 -0.24816 41 17 O 1S -0.07306 -0.06080 -0.08223 -0.09932 -0.06786 42 1PX 0.24643 -0.06685 -0.10573 -0.25150 -0.20357 43 1PY -0.13318 -0.00525 -0.13261 -0.17454 -0.04626 44 1PZ 0.10614 -0.18417 -0.08234 0.27164 -0.18206 45 18 O 1S 0.07302 -0.06088 -0.08195 0.09946 -0.06787 46 1PX -0.24642 -0.06657 -0.10510 0.25160 -0.20367 47 1PY -0.13315 0.00538 0.13219 -0.17487 0.04626 48 1PZ -0.10638 -0.18407 -0.08316 -0.27145 -0.18193 49 19 C 1S 0.00003 0.03602 0.05131 -0.00005 0.06352 50 1PX 0.00022 0.38698 -0.12087 0.00029 0.13336 51 1PY 0.27844 -0.00016 0.00017 0.09571 0.00001 52 1PZ -0.00018 -0.22298 0.05425 -0.00015 0.08552 53 20 H 1S -0.19263 -0.08025 -0.23601 0.01955 0.11299 54 21 H 1S 0.19262 -0.08025 -0.23603 -0.01889 0.11291 55 22 H 1S 0.00020 0.33888 -0.07252 0.00021 0.11815 56 23 H 1S -0.00012 -0.18615 0.08170 -0.00017 0.07837 21 22 23 24 25 O O O O O Eigenvalues -- -0.48819 -0.48547 -0.47208 -0.46956 -0.44220 1 1 C 1S 0.05433 -0.03613 0.04065 0.00539 0.01017 2 1PX 0.01273 0.06320 0.01967 -0.06873 -0.02580 3 1PY 0.22342 0.00954 0.01673 0.12702 0.00658 4 1PZ -0.27489 0.22334 0.05096 -0.02478 0.05536 5 2 C 1S -0.00768 -0.08492 0.02424 -0.01381 0.04182 6 1PX 0.04978 0.17865 0.04288 -0.15154 -0.20670 7 1PY -0.01580 0.37650 -0.15762 -0.09538 -0.01916 8 1PZ 0.33860 -0.08526 -0.13248 0.07046 -0.07769 9 3 C 1S -0.00813 0.08493 -0.02410 -0.01397 -0.04179 10 1PX 0.05068 -0.17853 -0.04193 -0.15199 0.20662 11 1PY 0.01340 0.37661 -0.15824 0.09439 -0.01931 12 1PZ 0.33833 0.08715 0.13182 0.07138 0.07748 13 4 C 1S 0.05411 0.03636 -0.04073 0.00508 -0.01017 14 1PX 0.01310 -0.06312 -0.01915 -0.06887 0.02589 15 1PY -0.22336 0.00833 0.01759 -0.12691 0.00681 16 1PZ -0.27384 -0.22472 -0.05066 -0.02515 -0.05523 17 5 C 1S -0.03281 -0.03745 -0.06801 0.04677 -0.03807 18 1PX 0.01482 0.01645 -0.16509 0.03508 0.14542 19 1PY -0.03337 0.01941 0.02114 -0.36793 -0.07665 20 1PZ -0.25031 0.08520 0.08239 0.04932 0.01425 21 6 H 1S 0.15732 -0.06964 -0.08434 -0.13127 -0.06386 22 7 C 1S -0.03309 0.03720 0.06770 0.04720 0.03805 23 1PX 0.01506 -0.01624 0.16490 0.03614 -0.14539 24 1PY 0.03331 0.01943 0.01869 0.36805 -0.07665 25 1PZ -0.25008 -0.08664 -0.08255 0.04871 -0.01427 26 8 H 1S 0.15708 0.07057 0.08514 -0.13061 0.06381 27 9 H 1S -0.00198 -0.24659 0.11390 -0.08058 0.00051 28 10 H 1S -0.00352 0.24657 -0.11339 -0.08128 -0.00040 29 11 C 1S -0.02282 0.02979 -0.01830 -0.03213 -0.00739 30 1PX -0.06612 0.14856 -0.17841 0.03621 -0.34258 31 1PY 0.13635 0.01384 -0.00340 -0.39539 0.00955 32 1PZ -0.21412 0.26930 0.20331 -0.07273 0.19361 33 12 H 1S 0.11626 -0.19080 -0.14097 0.14174 -0.12310 34 13 H 1S -0.09548 0.03014 0.18056 0.03851 0.29043 35 14 C 1S -0.02264 -0.02980 0.01856 -0.03202 0.00744 36 1PX -0.06515 -0.14871 0.17826 0.03734 0.34267 37 1PY -0.13634 0.01284 -0.00600 0.39540 0.00948 38 1PZ -0.21292 -0.27021 -0.20274 -0.07426 -0.19353 39 15 H 1S 0.11536 0.19122 0.13990 0.14294 0.12291 40 16 H 1S -0.09552 -0.03081 -0.18085 0.03713 -0.29047 41 17 O 1S 0.03069 -0.03219 0.16089 0.09199 -0.05482 42 1PX 0.13510 -0.08998 0.08267 0.01296 -0.06707 43 1PY 0.01742 -0.01004 0.44977 0.19963 -0.33136 44 1PZ 0.04156 0.14527 -0.01095 -0.02031 -0.19540 45 18 O 1S 0.03057 0.03231 -0.16154 0.09100 0.05481 46 1PX 0.13473 0.09068 -0.08283 0.01247 0.06702 47 1PY -0.01749 -0.01007 0.45108 -0.19681 -0.33128 48 1PZ 0.04219 -0.14511 0.01095 -0.02028 0.19541 49 19 C 1S -0.01917 -0.00004 0.00017 -0.05210 0.00000 50 1PX -0.20558 -0.00060 -0.00054 0.17507 0.00001 51 1PY -0.00003 0.03208 -0.22491 -0.00070 0.03368 52 1PZ 0.10693 0.00030 -0.00059 0.18555 -0.00002 53 20 H 1S -0.02916 -0.12934 -0.06557 0.04418 -0.04491 54 21 H 1S -0.02975 0.12926 0.06534 0.04459 0.04487 55 22 H 1S -0.19238 -0.00055 -0.00021 0.07144 0.00002 56 23 H 1S 0.10465 0.00031 -0.00028 0.08690 -0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.41846 -0.41592 -0.38072 -0.37894 -0.35036 1 1 C 1S 0.02929 -0.01610 -0.01438 -0.01579 0.00882 2 1PX 0.01188 -0.00029 0.53009 0.05017 0.39763 3 1PY 0.01467 -0.21264 0.00974 -0.01428 -0.00873 4 1PZ -0.31495 0.03986 -0.01745 0.12656 -0.05034 5 2 C 1S 0.02559 0.00614 0.03523 0.04355 -0.03715 6 1PX 0.20298 -0.02137 -0.00688 0.21027 -0.15259 7 1PY -0.02937 0.31179 -0.04570 -0.03570 0.04160 8 1PZ 0.30168 0.01695 -0.06225 -0.20079 0.06659 9 3 C 1S -0.02553 0.00624 0.03471 -0.04391 -0.03716 10 1PX -0.20294 -0.02066 -0.00925 -0.21018 -0.15259 11 1PY -0.03068 -0.31168 0.04523 -0.03610 -0.04167 12 1PZ -0.30155 0.01829 -0.06013 0.20147 0.06649 13 4 C 1S -0.02939 -0.01596 -0.01379 0.01591 0.00911 14 1PX -0.01196 -0.00034 0.52951 -0.05593 0.39764 15 1PY 0.01551 0.21255 -0.00973 -0.01422 0.00889 16 1PZ 0.31510 0.03848 -0.01866 -0.12638 -0.05018 17 5 C 1S -0.00486 0.02751 -0.05533 0.02582 -0.01754 18 1PX 0.01574 0.04788 0.02093 -0.12068 0.10304 19 1PY -0.01545 -0.35672 -0.01724 -0.01621 -0.05702 20 1PZ -0.05114 -0.00391 -0.00801 0.21086 -0.11996 21 6 H 1S 0.03862 -0.11445 -0.04326 -0.18240 0.08340 22 7 C 1S 0.00500 0.02747 -0.05564 -0.02526 -0.01753 23 1PX -0.01558 0.04802 0.02228 0.12053 0.10304 24 1PY -0.01400 0.35681 0.01703 -0.01653 0.05710 25 1PZ 0.05113 -0.00414 -0.01032 -0.21076 -0.11991 26 8 H 1S -0.03909 -0.11421 -0.04127 0.18296 0.08339 27 9 H 1S -0.00140 0.27240 -0.02274 0.01386 0.01834 28 10 H 1S 0.00264 0.27238 -0.02295 -0.01372 0.01830 29 11 C 1S 0.01652 0.01487 0.03815 -0.00055 0.04566 30 1PX 0.14911 -0.01452 0.06056 0.11202 0.10485 31 1PY -0.02065 0.28137 -0.05311 -0.00472 -0.01788 32 1PZ 0.28974 -0.02251 0.07700 -0.08525 0.04850 33 12 H 1S -0.23032 -0.06110 -0.03476 0.06954 -0.01645 34 13 H 1S 0.04606 -0.07346 0.02834 -0.11781 -0.02324 35 14 C 1S -0.01647 0.01496 0.03817 0.00015 0.04566 36 1PX -0.14930 -0.01398 0.05925 -0.11262 0.10483 37 1PY -0.02202 -0.28126 0.05302 -0.00520 0.01787 38 1PZ -0.28989 -0.02121 0.07798 0.08445 0.04847 39 15 H 1S 0.23004 -0.06223 -0.03553 -0.06910 -0.01644 40 16 H 1S -0.04649 -0.07307 0.02971 0.11754 -0.02323 41 17 O 1S -0.00252 0.05731 0.01154 0.02018 -0.01268 42 1PX 0.15164 0.07731 0.15594 0.22431 -0.18591 43 1PY -0.04906 0.11741 -0.04230 -0.15291 0.06167 44 1PZ -0.18711 -0.03030 -0.35350 -0.42113 0.39192 45 18 O 1S 0.00277 0.05728 0.01131 -0.02032 -0.01265 46 1PX -0.15134 0.07783 0.15355 -0.22616 -0.18597 47 1PY -0.04950 -0.11715 0.04052 -0.15326 -0.06157 48 1PZ 0.18694 -0.03099 -0.34887 0.42500 0.39184 49 19 C 1S -0.00011 -0.05503 -0.00647 0.00004 -0.03136 50 1PX 0.00014 0.06604 -0.09267 0.00054 0.13700 51 1PY 0.01163 -0.00004 -0.00020 -0.03785 0.00002 52 1PZ 0.00028 0.13369 0.12783 -0.00073 -0.16085 53 20 H 1S 0.19640 -0.09451 0.01810 -0.08153 -0.01140 54 21 H 1S -0.19682 -0.09360 0.01904 0.08137 -0.01137 55 22 H 1S -0.00001 -0.00888 -0.13211 0.00078 0.17443 56 23 H 1S 0.00015 0.07349 0.19352 -0.00110 -0.22674 31 32 33 34 35 V V V V V Eigenvalues -- 0.03700 0.06158 0.08178 0.11365 0.12285 1 1 C 1S 0.00013 -0.01136 -0.02533 0.00200 0.04037 2 1PX -0.67333 -0.01593 -0.01547 -0.04606 0.02041 3 1PY 0.00364 -0.00981 -0.02021 0.00432 0.06115 4 1PZ 0.05802 0.01940 0.04599 -0.01375 -0.06590 5 2 C 1S -0.00343 -0.03599 -0.03198 0.06432 -0.01992 6 1PX -0.05753 -0.01676 0.07786 0.32567 -0.02267 7 1PY 0.00378 0.02239 0.01678 -0.04830 0.06609 8 1PZ 0.01005 0.05046 0.07228 -0.12793 -0.04179 9 3 C 1S 0.00332 0.03600 -0.03197 0.06434 0.01999 10 1PX 0.05754 0.01679 0.07787 0.32576 0.02218 11 1PY 0.00370 0.02241 -0.01680 0.04836 0.06611 12 1PZ -0.01016 -0.05049 0.07223 -0.12816 0.04155 13 4 C 1S 0.00035 0.01139 -0.02536 0.00197 -0.04033 14 1PX 0.67335 0.01593 -0.01558 -0.04611 -0.02035 15 1PY 0.00363 -0.00981 0.02018 -0.00445 0.06108 16 1PZ -0.05789 -0.01942 0.04599 -0.01387 0.06574 17 5 C 1S 0.06060 0.07499 0.15471 -0.08429 -0.33111 18 1PX -0.09239 0.28764 0.35310 0.30126 -0.14302 19 1PY 0.04574 0.23939 0.08171 -0.03939 0.55369 20 1PZ 0.06803 0.17131 0.18757 -0.08519 -0.02549 21 6 H 1S -0.03358 -0.06858 0.03102 0.04049 0.01251 22 7 C 1S -0.06057 -0.07501 0.15473 -0.08416 0.33121 23 1PX 0.09243 -0.28764 0.35313 0.30139 0.14293 24 1PY 0.04575 0.23941 -0.08171 0.03990 0.55365 25 1PZ -0.06794 -0.17134 0.18764 -0.08522 0.02576 26 8 H 1S 0.03360 0.06855 0.03097 0.04044 -0.01253 27 9 H 1S -0.00122 0.03030 -0.01435 0.00015 0.11434 28 10 H 1S 0.00126 -0.03031 -0.01436 0.00008 -0.11435 29 11 C 1S 0.05248 -0.03091 0.06629 0.04626 0.02430 30 1PX 0.09840 -0.06528 0.11387 0.11972 0.00645 31 1PY -0.05804 0.04591 -0.03878 -0.03732 0.06033 32 1PZ 0.05270 -0.02790 0.05529 0.04447 0.00011 33 12 H 1S -0.03001 -0.00266 0.02764 0.00681 0.01333 34 13 H 1S 0.00301 0.02283 -0.00696 0.06061 0.00806 35 14 C 1S -0.05246 0.03091 0.06628 0.04627 -0.02445 36 1PX -0.09833 0.06528 0.11391 0.11976 -0.00685 37 1PY -0.05802 0.04589 0.03880 0.03735 0.06022 38 1PZ -0.05268 0.02791 0.05529 0.04449 -0.00026 39 15 H 1S 0.03003 0.00264 0.02764 0.00686 -0.01342 40 16 H 1S -0.00302 -0.02282 -0.00696 0.06057 -0.00816 41 17 O 1S 0.00689 -0.19792 -0.15770 0.03193 0.02900 42 1PX 0.00315 0.09713 0.26864 0.16686 -0.06695 43 1PY -0.01075 0.25689 0.30541 -0.21632 -0.13835 44 1PZ -0.00876 -0.10098 0.05492 0.15631 -0.02119 45 18 O 1S -0.00691 0.19792 -0.15774 0.03195 -0.02904 46 1PX -0.00308 -0.09714 0.26862 0.16681 0.06695 47 1PY -0.01079 0.25679 -0.30547 0.21626 -0.13846 48 1PZ 0.00874 0.10083 0.05503 0.15630 0.02117 49 19 C 1S -0.00001 0.00006 0.21008 -0.27701 0.00006 50 1PX -0.00001 -0.00005 -0.20659 0.32418 -0.00006 51 1PY -0.00449 0.60080 -0.00004 -0.00002 -0.06226 52 1PZ -0.00003 -0.00009 -0.21255 0.29741 -0.00006 53 20 H 1S 0.00270 0.00073 -0.01286 0.02249 0.03089 54 21 H 1S -0.00301 -0.00073 -0.01288 0.02246 -0.03079 55 22 H 1S 0.00000 -0.00001 -0.13145 -0.04523 -0.00001 56 23 H 1S 0.00001 0.00000 -0.05377 -0.00878 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14833 1 1 C 1S -0.09640 -0.03402 -0.01802 -0.04397 0.12838 2 1PX 0.03115 -0.03398 -0.03525 0.17303 0.02384 3 1PY -0.07873 -0.02769 0.01329 -0.04785 0.20887 4 1PZ 0.22163 0.09276 0.03362 0.06107 -0.23239 5 2 C 1S -0.07932 -0.05815 -0.11672 -0.06953 -0.01399 6 1PX -0.04578 0.38108 0.07647 -0.41302 -0.17299 7 1PY 0.05351 0.02274 0.13584 0.04742 0.06611 8 1PZ 0.42220 0.15619 0.17567 0.22606 -0.32186 9 3 C 1S -0.07916 -0.05835 0.11677 0.06922 0.01404 10 1PX -0.04600 0.38069 -0.07639 0.41322 0.17326 11 1PY -0.05343 -0.02293 0.13593 0.04726 0.06608 12 1PZ 0.42208 0.15629 -0.17614 -0.22575 0.32190 13 4 C 1S -0.09639 -0.03410 0.01818 0.04385 -0.12847 14 1PX 0.03127 -0.03386 0.03521 -0.17307 -0.02383 15 1PY 0.07876 0.02752 0.01318 -0.04779 0.20885 16 1PZ 0.22169 0.09270 -0.03390 -0.06111 0.23252 17 5 C 1S 0.10830 -0.12997 0.13652 0.22656 0.04419 18 1PX -0.15587 -0.12011 -0.05805 -0.29595 -0.07317 19 1PY 0.09327 -0.10166 -0.02276 0.08079 -0.13059 20 1PZ 0.21920 -0.20706 0.10744 0.19942 -0.10237 21 6 H 1S 0.12937 -0.08228 0.00554 -0.05186 -0.10690 22 7 C 1S 0.10836 -0.12936 -0.13668 -0.22659 -0.04425 23 1PX -0.15601 -0.12015 0.05817 0.29563 0.07326 24 1PY -0.09307 0.10208 -0.02260 0.08090 -0.13057 25 1PZ 0.21904 -0.20677 -0.10774 -0.19933 0.10227 26 8 H 1S 0.12930 -0.08237 -0.00570 0.05187 0.10688 27 9 H 1S -0.01448 0.01908 0.10006 -0.00932 0.05846 28 10 H 1S -0.01467 0.01902 -0.10003 0.00933 -0.05842 29 11 C 1S 0.05682 0.09226 0.11654 0.03114 0.19161 30 1PX 0.12656 0.27889 -0.13707 0.14351 0.20238 31 1PY -0.03585 -0.07481 0.55917 -0.12066 0.19351 32 1PZ 0.09523 0.11739 -0.07656 0.03608 0.11777 33 12 H 1S 0.08526 0.05781 0.03056 -0.04107 0.07493 34 13 H 1S -0.02915 0.09996 0.06841 0.06016 0.01191 35 14 C 1S 0.05670 0.09226 -0.11660 -0.03098 -0.19162 36 1PX 0.12686 0.27899 0.13690 -0.14315 -0.20237 37 1PY 0.03660 0.07488 0.55910 -0.12057 0.19356 38 1PZ 0.09534 0.11738 0.07668 -0.03593 -0.11751 39 15 H 1S 0.08517 0.05782 -0.03067 0.04112 -0.07478 40 16 H 1S -0.02922 0.10000 -0.06834 -0.06011 -0.01191 41 17 O 1S 0.04209 0.01034 0.02084 0.01528 -0.01276 42 1PX 0.09018 -0.19852 0.09260 0.00787 -0.12833 43 1PY -0.16809 0.09500 -0.03536 -0.00608 0.07400 44 1PZ 0.01792 -0.09049 0.04018 -0.04858 -0.07589 45 18 O 1S 0.04209 0.01030 -0.02089 -0.01524 0.01279 46 1PX 0.09003 -0.19833 -0.09280 -0.00807 0.12835 47 1PY 0.16802 -0.09514 -0.03561 -0.00613 0.07406 48 1PZ 0.01783 -0.09051 -0.04026 0.04844 0.07595 49 19 C 1S -0.17783 0.14082 0.00013 0.00005 -0.00001 50 1PX 0.19978 -0.20254 -0.00018 -0.00009 0.00005 51 1PY -0.00013 -0.00001 -0.17197 0.01435 0.24588 52 1PZ 0.14903 -0.14450 -0.00012 -0.00006 0.00004 53 20 H 1S -0.10318 -0.04998 0.03023 -0.00274 0.06815 54 21 H 1S -0.10323 -0.04997 -0.03013 0.00279 -0.06813 55 22 H 1S -0.02646 0.09211 0.00006 0.00006 -0.00003 56 23 H 1S 0.04809 -0.00265 -0.00002 0.00001 -0.00003 41 42 43 44 45 V V V V V Eigenvalues -- 0.15499 0.16498 0.17154 0.19037 0.19121 1 1 C 1S -0.18110 -0.06942 0.05527 -0.00492 -0.01539 2 1PX 0.02808 -0.01331 -0.03258 -0.00166 -0.02229 3 1PY -0.12389 -0.15856 0.24406 -0.00274 -0.00432 4 1PZ 0.30650 0.13996 -0.11403 -0.05248 -0.04937 5 2 C 1S 0.34971 0.05226 -0.27240 -0.01480 -0.04016 6 1PX -0.00966 0.12030 0.12042 0.03475 0.01625 7 1PY -0.32657 -0.08383 0.24965 0.01562 -0.02083 8 1PZ 0.12645 0.18324 0.01145 -0.06606 -0.05397 9 3 C 1S 0.34976 -0.05253 0.27233 -0.01460 -0.04019 10 1PX -0.00956 -0.12049 -0.12028 0.03463 0.01622 11 1PY 0.32654 -0.08404 0.24959 -0.01546 0.02078 12 1PZ 0.12621 -0.18334 -0.01135 -0.06617 -0.05393 13 4 C 1S -0.18101 0.06958 -0.05522 -0.00493 -0.01542 14 1PX 0.02823 0.01330 0.03256 -0.00161 -0.02228 15 1PY 0.12367 -0.15862 0.24399 0.00284 0.00429 16 1PZ 0.30636 -0.14024 0.11410 -0.05245 -0.04937 17 5 C 1S -0.12346 -0.14028 0.11066 0.01371 -0.14466 18 1PX 0.11441 -0.28852 -0.17655 0.00494 0.02711 19 1PY -0.07122 -0.10015 -0.03862 0.00520 -0.09108 20 1PZ -0.08847 -0.18292 -0.03594 -0.05059 0.16773 21 6 H 1S 0.05660 -0.02712 -0.12066 -0.06159 0.27503 22 7 C 1S -0.12351 0.14042 -0.11071 0.01361 -0.14464 23 1PX 0.11482 0.28838 0.17651 0.00508 0.02704 24 1PY 0.07121 -0.10025 -0.03857 -0.00516 0.09103 25 1PZ -0.08838 0.18317 0.03598 -0.05054 0.16787 26 8 H 1S 0.05668 0.02716 0.12071 -0.06146 0.27510 27 9 H 1S 0.07097 -0.04420 0.03892 -0.00188 0.05124 28 10 H 1S 0.07101 0.04414 -0.03894 -0.00186 0.05128 29 11 C 1S -0.09829 0.02221 -0.23712 -0.01823 -0.00885 30 1PX -0.19106 -0.05616 -0.28155 -0.16020 0.01108 31 1PY 0.04423 0.10747 -0.19115 0.01391 0.00168 32 1PZ -0.05722 -0.03827 -0.09539 0.40551 0.00101 33 12 H 1S 0.03056 -0.02419 0.00813 0.40334 -0.00047 34 13 H 1S -0.03964 -0.00208 -0.05758 -0.35595 0.01645 35 14 C 1S -0.09822 -0.02215 0.23716 -0.01801 -0.00888 36 1PX -0.19101 0.05621 0.28185 -0.15977 0.01105 37 1PY -0.04425 0.10747 -0.19114 -0.01427 -0.00165 38 1PZ -0.05710 0.03831 0.09500 0.40549 0.00097 39 15 H 1S 0.03061 0.02413 -0.00839 0.40319 -0.00049 40 16 H 1S -0.03971 0.00205 0.05790 -0.35581 0.01646 41 17 O 1S -0.01190 0.01028 0.01475 0.00109 -0.02668 42 1PX -0.03738 -0.30936 -0.05765 -0.00221 0.01999 43 1PY 0.04703 0.06267 0.00890 -0.00281 0.02256 44 1PZ 0.00455 -0.17743 -0.04678 0.00512 0.00486 45 18 O 1S -0.01193 -0.01024 -0.01474 0.00108 -0.02667 46 1PX -0.03716 0.30943 0.05762 -0.00220 0.02005 47 1PY -0.04700 0.06278 0.00889 0.00280 -0.02254 48 1PZ 0.00469 0.17750 0.04677 0.00514 0.00487 49 19 C 1S 0.04785 -0.00002 0.00000 -0.03089 -0.40804 50 1PX -0.05765 0.00011 -0.00002 -0.02530 -0.27164 51 1PY 0.00015 0.42837 0.07437 0.00000 0.00003 52 1PZ -0.02165 0.00006 0.00000 -0.00588 -0.23229 53 20 H 1S -0.03633 -0.05417 0.12953 0.05230 0.05287 54 21 H 1S -0.03630 0.05418 -0.12959 0.05225 0.05288 55 22 H 1S 0.01841 -0.00007 0.00002 0.04357 0.46662 56 23 H 1S -0.03173 -0.00005 -0.00001 0.02165 0.43425 46 47 48 49 50 V V V V V Eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20981 1 1 C 1S 0.00965 0.02323 -0.07774 -0.36285 -0.09385 2 1PX 0.00819 0.00873 -0.00878 0.01046 0.00040 3 1PY 0.00286 0.01254 0.16168 0.25587 -0.05439 4 1PZ 0.07645 0.03240 -0.00190 0.05874 -0.09057 5 2 C 1S 0.09398 0.04616 0.01934 0.26785 -0.25894 6 1PX -0.02726 -0.01571 -0.01365 0.01959 -0.04428 7 1PY 0.03767 0.06141 0.09179 0.13735 -0.30409 8 1PZ 0.06810 0.02052 -0.03137 0.07279 0.03255 9 3 C 1S 0.09402 0.04613 -0.01948 -0.26773 -0.25895 10 1PX -0.02722 -0.01568 0.01370 -0.01954 -0.04436 11 1PY -0.03765 -0.06133 0.09196 0.13721 0.30408 12 1PZ 0.06806 0.02054 0.03132 -0.07276 0.03270 13 4 C 1S 0.00970 0.02331 0.07769 0.36289 -0.09377 14 1PX 0.00814 0.00871 0.00866 -0.01086 0.00055 15 1PY -0.00286 -0.01237 0.16170 0.25586 0.05447 16 1PZ 0.07649 0.03239 0.00187 -0.05859 -0.09052 17 5 C 1S 0.22716 0.07063 -0.21300 0.04905 0.11066 18 1PX 0.04692 0.02511 -0.05356 0.05291 -0.00654 19 1PY 0.15634 0.04891 -0.17636 -0.01099 0.10741 20 1PZ -0.22293 -0.02168 0.34409 -0.14193 -0.04662 21 6 H 1S -0.38599 -0.07795 0.47900 -0.13058 -0.14670 22 7 C 1S 0.22722 0.07090 0.21282 -0.04909 0.11061 23 1PX 0.04710 0.02518 0.05360 -0.05292 -0.00655 24 1PY -0.15637 -0.04910 -0.17616 -0.01099 -0.10736 25 1PZ -0.22307 -0.02210 -0.34403 0.14194 -0.04648 26 8 H 1S -0.38615 -0.07854 -0.47878 0.13063 -0.14652 27 9 H 1S -0.10907 -0.09253 0.10791 0.32920 0.45897 28 10 H 1S -0.10908 -0.09264 -0.10763 -0.32943 0.45897 29 11 C 1S 0.02628 0.02266 0.00359 0.03191 -0.06684 30 1PX -0.01863 -0.00985 0.00202 0.08017 0.06632 31 1PY -0.00758 -0.00600 -0.03428 -0.05946 0.01071 32 1PZ -0.05134 -0.01861 -0.02547 -0.09272 -0.00492 33 12 H 1S -0.05535 -0.03041 -0.02610 -0.12811 0.04682 34 13 H 1S -0.00684 -0.01438 0.00069 0.06434 0.09112 35 14 C 1S 0.02628 0.02265 -0.00367 -0.03185 -0.06687 36 1PX -0.01865 -0.00987 -0.00198 -0.08019 0.06615 37 1PY 0.00760 0.00598 -0.03432 -0.05950 -0.01073 38 1PZ -0.05129 -0.01860 0.02556 0.09276 -0.00441 39 15 H 1S -0.05532 -0.03039 0.02625 0.12811 0.04732 40 16 H 1S -0.00686 -0.01437 -0.00068 -0.06445 0.09073 41 17 O 1S -0.01359 -0.00167 -0.01112 0.00225 -0.00221 42 1PX 0.05599 0.09243 -0.05465 0.00133 0.04746 43 1PY -0.02587 -0.02134 0.02907 0.00388 -0.02486 44 1PZ 0.08427 -0.02987 -0.07365 0.02191 0.01238 45 18 O 1S -0.01359 -0.00165 0.01113 -0.00226 -0.00222 46 1PX 0.05604 0.09251 0.05450 -0.00133 0.04746 47 1PY 0.02591 0.02137 0.02904 0.00387 0.02486 48 1PZ 0.08436 -0.02978 0.07367 -0.02191 0.01237 49 19 C 1S -0.29812 -0.07810 0.00006 0.00000 -0.04882 50 1PX -0.00729 -0.44612 0.00024 0.00000 -0.04698 51 1PY 0.00006 0.00011 0.11316 -0.01362 0.00000 52 1PZ -0.23266 0.46698 -0.00025 -0.00001 0.07257 53 20 H 1S -0.07829 -0.04782 0.02917 -0.10658 0.16653 54 21 H 1S -0.07825 -0.04787 -0.02905 0.10650 0.16659 55 22 H 1S 0.14474 0.53937 -0.00029 0.00000 0.08170 56 23 H 1S 0.40824 -0.44053 0.00022 0.00001 -0.04108 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22494 0.22704 0.22743 1 1 C 1S 0.13015 -0.03418 -0.27475 -0.29347 0.18661 2 1PX -0.00057 0.01482 -0.01634 -0.02056 -0.00996 3 1PY -0.04067 -0.02975 0.26695 -0.26090 -0.17985 4 1PZ -0.03939 -0.02248 -0.07027 -0.18850 0.07466 5 2 C 1S -0.08105 0.09192 -0.14785 0.09327 0.11511 6 1PX 0.02966 -0.09090 0.03328 0.02800 0.05155 7 1PY -0.02067 0.08410 -0.23063 0.11301 0.17939 8 1PZ -0.09738 -0.02168 0.02159 0.11897 0.01030 9 3 C 1S 0.08131 0.09309 0.14701 0.09343 -0.11518 10 1PX -0.02960 -0.09122 -0.03246 0.02796 -0.05151 11 1PY -0.02108 -0.08585 -0.22986 -0.11330 0.17941 12 1PZ 0.09732 -0.02191 -0.02158 0.11893 -0.01019 13 4 C 1S -0.13005 -0.03189 0.27528 -0.29319 -0.18668 14 1PX 0.00070 0.01503 0.01590 -0.02003 0.01016 15 1PY -0.04073 0.03171 0.26646 0.26126 -0.17976 16 1PZ 0.03942 -0.02173 0.07071 -0.18840 -0.07481 17 5 C 1S -0.01265 0.01720 -0.02009 0.01306 -0.00268 18 1PX 0.00119 0.01825 -0.01805 -0.01849 0.00483 19 1PY -0.00729 0.01035 0.04268 0.00420 -0.04770 20 1PZ -0.00489 0.00586 0.00581 -0.02129 -0.02044 21 6 H 1S -0.00144 -0.01934 0.00697 -0.01775 0.01202 22 7 C 1S 0.01253 0.01736 0.01991 0.01308 0.00269 23 1PX -0.00120 0.01842 0.01792 -0.01847 -0.00485 24 1PY -0.00717 -0.01003 0.04280 -0.00416 -0.04771 25 1PZ 0.00495 0.00582 -0.00583 -0.02131 0.02043 26 8 H 1S 0.00161 -0.01940 -0.00678 -0.01776 -0.01202 27 9 H 1S -0.08109 -0.13679 -0.28388 -0.16119 0.20880 28 10 H 1S 0.08057 -0.13458 0.28511 -0.16089 -0.20874 29 11 C 1S 0.04321 -0.36968 -0.21819 0.07612 -0.33483 30 1PX 0.13326 0.16203 0.13260 -0.00997 0.19979 31 1PY -0.01066 0.22031 0.09764 -0.04057 0.00988 32 1PZ -0.43689 0.03856 0.00409 -0.03865 0.03373 33 12 H 1S -0.39630 0.31820 0.17727 -0.08159 0.24778 34 13 H 1S 0.29188 0.37192 0.25991 -0.04562 0.33049 35 14 C 1S -0.04313 -0.36750 0.22130 0.07615 0.33518 36 1PX -0.13326 0.16076 -0.13395 -0.00999 -0.19994 37 1PY -0.01088 -0.21948 0.09948 0.04067 0.01007 38 1PZ 0.43706 0.03836 -0.00429 -0.03864 -0.03370 39 15 H 1S 0.39637 0.31650 -0.17993 -0.08165 -0.24809 40 16 H 1S -0.29211 0.36938 -0.26304 -0.04567 -0.33083 41 17 O 1S 0.00041 -0.00397 0.00084 0.00404 0.00205 42 1PX -0.00542 0.01107 -0.00003 -0.00558 -0.01271 43 1PY -0.00015 0.00405 -0.00939 -0.00321 0.00612 44 1PZ -0.00216 0.00581 -0.00369 -0.00358 -0.00222 45 18 O 1S -0.00041 -0.00399 -0.00081 0.00404 -0.00204 46 1PX 0.00537 0.01108 -0.00007 -0.00559 0.01271 47 1PY -0.00017 -0.00413 -0.00936 0.00320 0.00613 48 1PZ 0.00215 0.00585 0.00365 -0.00358 0.00222 49 19 C 1S 0.00002 -0.00631 0.00003 0.00849 -0.00001 50 1PX 0.00002 -0.00658 0.00003 0.00281 0.00000 51 1PY 0.00439 -0.00001 -0.00423 0.00000 0.01170 52 1PZ -0.00003 0.00143 -0.00001 0.00820 0.00000 53 20 H 1S 0.05131 0.05466 -0.10988 0.47760 0.08949 54 21 H 1S -0.05145 0.05582 0.10902 0.47769 -0.08935 55 22 H 1S -0.00003 0.00745 -0.00004 -0.00433 0.00000 56 23 H 1S 0.00001 0.00043 0.00000 -0.01435 0.00000 56 V Eigenvalues -- 0.23013 1 1 C 1S 0.08506 2 1PX 0.03960 3 1PY 0.26225 4 1PZ 0.40345 5 2 C 1S 0.06967 6 1PX -0.00541 7 1PY -0.13553 8 1PZ 0.03400 9 3 C 1S -0.06963 10 1PX 0.00528 11 1PY -0.13554 12 1PZ -0.03404 13 4 C 1S -0.08507 14 1PX -0.03946 15 1PY 0.26238 16 1PZ -0.40338 17 5 C 1S -0.00972 18 1PX 0.03266 19 1PY 0.01782 20 1PZ -0.03804 21 6 H 1S -0.02320 22 7 C 1S 0.00977 23 1PX -0.03267 24 1PY 0.01777 25 1PZ 0.03802 26 8 H 1S 0.02315 27 9 H 1S -0.06708 28 10 H 1S 0.06704 29 11 C 1S 0.03898 30 1PX 0.03183 31 1PY 0.01524 32 1PZ 0.02470 33 12 H 1S -0.00137 34 13 H 1S -0.01241 35 14 C 1S -0.03919 36 1PX -0.03176 37 1PY 0.01511 38 1PZ -0.02466 39 15 H 1S 0.00156 40 16 H 1S 0.01262 41 17 O 1S -0.00148 42 1PX 0.00281 43 1PY -0.00132 44 1PZ 0.00936 45 18 O 1S 0.00147 46 1PX -0.00279 47 1PY -0.00131 48 1PZ -0.00935 49 19 C 1S -0.00002 50 1PX 0.00001 51 1PY -0.00652 52 1PZ -0.00001 53 20 H 1S 0.47289 54 21 H 1S -0.47288 55 22 H 1S 0.00000 56 23 H 1S 0.00003 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11711 2 1PX 0.00315 1.00857 3 1PY 0.04993 0.00261 1.00972 4 1PZ 0.04976 0.00022 0.03664 1.02374 5 2 C 1S 0.22647 -0.03480 0.18041 -0.39391 1.09988 6 1PX 0.04030 0.15961 0.03045 -0.06944 0.00404 7 1PY -0.19772 0.02510 -0.06680 0.28687 0.05695 8 1PZ 0.42495 -0.06293 0.32237 -0.56664 -0.00628 9 3 C 1S -0.00155 0.00149 0.00595 0.00557 -0.03695 10 1PX 0.00055 -0.02533 0.00310 0.00221 0.00490 11 1PY -0.00871 0.00018 0.01467 -0.01419 -0.02015 12 1PZ -0.00133 0.00081 0.02374 0.01081 -0.00255 13 4 C 1S 0.32005 -0.00044 -0.50820 0.00688 -0.00154 14 1PX -0.00137 0.96520 -0.00280 -0.07179 0.00155 15 1PY 0.50820 0.00351 -0.61038 0.02394 -0.00596 16 1PZ 0.00711 -0.07161 -0.02422 0.13537 0.00556 17 5 C 1S 0.00071 0.00234 0.00210 0.00129 0.20856 18 1PX 0.00861 0.00062 0.00576 -0.02457 -0.29247 19 1PY 0.00048 -0.00323 0.00605 0.00592 0.13890 20 1PZ -0.00363 0.03167 -0.00842 0.00454 0.26509 21 6 H 1S 0.03440 -0.01207 0.02237 -0.04837 -0.02371 22 7 C 1S -0.01456 -0.04835 0.00192 0.01611 -0.00782 23 1PX 0.00718 0.06459 -0.00788 -0.00733 -0.00198 24 1PY -0.00903 0.03182 -0.00733 0.00880 -0.01086 25 1PZ -0.00608 -0.06050 0.00175 0.00830 -0.00471 26 8 H 1S 0.00765 0.02721 -0.00135 -0.00722 0.02198 27 9 H 1S 0.03670 -0.00087 -0.04563 -0.00028 0.01528 28 10 H 1S -0.00847 0.00195 -0.00109 0.00970 0.53533 29 11 C 1S -0.01508 0.05211 0.00183 0.00781 -0.00096 30 1PX -0.00958 0.07719 0.00602 -0.00117 -0.00530 31 1PY -0.01016 -0.03182 -0.00852 0.01719 -0.00284 32 1PZ -0.00417 0.05008 0.00066 -0.00339 -0.00171 33 12 H 1S 0.00605 -0.02744 -0.00218 -0.00036 0.01742 34 13 H 1S 0.00283 0.00228 0.00021 -0.00325 0.01803 35 14 C 1S -0.00379 0.00277 0.00000 0.00248 0.19662 36 1PX 0.00230 -0.01417 0.00017 0.01149 0.37529 37 1PY -0.00107 0.00384 0.00424 0.00738 0.13334 38 1PZ -0.00950 -0.02836 -0.01289 0.01368 0.17694 39 15 H 1S 0.03630 0.00400 0.02332 -0.04986 -0.00610 40 16 H 1S -0.00524 0.00396 -0.00483 0.00913 -0.00394 41 17 O 1S -0.00432 -0.00408 -0.00251 0.00543 0.00126 42 1PX 0.01103 0.01097 0.00632 -0.01368 0.04659 43 1PY 0.00739 0.00340 0.00490 -0.01072 -0.00866 44 1PZ 0.00052 0.00631 0.00189 -0.00514 -0.05973 45 18 O 1S -0.00047 -0.00364 0.00075 0.00003 0.00163 46 1PX -0.00128 -0.00196 0.00141 0.00120 -0.00859 47 1PY 0.00073 -0.00741 0.00214 -0.00220 0.00244 48 1PZ 0.00285 0.00894 -0.00193 -0.00187 -0.00848 49 19 C 1S -0.00368 -0.01254 0.00122 -0.00237 0.00768 50 1PX -0.00323 -0.00342 -0.00056 0.00508 -0.01019 51 1PY 0.00288 0.00594 0.00283 -0.00461 0.00566 52 1PZ -0.00683 -0.01158 -0.00112 -0.00017 -0.01234 53 20 H 1S -0.01737 0.00205 0.02262 0.00224 0.04294 54 21 H 1S 0.58498 0.05601 0.46649 0.63280 -0.02037 55 22 H 1S 0.00154 0.00731 -0.00234 0.00126 -0.00540 56 23 H 1S 0.00501 0.01601 -0.00196 0.00174 0.00796 6 7 8 9 10 6 1PX 0.96463 7 1PY -0.00506 1.07682 8 1PZ -0.00033 0.00304 0.98120 9 3 C 1S 0.00491 0.02016 -0.00255 1.09988 10 1PX -0.05631 -0.00321 -0.00511 0.00399 0.96462 11 1PY 0.00322 0.00077 -0.00540 -0.05694 0.00505 12 1PZ -0.00509 0.00542 -0.05408 -0.00629 -0.00037 13 4 C 1S 0.00053 0.00871 -0.00133 0.22647 0.04045 14 1PX -0.02532 -0.00026 0.00091 -0.03491 0.15959 15 1PY -0.00308 0.01467 -0.02374 -0.18029 -0.03048 16 1PZ 0.00219 0.01419 0.01080 -0.39395 -0.06956 17 5 C 1S 0.34561 -0.15952 -0.25169 -0.00782 -0.01023 18 1PX -0.32482 0.19977 0.33339 -0.00199 -0.00710 19 1PY 0.21654 -0.00678 -0.15762 0.01085 0.02675 20 1PZ 0.38032 -0.15963 -0.19860 -0.00470 -0.00890 21 6 H 1S -0.03357 0.01523 0.02212 0.02197 0.03518 22 7 C 1S -0.01023 0.01854 0.00991 0.20854 0.34561 23 1PX -0.00708 0.01161 0.00289 -0.29248 -0.32488 24 1PY -0.02676 0.02819 0.02393 -0.13898 -0.21667 25 1PZ -0.00891 -0.00579 0.00677 0.26498 0.38020 26 8 H 1S 0.03519 -0.01527 -0.02539 -0.02371 -0.03358 27 9 H 1S -0.00190 -0.00707 0.00100 0.53533 0.00644 28 10 H 1S 0.00647 0.82298 0.03294 0.01528 -0.00190 29 11 C 1S -0.00334 0.00989 0.00004 0.19665 -0.35875 30 1PX 0.00516 -0.00928 0.00468 0.37528 -0.51520 31 1PY 0.02080 0.01902 0.00853 -0.13339 0.23231 32 1PZ 0.00265 -0.00526 0.00203 0.17698 -0.28697 33 12 H 1S -0.03113 -0.01113 -0.01396 -0.00610 0.01156 34 13 H 1S -0.02852 -0.01133 -0.01561 -0.00395 -0.00456 35 14 C 1S -0.35875 -0.15390 -0.17474 -0.00096 -0.00334 36 1PX -0.51526 -0.23098 -0.29194 -0.00531 0.00517 37 1PY -0.23225 -0.00726 -0.11289 0.00284 -0.02080 38 1PZ -0.28694 -0.10966 -0.05532 -0.00172 0.00265 39 15 H 1S 0.01157 0.00407 -0.00153 0.01744 -0.03115 40 16 H 1S -0.00457 0.00212 0.01014 0.01802 -0.02850 41 17 O 1S -0.00788 -0.01127 -0.01181 0.00164 0.00465 42 1PX 0.05727 -0.01712 -0.03574 -0.00860 -0.01690 43 1PY 0.01304 0.00379 0.01385 -0.00244 -0.00808 44 1PZ -0.06027 0.03691 0.06031 -0.00848 -0.00816 45 18 O 1S 0.00464 -0.00047 -0.00135 0.00124 -0.00790 46 1PX -0.01689 0.00867 0.01255 0.04659 0.05726 47 1PY 0.00807 -0.00356 -0.00574 0.00865 -0.01307 48 1PZ -0.00816 0.00948 0.01040 -0.05970 -0.06024 49 19 C 1S 0.01580 -0.00451 -0.01067 0.00769 0.01582 50 1PX -0.01684 0.00520 0.01082 -0.01020 -0.01685 51 1PY 0.02144 0.00423 -0.00184 -0.00568 -0.02147 52 1PZ -0.02113 0.00516 0.01171 -0.01234 -0.02114 53 20 H 1S 0.00750 -0.03476 0.07458 -0.02037 -0.00300 54 21 H 1S -0.00298 0.01148 -0.02921 0.04294 0.00748 55 22 H 1S -0.00682 0.00104 0.00659 -0.00541 -0.00682 56 23 H 1S 0.00997 -0.00588 -0.00791 0.00796 0.00996 11 12 13 14 15 11 1PY 1.07682 12 1PZ -0.00300 0.98121 13 4 C 1S 0.19759 0.42500 1.11711 14 1PX -0.02515 -0.06307 0.00347 1.00855 15 1PY -0.06662 -0.32221 -0.04995 -0.00249 1.00974 16 1PZ -0.28671 -0.56680 0.04972 0.00024 -0.03666 17 5 C 1S -0.01854 0.00990 -0.01460 -0.04835 -0.00194 18 1PX -0.01163 0.00289 0.00723 0.06458 0.00791 19 1PY 0.02819 -0.02391 0.00900 -0.03181 -0.00734 20 1PZ 0.00580 0.00677 -0.00613 -0.06053 -0.00177 21 6 H 1S 0.01526 -0.02538 0.00767 0.02722 0.00135 22 7 C 1S 0.15956 -0.25167 0.00071 0.00235 -0.00210 23 1PX -0.19985 0.33342 0.00862 0.00061 -0.00575 24 1PY -0.00687 0.15772 -0.00047 0.00322 0.00606 25 1PZ 0.15962 -0.19850 -0.00360 0.03169 0.00840 26 8 H 1S -0.01522 0.02215 0.03439 -0.01208 -0.02236 27 9 H 1S -0.82299 0.03270 -0.00847 0.00195 0.00109 28 10 H 1S 0.00707 0.00101 0.03670 -0.00094 0.04563 29 11 C 1S 0.15398 -0.17466 -0.00378 0.00278 0.00001 30 1PX 0.23109 -0.29180 0.00229 -0.01416 -0.00016 31 1PY -0.00734 0.11288 0.00107 -0.00384 0.00422 32 1PZ 0.10975 -0.05527 -0.00952 -0.02832 0.01290 33 12 H 1S -0.00407 -0.00156 0.03631 0.00399 -0.02331 34 13 H 1S -0.00212 0.01014 -0.00523 0.00399 0.00482 35 14 C 1S -0.00990 0.00003 -0.01504 0.05212 -0.00181 36 1PX 0.00926 0.00468 -0.00952 0.07716 -0.00599 37 1PY 0.01903 -0.00853 0.01020 0.03180 -0.00850 38 1PZ 0.00526 0.00203 -0.00412 0.05010 -0.00065 39 15 H 1S 0.01115 -0.01396 0.00603 -0.02745 0.00218 40 16 H 1S 0.01133 -0.01559 0.00284 0.00231 -0.00020 41 17 O 1S 0.00048 -0.00136 -0.00048 -0.00364 -0.00075 42 1PX -0.00868 0.01256 -0.00128 -0.00199 -0.00141 43 1PY -0.00357 0.00575 -0.00073 0.00740 0.00214 44 1PZ -0.00948 0.01040 0.00285 0.00898 0.00193 45 18 O 1S 0.01127 -0.01180 -0.00433 -0.00408 0.00251 46 1PX 0.01714 -0.03574 0.01106 0.01094 -0.00632 47 1PY 0.00379 -0.01385 -0.00739 -0.00340 0.00490 48 1PZ -0.03691 0.06029 0.00053 0.00635 -0.00189 49 19 C 1S 0.00452 -0.01067 -0.00369 -0.01252 -0.00122 50 1PX -0.00521 0.01083 -0.00323 -0.00344 0.00056 51 1PY 0.00422 0.00186 -0.00288 -0.00595 0.00283 52 1PZ -0.00517 0.01172 -0.00683 -0.01156 0.00112 53 20 H 1S -0.01147 -0.02921 0.58498 0.05561 -0.46668 54 21 H 1S 0.03473 0.07459 -0.01736 0.00229 -0.02262 55 22 H 1S -0.00104 0.00660 0.00154 0.00730 0.00234 56 23 H 1S 0.00588 -0.00791 0.00502 0.01602 0.00196 16 17 18 19 20 16 1PZ 1.02372 17 5 C 1S 0.01609 1.12692 18 1PX -0.00731 -0.08368 0.79781 19 1PY -0.00880 -0.01042 -0.05719 0.96712 20 1PZ 0.00828 -0.07568 -0.07170 -0.05638 1.00731 21 6 H 1S -0.00722 0.55292 -0.01507 0.33190 -0.73405 22 7 C 1S 0.00128 0.21197 -0.00329 -0.43926 0.01492 23 1PX -0.02457 -0.00335 0.11540 0.00922 0.01099 24 1PY -0.00592 0.43927 -0.00912 -0.71610 -0.01652 25 1PZ 0.00450 0.01501 0.01098 0.01634 0.09399 26 8 H 1S -0.04837 -0.02657 -0.01426 0.02119 -0.01349 27 9 H 1S 0.00970 0.03699 -0.00200 -0.05773 0.00128 28 10 H 1S -0.00025 -0.00705 0.02403 0.01202 -0.00212 29 11 C 1S 0.00249 -0.01708 0.01341 0.00392 -0.00955 30 1PX 0.01150 -0.01310 0.01202 0.00623 -0.00702 31 1PY -0.00738 -0.00685 0.00352 -0.00494 -0.00991 32 1PZ 0.01370 -0.00754 0.01002 0.00628 -0.00413 33 12 H 1S -0.04987 0.00355 -0.00670 -0.00034 0.00315 34 13 H 1S 0.00912 0.00282 -0.00462 -0.00342 -0.00170 35 14 C 1S 0.00783 -0.01698 -0.01300 -0.01105 -0.00221 36 1PX -0.00115 -0.02671 -0.02091 -0.02636 -0.03497 37 1PY -0.01719 -0.00798 -0.00015 -0.00065 0.00044 38 1PZ -0.00338 0.01140 -0.00219 0.00753 0.00011 39 15 H 1S -0.00036 -0.01210 0.00369 -0.00684 -0.01330 40 16 H 1S -0.00325 0.04259 -0.03065 0.02268 0.03586 41 17 O 1S 0.00003 0.07525 0.25636 0.07759 0.11951 42 1PX 0.00120 -0.35314 -0.59495 -0.21682 -0.34073 43 1PY 0.00220 -0.12716 -0.26850 0.08492 -0.11640 44 1PZ -0.00187 -0.10563 -0.27168 -0.04554 0.01679 45 18 O 1S 0.00544 0.01272 -0.02928 -0.03572 -0.01698 46 1PX -0.01369 -0.00414 -0.02963 -0.03617 -0.00804 47 1PY 0.01072 -0.06426 -0.02051 0.06507 -0.01044 48 1PZ -0.00515 0.00057 -0.04257 -0.04053 -0.02138 49 19 C 1S -0.00237 0.01530 0.04024 0.04978 0.01197 50 1PX 0.00509 0.00760 0.01521 -0.02024 0.01283 51 1PY 0.00461 0.04111 -0.05265 -0.03126 -0.04634 52 1PZ -0.00017 -0.00297 -0.00017 -0.03292 0.00263 53 20 H 1S 0.63270 0.00569 -0.00231 -0.00116 0.00265 54 21 H 1S 0.00221 0.02062 -0.02997 0.01140 0.02242 55 22 H 1S 0.00126 0.04070 0.06395 0.01295 0.03788 56 23 H 1S 0.00174 0.00755 0.02385 -0.00262 0.00569 21 22 23 24 25 21 6 H 1S 0.86264 22 7 C 1S -0.02658 1.12693 23 1PX -0.01427 -0.08367 0.79783 24 1PY -0.02118 0.01042 0.05718 0.96711 25 1PZ -0.01350 -0.07571 -0.07175 0.05638 1.00728 26 8 H 1S -0.00711 0.55294 -0.01484 -0.33173 -0.73412 27 9 H 1S -0.00684 -0.00704 0.02402 -0.01201 -0.00211 28 10 H 1S -0.00074 0.03699 -0.00201 0.05773 0.00130 29 11 C 1S 0.00248 -0.01698 -0.01299 0.01105 -0.00221 30 1PX 0.00205 -0.02671 -0.02090 0.02636 -0.03496 31 1PY 0.00125 0.00797 0.00015 -0.00064 -0.00043 32 1PZ 0.00325 0.01141 -0.00219 -0.00753 0.00010 33 12 H 1S -0.00138 -0.01211 0.00370 0.00685 -0.01332 34 13 H 1S 0.00508 0.04259 -0.03066 -0.02269 0.03585 35 14 C 1S -0.00430 -0.01707 0.01341 -0.00392 -0.00954 36 1PX 0.00126 -0.01310 0.01203 -0.00622 -0.00701 37 1PY -0.00214 0.00685 -0.00352 -0.00493 0.00989 38 1PZ -0.00387 -0.00753 0.01002 -0.00627 -0.00412 39 15 H 1S 0.01607 0.00355 -0.00670 0.00034 0.00314 40 16 H 1S 0.00102 0.00282 -0.00461 0.00342 -0.00170 41 17 O 1S -0.01081 0.01271 -0.02928 0.03571 -0.01697 42 1PX -0.01143 -0.00415 -0.02964 0.03616 -0.00805 43 1PY 0.04125 0.06428 0.02050 0.06508 0.01047 44 1PZ 0.04626 0.00058 -0.04260 0.04056 -0.02140 45 18 O 1S 0.01631 0.07526 0.25634 -0.07759 0.11957 46 1PX -0.03122 -0.35309 -0.59481 0.21677 -0.34082 47 1PY 0.02317 0.12717 0.26848 0.08492 0.11647 48 1PZ 0.00573 -0.10573 -0.27185 0.04560 0.01661 49 19 C 1S 0.03718 0.01530 0.04025 -0.04977 0.01198 50 1PX -0.03498 0.00760 0.01520 0.02023 0.01284 51 1PY 0.06839 -0.04110 0.05267 -0.03127 0.04632 52 1PZ -0.02867 -0.00297 -0.00018 0.03291 0.00262 53 20 H 1S 0.00643 0.02063 -0.02999 -0.01141 0.02241 54 21 H 1S -0.00859 0.00567 -0.00229 0.00116 0.00263 55 22 H 1S 0.00065 0.04070 0.06394 -0.01295 0.03790 56 23 H 1S -0.00772 0.00756 0.02387 0.00261 0.00570 26 27 28 29 30 26 8 H 1S 0.86265 27 9 H 1S -0.00074 0.85898 28 10 H 1S -0.00684 0.00534 0.85898 29 11 C 1S -0.00429 -0.01239 0.03362 1.09421 30 1PX 0.00128 -0.01338 0.00456 -0.03134 1.05194 31 1PY 0.00214 -0.00203 0.05858 -0.02653 0.02824 32 1PZ -0.00385 -0.00733 0.00144 -0.01713 -0.05545 33 12 H 1S 0.01607 -0.00032 -0.00524 0.51428 -0.05703 34 13 H 1S 0.00102 -0.00319 -0.00481 0.51043 -0.64692 35 14 C 1S 0.00248 0.03362 -0.01238 0.20317 0.02252 36 1PX 0.00204 0.00457 -0.01337 0.02259 0.09061 37 1PY -0.00125 -0.05858 0.00203 -0.43883 -0.00467 38 1PZ 0.00325 0.00141 -0.00732 0.01045 0.01576 39 15 H 1S -0.00138 -0.00525 -0.00033 -0.00844 -0.01087 40 16 H 1S 0.00508 -0.00480 -0.00318 -0.00414 -0.00079 41 17 O 1S 0.01630 0.00284 -0.00342 -0.00157 -0.00362 42 1PX -0.03120 0.00697 0.00918 -0.00903 -0.00761 43 1PY -0.02317 0.00693 0.00227 -0.00179 -0.00008 44 1PZ 0.00575 0.00634 0.00631 -0.00285 -0.00492 45 18 O 1S -0.01080 -0.00342 0.00284 0.01245 0.02234 46 1PX -0.01144 0.00917 0.00696 -0.03794 -0.06184 47 1PY -0.04125 -0.00226 -0.00693 0.01201 0.02220 48 1PZ 0.04630 0.00631 0.00633 -0.00211 0.00144 49 19 C 1S 0.03716 -0.00320 -0.00320 -0.00023 -0.00156 50 1PX -0.03497 0.00152 0.00152 0.00406 0.00702 51 1PY -0.06837 -0.00707 0.00707 0.00805 0.01687 52 1PZ -0.02865 0.00268 0.00268 0.00240 0.00565 53 20 H 1S -0.00859 -0.01155 -0.01154 0.01891 0.03318 54 21 H 1S 0.00644 -0.01154 -0.01155 0.00672 0.00491 55 22 H 1S 0.00065 -0.00124 -0.00124 0.00612 0.00946 56 23 H 1S -0.00773 0.00072 0.00072 0.00073 0.00038 31 32 33 34 35 31 1PY 1.00223 32 1PZ 0.00961 1.12276 33 12 H 1S -0.28011 -0.79106 0.86785 34 13 H 1S -0.27347 0.46536 0.02005 0.85862 35 14 C 1S 0.43882 0.01066 -0.00842 -0.00415 1.09421 36 1PX 0.00479 0.01576 -0.01086 -0.00080 -0.03135 37 1PY -0.74904 -0.00008 0.00969 0.00394 0.02654 38 1PZ -0.00032 0.07097 0.00273 -0.00735 -0.01713 39 15 H 1S -0.00970 0.00272 -0.02206 0.03903 0.51431 40 16 H 1S -0.00394 -0.00735 0.03905 -0.02283 0.51041 41 17 O 1S 0.00130 -0.00184 0.00127 0.00207 0.01245 42 1PX -0.00259 -0.00155 -0.00385 -0.00101 -0.03794 43 1PY -0.00118 -0.00007 -0.00122 -0.00107 -0.01201 44 1PZ 0.00268 -0.00038 -0.00100 0.00139 -0.00211 45 18 O 1S -0.00580 0.00406 0.00180 -0.00503 -0.00157 46 1PX 0.02066 -0.01704 -0.00825 0.01971 -0.00902 47 1PY -0.00773 0.00286 0.00240 -0.00679 0.00179 48 1PZ -0.00085 0.00269 0.00079 -0.00495 -0.00285 49 19 C 1S 0.00085 0.00075 0.00003 0.00120 -0.00023 50 1PX -0.00228 0.00088 0.00116 -0.00289 0.00406 51 1PY -0.00418 0.00241 0.00056 -0.00676 -0.00805 52 1PZ -0.00172 0.00003 0.00109 -0.00294 0.00240 53 20 H 1S -0.01074 0.01580 -0.00705 0.00595 0.00669 54 21 H 1S 0.00367 0.00138 0.00613 0.00119 0.01892 55 22 H 1S -0.00283 0.00261 0.00161 -0.00248 0.00612 56 23 H 1S -0.00054 0.00012 -0.00026 0.00102 0.00073 36 37 38 39 40 36 1PX 1.05194 37 1PY -0.02820 1.00222 38 1PZ -0.05545 -0.00966 1.12277 39 15 H 1S -0.05731 0.28050 -0.79088 0.86785 40 16 H 1S -0.64682 0.27314 0.46571 0.02004 0.85862 41 17 O 1S 0.02234 0.00579 0.00406 0.00179 -0.00503 42 1PX -0.06185 -0.02065 -0.01704 -0.00824 0.01971 43 1PY -0.02220 -0.00773 -0.00286 -0.00240 0.00679 44 1PZ 0.00146 0.00085 0.00268 0.00079 -0.00495 45 18 O 1S -0.00362 -0.00130 -0.00184 0.00127 0.00207 46 1PX -0.00761 0.00259 -0.00155 -0.00385 -0.00101 47 1PY 0.00008 -0.00118 0.00007 0.00122 0.00107 48 1PZ -0.00492 -0.00268 -0.00039 -0.00100 0.00139 49 19 C 1S -0.00156 -0.00085 0.00075 0.00003 0.00119 50 1PX 0.00701 0.00228 0.00088 0.00116 -0.00289 51 1PY -0.01686 -0.00418 -0.00240 -0.00056 0.00675 52 1PZ 0.00565 0.00172 0.00002 0.00109 -0.00294 53 20 H 1S 0.00489 -0.00367 0.00136 0.00614 0.00118 54 21 H 1S 0.03319 0.01074 0.01579 -0.00705 0.00596 55 22 H 1S 0.00945 0.00283 0.00261 0.00161 -0.00248 56 23 H 1S 0.00038 0.00054 0.00012 -0.00026 0.00102 41 42 43 44 45 41 17 O 1S 1.85960 42 1PX 0.11477 1.39063 43 1PY 0.23631 -0.01178 1.44228 44 1PZ -0.02703 -0.25866 0.14679 1.79127 45 18 O 1S 0.02500 0.03115 0.01137 0.04781 1.85957 46 1PX 0.03115 -0.04419 -0.01273 0.00687 0.11472 47 1PY -0.01138 0.01273 0.16968 0.02620 -0.23635 48 1PZ 0.04779 0.00685 -0.02623 0.03182 -0.02697 49 19 C 1S 0.06676 0.13996 -0.34205 0.14616 0.06677 50 1PX -0.11627 -0.01913 0.36791 -0.14313 -0.11629 51 1PY 0.24602 0.25614 -0.43615 0.34756 -0.24608 52 1PZ -0.11302 -0.12872 0.36010 -0.03328 -0.11301 53 20 H 1S -0.00029 0.00046 0.00049 -0.00072 0.00249 54 21 H 1S 0.00249 -0.00145 -0.00347 -0.00466 -0.00029 55 22 H 1S -0.00684 -0.01400 0.04630 0.04666 -0.00683 56 23 H 1S 0.01155 0.04190 0.02942 -0.09190 0.01154 46 47 48 49 50 46 1PX 1.39075 47 1PY 0.01175 1.44222 48 1PZ -0.25877 -0.14668 1.79124 49 19 C 1S 0.13998 0.34209 0.14613 1.12093 50 1PX -0.01913 -0.36795 -0.14309 0.09801 0.98443 51 1PY -0.25617 -0.43618 -0.34748 0.00001 0.00000 52 1PZ -0.12870 -0.36007 -0.03318 0.10111 -0.10767 53 20 H 1S -0.00146 0.00347 -0.00466 -0.00021 -0.00185 54 21 H 1S 0.00047 -0.00050 -0.00072 -0.00021 -0.00185 55 22 H 1S -0.01403 -0.04629 0.04669 0.55525 0.77189 56 23 H 1S 0.04193 -0.02943 -0.09191 0.56517 -0.19432 51 52 53 54 55 51 1PY 0.68532 52 1PZ 0.00002 0.98257 53 20 H 1S 0.00029 -0.00281 0.85461 54 21 H 1S -0.00030 -0.00281 -0.00668 0.85460 55 22 H 1S -0.00001 -0.22458 0.00020 0.00020 0.86580 56 23 H 1S 0.00005 0.77548 0.00728 0.00728 -0.05426 56 56 23 H 1S 0.88408 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11711 2 1PX 0.00000 1.00857 3 1PY 0.00000 0.00000 1.00972 4 1PZ 0.00000 0.00000 0.00000 1.02374 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09988 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96463 7 1PY 0.00000 1.07682 8 1PZ 0.00000 0.00000 0.98120 9 3 C 1S 0.00000 0.00000 0.00000 1.09988 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96462 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07682 12 1PZ 0.00000 0.98121 13 4 C 1S 0.00000 0.00000 1.11711 14 1PX 0.00000 0.00000 0.00000 1.00855 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00974 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02372 17 5 C 1S 0.00000 1.12692 18 1PX 0.00000 0.00000 0.79781 19 1PY 0.00000 0.00000 0.00000 0.96712 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00731 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.86264 22 7 C 1S 0.00000 1.12693 23 1PX 0.00000 0.00000 0.79783 24 1PY 0.00000 0.00000 0.00000 0.96711 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.00728 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86265 27 9 H 1S 0.00000 0.85898 28 10 H 1S 0.00000 0.00000 0.85898 29 11 C 1S 0.00000 0.00000 0.00000 1.09421 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05194 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.00223 32 1PZ 0.00000 1.12276 33 12 H 1S 0.00000 0.00000 0.86785 34 13 H 1S 0.00000 0.00000 0.00000 0.85862 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.09421 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.05194 37 1PY 0.00000 1.00222 38 1PZ 0.00000 0.00000 1.12277 39 15 H 1S 0.00000 0.00000 0.00000 0.86785 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.85960 42 1PX 0.00000 1.39063 43 1PY 0.00000 0.00000 1.44228 44 1PZ 0.00000 0.00000 0.00000 1.79127 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85957 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.39075 47 1PY 0.00000 1.44222 48 1PZ 0.00000 0.00000 1.79124 49 19 C 1S 0.00000 0.00000 0.00000 1.12093 50 1PX 0.00000 0.00000 0.00000 0.00000 0.98443 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68532 52 1PZ 0.00000 0.98257 53 20 H 1S 0.00000 0.00000 0.85461 54 21 H 1S 0.00000 0.00000 0.00000 0.85460 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86580 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.88408 Gross orbital populations: 1 1 1 C 1S 1.11711 2 1PX 1.00857 3 1PY 1.00972 4 1PZ 1.02374 5 2 C 1S 1.09988 6 1PX 0.96463 7 1PY 1.07682 8 1PZ 0.98120 9 3 C 1S 1.09988 10 1PX 0.96462 11 1PY 1.07682 12 1PZ 0.98121 13 4 C 1S 1.11711 14 1PX 1.00855 15 1PY 1.00974 16 1PZ 1.02372 17 5 C 1S 1.12692 18 1PX 0.79781 19 1PY 0.96712 20 1PZ 1.00731 21 6 H 1S 0.86264 22 7 C 1S 1.12693 23 1PX 0.79783 24 1PY 0.96711 25 1PZ 1.00728 26 8 H 1S 0.86265 27 9 H 1S 0.85898 28 10 H 1S 0.85898 29 11 C 1S 1.09421 30 1PX 1.05194 31 1PY 1.00223 32 1PZ 1.12276 33 12 H 1S 0.86785 34 13 H 1S 0.85862 35 14 C 1S 1.09421 36 1PX 1.05194 37 1PY 1.00222 38 1PZ 1.12277 39 15 H 1S 0.86785 40 16 H 1S 0.85862 41 17 O 1S 1.85960 42 1PX 1.39063 43 1PY 1.44228 44 1PZ 1.79127 45 18 O 1S 1.85957 46 1PX 1.39075 47 1PY 1.44222 48 1PZ 1.79124 49 19 C 1S 1.12093 50 1PX 0.98443 51 1PY 0.68532 52 1PZ 0.98257 53 20 H 1S 0.85461 54 21 H 1S 0.85460 55 22 H 1S 0.86580 56 23 H 1S 0.88408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122528 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159110 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899165 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862644 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 3.899153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858980 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271136 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867855 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 C 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 H 0.858623 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271137 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867855 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858617 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483781 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483784 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773251 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854606 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854604 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865801 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884078 Mulliken charges: 1 1 C -0.159148 2 C -0.122528 3 C -0.122515 4 C -0.159110 5 C 0.100835 6 H 0.137356 7 C 0.100847 8 H 0.137348 9 H 0.141020 10 H 0.141021 11 C -0.271136 12 H 0.132145 13 H 0.141377 14 C -0.271137 15 H 0.132145 16 H 0.141383 17 O -0.483781 18 O -0.483784 19 C 0.226749 20 H 0.145394 21 H 0.145396 22 H 0.134199 23 H 0.115922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013751 2 C 0.018493 3 C 0.018505 4 C -0.013716 5 C 0.238191 7 C 0.238195 11 C 0.002386 14 C 0.002391 17 O -0.483781 18 O -0.483784 19 C 0.476870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2772 Y= -0.0001 Z= -0.0388 Tot= 2.2775 N-N= 3.880072803228D+02 E-N=-6.996137095062D+02 KE=-3.767556477943D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160989 -1.095783 2 O -1.105687 -1.061066 3 O -1.044085 -0.880839 4 O -0.965222 -0.968734 5 O -0.960571 -0.977930 6 O -0.952169 -0.970652 7 O -0.857392 -0.813769 8 O -0.802448 -0.762406 9 O -0.776084 -0.784088 10 O -0.764504 -0.803378 11 O -0.664104 -0.665821 12 O -0.639246 -0.620203 13 O -0.637747 -0.600764 14 O -0.617105 -0.571907 15 O -0.586922 -0.570457 16 O -0.558302 -0.553486 17 O -0.538693 -0.535952 18 O -0.519206 -0.512640 19 O -0.515020 -0.473549 20 O -0.509305 -0.489418 21 O -0.488192 -0.484642 22 O -0.485472 -0.504054 23 O -0.472077 -0.407812 24 O -0.469561 -0.454714 25 O -0.442204 -0.413097 26 O -0.418459 -0.423958 27 O -0.415924 -0.435075 28 O -0.380716 -0.365234 29 O -0.378939 -0.316832 30 O -0.350356 -0.319523 31 V 0.037002 -0.293508 32 V 0.061581 -0.199068 33 V 0.081784 -0.167030 34 V 0.113652 -0.178251 35 V 0.122853 -0.229346 36 V 0.125998 -0.214182 37 V 0.132971 -0.196109 38 V 0.135837 -0.212107 39 V 0.141722 -0.219122 40 V 0.148330 -0.205011 41 V 0.154990 -0.244271 42 V 0.164982 -0.120083 43 V 0.171545 -0.229240 44 V 0.190368 -0.272763 45 V 0.191207 -0.275391 46 V 0.195696 -0.269783 47 V 0.200287 -0.243825 48 V 0.203332 -0.252128 49 V 0.208807 -0.260443 50 V 0.209811 -0.273666 51 V 0.212798 -0.248341 52 V 0.224451 -0.266561 53 V 0.224945 -0.245840 54 V 0.227039 -0.257689 55 V 0.227432 -0.255494 56 V 0.230127 -0.230171 Total kinetic energy from orbitals=-3.767556477943D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C9H12O2|JJR115|21-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||ENDO product pm6 optimisation ex 2 jjr115||0,1|C,-1.45354736 25,0.2687168896,-0.0207900718|C,0.0550568211,0.1358309614,-0.027496231 6|C,-0.8194465238,2.5891730024,0.0112645554|C,-1.9038776597,1.53208360 64,-0.0013533631|C,0.6246923032,0.9134806353,-1.2455905748|H,1.7249071 841,0.8242998259,-1.3171936566|C,0.10130284,2.3816098517,-1.2224654649 |H,0.8963500003,3.1484743851,-1.2808208279|H,-1.235068783,3.6153658551 ,0.0148796133|H,0.3821256865,-0.9215277815,-0.0568972816|C,0.069034783 7,2.3243255075,1.2590291982|H,0.9080893478,3.039128706,1.2910162784|H, -0.5240469919,2.5047941676,2.173090296|C,0.5881826005,0.8676308927,1.2 361085626|H,1.6904245624,0.8437345796,1.2567897623|H,0.2515939523,0.32 72815115,2.1386403697|O,0.1506462545,0.3686410527,-2.4960335046|O,-0.6 233189013,2.5384330728,-2.4616390374|C,-0.8694784981,1.2364132637,-3.0 253214738|H,-2.9364588178,1.8421137201,0.0067117966|H,-2.0572346352,-0 .6244937685,-0.0328006009|H,-0.7037649724,1.3127105028,-4.1082161719|H ,-1.8604834307,0.8780007303,-2.7134241017||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.1140572|RMSD=3.828e-009|RMSF=3.720e-005|Dipole=0.0922328 ,0.018803,0.8910806|PG=C01 [X(C9H12O2)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 20:22:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.chk" ----------------------------------------- ENDO product pm6 optimisation ex 2 jjr115 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4535473625,0.2687168896,-0.0207900718 C,0,0.0550568211,0.1358309614,-0.0274962316 C,0,-0.8194465238,2.5891730024,0.0112645554 C,0,-1.9038776597,1.5320836064,-0.0013533631 C,0,0.6246923032,0.9134806353,-1.2455905748 H,0,1.7249071841,0.8242998259,-1.3171936566 C,0,0.10130284,2.3816098517,-1.2224654649 H,0,0.8963500003,3.1484743851,-1.2808208279 H,0,-1.235068783,3.6153658551,0.0148796133 H,0,0.3821256865,-0.9215277815,-0.0568972816 C,0,0.0690347837,2.3243255075,1.2590291982 H,0,0.9080893478,3.039128706,1.2910162784 H,0,-0.5240469919,2.5047941676,2.173090296 C,0,0.5881826005,0.8676308927,1.2361085626 H,0,1.6904245624,0.8437345796,1.2567897623 H,0,0.2515939523,0.3272815115,2.1386403697 O,0,0.1506462545,0.3686410527,-2.4960335046 O,0,-0.6233189013,2.5384330728,-2.4616390374 C,0,-0.8694784981,1.2364132637,-3.0253214738 H,0,-2.9364588178,1.8421137201,0.0067117966 H,0,-2.0572346352,-0.6244937685,-0.0328006009 H,0,-0.7037649724,1.3127105028,-4.1082161719 H,0,-1.8604834307,0.8780007303,-2.7134241017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5534 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1072 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5534 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1072 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5588 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.444 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.1062 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.444 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4401 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.44 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6537 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 119.0138 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 126.3324 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.9556 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.2209 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 107.261 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 110.4225 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 106.0206 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 111.7066 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.9383 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.2206 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 107.2793 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 110.4233 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 106.0193 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.7064 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6537 calculate D2E/DX2 analytically ! ! A17 A(1,4,20) 126.3331 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 119.0131 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 112.0331 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.6782 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 111.7014 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 114.2587 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 103.8895 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 104.9503 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 109.6731 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 112.0426 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 111.6911 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 114.257 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 104.9538 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 103.893 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.3491 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.2414 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.9029 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.1808 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.8275 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.2683 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.8965 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 110.3565 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.2335 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8341 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.2669 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.1826 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 108.8723 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 108.8748 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.2531 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 107.3017 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 109.7514 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 107.301 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 109.7506 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 116.0136 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -56.651 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.257 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.6977 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,5) 123.2754 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,10) 0.6695 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,14) -122.3759 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0423 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,20) -179.9767 calculate D2E/DX2 analytically ! ! D9 D(21,1,4,3) -179.9625 calculate D2E/DX2 analytically ! ! D10 D(21,1,4,20) 0.1032 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -178.2634 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 53.7522 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -62.1738 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -54.5824 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 177.4332 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 61.5072 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 66.5837 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -61.4008 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -177.3267 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.765 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -177.2938 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.3283 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 61.538 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -60.9908 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -177.3687 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.1272 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.3439 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.0339 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 56.7181 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,20) -123.3423 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.3126 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,20) -0.7478 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.6299 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,20) 122.3096 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -53.7738 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 178.2408 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 62.1472 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -177.4432 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 54.5714 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -61.5223 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 61.3914 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -66.594 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 177.3124 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 177.2604 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.3636 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7404 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 60.9692 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 177.3452 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -61.5507 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.3655 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.0105 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.1146 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0061 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 126.7515 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -120.1106 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -126.7321 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0133 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 113.1513 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 120.1356 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -113.119 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) 0.0189 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 103.853 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -135.1943 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -14.9233 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -103.8738 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 14.8931 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 135.1652 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0083 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 122.2542 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.4621 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -122.2282 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0177 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 117.3014 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.4936 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -117.2605 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0232 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 24.4776 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 139.0136 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -94.1214 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -24.4645 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,22) -139.001 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,23) 94.135 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453547 0.268717 -0.020790 2 6 0 0.055057 0.135831 -0.027496 3 6 0 -0.819447 2.589173 0.011265 4 6 0 -1.903878 1.532084 -0.001353 5 6 0 0.624692 0.913481 -1.245591 6 1 0 1.724907 0.824300 -1.317194 7 6 0 0.101303 2.381610 -1.222465 8 1 0 0.896350 3.148474 -1.280821 9 1 0 -1.235069 3.615366 0.014880 10 1 0 0.382126 -0.921528 -0.056897 11 6 0 0.069035 2.324326 1.259029 12 1 0 0.908089 3.039129 1.291016 13 1 0 -0.524047 2.504794 2.173090 14 6 0 0.588183 0.867631 1.236109 15 1 0 1.690425 0.843735 1.256790 16 1 0 0.251594 0.327282 2.138640 17 8 0 0.150646 0.368641 -2.496034 18 8 0 -0.623319 2.538433 -2.461639 19 6 0 -0.869478 1.236413 -3.025321 20 1 0 -2.936459 1.842114 0.006712 21 1 0 -2.057235 -0.624494 -0.032801 22 1 0 -0.703765 1.312711 -4.108216 23 1 0 -1.860483 0.878001 -2.713424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514460 0.000000 3 C 2.405749 2.604831 0.000000 4 C 1.341369 2.405749 1.514460 0.000000 5 C 2.496986 1.553376 2.544242 2.885214 0.000000 6 H 3.477342 2.219394 3.369468 3.924344 1.106143 7 C 2.885463 2.544330 1.553368 2.496710 1.558806 8 H 3.924627 3.369661 2.219518 3.477216 2.251718 9 H 3.353963 3.711251 1.107171 2.188066 3.513927 10 H 2.188077 1.107179 3.711259 3.353969 2.199792 11 C 2.860371 2.538671 1.554497 2.471557 2.927859 12 H 3.869541 3.300800 2.196498 3.442174 3.321606 13 H 3.267587 3.284803 2.183546 2.752872 3.941987 14 C 2.471266 1.554494 2.538773 2.860625 2.482391 15 H 3.442007 2.196576 3.301112 3.869852 2.720764 16 H 2.752104 2.183444 3.284663 3.267595 3.454830 17 O 2.951314 2.481333 3.486888 3.434836 1.444014 18 O 3.434914 3.486795 2.481188 2.950521 2.382599 19 C 3.210106 3.324606 3.324653 3.209639 2.346119 20 H 2.162258 3.444087 2.244963 1.078150 3.887469 21 H 1.078150 2.244971 3.444084 2.162252 3.320987 22 H 4.284758 4.314294 4.314262 4.284241 3.181007 23 H 2.790538 3.381467 3.381685 2.790168 2.886502 6 7 8 9 10 6 H 0.000000 7 C 2.251728 0.000000 8 H 2.467715 1.106158 0.000000 9 H 4.280879 2.199788 2.537671 0.000000 10 H 2.537582 3.513990 4.281043 4.817040 0.000000 11 C 3.410119 2.482366 2.795445 2.217066 3.516426 12 H 3.517871 2.720446 2.574187 2.560020 4.216670 13 H 4.479279 3.454857 3.789638 2.529189 4.187323 14 C 2.795241 2.928100 3.410593 3.516489 2.217073 15 H 2.574288 3.322209 3.518785 4.216965 2.559994 16 H 3.789521 3.942066 4.479682 4.187126 2.529219 17 O 2.018808 2.382531 3.124146 4.331987 2.769026 18 O 3.124448 1.444030 2.018880 2.768965 4.331862 19 C 3.133429 2.346099 3.133275 3.877615 3.877469 20 H 4.951465 3.321134 4.249087 2.457482 4.319116 21 H 4.248913 3.887319 4.951414 4.319102 2.457496 22 H 3.731863 3.180918 3.731563 4.752307 4.752280 23 H 3.848034 2.886590 3.848056 3.915093 3.914682 11 12 13 14 15 11 C 0.000000 12 H 1.102715 0.000000 13 H 1.104456 1.764818 0.000000 14 C 1.546609 2.195622 2.189816 0.000000 15 H 2.195691 2.330874 2.915924 1.102695 0.000000 16 H 2.189801 2.916088 2.311789 1.104461 1.764828 17 O 4.234602 4.695420 5.178714 3.790688 4.084154 18 O 3.790589 4.083911 4.635914 4.234696 4.695969 19 C 4.518852 5.004029 5.362052 4.518912 5.004376 20 H 3.291477 4.226445 3.309391 3.857996 4.895662 21 H 3.858158 4.895689 4.124204 3.291626 4.226546 22 H 5.516150 5.893242 6.395950 5.516252 5.893672 23 H 4.647072 5.326445 5.320765 4.647029 5.326605 16 17 18 19 20 16 H 0.000000 17 O 4.635958 0.000000 18 O 5.178536 2.303954 0.000000 19 C 5.361886 1.440079 1.439996 0.000000 20 H 4.123532 4.238523 3.453727 3.719208 0.000000 21 H 3.309339 3.453776 4.237862 3.718726 2.618921 22 H 6.395858 2.054366 2.054284 1.098154 4.711456 23 H 5.320403 2.085989 2.085907 1.099013 3.079996 21 22 23 21 H 0.000000 22 H 4.711014 0.000000 23 H 3.079276 1.863442 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601566 0.670435 1.469983 2 6 0 -0.724059 1.302371 0.099129 3 6 0 -0.723981 -1.302460 0.098733 4 6 0 -0.601004 -0.670933 1.469733 5 6 0 0.427896 0.779484 -0.802296 6 1 0 0.404896 1.234065 -1.810453 7 6 0 0.428018 -0.779321 -0.802474 8 1 0 0.405324 -1.233650 -1.810768 9 1 0 -0.707066 -2.408567 0.144208 10 1 0 -0.707113 2.408473 0.144930 11 6 0 -2.040107 -0.773241 -0.537034 12 1 0 -2.155825 -1.165107 -1.561255 13 1 0 -2.901769 -1.156040 0.038141 14 6 0 -2.040239 0.773368 -0.536700 15 1 0 -2.156333 1.165767 -1.560654 16 1 0 -2.901745 1.155748 0.038996 17 8 0 1.722979 1.152056 -0.283523 18 8 0 1.722982 -1.151897 -0.283361 19 6 0 2.325700 0.000071 0.335740 20 1 0 -0.523960 -1.309844 2.334756 21 1 0 -0.523498 1.309077 2.335113 22 1 0 3.388793 0.000033 0.060463 23 1 0 2.106663 0.000125 1.412705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267878 1.1687874 1.0614468 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.136794579966 1.266939268536 2.777866064535 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 -1.368273651041 2.461125047946 0.187326118159 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 -1.368126238367 -2.461292515655 0.186579089670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.135733640117 -1.267880398078 2.777392288016 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 C5 Shell 5 SP 6 bf 17 - 20 0.808605630330 1.473012080414 -1.516119874122 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 H6 Shell 6 S 6 bf 21 - 21 0.765142677585 2.332044217190 -3.421260784032 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 22 - 25 0.808837195337 -1.472703447580 -1.516456018176 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 26 - 26 0.765951705996 -2.331261217780 -3.421855270719 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 H9 Shell 9 S 6 bf 27 - 27 -1.336161423501 -4.551531743040 0.272514409607 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 H10 Shell 10 S 6 bf 28 - 28 -1.336250281604 4.551354404469 0.273877979979 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 C11 Shell 11 SP 6 bf 29 - 32 -3.855243858816 -1.461213880987 -1.014846503620 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 H12 Shell 12 S 6 bf 33 - 33 -4.073919027499 -2.201733246152 -2.950344722607 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 H13 Shell 13 S 6 bf 34 - 34 -5.483549351570 -2.184599800675 0.072075630071 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 C14 Shell 14 SP 6 bf 35 - 38 -3.855492331052 1.461453248889 -1.014216178956 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 H15 Shell 15 S 6 bf 39 - 39 -4.074878344468 2.202980665126 -2.949208039965 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 H16 Shell 16 S 6 bf 40 - 40 -5.483502625099 2.184047439051 0.073691446005 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 O17 Shell 17 SP 6 bf 41 - 44 3.255958991442 2.177071078253 -0.535780136732 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 O18 Shell 18 SP 6 bf 45 - 48 3.255963461386 -2.176770345170 -0.535475148879 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 C19 Shell 19 SP 6 bf 49 - 52 4.394936513252 0.000134724362 0.634457331954 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 53 - 53 -0.990141561403 -2.475246373637 4.412049180836 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 54 - 54 -0.989268225168 2.473797567073 4.412724732902 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 H22 Shell 22 S 6 bf 55 - 55 6.403889960471 0.000061747976 0.114258033024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 3.981016636274 0.000235708658 2.669625785025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0072803228 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product pm6 optimisation ex 2 jjr115.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) = -0.114057175368 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9970 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=1.90D-01 Max=2.31D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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 -- -1.16099 -1.10569 -1.04408 -0.96522 -0.96057 Alpha occ. eigenvalues -- -0.95217 -0.85739 -0.80245 -0.77608 -0.76450 Alpha occ. eigenvalues -- -0.66410 -0.63925 -0.63775 -0.61710 -0.58692 Alpha occ. eigenvalues -- -0.55830 -0.53869 -0.51921 -0.51502 -0.50931 Alpha occ. eigenvalues -- -0.48819 -0.48547 -0.47208 -0.46956 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38072 -0.37894 -0.35036 Alpha virt. eigenvalues -- 0.03700 0.06158 0.08178 0.11365 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14833 Alpha virt. eigenvalues -- 0.15499 0.16498 0.17154 0.19037 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16099 -1.10569 -1.04408 -0.96522 -0.96057 1 1 C 1S 0.18593 -0.23422 0.03713 0.40444 -0.16583 2 1PX 0.00689 0.02727 0.00484 -0.00422 0.01032 3 1PY -0.04454 0.05462 0.02883 -0.12986 -0.12716 4 1PZ -0.07801 0.07974 -0.02208 0.03185 0.07906 5 2 C 1S 0.23145 -0.27157 0.11087 0.00703 -0.43031 6 1PX 0.03472 0.05165 0.04111 -0.03764 0.01636 7 1PY -0.07901 0.07889 0.00672 -0.02609 -0.02839 8 1PZ -0.01069 -0.00223 -0.01362 0.17129 0.01733 9 3 C 1S 0.23147 -0.27156 -0.11089 0.00557 0.43041 10 1PX 0.03474 0.05164 -0.04110 -0.03760 -0.01608 11 1PY 0.07901 -0.07888 0.00671 0.02613 -0.02826 12 1PZ -0.01066 -0.00224 0.01359 0.17136 -0.01658 13 4 C 1S 0.18594 -0.23419 -0.03720 0.40386 0.16780 14 1PX 0.00683 0.02736 -0.00483 -0.00436 -0.01028 15 1PY 0.04457 -0.05465 0.02881 0.13028 -0.12651 16 1PZ -0.07800 0.07970 0.02211 0.03218 -0.07895 17 5 C 1S 0.33653 -0.04041 0.18851 -0.31493 -0.17636 18 1PX 0.05552 0.18217 0.11513 -0.00651 0.11454 19 1PY -0.06920 -0.00212 0.10425 0.03617 -0.10010 20 1PZ 0.08034 -0.00019 0.06239 0.07137 -0.02944 21 6 H 1S 0.10628 -0.02231 0.07516 -0.16482 -0.08910 22 7 C 1S 0.33655 -0.04039 -0.18838 -0.31556 0.17582 23 1PX 0.05551 0.18217 -0.11506 -0.00615 -0.11451 24 1PY 0.06918 0.00214 0.10426 -0.03583 -0.10017 25 1PZ 0.08039 -0.00017 -0.06242 0.07123 0.02970 26 8 H 1S 0.10628 -0.02228 -0.07509 -0.16512 0.08872 27 9 H 1S 0.07130 -0.08594 -0.05447 -0.00685 0.20689 28 10 H 1S 0.07130 -0.08595 0.05446 -0.00615 -0.20689 29 11 C 1S 0.15622 -0.28666 -0.03042 -0.07484 0.22680 30 1PX 0.05709 -0.06271 -0.01676 -0.01085 0.07497 31 1PY 0.02723 -0.04727 0.01892 -0.00824 -0.13166 32 1PZ 0.02193 -0.03373 -0.00453 0.05654 0.03240 33 12 H 1S 0.05794 -0.10708 -0.01542 -0.06162 0.10890 34 13 H 1S 0.05379 -0.10965 -0.01238 -0.01236 0.10505 35 14 C 1S 0.15622 -0.28667 0.03040 -0.07406 -0.22807 36 1PX 0.05709 -0.06272 0.01676 -0.01059 -0.07486 37 1PY -0.02724 0.04727 0.01892 0.00867 -0.13140 38 1PZ 0.02192 -0.03372 0.00453 0.05665 -0.03220 39 15 H 1S 0.05793 -0.10707 0.01542 -0.06124 -0.10957 40 16 H 1S 0.05380 -0.10967 0.01237 -0.01199 -0.10557 41 17 O 1S 0.35896 0.34572 0.60373 0.01659 0.18685 42 1PX -0.08946 0.01324 -0.08247 0.16386 0.08229 43 1PY -0.16001 -0.13578 -0.07753 -0.05807 -0.04047 44 1PZ 0.00521 0.02189 0.00324 0.12175 0.03373 45 18 O 1S 0.35904 0.34581 -0.60362 0.01707 -0.18694 46 1PX -0.08945 0.01327 0.08238 0.16414 -0.08214 47 1PY 0.16004 0.13581 -0.07753 0.05821 -0.04044 48 1PZ 0.00518 0.02188 -0.00324 0.12188 -0.03354 49 19 C 1S 0.25684 0.27645 -0.00002 0.30616 0.00016 50 1PX -0.12945 -0.08066 -0.00001 0.03015 0.00001 51 1PY -0.00003 -0.00004 0.25064 -0.00018 0.12137 52 1PZ -0.08813 -0.09083 -0.00001 0.02289 0.00005 53 20 H 1S 0.04946 -0.06547 -0.01750 0.16286 0.08355 54 21 H 1S 0.04946 -0.06547 0.01748 0.16314 -0.08276 55 22 H 1S 0.07029 0.09619 -0.00001 0.14504 0.00007 56 23 H 1S 0.09369 0.08470 -0.00001 0.14988 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -0.95217 -0.85739 -0.80245 -0.77608 -0.76450 1 1 C 1S -0.24518 -0.11395 -0.09899 -0.15132 -0.31418 2 1PX -0.03842 0.02953 0.02627 -0.01253 -0.01468 3 1PY 0.07637 0.04390 -0.07198 0.18188 -0.22673 4 1PZ -0.01195 -0.05701 0.00631 -0.19070 0.00005 5 2 C 1S -0.02934 0.08363 -0.05503 0.34750 -0.09700 6 1PX -0.15367 0.07578 0.18662 0.00990 -0.11881 7 1PY 0.01457 -0.02054 -0.00704 0.12653 -0.00994 8 1PZ -0.07401 -0.07180 -0.09441 0.01797 -0.23807 9 3 C 1S -0.02827 0.08362 0.05490 0.34760 0.09673 10 1PX -0.15372 0.07572 -0.18663 0.00993 0.11883 11 1PY -0.01463 0.02057 -0.00703 -0.12654 -0.00991 12 1PZ -0.07408 -0.07179 0.09437 0.01815 0.23807 13 4 C 1S -0.24480 -0.11393 0.09909 -0.15104 0.31428 14 1PX -0.03833 0.02957 -0.02629 -0.01243 0.01458 15 1PY -0.07669 -0.04388 -0.07185 -0.18202 -0.22662 16 1PZ -0.01215 -0.05705 -0.00619 -0.19077 0.00000 17 5 C 1S -0.20330 0.18235 0.32936 -0.15488 0.06319 18 1PX -0.01940 -0.16869 0.04332 -0.08811 0.00292 19 1PY 0.02335 -0.12962 0.17185 0.18282 0.03086 20 1PZ -0.01522 -0.03488 -0.03873 0.16131 -0.07119 21 6 H 1S -0.07506 0.07425 0.20391 -0.11074 0.07561 22 7 C 1S -0.20287 0.18227 -0.32934 -0.15507 -0.06307 23 1PX -0.01969 -0.16871 -0.04332 -0.08813 -0.00287 24 1PY -0.02359 0.12965 0.17185 -0.18277 0.03099 25 1PZ -0.01517 -0.03490 0.03868 0.16135 0.07108 26 8 H 1S -0.07484 0.07421 -0.20386 -0.11091 -0.07553 27 9 H 1S -0.00783 0.02298 0.03001 0.22988 0.05663 28 10 H 1S -0.00836 0.02299 -0.03009 0.22983 -0.05682 29 11 C 1S 0.40951 -0.14008 0.21839 -0.11672 -0.30435 30 1PX -0.06020 0.08875 -0.02118 0.13979 0.04018 31 1PY 0.08149 -0.03764 -0.11854 -0.11912 0.16063 32 1PZ -0.02954 -0.00900 0.02726 0.08491 0.06064 33 12 H 1S 0.18893 -0.05695 0.10737 -0.08620 -0.20874 34 13 H 1S 0.18777 -0.09836 0.13924 -0.06783 -0.16867 35 14 C 1S 0.40892 -0.14015 -0.21832 -0.11657 0.30446 36 1PX -0.06037 0.08874 0.02114 0.13977 -0.04034 37 1PY -0.08183 0.03762 -0.11858 0.11917 0.16054 38 1PZ -0.02964 -0.00899 -0.02737 0.08489 -0.06063 39 15 H 1S 0.18864 -0.05700 -0.10733 -0.08609 0.20883 40 16 H 1S 0.18748 -0.09839 -0.13921 -0.06774 0.16872 41 17 O 1S 0.05914 -0.34452 -0.11160 0.14498 0.01152 42 1PX 0.15432 0.10661 -0.28207 0.02331 -0.02068 43 1PY -0.06584 -0.14224 0.06173 0.10021 0.00762 44 1PZ 0.08265 0.10661 -0.17238 0.07463 -0.04788 45 18 O 1S 0.05862 -0.34453 0.11162 0.14499 -0.01167 46 1PX 0.15413 0.10668 0.28202 0.02340 0.02065 47 1PY 0.06575 0.14226 0.06169 -0.10018 0.00770 48 1PZ 0.08259 0.10665 0.17240 0.07473 0.04785 49 19 C 1S 0.28397 0.44734 -0.00005 -0.03735 0.00004 50 1PX 0.03492 0.10190 -0.00001 -0.00631 0.00001 51 1PY 0.00015 0.00000 -0.24424 -0.00005 -0.02802 52 1PZ -0.01612 0.10602 0.00002 0.01422 0.00001 53 20 H 1S -0.09739 -0.06201 0.06666 -0.09499 0.22662 54 21 H 1S -0.09761 -0.06199 -0.06658 -0.09518 -0.22657 55 22 H 1S 0.14282 0.24074 -0.00003 -0.02216 0.00002 56 23 H 1S 0.10602 0.24333 -0.00002 -0.01302 0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.66410 -0.63925 -0.63775 -0.61710 -0.58692 1 1 C 1S -0.07330 -0.19973 0.00335 0.00727 -0.01681 2 1PX 0.00751 0.00695 0.10459 0.07523 -0.06493 3 1PY -0.09195 -0.13707 0.10352 -0.18953 -0.05568 4 1PZ -0.23363 -0.12291 0.13571 0.01705 -0.17540 5 2 C 1S -0.04078 0.21659 -0.02464 -0.05360 -0.03363 6 1PX 0.03142 0.08949 0.12630 0.11468 -0.03306 7 1PY -0.24821 0.06688 0.15916 -0.15802 -0.06886 8 1PZ 0.05415 -0.14652 0.00135 -0.17589 0.12163 9 3 C 1S -0.04083 -0.21663 -0.02425 -0.05351 -0.03370 10 1PX 0.03139 -0.08917 0.12645 0.11475 -0.03305 11 1PY 0.24823 0.06653 -0.15926 0.15808 0.06881 12 1PZ 0.05426 0.14642 0.00106 -0.17587 0.12164 13 4 C 1S -0.07324 0.19975 0.00302 0.00722 -0.01680 14 1PX 0.00756 -0.00679 0.10463 0.07518 -0.06488 15 1PY 0.09201 -0.13724 -0.10326 0.18962 0.05567 16 1PZ -0.23361 0.12325 0.13537 0.01698 -0.17527 17 5 C 1S -0.04142 0.02183 0.01519 0.00264 0.04133 18 1PX 0.00659 -0.22784 0.08886 -0.19222 0.12293 19 1PY -0.18494 0.01288 0.09102 0.14625 0.12219 20 1PZ 0.26336 0.04918 0.16919 0.03897 -0.08697 21 6 H 1S -0.22883 -0.01118 -0.06579 0.02595 0.10655 22 7 C 1S -0.04150 -0.02180 0.01521 0.00266 0.04134 23 1PX 0.00659 0.22792 0.08844 -0.19226 0.12298 24 1PY 0.18492 0.01262 -0.09106 -0.14629 -0.12217 25 1PZ 0.26343 -0.04880 0.16930 0.03903 -0.08700 26 8 H 1S -0.22889 0.01110 -0.06584 0.02587 0.10659 27 9 H 1S -0.17885 -0.14065 0.09416 -0.13333 -0.05931 28 10 H 1S -0.17881 0.14083 0.09392 -0.13336 -0.05930 29 11 C 1S 0.01387 0.15167 0.03407 0.00494 0.00340 30 1PX 0.02136 -0.15539 -0.17131 0.14302 -0.13509 31 1PY 0.13470 -0.07061 -0.04495 0.10931 0.06552 32 1PZ 0.07906 -0.01564 -0.11317 -0.21394 0.29096 33 12 H 1S -0.07999 0.10910 0.10708 0.09863 -0.18850 34 13 H 1S -0.01124 0.16088 0.07671 -0.17248 0.16064 35 14 C 1S 0.01380 -0.15160 0.03435 0.00502 0.00332 36 1PX 0.02141 0.15516 -0.17159 0.14293 -0.13498 37 1PY -0.13477 -0.07057 0.04510 -0.10915 -0.06571 38 1PZ 0.07902 0.01522 -0.11320 -0.21401 0.29101 39 15 H 1S -0.08005 -0.10885 0.10732 0.09866 -0.18857 40 16 H 1S -0.01127 -0.16083 0.07694 -0.17241 0.16061 41 17 O 1S -0.06737 -0.03222 -0.10831 0.18581 0.02277 42 1PX -0.11168 0.21887 -0.30391 0.04240 -0.13922 43 1PY -0.13071 -0.06770 0.00928 0.30334 0.21992 44 1PZ 0.12743 0.21996 0.15180 0.12290 -0.09121 45 18 O 1S -0.06736 0.03209 -0.10832 0.18580 0.02280 46 1PX -0.11179 -0.21933 -0.30359 0.04232 -0.13919 47 1PY 0.13069 -0.06777 -0.00918 -0.30333 -0.21995 48 1PZ 0.12739 -0.21971 0.15214 0.12299 -0.09125 49 19 C 1S -0.09222 0.00008 0.07592 0.00852 0.11291 50 1PX -0.25070 -0.00013 -0.19996 0.09484 0.24038 51 1PY 0.00005 0.25231 -0.00016 0.00001 0.00003 52 1PZ 0.02348 0.00030 0.38577 0.23272 0.30592 53 20 H 1S -0.18876 0.21585 0.11733 -0.05895 -0.12763 54 21 H 1S -0.18878 -0.21558 0.11782 -0.05878 -0.12775 55 22 H 1S -0.20539 -0.00009 -0.14640 0.03241 0.17329 56 23 H 1S -0.00975 0.00026 0.31008 0.14893 0.23312 16 17 18 19 20 O O O O O Eigenvalues -- -0.55830 -0.53869 -0.51921 -0.51502 -0.50931 1 1 C 1S 0.12711 0.02445 0.02794 0.03555 -0.00871 2 1PX 0.02351 0.11376 -0.06813 0.03494 -0.08923 3 1PY 0.08185 -0.01276 -0.36874 0.00162 0.19106 4 1PZ 0.15645 -0.16391 -0.14672 -0.06773 0.06243 5 2 C 1S -0.12297 0.00845 0.01283 -0.01218 0.01896 6 1PX 0.06409 0.23840 -0.15543 0.17477 -0.17526 7 1PY -0.13014 0.01440 0.08951 -0.27890 -0.06376 8 1PZ -0.09154 0.11487 -0.02245 -0.02430 0.03025 9 3 C 1S 0.12296 0.00837 0.01292 0.01219 0.01896 10 1PX -0.06395 0.23849 -0.15597 -0.17431 -0.17505 11 1PY -0.13018 -0.01413 -0.09025 -0.27864 0.06370 12 1PZ 0.09157 0.11484 -0.02238 0.02404 0.03019 13 4 C 1S -0.12712 0.02463 0.02778 -0.03569 -0.00879 14 1PX -0.02338 0.11375 -0.06833 -0.03483 -0.08913 15 1PY 0.08187 0.01281 0.36880 0.00076 -0.19110 16 1PZ -0.15647 -0.16398 -0.14645 0.06832 0.06248 17 5 C 1S 0.18771 0.00674 -0.08197 0.07717 -0.06380 18 1PX -0.15951 0.06964 0.16365 -0.03968 0.22112 19 1PY 0.06229 0.04940 0.11923 -0.01409 0.03345 20 1PZ -0.23393 0.19551 -0.10060 0.31396 0.03609 21 6 H 1S 0.27218 -0.10925 0.06320 -0.17719 -0.05577 22 7 C 1S -0.18768 0.00689 -0.08220 -0.07694 -0.06382 23 1PX 0.15949 0.06943 0.16386 0.03937 0.22108 24 1PY 0.06225 -0.04946 -0.11921 -0.01390 -0.03343 25 1PZ 0.23410 0.19539 -0.10139 -0.31338 0.03639 26 8 H 1S -0.27223 -0.10908 0.06362 0.17687 -0.05595 27 9 H 1S 0.15410 0.01984 0.06796 0.21452 -0.03781 28 10 H 1S -0.15409 0.02010 0.06736 -0.21470 -0.03784 29 11 C 1S -0.02928 -0.01139 -0.02216 -0.06597 0.06482 30 1PX 0.01302 -0.18103 0.10572 0.04376 0.33818 31 1PY 0.00044 0.03237 -0.25740 0.00687 0.22707 32 1PZ 0.10209 -0.22638 -0.14037 0.06467 -0.07172 33 12 H 1S -0.08841 0.14969 0.14803 -0.08009 -0.00555 34 13 H 1S 0.01419 0.00094 -0.06273 -0.03561 -0.24826 35 14 C 1S 0.02928 -0.01143 -0.02197 0.06608 0.06479 36 1PX -0.01325 -0.18103 0.10553 -0.04390 0.33822 37 1PY 0.00045 -0.03229 0.25750 0.00601 -0.22700 38 1PZ -0.10205 -0.22637 -0.14055 -0.06425 -0.07161 39 15 H 1S 0.08838 0.14968 0.14832 0.07963 -0.00580 40 16 H 1S -0.01407 0.00086 -0.06267 0.03566 -0.24816 41 17 O 1S -0.07306 -0.06080 -0.08223 -0.09932 -0.06786 42 1PX 0.24643 -0.06685 -0.10573 -0.25150 -0.20357 43 1PY -0.13318 -0.00525 -0.13261 -0.17454 -0.04626 44 1PZ 0.10614 -0.18417 -0.08234 0.27164 -0.18206 45 18 O 1S 0.07302 -0.06088 -0.08195 0.09946 -0.06787 46 1PX -0.24642 -0.06657 -0.10510 0.25160 -0.20367 47 1PY -0.13315 0.00538 0.13219 -0.17487 0.04626 48 1PZ -0.10638 -0.18407 -0.08316 -0.27145 -0.18193 49 19 C 1S 0.00003 0.03602 0.05131 -0.00005 0.06352 50 1PX 0.00022 0.38698 -0.12087 0.00029 0.13336 51 1PY 0.27844 -0.00016 0.00017 0.09571 0.00001 52 1PZ -0.00018 -0.22298 0.05425 -0.00015 0.08552 53 20 H 1S -0.19263 -0.08025 -0.23601 0.01955 0.11299 54 21 H 1S 0.19262 -0.08025 -0.23603 -0.01889 0.11291 55 22 H 1S 0.00020 0.33888 -0.07252 0.00021 0.11815 56 23 H 1S -0.00012 -0.18615 0.08170 -0.00017 0.07837 21 22 23 24 25 O O O O O Eigenvalues -- -0.48819 -0.48547 -0.47208 -0.46956 -0.44220 1 1 C 1S 0.05433 -0.03613 0.04065 0.00539 0.01017 2 1PX 0.01273 0.06320 0.01967 -0.06873 -0.02580 3 1PY 0.22342 0.00954 0.01673 0.12702 0.00658 4 1PZ -0.27489 0.22334 0.05096 -0.02478 0.05536 5 2 C 1S -0.00768 -0.08492 0.02424 -0.01381 0.04182 6 1PX 0.04978 0.17865 0.04288 -0.15154 -0.20670 7 1PY -0.01580 0.37650 -0.15762 -0.09538 -0.01916 8 1PZ 0.33860 -0.08526 -0.13248 0.07046 -0.07769 9 3 C 1S -0.00813 0.08493 -0.02410 -0.01397 -0.04179 10 1PX 0.05068 -0.17853 -0.04193 -0.15199 0.20662 11 1PY 0.01340 0.37661 -0.15824 0.09439 -0.01931 12 1PZ 0.33833 0.08715 0.13182 0.07138 0.07748 13 4 C 1S 0.05411 0.03636 -0.04073 0.00508 -0.01017 14 1PX 0.01310 -0.06312 -0.01915 -0.06887 0.02589 15 1PY -0.22336 0.00833 0.01759 -0.12691 0.00681 16 1PZ -0.27384 -0.22472 -0.05066 -0.02515 -0.05523 17 5 C 1S -0.03281 -0.03745 -0.06801 0.04677 -0.03807 18 1PX 0.01482 0.01645 -0.16509 0.03508 0.14542 19 1PY -0.03337 0.01941 0.02114 -0.36793 -0.07665 20 1PZ -0.25031 0.08520 0.08239 0.04932 0.01425 21 6 H 1S 0.15732 -0.06964 -0.08434 -0.13127 -0.06386 22 7 C 1S -0.03309 0.03720 0.06770 0.04720 0.03805 23 1PX 0.01506 -0.01624 0.16490 0.03614 -0.14539 24 1PY 0.03331 0.01943 0.01869 0.36805 -0.07665 25 1PZ -0.25008 -0.08664 -0.08255 0.04871 -0.01427 26 8 H 1S 0.15708 0.07057 0.08514 -0.13061 0.06381 27 9 H 1S -0.00198 -0.24659 0.11390 -0.08058 0.00051 28 10 H 1S -0.00352 0.24657 -0.11339 -0.08128 -0.00040 29 11 C 1S -0.02282 0.02979 -0.01830 -0.03213 -0.00739 30 1PX -0.06612 0.14856 -0.17841 0.03621 -0.34258 31 1PY 0.13635 0.01384 -0.00340 -0.39539 0.00955 32 1PZ -0.21412 0.26930 0.20331 -0.07273 0.19361 33 12 H 1S 0.11626 -0.19080 -0.14097 0.14174 -0.12310 34 13 H 1S -0.09548 0.03014 0.18056 0.03851 0.29043 35 14 C 1S -0.02264 -0.02980 0.01856 -0.03202 0.00744 36 1PX -0.06515 -0.14871 0.17826 0.03734 0.34267 37 1PY -0.13634 0.01284 -0.00600 0.39540 0.00948 38 1PZ -0.21292 -0.27021 -0.20274 -0.07426 -0.19353 39 15 H 1S 0.11536 0.19122 0.13990 0.14294 0.12291 40 16 H 1S -0.09552 -0.03081 -0.18085 0.03713 -0.29047 41 17 O 1S 0.03069 -0.03219 0.16089 0.09199 -0.05482 42 1PX 0.13510 -0.08998 0.08267 0.01296 -0.06707 43 1PY 0.01742 -0.01004 0.44977 0.19963 -0.33136 44 1PZ 0.04156 0.14527 -0.01095 -0.02031 -0.19540 45 18 O 1S 0.03057 0.03231 -0.16154 0.09100 0.05481 46 1PX 0.13473 0.09068 -0.08283 0.01247 0.06702 47 1PY -0.01749 -0.01007 0.45108 -0.19681 -0.33128 48 1PZ 0.04219 -0.14511 0.01095 -0.02028 0.19541 49 19 C 1S -0.01917 -0.00004 0.00017 -0.05210 0.00000 50 1PX -0.20558 -0.00060 -0.00054 0.17507 0.00001 51 1PY -0.00003 0.03208 -0.22491 -0.00070 0.03368 52 1PZ 0.10693 0.00030 -0.00059 0.18555 -0.00002 53 20 H 1S -0.02916 -0.12934 -0.06557 0.04418 -0.04491 54 21 H 1S -0.02975 0.12926 0.06534 0.04459 0.04487 55 22 H 1S -0.19238 -0.00055 -0.00021 0.07144 0.00002 56 23 H 1S 0.10465 0.00031 -0.00028 0.08690 -0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.41846 -0.41592 -0.38072 -0.37894 -0.35036 1 1 C 1S 0.02929 -0.01610 -0.01438 -0.01579 0.00882 2 1PX 0.01188 -0.00029 0.53009 0.05017 0.39763 3 1PY 0.01467 -0.21264 0.00974 -0.01428 -0.00873 4 1PZ -0.31495 0.03986 -0.01745 0.12656 -0.05034 5 2 C 1S 0.02559 0.00614 0.03523 0.04355 -0.03715 6 1PX 0.20298 -0.02137 -0.00688 0.21027 -0.15259 7 1PY -0.02937 0.31179 -0.04570 -0.03570 0.04160 8 1PZ 0.30168 0.01695 -0.06225 -0.20079 0.06659 9 3 C 1S -0.02553 0.00624 0.03471 -0.04391 -0.03716 10 1PX -0.20294 -0.02066 -0.00925 -0.21018 -0.15259 11 1PY -0.03068 -0.31168 0.04523 -0.03610 -0.04167 12 1PZ -0.30155 0.01829 -0.06013 0.20147 0.06649 13 4 C 1S -0.02939 -0.01596 -0.01379 0.01591 0.00911 14 1PX -0.01196 -0.00034 0.52951 -0.05593 0.39764 15 1PY 0.01551 0.21255 -0.00973 -0.01422 0.00889 16 1PZ 0.31510 0.03848 -0.01866 -0.12638 -0.05018 17 5 C 1S -0.00486 0.02751 -0.05533 0.02582 -0.01754 18 1PX 0.01574 0.04788 0.02093 -0.12068 0.10304 19 1PY -0.01545 -0.35672 -0.01724 -0.01621 -0.05702 20 1PZ -0.05114 -0.00391 -0.00801 0.21086 -0.11996 21 6 H 1S 0.03862 -0.11445 -0.04326 -0.18240 0.08340 22 7 C 1S 0.00500 0.02747 -0.05564 -0.02526 -0.01753 23 1PX -0.01558 0.04802 0.02228 0.12053 0.10304 24 1PY -0.01400 0.35681 0.01703 -0.01653 0.05710 25 1PZ 0.05113 -0.00414 -0.01032 -0.21076 -0.11991 26 8 H 1S -0.03909 -0.11421 -0.04127 0.18296 0.08339 27 9 H 1S -0.00140 0.27240 -0.02274 0.01386 0.01834 28 10 H 1S 0.00264 0.27238 -0.02295 -0.01372 0.01830 29 11 C 1S 0.01652 0.01487 0.03815 -0.00055 0.04566 30 1PX 0.14911 -0.01452 0.06056 0.11202 0.10485 31 1PY -0.02065 0.28137 -0.05311 -0.00472 -0.01788 32 1PZ 0.28974 -0.02251 0.07700 -0.08525 0.04850 33 12 H 1S -0.23032 -0.06110 -0.03476 0.06954 -0.01645 34 13 H 1S 0.04606 -0.07346 0.02834 -0.11781 -0.02324 35 14 C 1S -0.01647 0.01496 0.03817 0.00015 0.04566 36 1PX -0.14930 -0.01398 0.05925 -0.11262 0.10483 37 1PY -0.02202 -0.28126 0.05302 -0.00520 0.01787 38 1PZ -0.28989 -0.02121 0.07798 0.08445 0.04847 39 15 H 1S 0.23004 -0.06223 -0.03553 -0.06910 -0.01644 40 16 H 1S -0.04649 -0.07307 0.02971 0.11754 -0.02323 41 17 O 1S -0.00252 0.05731 0.01154 0.02018 -0.01268 42 1PX 0.15164 0.07731 0.15594 0.22431 -0.18591 43 1PY -0.04906 0.11741 -0.04230 -0.15291 0.06167 44 1PZ -0.18711 -0.03030 -0.35350 -0.42113 0.39192 45 18 O 1S 0.00277 0.05728 0.01131 -0.02032 -0.01265 46 1PX -0.15134 0.07783 0.15355 -0.22616 -0.18597 47 1PY -0.04950 -0.11715 0.04052 -0.15326 -0.06157 48 1PZ 0.18694 -0.03099 -0.34887 0.42500 0.39184 49 19 C 1S -0.00011 -0.05503 -0.00647 0.00004 -0.03136 50 1PX 0.00014 0.06604 -0.09267 0.00054 0.13700 51 1PY 0.01163 -0.00004 -0.00020 -0.03785 0.00002 52 1PZ 0.00028 0.13369 0.12783 -0.00073 -0.16085 53 20 H 1S 0.19640 -0.09451 0.01810 -0.08153 -0.01140 54 21 H 1S -0.19682 -0.09360 0.01904 0.08137 -0.01137 55 22 H 1S -0.00001 -0.00888 -0.13211 0.00078 0.17443 56 23 H 1S 0.00015 0.07349 0.19352 -0.00110 -0.22674 31 32 33 34 35 V V V V V Eigenvalues -- 0.03700 0.06158 0.08178 0.11365 0.12285 1 1 C 1S 0.00013 -0.01136 -0.02533 0.00200 0.04037 2 1PX -0.67333 -0.01593 -0.01547 -0.04606 0.02041 3 1PY 0.00364 -0.00981 -0.02021 0.00432 0.06115 4 1PZ 0.05802 0.01940 0.04599 -0.01375 -0.06590 5 2 C 1S -0.00343 -0.03599 -0.03198 0.06432 -0.01992 6 1PX -0.05753 -0.01676 0.07786 0.32567 -0.02267 7 1PY 0.00378 0.02239 0.01678 -0.04830 0.06609 8 1PZ 0.01005 0.05046 0.07228 -0.12793 -0.04179 9 3 C 1S 0.00332 0.03600 -0.03197 0.06434 0.01999 10 1PX 0.05754 0.01679 0.07787 0.32576 0.02218 11 1PY 0.00370 0.02241 -0.01680 0.04836 0.06611 12 1PZ -0.01016 -0.05049 0.07223 -0.12816 0.04155 13 4 C 1S 0.00035 0.01139 -0.02536 0.00197 -0.04033 14 1PX 0.67335 0.01593 -0.01558 -0.04611 -0.02035 15 1PY 0.00363 -0.00981 0.02018 -0.00445 0.06108 16 1PZ -0.05789 -0.01942 0.04599 -0.01387 0.06574 17 5 C 1S 0.06060 0.07499 0.15471 -0.08429 -0.33111 18 1PX -0.09239 0.28764 0.35310 0.30126 -0.14302 19 1PY 0.04574 0.23939 0.08171 -0.03939 0.55369 20 1PZ 0.06803 0.17131 0.18757 -0.08519 -0.02549 21 6 H 1S -0.03358 -0.06858 0.03102 0.04049 0.01251 22 7 C 1S -0.06057 -0.07501 0.15473 -0.08416 0.33121 23 1PX 0.09243 -0.28764 0.35313 0.30139 0.14293 24 1PY 0.04575 0.23941 -0.08171 0.03990 0.55365 25 1PZ -0.06794 -0.17134 0.18764 -0.08522 0.02576 26 8 H 1S 0.03360 0.06855 0.03097 0.04044 -0.01253 27 9 H 1S -0.00122 0.03030 -0.01435 0.00015 0.11434 28 10 H 1S 0.00126 -0.03031 -0.01436 0.00008 -0.11435 29 11 C 1S 0.05248 -0.03091 0.06629 0.04626 0.02430 30 1PX 0.09840 -0.06528 0.11387 0.11972 0.00645 31 1PY -0.05804 0.04591 -0.03878 -0.03732 0.06033 32 1PZ 0.05270 -0.02790 0.05529 0.04447 0.00011 33 12 H 1S -0.03001 -0.00266 0.02764 0.00681 0.01333 34 13 H 1S 0.00301 0.02283 -0.00696 0.06061 0.00806 35 14 C 1S -0.05246 0.03091 0.06628 0.04627 -0.02445 36 1PX -0.09833 0.06528 0.11391 0.11976 -0.00685 37 1PY -0.05802 0.04589 0.03880 0.03735 0.06022 38 1PZ -0.05268 0.02791 0.05529 0.04449 -0.00026 39 15 H 1S 0.03003 0.00264 0.02764 0.00686 -0.01342 40 16 H 1S -0.00302 -0.02282 -0.00696 0.06057 -0.00816 41 17 O 1S 0.00689 -0.19792 -0.15770 0.03193 0.02900 42 1PX 0.00315 0.09713 0.26864 0.16686 -0.06695 43 1PY -0.01075 0.25689 0.30541 -0.21632 -0.13835 44 1PZ -0.00876 -0.10098 0.05492 0.15631 -0.02119 45 18 O 1S -0.00691 0.19792 -0.15774 0.03195 -0.02904 46 1PX -0.00308 -0.09714 0.26862 0.16681 0.06695 47 1PY -0.01079 0.25679 -0.30547 0.21626 -0.13846 48 1PZ 0.00874 0.10083 0.05503 0.15630 0.02117 49 19 C 1S -0.00001 0.00006 0.21008 -0.27701 0.00006 50 1PX -0.00001 -0.00005 -0.20659 0.32418 -0.00006 51 1PY -0.00449 0.60080 -0.00004 -0.00002 -0.06226 52 1PZ -0.00003 -0.00009 -0.21255 0.29741 -0.00006 53 20 H 1S 0.00270 0.00073 -0.01286 0.02249 0.03089 54 21 H 1S -0.00301 -0.00073 -0.01288 0.02246 -0.03079 55 22 H 1S 0.00000 -0.00001 -0.13145 -0.04523 -0.00001 56 23 H 1S 0.00001 0.00000 -0.05377 -0.00878 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14833 1 1 C 1S -0.09640 -0.03402 -0.01802 -0.04397 0.12838 2 1PX 0.03115 -0.03398 -0.03525 0.17303 0.02384 3 1PY -0.07873 -0.02769 0.01329 -0.04785 0.20887 4 1PZ 0.22163 0.09276 0.03362 0.06107 -0.23239 5 2 C 1S -0.07932 -0.05815 -0.11672 -0.06953 -0.01399 6 1PX -0.04578 0.38108 0.07647 -0.41302 -0.17299 7 1PY 0.05351 0.02274 0.13584 0.04742 0.06611 8 1PZ 0.42220 0.15619 0.17567 0.22606 -0.32186 9 3 C 1S -0.07916 -0.05835 0.11677 0.06922 0.01404 10 1PX -0.04600 0.38069 -0.07639 0.41322 0.17326 11 1PY -0.05343 -0.02293 0.13593 0.04726 0.06608 12 1PZ 0.42208 0.15629 -0.17614 -0.22575 0.32190 13 4 C 1S -0.09639 -0.03410 0.01818 0.04385 -0.12847 14 1PX 0.03127 -0.03386 0.03521 -0.17307 -0.02383 15 1PY 0.07876 0.02752 0.01318 -0.04779 0.20885 16 1PZ 0.22169 0.09270 -0.03390 -0.06111 0.23252 17 5 C 1S 0.10830 -0.12997 0.13652 0.22656 0.04419 18 1PX -0.15587 -0.12011 -0.05805 -0.29595 -0.07317 19 1PY 0.09327 -0.10166 -0.02276 0.08079 -0.13059 20 1PZ 0.21920 -0.20706 0.10744 0.19942 -0.10237 21 6 H 1S 0.12937 -0.08228 0.00554 -0.05186 -0.10690 22 7 C 1S 0.10836 -0.12936 -0.13668 -0.22659 -0.04425 23 1PX -0.15601 -0.12015 0.05817 0.29563 0.07326 24 1PY -0.09307 0.10208 -0.02260 0.08090 -0.13057 25 1PZ 0.21904 -0.20677 -0.10774 -0.19933 0.10227 26 8 H 1S 0.12930 -0.08237 -0.00570 0.05187 0.10688 27 9 H 1S -0.01448 0.01908 0.10006 -0.00932 0.05846 28 10 H 1S -0.01467 0.01902 -0.10003 0.00933 -0.05842 29 11 C 1S 0.05682 0.09226 0.11654 0.03114 0.19161 30 1PX 0.12656 0.27889 -0.13707 0.14351 0.20238 31 1PY -0.03585 -0.07481 0.55917 -0.12066 0.19351 32 1PZ 0.09523 0.11739 -0.07656 0.03608 0.11777 33 12 H 1S 0.08526 0.05781 0.03056 -0.04107 0.07493 34 13 H 1S -0.02915 0.09996 0.06841 0.06016 0.01191 35 14 C 1S 0.05670 0.09226 -0.11660 -0.03098 -0.19162 36 1PX 0.12686 0.27899 0.13690 -0.14315 -0.20237 37 1PY 0.03660 0.07488 0.55910 -0.12057 0.19356 38 1PZ 0.09534 0.11738 0.07668 -0.03593 -0.11751 39 15 H 1S 0.08517 0.05782 -0.03067 0.04112 -0.07478 40 16 H 1S -0.02922 0.10000 -0.06834 -0.06011 -0.01191 41 17 O 1S 0.04209 0.01034 0.02084 0.01528 -0.01276 42 1PX 0.09018 -0.19852 0.09260 0.00787 -0.12833 43 1PY -0.16809 0.09500 -0.03536 -0.00608 0.07400 44 1PZ 0.01792 -0.09049 0.04018 -0.04858 -0.07589 45 18 O 1S 0.04209 0.01030 -0.02089 -0.01524 0.01279 46 1PX 0.09003 -0.19833 -0.09280 -0.00807 0.12835 47 1PY 0.16802 -0.09514 -0.03561 -0.00613 0.07406 48 1PZ 0.01783 -0.09051 -0.04026 0.04844 0.07595 49 19 C 1S -0.17783 0.14082 0.00013 0.00005 -0.00001 50 1PX 0.19978 -0.20254 -0.00018 -0.00009 0.00005 51 1PY -0.00013 -0.00001 -0.17197 0.01435 0.24588 52 1PZ 0.14903 -0.14450 -0.00012 -0.00006 0.00004 53 20 H 1S -0.10318 -0.04998 0.03023 -0.00274 0.06815 54 21 H 1S -0.10323 -0.04997 -0.03013 0.00279 -0.06813 55 22 H 1S -0.02646 0.09211 0.00006 0.00006 -0.00003 56 23 H 1S 0.04809 -0.00265 -0.00002 0.00001 -0.00003 41 42 43 44 45 V V V V V Eigenvalues -- 0.15499 0.16498 0.17154 0.19037 0.19121 1 1 C 1S -0.18110 -0.06942 0.05527 -0.00492 -0.01539 2 1PX 0.02808 -0.01331 -0.03258 -0.00166 -0.02229 3 1PY -0.12389 -0.15856 0.24406 -0.00274 -0.00432 4 1PZ 0.30650 0.13996 -0.11403 -0.05248 -0.04937 5 2 C 1S 0.34971 0.05226 -0.27240 -0.01480 -0.04016 6 1PX -0.00966 0.12030 0.12042 0.03475 0.01625 7 1PY -0.32657 -0.08383 0.24965 0.01562 -0.02083 8 1PZ 0.12645 0.18324 0.01145 -0.06606 -0.05397 9 3 C 1S 0.34976 -0.05253 0.27233 -0.01460 -0.04019 10 1PX -0.00956 -0.12049 -0.12028 0.03463 0.01622 11 1PY 0.32654 -0.08404 0.24959 -0.01546 0.02078 12 1PZ 0.12621 -0.18334 -0.01135 -0.06617 -0.05393 13 4 C 1S -0.18101 0.06958 -0.05522 -0.00493 -0.01542 14 1PX 0.02823 0.01330 0.03256 -0.00161 -0.02228 15 1PY 0.12367 -0.15862 0.24399 0.00284 0.00429 16 1PZ 0.30636 -0.14024 0.11410 -0.05245 -0.04937 17 5 C 1S -0.12346 -0.14028 0.11066 0.01371 -0.14466 18 1PX 0.11441 -0.28852 -0.17655 0.00494 0.02711 19 1PY -0.07122 -0.10015 -0.03862 0.00520 -0.09108 20 1PZ -0.08847 -0.18292 -0.03594 -0.05059 0.16773 21 6 H 1S 0.05660 -0.02712 -0.12066 -0.06159 0.27503 22 7 C 1S -0.12351 0.14042 -0.11071 0.01361 -0.14464 23 1PX 0.11482 0.28838 0.17651 0.00508 0.02704 24 1PY 0.07121 -0.10025 -0.03857 -0.00516 0.09103 25 1PZ -0.08838 0.18317 0.03598 -0.05054 0.16787 26 8 H 1S 0.05668 0.02716 0.12071 -0.06146 0.27510 27 9 H 1S 0.07097 -0.04420 0.03892 -0.00188 0.05124 28 10 H 1S 0.07101 0.04414 -0.03894 -0.00186 0.05128 29 11 C 1S -0.09829 0.02221 -0.23712 -0.01823 -0.00885 30 1PX -0.19106 -0.05616 -0.28155 -0.16020 0.01108 31 1PY 0.04423 0.10747 -0.19115 0.01391 0.00168 32 1PZ -0.05722 -0.03827 -0.09539 0.40551 0.00101 33 12 H 1S 0.03056 -0.02419 0.00813 0.40334 -0.00047 34 13 H 1S -0.03964 -0.00208 -0.05758 -0.35595 0.01645 35 14 C 1S -0.09822 -0.02215 0.23716 -0.01801 -0.00888 36 1PX -0.19101 0.05621 0.28185 -0.15977 0.01105 37 1PY -0.04425 0.10747 -0.19114 -0.01427 -0.00165 38 1PZ -0.05710 0.03831 0.09500 0.40549 0.00097 39 15 H 1S 0.03061 0.02413 -0.00839 0.40319 -0.00049 40 16 H 1S -0.03971 0.00205 0.05790 -0.35581 0.01646 41 17 O 1S -0.01190 0.01028 0.01475 0.00109 -0.02668 42 1PX -0.03738 -0.30936 -0.05765 -0.00221 0.01999 43 1PY 0.04703 0.06267 0.00890 -0.00281 0.02256 44 1PZ 0.00455 -0.17743 -0.04678 0.00512 0.00486 45 18 O 1S -0.01193 -0.01024 -0.01474 0.00108 -0.02667 46 1PX -0.03716 0.30943 0.05762 -0.00220 0.02005 47 1PY -0.04700 0.06278 0.00889 0.00280 -0.02254 48 1PZ 0.00469 0.17750 0.04677 0.00514 0.00487 49 19 C 1S 0.04785 -0.00002 0.00000 -0.03089 -0.40804 50 1PX -0.05765 0.00011 -0.00002 -0.02530 -0.27164 51 1PY 0.00015 0.42837 0.07437 0.00000 0.00003 52 1PZ -0.02165 0.00006 0.00000 -0.00588 -0.23229 53 20 H 1S -0.03633 -0.05417 0.12953 0.05230 0.05287 54 21 H 1S -0.03630 0.05418 -0.12959 0.05225 0.05288 55 22 H 1S 0.01841 -0.00007 0.00002 0.04357 0.46662 56 23 H 1S -0.03173 -0.00005 -0.00001 0.02165 0.43425 46 47 48 49 50 V V V V V Eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20981 1 1 C 1S 0.00965 0.02323 -0.07774 -0.36285 -0.09385 2 1PX 0.00819 0.00873 -0.00878 0.01046 0.00040 3 1PY 0.00286 0.01254 0.16168 0.25587 -0.05439 4 1PZ 0.07645 0.03240 -0.00190 0.05874 -0.09057 5 2 C 1S 0.09398 0.04616 0.01934 0.26785 -0.25894 6 1PX -0.02726 -0.01571 -0.01365 0.01959 -0.04428 7 1PY 0.03767 0.06141 0.09179 0.13735 -0.30409 8 1PZ 0.06810 0.02052 -0.03137 0.07279 0.03255 9 3 C 1S 0.09402 0.04613 -0.01948 -0.26773 -0.25895 10 1PX -0.02722 -0.01568 0.01370 -0.01954 -0.04436 11 1PY -0.03765 -0.06133 0.09196 0.13720 0.30408 12 1PZ 0.06806 0.02054 0.03132 -0.07276 0.03270 13 4 C 1S 0.00970 0.02331 0.07769 0.36289 -0.09377 14 1PX 0.00814 0.00871 0.00866 -0.01086 0.00055 15 1PY -0.00286 -0.01237 0.16170 0.25586 0.05447 16 1PZ 0.07649 0.03239 0.00187 -0.05859 -0.09052 17 5 C 1S 0.22716 0.07063 -0.21300 0.04905 0.11066 18 1PX 0.04692 0.02511 -0.05356 0.05291 -0.00654 19 1PY 0.15634 0.04891 -0.17636 -0.01099 0.10741 20 1PZ -0.22293 -0.02168 0.34409 -0.14193 -0.04662 21 6 H 1S -0.38599 -0.07795 0.47900 -0.13058 -0.14670 22 7 C 1S 0.22722 0.07090 0.21282 -0.04909 0.11061 23 1PX 0.04710 0.02518 0.05360 -0.05292 -0.00655 24 1PY -0.15637 -0.04910 -0.17616 -0.01099 -0.10736 25 1PZ -0.22307 -0.02210 -0.34403 0.14194 -0.04647 26 8 H 1S -0.38615 -0.07854 -0.47878 0.13063 -0.14652 27 9 H 1S -0.10907 -0.09253 0.10791 0.32920 0.45897 28 10 H 1S -0.10908 -0.09264 -0.10763 -0.32943 0.45897 29 11 C 1S 0.02628 0.02266 0.00359 0.03191 -0.06684 30 1PX -0.01863 -0.00985 0.00202 0.08017 0.06632 31 1PY -0.00758 -0.00600 -0.03428 -0.05946 0.01071 32 1PZ -0.05134 -0.01861 -0.02547 -0.09272 -0.00492 33 12 H 1S -0.05535 -0.03041 -0.02610 -0.12811 0.04682 34 13 H 1S -0.00684 -0.01438 0.00069 0.06434 0.09112 35 14 C 1S 0.02628 0.02265 -0.00367 -0.03185 -0.06687 36 1PX -0.01865 -0.00987 -0.00198 -0.08019 0.06615 37 1PY 0.00760 0.00598 -0.03432 -0.05950 -0.01073 38 1PZ -0.05129 -0.01860 0.02556 0.09276 -0.00441 39 15 H 1S -0.05532 -0.03039 0.02625 0.12811 0.04732 40 16 H 1S -0.00686 -0.01437 -0.00068 -0.06445 0.09073 41 17 O 1S -0.01359 -0.00167 -0.01112 0.00225 -0.00221 42 1PX 0.05599 0.09243 -0.05465 0.00133 0.04746 43 1PY -0.02587 -0.02134 0.02907 0.00388 -0.02486 44 1PZ 0.08427 -0.02987 -0.07365 0.02191 0.01238 45 18 O 1S -0.01359 -0.00165 0.01113 -0.00226 -0.00222 46 1PX 0.05604 0.09251 0.05450 -0.00133 0.04746 47 1PY 0.02591 0.02137 0.02904 0.00387 0.02486 48 1PZ 0.08436 -0.02978 0.07367 -0.02191 0.01237 49 19 C 1S -0.29812 -0.07810 0.00006 0.00000 -0.04882 50 1PX -0.00729 -0.44612 0.00024 0.00000 -0.04698 51 1PY 0.00006 0.00011 0.11316 -0.01362 0.00000 52 1PZ -0.23266 0.46698 -0.00025 -0.00001 0.07257 53 20 H 1S -0.07829 -0.04782 0.02917 -0.10658 0.16653 54 21 H 1S -0.07825 -0.04787 -0.02905 0.10650 0.16659 55 22 H 1S 0.14474 0.53937 -0.00029 0.00000 0.08170 56 23 H 1S 0.40824 -0.44053 0.00022 0.00001 -0.04108 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22494 0.22704 0.22743 1 1 C 1S 0.13015 -0.03418 -0.27475 -0.29347 0.18661 2 1PX -0.00057 0.01482 -0.01634 -0.02056 -0.00996 3 1PY -0.04067 -0.02975 0.26695 -0.26090 -0.17985 4 1PZ -0.03939 -0.02248 -0.07027 -0.18850 0.07466 5 2 C 1S -0.08105 0.09192 -0.14785 0.09327 0.11511 6 1PX 0.02966 -0.09090 0.03328 0.02800 0.05155 7 1PY -0.02067 0.08411 -0.23063 0.11301 0.17939 8 1PZ -0.09738 -0.02168 0.02159 0.11897 0.01030 9 3 C 1S 0.08131 0.09309 0.14701 0.09343 -0.11518 10 1PX -0.02960 -0.09122 -0.03246 0.02796 -0.05151 11 1PY -0.02108 -0.08585 -0.22986 -0.11330 0.17941 12 1PZ 0.09732 -0.02191 -0.02158 0.11893 -0.01019 13 4 C 1S -0.13005 -0.03189 0.27528 -0.29319 -0.18668 14 1PX 0.00070 0.01503 0.01590 -0.02003 0.01016 15 1PY -0.04073 0.03171 0.26646 0.26126 -0.17976 16 1PZ 0.03942 -0.02173 0.07071 -0.18840 -0.07481 17 5 C 1S -0.01265 0.01720 -0.02009 0.01306 -0.00268 18 1PX 0.00119 0.01825 -0.01805 -0.01849 0.00483 19 1PY -0.00729 0.01035 0.04268 0.00420 -0.04770 20 1PZ -0.00489 0.00586 0.00581 -0.02129 -0.02044 21 6 H 1S -0.00144 -0.01934 0.00697 -0.01775 0.01202 22 7 C 1S 0.01253 0.01736 0.01991 0.01308 0.00269 23 1PX -0.00120 0.01842 0.01792 -0.01847 -0.00485 24 1PY -0.00717 -0.01003 0.04280 -0.00416 -0.04771 25 1PZ 0.00495 0.00582 -0.00583 -0.02131 0.02043 26 8 H 1S 0.00161 -0.01940 -0.00678 -0.01776 -0.01202 27 9 H 1S -0.08109 -0.13679 -0.28388 -0.16119 0.20880 28 10 H 1S 0.08057 -0.13458 0.28511 -0.16089 -0.20874 29 11 C 1S 0.04321 -0.36968 -0.21819 0.07612 -0.33483 30 1PX 0.13326 0.16203 0.13260 -0.00997 0.19979 31 1PY -0.01066 0.22031 0.09764 -0.04057 0.00988 32 1PZ -0.43689 0.03856 0.00409 -0.03865 0.03373 33 12 H 1S -0.39630 0.31820 0.17727 -0.08159 0.24778 34 13 H 1S 0.29188 0.37192 0.25991 -0.04562 0.33049 35 14 C 1S -0.04313 -0.36750 0.22130 0.07615 0.33518 36 1PX -0.13326 0.16076 -0.13395 -0.00999 -0.19994 37 1PY -0.01088 -0.21948 0.09948 0.04067 0.01007 38 1PZ 0.43706 0.03836 -0.00429 -0.03864 -0.03370 39 15 H 1S 0.39637 0.31650 -0.17993 -0.08165 -0.24809 40 16 H 1S -0.29211 0.36938 -0.26303 -0.04567 -0.33083 41 17 O 1S 0.00041 -0.00397 0.00084 0.00404 0.00205 42 1PX -0.00542 0.01107 -0.00003 -0.00558 -0.01271 43 1PY -0.00015 0.00405 -0.00939 -0.00321 0.00612 44 1PZ -0.00216 0.00581 -0.00369 -0.00358 -0.00222 45 18 O 1S -0.00041 -0.00399 -0.00081 0.00404 -0.00204 46 1PX 0.00537 0.01108 -0.00007 -0.00559 0.01271 47 1PY -0.00017 -0.00413 -0.00936 0.00320 0.00613 48 1PZ 0.00215 0.00585 0.00365 -0.00358 0.00222 49 19 C 1S 0.00002 -0.00631 0.00003 0.00849 -0.00001 50 1PX 0.00002 -0.00658 0.00003 0.00281 0.00000 51 1PY 0.00439 -0.00001 -0.00423 0.00000 0.01170 52 1PZ -0.00003 0.00143 -0.00001 0.00820 0.00000 53 20 H 1S 0.05131 0.05467 -0.10988 0.47760 0.08949 54 21 H 1S -0.05145 0.05582 0.10902 0.47769 -0.08935 55 22 H 1S -0.00003 0.00745 -0.00004 -0.00433 0.00000 56 23 H 1S 0.00001 0.00043 0.00000 -0.01435 0.00000 56 V Eigenvalues -- 0.23013 1 1 C 1S 0.08506 2 1PX 0.03960 3 1PY 0.26225 4 1PZ 0.40345 5 2 C 1S 0.06967 6 1PX -0.00541 7 1PY -0.13553 8 1PZ 0.03400 9 3 C 1S -0.06963 10 1PX 0.00528 11 1PY -0.13554 12 1PZ -0.03404 13 4 C 1S -0.08507 14 1PX -0.03946 15 1PY 0.26238 16 1PZ -0.40338 17 5 C 1S -0.00972 18 1PX 0.03266 19 1PY 0.01782 20 1PZ -0.03804 21 6 H 1S -0.02320 22 7 C 1S 0.00977 23 1PX -0.03267 24 1PY 0.01777 25 1PZ 0.03802 26 8 H 1S 0.02315 27 9 H 1S -0.06708 28 10 H 1S 0.06704 29 11 C 1S 0.03898 30 1PX 0.03183 31 1PY 0.01524 32 1PZ 0.02470 33 12 H 1S -0.00137 34 13 H 1S -0.01241 35 14 C 1S -0.03919 36 1PX -0.03176 37 1PY 0.01511 38 1PZ -0.02466 39 15 H 1S 0.00156 40 16 H 1S 0.01262 41 17 O 1S -0.00148 42 1PX 0.00281 43 1PY -0.00132 44 1PZ 0.00936 45 18 O 1S 0.00147 46 1PX -0.00279 47 1PY -0.00131 48 1PZ -0.00935 49 19 C 1S -0.00002 50 1PX 0.00001 51 1PY -0.00652 52 1PZ -0.00001 53 20 H 1S 0.47290 54 21 H 1S -0.47288 55 22 H 1S 0.00000 56 23 H 1S 0.00003 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11711 2 1PX 0.00315 1.00857 3 1PY 0.04993 0.00261 1.00972 4 1PZ 0.04976 0.00022 0.03664 1.02374 5 2 C 1S 0.22647 -0.03480 0.18041 -0.39391 1.09988 6 1PX 0.04030 0.15961 0.03045 -0.06944 0.00404 7 1PY -0.19772 0.02510 -0.06680 0.28687 0.05695 8 1PZ 0.42495 -0.06293 0.32237 -0.56664 -0.00628 9 3 C 1S -0.00155 0.00149 0.00595 0.00557 -0.03695 10 1PX 0.00055 -0.02533 0.00310 0.00221 0.00490 11 1PY -0.00871 0.00018 0.01467 -0.01419 -0.02015 12 1PZ -0.00133 0.00081 0.02374 0.01081 -0.00255 13 4 C 1S 0.32005 -0.00044 -0.50820 0.00688 -0.00154 14 1PX -0.00137 0.96520 -0.00280 -0.07179 0.00155 15 1PY 0.50820 0.00351 -0.61038 0.02394 -0.00596 16 1PZ 0.00711 -0.07161 -0.02422 0.13537 0.00556 17 5 C 1S 0.00071 0.00234 0.00210 0.00129 0.20856 18 1PX 0.00861 0.00062 0.00576 -0.02457 -0.29247 19 1PY 0.00048 -0.00323 0.00605 0.00592 0.13890 20 1PZ -0.00363 0.03167 -0.00842 0.00454 0.26509 21 6 H 1S 0.03440 -0.01207 0.02237 -0.04837 -0.02371 22 7 C 1S -0.01456 -0.04835 0.00192 0.01611 -0.00782 23 1PX 0.00718 0.06459 -0.00788 -0.00733 -0.00198 24 1PY -0.00903 0.03182 -0.00733 0.00880 -0.01086 25 1PZ -0.00608 -0.06050 0.00175 0.00830 -0.00471 26 8 H 1S 0.00765 0.02721 -0.00135 -0.00722 0.02198 27 9 H 1S 0.03670 -0.00087 -0.04563 -0.00028 0.01528 28 10 H 1S -0.00847 0.00195 -0.00109 0.00970 0.53533 29 11 C 1S -0.01508 0.05211 0.00183 0.00781 -0.00096 30 1PX -0.00958 0.07719 0.00602 -0.00117 -0.00530 31 1PY -0.01016 -0.03182 -0.00852 0.01719 -0.00284 32 1PZ -0.00417 0.05008 0.00066 -0.00339 -0.00171 33 12 H 1S 0.00605 -0.02744 -0.00218 -0.00036 0.01742 34 13 H 1S 0.00283 0.00228 0.00021 -0.00325 0.01803 35 14 C 1S -0.00379 0.00277 0.00000 0.00248 0.19662 36 1PX 0.00230 -0.01417 0.00017 0.01149 0.37529 37 1PY -0.00107 0.00384 0.00424 0.00738 0.13334 38 1PZ -0.00950 -0.02836 -0.01289 0.01368 0.17694 39 15 H 1S 0.03630 0.00400 0.02332 -0.04986 -0.00610 40 16 H 1S -0.00524 0.00396 -0.00483 0.00913 -0.00394 41 17 O 1S -0.00432 -0.00408 -0.00251 0.00543 0.00126 42 1PX 0.01103 0.01097 0.00632 -0.01368 0.04659 43 1PY 0.00739 0.00340 0.00490 -0.01072 -0.00866 44 1PZ 0.00052 0.00631 0.00189 -0.00514 -0.05973 45 18 O 1S -0.00047 -0.00364 0.00075 0.00003 0.00163 46 1PX -0.00128 -0.00196 0.00141 0.00120 -0.00859 47 1PY 0.00073 -0.00741 0.00214 -0.00220 0.00244 48 1PZ 0.00285 0.00894 -0.00193 -0.00187 -0.00848 49 19 C 1S -0.00368 -0.01254 0.00122 -0.00237 0.00768 50 1PX -0.00323 -0.00342 -0.00056 0.00508 -0.01019 51 1PY 0.00288 0.00594 0.00283 -0.00461 0.00566 52 1PZ -0.00683 -0.01158 -0.00112 -0.00017 -0.01234 53 20 H 1S -0.01737 0.00205 0.02262 0.00224 0.04294 54 21 H 1S 0.58498 0.05601 0.46649 0.63280 -0.02037 55 22 H 1S 0.00154 0.00731 -0.00234 0.00126 -0.00540 56 23 H 1S 0.00501 0.01601 -0.00196 0.00174 0.00796 6 7 8 9 10 6 1PX 0.96463 7 1PY -0.00506 1.07682 8 1PZ -0.00033 0.00304 0.98120 9 3 C 1S 0.00491 0.02016 -0.00255 1.09988 10 1PX -0.05631 -0.00321 -0.00511 0.00399 0.96462 11 1PY 0.00322 0.00077 -0.00540 -0.05694 0.00505 12 1PZ -0.00509 0.00542 -0.05408 -0.00629 -0.00037 13 4 C 1S 0.00053 0.00871 -0.00133 0.22647 0.04045 14 1PX -0.02532 -0.00026 0.00091 -0.03491 0.15959 15 1PY -0.00308 0.01467 -0.02374 -0.18029 -0.03048 16 1PZ 0.00219 0.01419 0.01080 -0.39395 -0.06956 17 5 C 1S 0.34561 -0.15952 -0.25169 -0.00782 -0.01023 18 1PX -0.32482 0.19977 0.33339 -0.00199 -0.00710 19 1PY 0.21654 -0.00678 -0.15762 0.01085 0.02675 20 1PZ 0.38032 -0.15963 -0.19860 -0.00470 -0.00890 21 6 H 1S -0.03357 0.01523 0.02212 0.02197 0.03518 22 7 C 1S -0.01023 0.01854 0.00991 0.20854 0.34561 23 1PX -0.00708 0.01161 0.00289 -0.29248 -0.32488 24 1PY -0.02676 0.02819 0.02393 -0.13898 -0.21667 25 1PZ -0.00891 -0.00579 0.00677 0.26498 0.38020 26 8 H 1S 0.03519 -0.01527 -0.02539 -0.02371 -0.03358 27 9 H 1S -0.00190 -0.00707 0.00100 0.53533 0.00644 28 10 H 1S 0.00647 0.82298 0.03294 0.01528 -0.00190 29 11 C 1S -0.00334 0.00989 0.00004 0.19665 -0.35875 30 1PX 0.00516 -0.00928 0.00468 0.37528 -0.51520 31 1PY 0.02080 0.01902 0.00853 -0.13339 0.23231 32 1PZ 0.00265 -0.00526 0.00203 0.17698 -0.28697 33 12 H 1S -0.03113 -0.01113 -0.01396 -0.00610 0.01156 34 13 H 1S -0.02852 -0.01133 -0.01561 -0.00395 -0.00456 35 14 C 1S -0.35875 -0.15390 -0.17474 -0.00096 -0.00334 36 1PX -0.51526 -0.23098 -0.29194 -0.00531 0.00517 37 1PY -0.23225 -0.00726 -0.11289 0.00284 -0.02080 38 1PZ -0.28694 -0.10966 -0.05532 -0.00172 0.00265 39 15 H 1S 0.01157 0.00407 -0.00153 0.01744 -0.03115 40 16 H 1S -0.00457 0.00212 0.01014 0.01802 -0.02850 41 17 O 1S -0.00788 -0.01127 -0.01181 0.00164 0.00465 42 1PX 0.05727 -0.01712 -0.03574 -0.00860 -0.01690 43 1PY 0.01304 0.00379 0.01385 -0.00244 -0.00808 44 1PZ -0.06027 0.03691 0.06031 -0.00848 -0.00816 45 18 O 1S 0.00464 -0.00047 -0.00135 0.00124 -0.00790 46 1PX -0.01689 0.00867 0.01255 0.04659 0.05726 47 1PY 0.00807 -0.00356 -0.00574 0.00865 -0.01307 48 1PZ -0.00816 0.00948 0.01040 -0.05970 -0.06024 49 19 C 1S 0.01580 -0.00451 -0.01067 0.00769 0.01582 50 1PX -0.01684 0.00520 0.01082 -0.01020 -0.01685 51 1PY 0.02144 0.00423 -0.00184 -0.00568 -0.02147 52 1PZ -0.02113 0.00516 0.01171 -0.01234 -0.02114 53 20 H 1S 0.00750 -0.03476 0.07458 -0.02037 -0.00300 54 21 H 1S -0.00298 0.01148 -0.02921 0.04294 0.00748 55 22 H 1S -0.00682 0.00104 0.00659 -0.00541 -0.00682 56 23 H 1S 0.00997 -0.00588 -0.00791 0.00796 0.00996 11 12 13 14 15 11 1PY 1.07682 12 1PZ -0.00300 0.98121 13 4 C 1S 0.19759 0.42500 1.11711 14 1PX -0.02515 -0.06307 0.00347 1.00855 15 1PY -0.06662 -0.32221 -0.04995 -0.00249 1.00974 16 1PZ -0.28671 -0.56680 0.04972 0.00024 -0.03666 17 5 C 1S -0.01854 0.00990 -0.01460 -0.04835 -0.00194 18 1PX -0.01163 0.00289 0.00723 0.06458 0.00791 19 1PY 0.02819 -0.02391 0.00900 -0.03181 -0.00734 20 1PZ 0.00580 0.00677 -0.00613 -0.06053 -0.00177 21 6 H 1S 0.01526 -0.02538 0.00767 0.02722 0.00135 22 7 C 1S 0.15956 -0.25167 0.00071 0.00235 -0.00210 23 1PX -0.19985 0.33342 0.00862 0.00061 -0.00575 24 1PY -0.00687 0.15772 -0.00047 0.00322 0.00606 25 1PZ 0.15962 -0.19850 -0.00360 0.03169 0.00840 26 8 H 1S -0.01522 0.02215 0.03439 -0.01208 -0.02236 27 9 H 1S -0.82299 0.03270 -0.00847 0.00195 0.00109 28 10 H 1S 0.00707 0.00101 0.03670 -0.00094 0.04563 29 11 C 1S 0.15398 -0.17466 -0.00378 0.00278 0.00001 30 1PX 0.23109 -0.29180 0.00229 -0.01416 -0.00016 31 1PY -0.00734 0.11288 0.00107 -0.00384 0.00422 32 1PZ 0.10975 -0.05527 -0.00952 -0.02832 0.01290 33 12 H 1S -0.00407 -0.00156 0.03631 0.00399 -0.02331 34 13 H 1S -0.00212 0.01014 -0.00523 0.00399 0.00482 35 14 C 1S -0.00990 0.00003 -0.01504 0.05212 -0.00181 36 1PX 0.00926 0.00468 -0.00952 0.07716 -0.00599 37 1PY 0.01903 -0.00853 0.01020 0.03180 -0.00850 38 1PZ 0.00526 0.00203 -0.00412 0.05010 -0.00065 39 15 H 1S 0.01115 -0.01396 0.00603 -0.02745 0.00218 40 16 H 1S 0.01133 -0.01559 0.00284 0.00231 -0.00020 41 17 O 1S 0.00048 -0.00136 -0.00048 -0.00364 -0.00075 42 1PX -0.00868 0.01256 -0.00128 -0.00199 -0.00141 43 1PY -0.00357 0.00575 -0.00073 0.00740 0.00214 44 1PZ -0.00948 0.01040 0.00285 0.00898 0.00193 45 18 O 1S 0.01127 -0.01180 -0.00433 -0.00408 0.00251 46 1PX 0.01714 -0.03574 0.01106 0.01094 -0.00632 47 1PY 0.00379 -0.01385 -0.00739 -0.00340 0.00490 48 1PZ -0.03691 0.06029 0.00053 0.00635 -0.00189 49 19 C 1S 0.00452 -0.01067 -0.00369 -0.01252 -0.00122 50 1PX -0.00521 0.01083 -0.00323 -0.00344 0.00056 51 1PY 0.00422 0.00186 -0.00288 -0.00595 0.00283 52 1PZ -0.00517 0.01172 -0.00683 -0.01156 0.00112 53 20 H 1S -0.01147 -0.02921 0.58498 0.05561 -0.46668 54 21 H 1S 0.03473 0.07459 -0.01736 0.00229 -0.02262 55 22 H 1S -0.00104 0.00660 0.00154 0.00730 0.00234 56 23 H 1S 0.00588 -0.00791 0.00502 0.01602 0.00196 16 17 18 19 20 16 1PZ 1.02372 17 5 C 1S 0.01609 1.12692 18 1PX -0.00731 -0.08368 0.79781 19 1PY -0.00880 -0.01042 -0.05719 0.96712 20 1PZ 0.00828 -0.07568 -0.07170 -0.05638 1.00731 21 6 H 1S -0.00722 0.55292 -0.01507 0.33190 -0.73405 22 7 C 1S 0.00128 0.21197 -0.00329 -0.43926 0.01492 23 1PX -0.02457 -0.00335 0.11540 0.00922 0.01099 24 1PY -0.00592 0.43927 -0.00912 -0.71610 -0.01652 25 1PZ 0.00450 0.01501 0.01098 0.01634 0.09399 26 8 H 1S -0.04837 -0.02657 -0.01426 0.02119 -0.01349 27 9 H 1S 0.00970 0.03699 -0.00200 -0.05773 0.00128 28 10 H 1S -0.00025 -0.00705 0.02403 0.01202 -0.00212 29 11 C 1S 0.00249 -0.01708 0.01341 0.00392 -0.00955 30 1PX 0.01150 -0.01310 0.01202 0.00623 -0.00702 31 1PY -0.00738 -0.00685 0.00352 -0.00494 -0.00991 32 1PZ 0.01370 -0.00754 0.01002 0.00628 -0.00413 33 12 H 1S -0.04987 0.00355 -0.00670 -0.00034 0.00315 34 13 H 1S 0.00912 0.00282 -0.00462 -0.00342 -0.00170 35 14 C 1S 0.00783 -0.01698 -0.01300 -0.01105 -0.00221 36 1PX -0.00115 -0.02671 -0.02091 -0.02636 -0.03497 37 1PY -0.01719 -0.00798 -0.00015 -0.00065 0.00044 38 1PZ -0.00338 0.01140 -0.00219 0.00753 0.00011 39 15 H 1S -0.00036 -0.01210 0.00369 -0.00684 -0.01330 40 16 H 1S -0.00325 0.04259 -0.03065 0.02268 0.03586 41 17 O 1S 0.00003 0.07525 0.25636 0.07759 0.11951 42 1PX 0.00120 -0.35314 -0.59495 -0.21682 -0.34073 43 1PY 0.00220 -0.12716 -0.26850 0.08492 -0.11640 44 1PZ -0.00187 -0.10563 -0.27168 -0.04554 0.01679 45 18 O 1S 0.00544 0.01272 -0.02928 -0.03572 -0.01698 46 1PX -0.01369 -0.00414 -0.02963 -0.03617 -0.00804 47 1PY 0.01072 -0.06426 -0.02051 0.06507 -0.01044 48 1PZ -0.00515 0.00057 -0.04257 -0.04053 -0.02138 49 19 C 1S -0.00237 0.01530 0.04024 0.04978 0.01197 50 1PX 0.00509 0.00760 0.01521 -0.02024 0.01283 51 1PY 0.00461 0.04111 -0.05265 -0.03126 -0.04634 52 1PZ -0.00017 -0.00297 -0.00017 -0.03292 0.00263 53 20 H 1S 0.63270 0.00569 -0.00231 -0.00116 0.00265 54 21 H 1S 0.00221 0.02062 -0.02997 0.01140 0.02242 55 22 H 1S 0.00126 0.04070 0.06395 0.01295 0.03788 56 23 H 1S 0.00174 0.00755 0.02385 -0.00262 0.00569 21 22 23 24 25 21 6 H 1S 0.86264 22 7 C 1S -0.02658 1.12693 23 1PX -0.01427 -0.08367 0.79783 24 1PY -0.02118 0.01042 0.05718 0.96711 25 1PZ -0.01350 -0.07571 -0.07175 0.05638 1.00728 26 8 H 1S -0.00711 0.55294 -0.01484 -0.33173 -0.73412 27 9 H 1S -0.00684 -0.00704 0.02402 -0.01201 -0.00211 28 10 H 1S -0.00074 0.03699 -0.00201 0.05773 0.00130 29 11 C 1S 0.00248 -0.01698 -0.01299 0.01105 -0.00221 30 1PX 0.00205 -0.02671 -0.02090 0.02636 -0.03496 31 1PY 0.00125 0.00797 0.00015 -0.00064 -0.00043 32 1PZ 0.00325 0.01141 -0.00219 -0.00753 0.00010 33 12 H 1S -0.00138 -0.01211 0.00370 0.00685 -0.01332 34 13 H 1S 0.00508 0.04259 -0.03066 -0.02269 0.03585 35 14 C 1S -0.00430 -0.01707 0.01341 -0.00392 -0.00954 36 1PX 0.00126 -0.01310 0.01203 -0.00622 -0.00701 37 1PY -0.00214 0.00685 -0.00352 -0.00493 0.00989 38 1PZ -0.00387 -0.00753 0.01002 -0.00627 -0.00412 39 15 H 1S 0.01607 0.00355 -0.00670 0.00034 0.00314 40 16 H 1S 0.00102 0.00282 -0.00461 0.00342 -0.00170 41 17 O 1S -0.01081 0.01271 -0.02928 0.03571 -0.01697 42 1PX -0.01143 -0.00415 -0.02964 0.03616 -0.00805 43 1PY 0.04125 0.06428 0.02050 0.06508 0.01047 44 1PZ 0.04626 0.00058 -0.04260 0.04056 -0.02140 45 18 O 1S 0.01631 0.07526 0.25634 -0.07759 0.11957 46 1PX -0.03122 -0.35309 -0.59481 0.21677 -0.34082 47 1PY 0.02317 0.12717 0.26848 0.08492 0.11647 48 1PZ 0.00573 -0.10573 -0.27185 0.04560 0.01661 49 19 C 1S 0.03718 0.01530 0.04025 -0.04977 0.01198 50 1PX -0.03498 0.00760 0.01520 0.02023 0.01284 51 1PY 0.06839 -0.04110 0.05267 -0.03127 0.04632 52 1PZ -0.02867 -0.00297 -0.00018 0.03291 0.00262 53 20 H 1S 0.00643 0.02063 -0.02999 -0.01141 0.02241 54 21 H 1S -0.00859 0.00567 -0.00229 0.00116 0.00263 55 22 H 1S 0.00065 0.04070 0.06394 -0.01295 0.03790 56 23 H 1S -0.00772 0.00756 0.02387 0.00261 0.00570 26 27 28 29 30 26 8 H 1S 0.86265 27 9 H 1S -0.00074 0.85898 28 10 H 1S -0.00684 0.00534 0.85898 29 11 C 1S -0.00429 -0.01239 0.03362 1.09421 30 1PX 0.00128 -0.01338 0.00456 -0.03134 1.05194 31 1PY 0.00214 -0.00203 0.05858 -0.02653 0.02824 32 1PZ -0.00385 -0.00733 0.00144 -0.01713 -0.05545 33 12 H 1S 0.01607 -0.00032 -0.00524 0.51428 -0.05703 34 13 H 1S 0.00102 -0.00319 -0.00481 0.51043 -0.64692 35 14 C 1S 0.00248 0.03362 -0.01238 0.20317 0.02252 36 1PX 0.00204 0.00457 -0.01337 0.02259 0.09061 37 1PY -0.00125 -0.05858 0.00203 -0.43883 -0.00467 38 1PZ 0.00325 0.00141 -0.00732 0.01045 0.01576 39 15 H 1S -0.00138 -0.00525 -0.00033 -0.00844 -0.01087 40 16 H 1S 0.00508 -0.00480 -0.00318 -0.00414 -0.00079 41 17 O 1S 0.01630 0.00284 -0.00342 -0.00157 -0.00362 42 1PX -0.03120 0.00697 0.00918 -0.00903 -0.00761 43 1PY -0.02317 0.00693 0.00227 -0.00179 -0.00008 44 1PZ 0.00575 0.00634 0.00631 -0.00285 -0.00492 45 18 O 1S -0.01080 -0.00342 0.00284 0.01245 0.02234 46 1PX -0.01144 0.00917 0.00696 -0.03794 -0.06184 47 1PY -0.04125 -0.00226 -0.00693 0.01201 0.02220 48 1PZ 0.04630 0.00631 0.00633 -0.00211 0.00144 49 19 C 1S 0.03716 -0.00320 -0.00320 -0.00023 -0.00156 50 1PX -0.03497 0.00152 0.00152 0.00406 0.00702 51 1PY -0.06837 -0.00707 0.00707 0.00805 0.01687 52 1PZ -0.02865 0.00268 0.00268 0.00240 0.00565 53 20 H 1S -0.00859 -0.01155 -0.01154 0.01891 0.03318 54 21 H 1S 0.00644 -0.01154 -0.01155 0.00672 0.00491 55 22 H 1S 0.00065 -0.00124 -0.00124 0.00612 0.00946 56 23 H 1S -0.00773 0.00072 0.00072 0.00073 0.00038 31 32 33 34 35 31 1PY 1.00223 32 1PZ 0.00961 1.12276 33 12 H 1S -0.28011 -0.79106 0.86785 34 13 H 1S -0.27347 0.46536 0.02005 0.85862 35 14 C 1S 0.43882 0.01066 -0.00842 -0.00415 1.09421 36 1PX 0.00479 0.01576 -0.01086 -0.00080 -0.03135 37 1PY -0.74904 -0.00008 0.00969 0.00394 0.02654 38 1PZ -0.00032 0.07097 0.00273 -0.00735 -0.01713 39 15 H 1S -0.00970 0.00272 -0.02206 0.03903 0.51431 40 16 H 1S -0.00394 -0.00735 0.03905 -0.02283 0.51041 41 17 O 1S 0.00130 -0.00184 0.00127 0.00207 0.01245 42 1PX -0.00259 -0.00155 -0.00385 -0.00101 -0.03794 43 1PY -0.00118 -0.00007 -0.00122 -0.00107 -0.01201 44 1PZ 0.00268 -0.00038 -0.00100 0.00139 -0.00211 45 18 O 1S -0.00580 0.00406 0.00180 -0.00503 -0.00157 46 1PX 0.02066 -0.01704 -0.00825 0.01971 -0.00902 47 1PY -0.00773 0.00286 0.00240 -0.00679 0.00179 48 1PZ -0.00085 0.00269 0.00079 -0.00495 -0.00285 49 19 C 1S 0.00085 0.00075 0.00003 0.00120 -0.00023 50 1PX -0.00228 0.00088 0.00116 -0.00289 0.00406 51 1PY -0.00418 0.00241 0.00056 -0.00676 -0.00805 52 1PZ -0.00172 0.00003 0.00109 -0.00294 0.00240 53 20 H 1S -0.01074 0.01580 -0.00705 0.00595 0.00669 54 21 H 1S 0.00367 0.00138 0.00613 0.00119 0.01892 55 22 H 1S -0.00283 0.00261 0.00161 -0.00248 0.00612 56 23 H 1S -0.00054 0.00012 -0.00026 0.00102 0.00073 36 37 38 39 40 36 1PX 1.05194 37 1PY -0.02820 1.00222 38 1PZ -0.05545 -0.00966 1.12277 39 15 H 1S -0.05731 0.28050 -0.79088 0.86785 40 16 H 1S -0.64682 0.27314 0.46571 0.02004 0.85862 41 17 O 1S 0.02234 0.00579 0.00406 0.00179 -0.00503 42 1PX -0.06185 -0.02065 -0.01704 -0.00824 0.01971 43 1PY -0.02220 -0.00773 -0.00286 -0.00240 0.00679 44 1PZ 0.00146 0.00085 0.00268 0.00079 -0.00495 45 18 O 1S -0.00362 -0.00130 -0.00184 0.00127 0.00207 46 1PX -0.00761 0.00259 -0.00155 -0.00385 -0.00101 47 1PY 0.00008 -0.00118 0.00007 0.00122 0.00107 48 1PZ -0.00492 -0.00268 -0.00039 -0.00100 0.00139 49 19 C 1S -0.00156 -0.00085 0.00075 0.00003 0.00119 50 1PX 0.00701 0.00228 0.00088 0.00116 -0.00289 51 1PY -0.01686 -0.00418 -0.00240 -0.00056 0.00675 52 1PZ 0.00565 0.00172 0.00002 0.00109 -0.00294 53 20 H 1S 0.00489 -0.00367 0.00136 0.00614 0.00118 54 21 H 1S 0.03319 0.01074 0.01579 -0.00705 0.00596 55 22 H 1S 0.00945 0.00283 0.00261 0.00161 -0.00248 56 23 H 1S 0.00038 0.00054 0.00012 -0.00026 0.00102 41 42 43 44 45 41 17 O 1S 1.85960 42 1PX 0.11477 1.39063 43 1PY 0.23631 -0.01178 1.44228 44 1PZ -0.02703 -0.25866 0.14679 1.79127 45 18 O 1S 0.02500 0.03115 0.01137 0.04781 1.85957 46 1PX 0.03115 -0.04419 -0.01273 0.00687 0.11472 47 1PY -0.01138 0.01273 0.16968 0.02620 -0.23635 48 1PZ 0.04779 0.00685 -0.02623 0.03182 -0.02697 49 19 C 1S 0.06676 0.13996 -0.34205 0.14616 0.06677 50 1PX -0.11627 -0.01913 0.36791 -0.14313 -0.11629 51 1PY 0.24602 0.25614 -0.43615 0.34756 -0.24608 52 1PZ -0.11302 -0.12872 0.36010 -0.03328 -0.11301 53 20 H 1S -0.00029 0.00046 0.00049 -0.00072 0.00249 54 21 H 1S 0.00249 -0.00145 -0.00347 -0.00466 -0.00029 55 22 H 1S -0.00684 -0.01400 0.04630 0.04666 -0.00683 56 23 H 1S 0.01155 0.04190 0.02942 -0.09190 0.01154 46 47 48 49 50 46 1PX 1.39075 47 1PY 0.01175 1.44222 48 1PZ -0.25877 -0.14668 1.79124 49 19 C 1S 0.13998 0.34209 0.14613 1.12093 50 1PX -0.01913 -0.36795 -0.14309 0.09801 0.98443 51 1PY -0.25617 -0.43618 -0.34748 0.00001 0.00000 52 1PZ -0.12870 -0.36007 -0.03318 0.10111 -0.10767 53 20 H 1S -0.00146 0.00347 -0.00466 -0.00021 -0.00185 54 21 H 1S 0.00047 -0.00050 -0.00072 -0.00021 -0.00185 55 22 H 1S -0.01403 -0.04629 0.04669 0.55525 0.77189 56 23 H 1S 0.04193 -0.02943 -0.09191 0.56517 -0.19432 51 52 53 54 55 51 1PY 0.68532 52 1PZ 0.00002 0.98257 53 20 H 1S 0.00029 -0.00281 0.85461 54 21 H 1S -0.00030 -0.00281 -0.00668 0.85460 55 22 H 1S -0.00001 -0.22458 0.00020 0.00020 0.86580 56 23 H 1S 0.00005 0.77548 0.00728 0.00728 -0.05426 56 56 23 H 1S 0.88408 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11711 2 1PX 0.00000 1.00857 3 1PY 0.00000 0.00000 1.00972 4 1PZ 0.00000 0.00000 0.00000 1.02374 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09988 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96463 7 1PY 0.00000 1.07682 8 1PZ 0.00000 0.00000 0.98120 9 3 C 1S 0.00000 0.00000 0.00000 1.09988 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96462 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07682 12 1PZ 0.00000 0.98121 13 4 C 1S 0.00000 0.00000 1.11711 14 1PX 0.00000 0.00000 0.00000 1.00855 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00974 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02372 17 5 C 1S 0.00000 1.12692 18 1PX 0.00000 0.00000 0.79781 19 1PY 0.00000 0.00000 0.00000 0.96712 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00731 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.86264 22 7 C 1S 0.00000 1.12693 23 1PX 0.00000 0.00000 0.79783 24 1PY 0.00000 0.00000 0.00000 0.96711 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.00728 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86265 27 9 H 1S 0.00000 0.85898 28 10 H 1S 0.00000 0.00000 0.85898 29 11 C 1S 0.00000 0.00000 0.00000 1.09421 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05194 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.00223 32 1PZ 0.00000 1.12276 33 12 H 1S 0.00000 0.00000 0.86785 34 13 H 1S 0.00000 0.00000 0.00000 0.85862 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.09421 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.05194 37 1PY 0.00000 1.00222 38 1PZ 0.00000 0.00000 1.12277 39 15 H 1S 0.00000 0.00000 0.00000 0.86785 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.85960 42 1PX 0.00000 1.39063 43 1PY 0.00000 0.00000 1.44228 44 1PZ 0.00000 0.00000 0.00000 1.79127 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85957 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.39075 47 1PY 0.00000 1.44222 48 1PZ 0.00000 0.00000 1.79124 49 19 C 1S 0.00000 0.00000 0.00000 1.12093 50 1PX 0.00000 0.00000 0.00000 0.00000 0.98443 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 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68532 52 1PZ 0.00000 0.98257 53 20 H 1S 0.00000 0.00000 0.85461 54 21 H 1S 0.00000 0.00000 0.00000 0.85460 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86580 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.88408 Gross orbital populations: 1 1 1 C 1S 1.11711 2 1PX 1.00857 3 1PY 1.00972 4 1PZ 1.02374 5 2 C 1S 1.09988 6 1PX 0.96463 7 1PY 1.07682 8 1PZ 0.98120 9 3 C 1S 1.09988 10 1PX 0.96462 11 1PY 1.07682 12 1PZ 0.98121 13 4 C 1S 1.11711 14 1PX 1.00855 15 1PY 1.00974 16 1PZ 1.02372 17 5 C 1S 1.12692 18 1PX 0.79781 19 1PY 0.96712 20 1PZ 1.00731 21 6 H 1S 0.86264 22 7 C 1S 1.12693 23 1PX 0.79783 24 1PY 0.96711 25 1PZ 1.00728 26 8 H 1S 0.86265 27 9 H 1S 0.85898 28 10 H 1S 0.85898 29 11 C 1S 1.09421 30 1PX 1.05194 31 1PY 1.00223 32 1PZ 1.12276 33 12 H 1S 0.86785 34 13 H 1S 0.85862 35 14 C 1S 1.09421 36 1PX 1.05194 37 1PY 1.00222 38 1PZ 1.12277 39 15 H 1S 0.86785 40 16 H 1S 0.85862 41 17 O 1S 1.85960 42 1PX 1.39063 43 1PY 1.44228 44 1PZ 1.79127 45 18 O 1S 1.85957 46 1PX 1.39075 47 1PY 1.44222 48 1PZ 1.79124 49 19 C 1S 1.12093 50 1PX 0.98443 51 1PY 0.68532 52 1PZ 0.98257 53 20 H 1S 0.85461 54 21 H 1S 0.85460 55 22 H 1S 0.86580 56 23 H 1S 0.88408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122528 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159110 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899165 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862644 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 3.899153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858980 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271136 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867855 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 C 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 H 0.858623 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271137 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867855 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858617 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483781 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483784 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773251 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854606 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854604 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865801 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884078 Mulliken charges: 1 1 C -0.159148 2 C -0.122528 3 C -0.122515 4 C -0.159110 5 C 0.100835 6 H 0.137356 7 C 0.100847 8 H 0.137348 9 H 0.141020 10 H 0.141021 11 C -0.271136 12 H 0.132145 13 H 0.141377 14 C -0.271137 15 H 0.132145 16 H 0.141383 17 O -0.483781 18 O -0.483784 19 C 0.226749 20 H 0.145394 21 H 0.145396 22 H 0.134199 23 H 0.115922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013751 2 C 0.018493 3 C 0.018505 4 C -0.013716 5 C 0.238191 7 C 0.238195 11 C 0.002386 14 C 0.002391 17 O -0.483781 18 O -0.483784 19 C 0.476870 APT charges: 1 1 C -0.180181 2 C -0.121338 3 C -0.121287 4 C -0.180136 5 C 0.267687 6 H 0.093303 7 C 0.267676 8 H 0.093276 9 H 0.125613 10 H 0.125609 11 C -0.278378 12 H 0.128519 13 H 0.137275 14 C -0.278374 15 H 0.128516 16 H 0.137284 17 O -0.648399 18 O -0.648421 19 C 0.472470 20 H 0.162863 21 H 0.162867 22 H 0.108916 23 H 0.044613 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017314 2 C 0.004271 3 C 0.004326 4 C -0.017273 5 C 0.360990 7 C 0.360951 11 C -0.012584 14 C -0.012573 17 O -0.648399 18 O -0.648421 19 C 0.625999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2772 Y= -0.0001 Z= -0.0388 Tot= 2.2775 N-N= 3.880072803228D+02 E-N=-6.996137095082D+02 KE=-3.767556477936D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160989 -1.095783 2 O -1.105687 -1.061066 3 O -1.044085 -0.880839 4 O -0.965222 -0.968734 5 O -0.960571 -0.977930 6 O -0.952169 -0.970652 7 O -0.857392 -0.813769 8 O -0.802448 -0.762406 9 O -0.776084 -0.784088 10 O -0.764504 -0.803378 11 O -0.664104 -0.665821 12 O -0.639246 -0.620203 13 O -0.637747 -0.600764 14 O -0.617105 -0.571907 15 O -0.586922 -0.570457 16 O -0.558302 -0.553486 17 O -0.538693 -0.535952 18 O -0.519206 -0.512640 19 O -0.515020 -0.473549 20 O -0.509305 -0.489418 21 O -0.488192 -0.484642 22 O -0.485472 -0.504054 23 O -0.472077 -0.407812 24 O -0.469561 -0.454714 25 O -0.442204 -0.413097 26 O -0.418459 -0.423958 27 O -0.415924 -0.435075 28 O -0.380716 -0.365234 29 O -0.378939 -0.316832 30 O -0.350356 -0.319523 31 V 0.037002 -0.293508 32 V 0.061581 -0.199068 33 V 0.081784 -0.167030 34 V 0.113652 -0.178251 35 V 0.122853 -0.229346 36 V 0.125998 -0.214182 37 V 0.132971 -0.196109 38 V 0.135837 -0.212107 39 V 0.141722 -0.219122 40 V 0.148330 -0.205011 41 V 0.154990 -0.244271 42 V 0.164982 -0.120083 43 V 0.171545 -0.229240 44 V 0.190368 -0.272763 45 V 0.191207 -0.275391 46 V 0.195696 -0.269783 47 V 0.200287 -0.243825 48 V 0.203332 -0.252128 49 V 0.208807 -0.260443 50 V 0.209811 -0.273666 51 V 0.212798 -0.248341 52 V 0.224451 -0.266561 53 V 0.224945 -0.245840 54 V 0.227039 -0.257689 55 V 0.227432 -0.255494 56 V 0.230127 -0.230171 Total kinetic energy from orbitals=-3.767556477936D+01 Exact polarizability: 67.215 -0.012 75.398 4.154 0.002 58.129 Approx polarizability: 46.592 -0.011 61.822 5.053 0.002 43.065 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 --- -0.1395 -0.0242 -0.0031 4.0836 4.2985 5.5746 Low frequencies --- 101.5621 185.2576 224.1568 Diagonal vibrational polarizability: 11.8085096 6.1831118 12.3617911 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 -- 101.5621 185.2576 224.1568 Red. masses -- 4.5746 2.6003 1.8994 Frc consts -- 0.0278 0.0526 0.0562 IR Inten -- 0.3377 7.1239 0.0624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 2 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 3 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 4 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 5 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 6 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 7 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 8 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 9 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 10 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 11 6 0.00 -0.08 0.11 -0.02 0.00 0.06 -0.08 0.01 0.14 12 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 13 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 14 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 15 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 16 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 17 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 0.04 0.02 -0.04 18 8 0.03 -0.02 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 19 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 20 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 21 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 4 5 6 A A A Frequencies -- 239.0762 317.5722 352.4890 Red. masses -- 4.0424 4.6102 2.7529 Frc consts -- 0.1361 0.2739 0.2015 IR Inten -- 13.7892 0.7956 1.9301 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.11 -0.05 0.06 0.03 0.13 0.00 0.07 2 6 -0.03 0.00 -0.10 -0.07 0.04 0.03 -0.03 0.00 0.09 3 6 -0.03 0.00 -0.10 0.07 0.04 -0.03 -0.03 0.00 0.09 4 6 0.17 0.00 -0.11 0.05 0.06 -0.03 0.13 0.00 0.07 5 6 0.00 0.00 -0.05 0.05 0.19 0.06 -0.08 0.01 0.03 6 1 0.13 0.01 -0.04 0.03 0.31 0.11 -0.12 0.00 0.03 7 6 0.00 0.00 -0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 8 1 0.13 -0.01 -0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 9 1 -0.04 0.00 -0.11 0.26 0.04 -0.02 -0.06 0.00 0.13 10 1 -0.04 0.00 -0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 11 6 -0.07 0.00 0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 12 1 -0.17 0.00 0.03 0.12 -0.12 -0.07 0.33 0.01 -0.18 13 1 -0.02 0.00 0.10 0.05 -0.26 -0.10 -0.04 -0.01 -0.36 14 6 -0.07 0.00 0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 15 1 -0.17 0.00 0.03 -0.12 -0.12 0.07 0.33 -0.01 -0.18 16 1 -0.02 0.00 0.11 -0.05 -0.26 0.10 -0.04 0.01 -0.36 17 8 -0.11 0.03 0.21 0.20 -0.05 -0.12 -0.08 0.00 -0.01 18 8 -0.11 -0.03 0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 19 6 0.07 0.00 -0.04 0.00 -0.11 0.00 -0.08 0.00 -0.02 20 1 0.36 0.00 -0.13 0.12 0.04 -0.04 0.33 0.00 0.06 21 1 0.36 0.00 -0.13 -0.12 0.04 0.04 0.33 0.00 0.06 22 1 -0.01 0.00 -0.38 0.00 -0.31 0.00 -0.09 0.00 -0.03 23 1 0.43 0.00 0.03 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 375.9142 457.2999 527.6842 Red. masses -- 3.3031 4.1007 3.5180 Frc consts -- 0.2750 0.5053 0.5772 IR Inten -- 0.3361 3.0962 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 2 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 3 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 5 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 6 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 7 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 8 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 9 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 10 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 11 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 12 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 13 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 14 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 15 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 16 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 17 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 18 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 19 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 20 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 21 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 22 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.1885 621.6101 689.9408 Red. masses -- 4.2532 6.6810 6.7907 Frc consts -- 0.8699 1.5210 1.9045 IR Inten -- 0.1710 2.2293 0.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 2 6 -0.15 0.01 -0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 3 6 0.15 0.01 0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 4 6 -0.08 -0.14 0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 5 6 -0.05 0.09 -0.04 -0.09 0.05 0.19 0.13 0.07 0.10 6 1 0.00 0.11 -0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 7 6 0.05 0.09 0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 8 1 0.00 0.11 0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 9 1 0.17 0.01 -0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 10 1 -0.17 0.01 0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 11 6 0.17 0.13 0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 12 1 0.24 0.06 0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 13 1 0.21 0.06 0.11 0.08 0.09 0.08 0.01 0.02 0.06 14 6 -0.17 0.13 -0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 15 1 -0.24 0.06 -0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 16 1 -0.21 0.06 -0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 17 8 -0.01 -0.06 -0.03 -0.01 -0.01 -0.02 0.05 0.36 0.01 18 8 0.01 -0.06 0.03 -0.01 0.01 -0.02 0.05 -0.36 0.01 19 6 0.00 -0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 20 1 -0.36 -0.06 0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 21 1 0.36 -0.06 -0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 22 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.11 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 -0.60 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8236 786.9887 834.7397 Red. masses -- 5.4717 1.2792 1.4776 Frc consts -- 1.8319 0.4668 0.6066 IR Inten -- 0.5997 21.4322 55.5248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 0.12 0.00 -0.01 2 6 0.09 0.12 -0.02 -0.01 0.02 0.01 0.02 -0.01 -0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 0.02 0.01 -0.01 4 6 0.02 -0.06 0.06 0.02 0.00 -0.03 0.12 0.00 -0.01 5 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 -0.02 0.00 0.06 6 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 -0.03 -0.07 0.02 7 6 0.05 0.20 0.19 0.01 -0.01 -0.03 -0.02 0.00 0.06 8 1 0.04 0.16 0.21 0.04 -0.03 -0.02 -0.03 0.07 0.02 9 1 0.04 0.11 -0.15 0.00 -0.02 -0.01 -0.06 0.01 -0.01 10 1 -0.04 0.11 0.15 0.00 0.02 -0.01 -0.06 -0.01 -0.01 11 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 -0.03 0.01 -0.04 12 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 -0.08 -0.09 0.00 13 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 0.04 0.04 14 6 0.14 -0.08 0.04 -0.05 0.00 0.08 -0.03 -0.01 -0.04 15 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 -0.08 0.09 0.00 16 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 -0.04 0.04 17 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.01 18 8 0.17 -0.12 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.01 19 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.27 -0.07 0.02 -0.16 0.03 0.01 -0.67 -0.01 0.06 21 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 -0.67 0.01 0.06 22 1 0.00 0.32 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.4362 912.2268 924.6455 Red. masses -- 2.9513 2.4802 3.2055 Frc consts -- 1.3880 1.2160 1.6147 IR Inten -- 31.2794 17.3453 12.7452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 2 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 3 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 4 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 5 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 6 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 7 6 0.03 -0.02 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 8 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 9 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 10 1 0.00 0.04 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 11 6 -0.09 -0.01 0.02 0.01 0.01 0.03 0.00 -0.06 -0.03 12 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 13 1 -0.25 0.04 -0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 14 6 0.09 -0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 0.03 15 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 16 1 0.25 0.04 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 17 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 18 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 19 6 0.00 0.11 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 20 1 -0.07 0.12 0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 21 1 0.07 0.12 -0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 22 1 0.00 0.32 0.00 -0.05 0.00 -0.06 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.5765 965.6198 966.0919 Red. masses -- 1.5861 2.2659 1.8375 Frc consts -- 0.8516 1.2448 1.0104 IR Inten -- 5.6188 0.9936 0.4683 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.07 0.00 0.00 -0.02 0.10 -0.01 0.08 2 6 0.00 -0.02 0.01 -0.06 -0.08 -0.04 0.03 0.05 -0.02 3 6 0.00 -0.02 -0.01 -0.06 0.08 -0.04 -0.03 0.04 0.02 4 6 -0.12 0.00 0.07 -0.01 0.00 -0.02 -0.09 -0.01 -0.08 5 6 0.00 0.00 0.02 0.03 0.06 0.03 0.01 -0.01 0.01 6 1 0.02 0.06 0.05 0.05 0.11 0.05 0.09 -0.01 0.00 7 6 0.00 0.00 -0.02 0.03 -0.06 0.03 -0.01 0.00 -0.01 8 1 -0.02 0.06 -0.05 0.04 -0.11 0.05 -0.09 -0.01 0.00 9 1 0.02 -0.01 0.01 -0.54 0.06 -0.13 0.00 0.03 0.01 10 1 -0.02 -0.01 -0.01 -0.54 -0.06 -0.13 0.02 0.03 0.00 11 6 0.03 0.00 -0.07 0.11 0.14 0.07 0.03 0.00 0.12 12 1 -0.26 0.03 -0.02 0.08 0.18 0.02 0.41 -0.11 0.08 13 1 0.16 0.01 0.17 0.08 0.11 0.04 -0.11 -0.04 -0.16 14 6 -0.03 0.00 0.07 0.11 -0.14 0.06 -0.04 0.00 -0.12 15 1 0.26 0.03 0.02 0.07 -0.19 0.02 -0.41 -0.11 -0.08 16 1 -0.16 0.01 -0.17 0.08 -0.11 0.04 0.11 -0.04 0.16 17 8 0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.03 0.01 18 8 -0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.03 -0.01 19 6 0.00 0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 20 1 0.57 0.10 0.07 -0.05 -0.09 -0.09 0.33 -0.19 -0.24 21 1 -0.57 0.10 -0.07 -0.07 0.08 -0.08 -0.33 -0.19 0.25 22 1 0.00 0.06 0.00 -0.09 0.01 -0.22 0.00 0.19 0.00 23 1 0.00 -0.03 0.00 0.14 0.00 0.04 0.00 -0.07 0.00 22 23 24 A A A Frequencies -- 988.2672 1000.1210 1034.6206 Red. masses -- 1.8859 1.7102 2.0055 Frc consts -- 1.0852 1.0079 1.2648 IR Inten -- 42.1157 14.3943 3.5170 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 -0.01 0.00 0.00 0.01 0.02 0.15 2 6 0.00 -0.02 0.00 0.04 0.01 0.01 -0.02 0.11 -0.07 3 6 0.00 -0.02 0.00 0.04 -0.01 0.01 -0.02 -0.11 -0.07 4 6 -0.05 0.01 0.02 -0.01 0.00 0.00 0.01 -0.02 0.15 5 6 -0.07 0.01 0.03 0.05 0.05 0.02 0.00 -0.02 -0.04 6 1 -0.35 -0.05 0.01 0.04 0.02 0.01 0.14 -0.40 -0.22 7 6 0.07 0.01 -0.03 0.05 -0.05 0.02 0.00 0.02 -0.04 8 1 0.35 -0.05 -0.01 0.04 -0.02 0.01 0.14 0.40 -0.22 9 1 0.04 -0.02 -0.03 0.08 -0.01 0.10 -0.13 -0.10 -0.29 10 1 -0.04 -0.02 0.03 0.08 0.01 0.10 -0.13 0.10 -0.29 11 6 -0.04 0.00 0.05 -0.05 -0.04 -0.02 0.00 0.02 -0.01 12 1 0.16 0.02 0.01 -0.03 -0.04 -0.01 -0.16 0.23 -0.08 13 1 -0.17 0.05 -0.14 0.00 -0.09 0.00 0.01 -0.03 -0.03 14 6 0.04 0.00 -0.05 -0.05 0.04 -0.02 0.00 -0.02 -0.01 15 1 -0.16 0.02 -0.01 -0.03 0.04 -0.01 -0.16 -0.23 -0.08 16 1 0.17 0.05 0.14 0.00 0.09 0.00 0.01 0.03 -0.03 17 8 -0.03 0.08 -0.01 0.01 -0.01 -0.04 0.01 0.02 -0.01 18 8 0.03 0.08 0.01 0.01 0.01 -0.04 0.01 -0.02 -0.01 19 6 0.00 -0.18 0.00 -0.16 0.00 0.10 0.01 0.00 0.04 20 1 0.20 0.06 0.04 0.05 0.03 0.02 0.00 -0.13 0.07 21 1 -0.20 0.06 -0.04 0.05 -0.03 0.02 0.00 0.13 0.07 22 1 0.00 -0.61 0.00 -0.30 0.00 -0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 0.53 0.00 0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.6373 1061.9134 1067.7399 Red. masses -- 2.2865 1.6465 1.3007 Frc consts -- 1.4843 1.0939 0.8737 IR Inten -- 2.2665 2.8627 4.7380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.00 -0.01 0.01 -0.01 2 6 -0.06 -0.02 0.04 0.09 0.01 0.00 0.05 -0.01 0.01 3 6 -0.06 0.02 0.04 -0.09 0.01 0.00 -0.05 -0.01 -0.01 4 6 0.00 0.00 -0.05 0.01 0.00 0.01 0.01 0.01 0.01 5 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 -0.05 0.01 0.00 6 1 -0.28 -0.25 -0.12 0.00 0.24 0.12 -0.25 -0.03 -0.01 7 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 0.05 0.01 0.00 8 1 -0.28 0.25 -0.12 0.00 0.24 -0.12 0.25 -0.03 0.01 9 1 0.03 0.02 -0.04 -0.44 0.00 0.04 -0.28 -0.01 -0.06 10 1 0.03 -0.02 -0.04 0.44 0.00 -0.04 0.28 -0.01 0.06 11 6 0.03 0.03 0.03 0.09 -0.02 0.00 0.04 -0.01 0.01 12 1 0.16 -0.20 0.10 0.02 -0.18 0.06 0.04 -0.10 0.04 13 1 -0.16 0.30 -0.06 0.16 -0.07 0.10 0.04 -0.02 0.03 14 6 0.03 -0.03 0.03 -0.09 -0.02 0.00 -0.04 -0.01 -0.01 15 1 0.16 0.20 0.10 -0.02 -0.18 -0.06 -0.04 -0.10 -0.04 16 1 -0.16 -0.30 -0.06 -0.16 -0.07 -0.10 -0.04 -0.02 -0.03 17 8 0.01 0.10 -0.03 -0.06 0.00 -0.01 0.03 0.04 -0.02 18 8 0.01 -0.10 -0.03 0.06 0.00 0.01 -0.03 0.04 0.02 19 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 -0.07 0.00 20 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 -0.02 0.06 0.05 21 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 0.02 0.06 -0.05 22 1 0.00 0.00 -0.13 0.00 -0.19 0.00 0.00 0.42 0.00 23 1 0.35 0.00 0.18 0.00 0.45 0.00 0.00 -0.68 0.00 28 29 30 A A A Frequencies -- 1081.5129 1086.4804 1108.8646 Red. masses -- 2.9813 1.5291 1.5223 Frc consts -- 2.0545 1.0635 1.1028 IR Inten -- 13.9231 14.2851 40.5062 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.03 2 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 -0.07 0.01 -0.03 3 6 0.03 0.01 0.02 -0.02 -0.02 0.02 -0.07 -0.01 -0.03 4 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 5 6 0.19 0.01 0.10 0.09 -0.04 0.01 -0.05 -0.05 0.01 6 1 0.07 -0.25 -0.05 0.24 -0.16 -0.06 0.04 0.38 0.19 7 6 -0.19 0.01 -0.10 0.09 0.04 0.01 -0.05 0.05 0.01 8 1 -0.07 -0.25 0.05 0.24 0.16 -0.06 0.04 -0.38 0.20 9 1 0.30 0.01 0.23 0.01 -0.02 -0.19 0.30 -0.02 -0.30 10 1 -0.30 0.01 -0.22 0.01 0.02 -0.19 0.30 0.02 -0.30 11 6 0.00 0.02 -0.01 -0.02 0.02 0.02 0.05 -0.04 0.02 12 1 -0.05 0.09 -0.03 0.20 -0.29 0.11 0.00 0.01 0.00 13 1 0.03 0.01 0.02 -0.24 0.32 -0.11 -0.08 0.14 -0.04 14 6 0.00 0.02 0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 15 1 0.04 0.08 0.03 0.20 0.29 0.11 0.00 -0.01 0.00 16 1 -0.02 0.01 -0.02 -0.24 -0.32 -0.11 -0.08 -0.14 -0.04 17 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 0.06 0.01 0.01 18 8 0.09 0.06 0.08 -0.02 0.06 0.01 0.06 -0.01 0.01 19 6 0.00 -0.18 0.00 -0.08 0.00 -0.09 -0.07 0.00 -0.02 20 1 0.02 -0.12 -0.09 0.01 0.12 0.09 -0.08 -0.22 -0.13 21 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 -0.08 0.22 -0.13 22 1 0.00 0.56 0.00 -0.06 0.00 -0.05 -0.07 0.00 -0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2255 1115.5395 1144.4165 Red. masses -- 1.3561 1.3129 1.1292 Frc consts -- 0.9938 0.9626 0.8713 IR Inten -- 0.6490 0.9093 0.3474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 2 6 0.05 0.03 0.04 0.01 -0.01 0.05 0.01 -0.01 0.03 3 6 0.05 -0.03 0.04 -0.01 0.00 -0.05 -0.01 -0.01 -0.03 4 6 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 0.02 0.01 5 6 0.01 -0.04 -0.01 0.04 -0.01 -0.01 0.04 0.00 0.01 6 1 -0.16 0.25 0.13 0.03 -0.09 -0.04 0.04 -0.19 -0.07 7 6 0.01 0.04 0.00 -0.04 -0.01 0.01 -0.04 0.00 -0.01 8 1 -0.16 -0.26 0.13 -0.03 -0.08 0.04 -0.04 -0.19 0.07 9 1 0.00 -0.03 -0.40 -0.04 -0.02 -0.37 0.11 -0.02 -0.42 10 1 0.00 0.03 -0.39 0.04 -0.02 0.38 -0.11 -0.02 0.42 11 6 -0.04 0.08 -0.03 -0.01 -0.01 0.09 0.03 0.00 -0.03 12 1 -0.09 0.11 -0.04 0.01 0.32 -0.06 0.12 -0.32 0.08 13 1 0.07 -0.07 0.03 0.12 -0.41 -0.01 -0.10 0.27 -0.04 14 6 -0.04 -0.08 -0.03 0.01 -0.01 -0.09 -0.03 0.00 0.03 15 1 -0.09 -0.10 -0.04 0.00 0.32 0.07 -0.12 -0.32 -0.08 16 1 0.07 0.06 0.03 -0.12 -0.41 0.01 0.10 0.27 0.04 17 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.05 0.35 0.27 0.02 0.16 0.12 0.01 0.17 0.12 21 1 0.05 -0.35 0.26 -0.02 0.17 -0.13 -0.01 0.17 -0.12 22 1 -0.01 0.00 -0.02 0.00 0.06 0.00 0.00 0.05 0.00 23 1 0.02 0.00 0.01 0.00 0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.2240 1155.9551 1183.9146 Red. masses -- 4.0402 1.7072 1.4825 Frc consts -- 3.1220 1.3440 1.2243 IR Inten -- 155.1994 6.3930 2.3172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 3 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 4 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 5 6 -0.18 -0.08 -0.05 -0.08 0.06 0.01 0.02 0.02 0.01 6 1 0.14 -0.36 -0.16 -0.09 0.02 -0.01 -0.08 0.03 0.02 7 6 -0.18 0.08 -0.05 -0.08 -0.06 0.00 0.02 -0.02 0.01 8 1 0.15 0.36 -0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 9 1 -0.01 0.05 0.30 -0.19 -0.04 -0.24 0.30 0.00 0.24 10 1 -0.01 -0.05 0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 11 6 0.00 0.09 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 12 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 13 1 0.08 -0.03 0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 14 6 0.00 -0.09 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 15 1 -0.03 -0.11 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 16 1 0.07 0.02 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 17 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 18 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 19 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 20 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 21 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 22 1 -0.13 0.00 -0.13 0.02 0.00 0.05 0.01 0.00 0.00 23 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.8992 1214.1229 1216.3515 Red. masses -- 1.8946 1.6071 1.6124 Frc consts -- 1.5938 1.3958 1.4055 IR Inten -- 0.7779 9.6932 0.6323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 2 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 3 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 4 6 0.03 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.04 5 6 -0.02 0.03 0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 6 1 -0.32 -0.17 -0.06 0.57 0.08 0.02 -0.11 0.50 0.21 7 6 0.02 0.03 -0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 8 1 0.32 -0.17 0.06 0.57 -0.08 0.02 0.11 0.50 -0.21 9 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 10 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 11 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 12 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 13 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 14 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 15 1 0.08 0.11 0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 16 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 17 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 18 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 19 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 20 1 -0.04 0.00 0.01 0.04 0.24 0.18 0.00 -0.06 -0.03 21 1 0.04 0.00 -0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 22 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 23 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.27 0.00 40 41 42 A A A Frequencies -- 1232.1813 1234.2360 1265.9866 Red. masses -- 1.6079 1.8836 1.4273 Frc consts -- 1.4384 1.6906 1.3478 IR Inten -- 3.6388 3.3899 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 0.02 2 6 -0.07 0.00 0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 3 6 0.07 0.00 -0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 4 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 5 6 0.08 0.01 -0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 6 1 -0.50 -0.05 -0.03 -0.42 -0.17 -0.10 0.26 -0.04 -0.04 7 6 -0.08 0.01 0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 8 1 0.50 -0.05 0.03 -0.42 0.17 -0.11 -0.26 -0.04 0.04 9 1 -0.16 0.01 0.23 0.21 0.03 -0.21 -0.01 0.02 0.39 10 1 0.16 0.01 -0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 11 6 -0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 12 1 0.12 -0.04 0.00 -0.03 0.06 -0.01 0.01 -0.08 0.05 13 1 -0.04 0.05 -0.01 -0.15 0.17 -0.10 -0.08 -0.01 -0.13 14 6 0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 15 1 -0.12 -0.04 0.00 -0.03 -0.06 -0.01 -0.02 -0.08 -0.05 16 1 0.04 0.05 0.01 -0.15 -0.17 -0.10 0.07 -0.01 0.12 17 8 0.04 -0.03 0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 18 8 -0.04 -0.03 -0.05 0.02 0.03 0.03 0.02 0.01 0.02 19 6 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 20 1 0.02 0.03 0.04 0.02 0.22 0.17 0.03 0.34 0.27 21 1 -0.02 0.03 -0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 22 1 0.00 0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 23 1 0.00 0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 43 44 45 A A A Frequencies -- 1269.8003 1284.4591 1290.6682 Red. masses -- 1.6482 1.1255 1.1235 Frc consts -- 1.5658 1.0940 1.1026 IR Inten -- 9.2931 19.2588 3.7453 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 2 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.01 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 6 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 0.00 -0.01 7 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 8 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.01 -0.01 9 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 10 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.02 0.00 0.03 11 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 12 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 13 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.09 14 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 15 1 0.08 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 16 1 0.25 0.30 0.13 0.18 -0.17 0.42 -0.02 0.07 -0.09 17 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 19 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 20 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 21 1 -0.05 0.10 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 46 47 48 A A A Frequencies -- 1293.2430 1293.8276 1296.2564 Red. masses -- 1.6090 1.1335 1.6146 Frc consts -- 1.5855 1.1179 1.5984 IR Inten -- 6.3708 22.7666 0.2528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 2 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 3 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 4 6 0.00 0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 5 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 6 1 -0.07 -0.15 -0.07 0.03 -0.05 -0.03 -0.29 -0.04 -0.01 7 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 8 1 0.07 -0.15 0.07 0.03 0.04 -0.03 0.29 -0.04 0.01 9 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 10 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 11 6 0.04 -0.03 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 12 1 -0.08 0.13 -0.04 0.33 0.28 -0.17 -0.05 -0.28 0.11 13 1 -0.12 0.18 -0.08 0.12 0.26 0.39 0.13 -0.34 -0.05 14 6 -0.03 -0.04 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 15 1 0.07 0.14 0.04 0.34 -0.28 -0.17 0.05 -0.28 -0.11 16 1 0.12 0.19 0.06 0.13 -0.25 0.39 -0.13 -0.34 0.04 17 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 18 8 0.04 -0.02 0.01 0.01 0.00 0.00 0.02 -0.02 0.00 19 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 20 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.14 0.08 21 1 0.01 -0.26 0.17 -0.01 0.03 -0.03 -0.01 0.14 -0.08 22 1 0.00 -0.52 0.00 -0.03 -0.01 -0.16 0.00 -0.38 0.00 23 1 0.00 -0.47 0.00 -0.17 -0.01 -0.03 0.00 -0.34 0.00 49 50 51 A A A Frequencies -- 1311.9980 1332.4255 1746.0134 Red. masses -- 1.7584 1.7864 8.3666 Frc consts -- 1.7833 1.8685 15.0277 IR Inten -- 19.9091 16.7258 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 3 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 5 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 6 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 7 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 8 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 9 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 10 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 11 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 12 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 13 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 14 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 15 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 16 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 21 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.02 0.15 0.29 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5577 2666.6367 2688.6795 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5443 4.5300 4.6515 IR Inten -- 22.5298 0.1352 66.5760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 12 1 0.00 0.00 0.00 0.07 0.19 0.46 0.07 0.19 0.46 13 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 14 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 15 1 0.00 0.00 0.00 -0.08 0.19 -0.46 0.07 -0.19 0.46 16 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.00 0.07 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 1 0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2695.4597 2702.2032 2705.3981 Red. masses -- 1.0673 1.0629 1.0481 Frc consts -- 4.5690 4.5726 4.5198 IR Inten -- 17.4644 71.9655 39.3417 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 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 6 1 -0.03 0.28 -0.64 0.02 -0.26 0.59 -0.01 0.11 -0.24 7 6 0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.01 0.02 8 1 0.03 0.28 0.65 0.02 0.26 0.58 -0.01 -0.11 -0.24 9 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 10 1 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 -0.01 13 1 -0.02 -0.01 0.01 -0.04 -0.02 0.03 0.02 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 16 1 0.02 -0.01 -0.01 -0.04 0.02 0.03 0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 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 1 0.00 0.00 0.00 0.32 0.00 -0.08 0.78 0.00 -0.19 23 1 0.00 0.00 0.00 -0.04 0.00 0.20 -0.10 0.00 0.44 58 59 60 A A A Frequencies -- 2717.3705 2718.8275 2748.1068 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6443 4.6526 4.6807 IR Inten -- 97.8666 1.2319 27.2501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 -0.01 9 1 -0.01 0.69 -0.03 -0.01 0.70 -0.03 0.00 -0.04 0.00 10 1 0.01 0.71 0.03 -0.01 -0.68 -0.03 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 12 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.05 -0.17 -0.47 13 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.39 -0.17 0.27 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 15 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 -0.17 0.46 16 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.38 -0.17 -0.26 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 21 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7513 2766.0556 2778.6718 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6524 4.8302 4.9340 IR Inten -- 55.9510 93.6933 73.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.04 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 -0.04 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 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 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 10 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 11 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.17 0.45 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.02 0.01 -0.01 14 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.17 0.47 0.00 0.00 0.00 0.00 -0.01 0.02 16 1 0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 -0.05 0.42 -0.56 21 1 0.00 0.02 0.03 0.05 0.42 0.56 -0.05 -0.42 -0.56 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.444091544.114171700.26536 X 0.99970 0.00000 0.02440 Y 0.00000 1.00000 0.00002 Z -0.02440 -0.00002 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09727 0.05609 0.05094 Rotational constants (GHZ): 2.02679 1.16879 1.06145 Zero-point vibrational energy 485005.1 (Joules/Mol) 115.91900 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.13 266.54 322.51 343.98 456.91 (Kelvin) 507.15 540.86 657.95 759.22 847.71 894.36 992.67 1084.58 1132.30 1201.00 1285.45 1312.49 1330.36 1373.42 1389.31 1389.99 1421.89 1438.95 1488.59 1510.19 1527.85 1536.24 1556.05 1563.20 1595.41 1604.56 1605.01 1646.56 1647.72 1663.16 1703.39 1719.19 1746.85 1750.06 1772.83 1775.79 1821.47 1826.96 1848.05 1856.98 1860.69 1861.53 1865.02 1887.67 1917.06 2512.12 3827.94 3836.69 3868.41 3878.16 3887.86 3892.46 3909.69 3911.78 3953.91 3954.84 3979.73 3997.88 Zero-point correction= 0.184729 (Hartree/Particle) Thermal correction to Energy= 0.192998 Thermal correction to Enthalpy= 0.193942 Thermal correction to Gibbs Free Energy= 0.151860 Sum of electronic and zero-point Energies= 0.070672 Sum of electronic and thermal Energies= 0.078941 Sum of electronic and thermal Enthalpies= 0.079885 Sum of electronic and thermal Free Energies= 0.037803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.108 34.990 88.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.330 29.028 18.363 Vibration 1 0.604 1.948 3.424 Vibration 2 0.631 1.860 2.275 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.810 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141004D-69 -69.850770 -160.837341 Total V=0 0.131324D+16 15.118345 34.811276 Vib (Bot) 0.349465D-83 -83.456597 -192.165916 Vib (Bot) 1 0.202010D+01 0.305372 0.703146 Vib (Bot) 2 0.108218D+01 0.034299 0.078975 Vib (Bot) 3 0.880885D+00 -0.055081 -0.126828 Vib (Bot) 4 0.820505D+00 -0.085919 -0.197835 Vib (Bot) 5 0.592793D+00 -0.227097 -0.522910 Vib (Bot) 6 0.522572D+00 -0.281854 -0.648993 Vib (Bot) 7 0.482345D+00 -0.316642 -0.729096 Vib (Bot) 8 0.372769D+00 -0.428560 -0.986796 Vib (Bot) 9 0.303730D+00 -0.517512 -1.191615 Vib (Bot) 10 0.256247D+00 -0.591342 -1.361614 Vib (V=0) 0.325475D+02 1.512518 3.482701 Vib (V=0) 1 0.258106D+01 0.411797 0.948199 Vib (V=0) 2 0.169210D+01 0.228427 0.525972 Vib (V=0) 3 0.151290D+01 0.179809 0.414026 Vib (V=0) 4 0.146085D+01 0.164605 0.379017 Vib (V=0) 5 0.127550D+01 0.105681 0.243340 Vib (V=0) 6 0.122324D+01 0.087513 0.201506 Vib (V=0) 7 0.119474D+01 0.077272 0.177924 Vib (V=0) 8 0.112366D+01 0.050637 0.116595 Vib (V=0) 9 0.108502D+01 0.035439 0.081601 Vib (V=0) 10 0.106184D+01 0.026058 0.060002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547328D+06 5.738248 13.212804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067311 0.000022362 -0.000150325 2 6 -0.000038225 0.000013363 -0.000000899 3 6 -0.000014915 -0.000036697 -0.000048636 4 6 0.000067201 0.000025856 0.000115086 5 6 0.000008728 0.000034426 0.000048321 6 1 -0.000035157 0.000014090 0.000005966 7 6 0.000036034 -0.000020152 0.000055787 8 1 -0.000031615 -0.000037959 0.000007825 9 1 0.000005065 -0.000023352 -0.000003270 10 1 -0.000012316 0.000025587 -0.000006135 11 6 -0.000004058 -0.000030388 -0.000018115 12 1 0.000012437 0.000007013 0.000002199 13 1 -0.000002776 -0.000004623 -0.000008771 14 6 -0.000039236 0.000021367 -0.000020079 15 1 0.000015755 0.000007592 -0.000001978 16 1 0.000003066 0.000003679 0.000000395 17 8 -0.000088968 -0.000009167 -0.000038891 18 8 -0.000047360 -0.000007360 -0.000028258 19 6 0.000065580 -0.000007587 0.000065509 20 1 -0.000007917 0.000019085 -0.000034431 21 1 0.000006544 -0.000020574 0.000036116 22 1 0.000023475 0.000003338 0.000003170 23 1 0.000011347 0.000000099 0.000019415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150325 RMS 0.000037198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080938 RMS 0.000019609 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00425 0.00589 0.01009 0.01393 Eigenvalues --- 0.01802 0.02046 0.02281 0.02393 0.03021 Eigenvalues --- 0.03058 0.03171 0.03240 0.03743 0.03915 Eigenvalues --- 0.03939 0.04087 0.04771 0.04966 0.05626 Eigenvalues --- 0.05806 0.06161 0.06203 0.06533 0.07036 Eigenvalues --- 0.07174 0.07190 0.07641 0.07917 0.08488 Eigenvalues --- 0.08996 0.09541 0.09739 0.09754 0.10037 Eigenvalues --- 0.14220 0.16117 0.18069 0.22170 0.23157 Eigenvalues --- 0.23587 0.24646 0.25104 0.25213 0.25389 Eigenvalues --- 0.25393 0.25535 0.25605 0.25889 0.26697 Eigenvalues --- 0.27421 0.28014 0.29386 0.30037 0.30071 Eigenvalues --- 0.30572 0.31555 0.33288 0.33936 0.34225 Eigenvalues --- 0.42114 0.46268 0.64207 Angle between quadratic step and forces= 66.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021868 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 -0.00008 0.00000 -0.00016 -0.00016 2.86175 R2 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R3 2.03741 0.00001 0.00000 0.00006 0.00006 2.03747 R4 2.93546 -0.00008 0.00000 -0.00016 -0.00016 2.93529 R5 2.09227 -0.00003 0.00000 -0.00008 -0.00008 2.09219 R6 2.93757 -0.00002 0.00000 -0.00005 -0.00005 2.93752 R7 2.86191 -0.00007 0.00000 -0.00016 -0.00016 2.86175 R8 2.93544 -0.00007 0.00000 -0.00015 -0.00015 2.93529 R9 2.09225 -0.00002 0.00000 -0.00006 -0.00006 2.09219 R10 2.93757 -0.00003 0.00000 -0.00005 -0.00005 2.93752 R11 2.03741 0.00001 0.00000 0.00006 0.00006 2.03747 R12 2.09031 -0.00004 0.00000 -0.00016 -0.00016 2.09015 R13 2.94572 -0.00005 0.00000 -0.00017 -0.00017 2.94554 R14 2.72879 0.00001 0.00000 0.00013 0.00013 2.72893 R15 2.09034 -0.00005 0.00000 -0.00018 -0.00018 2.09015 R16 2.72882 0.00000 0.00000 0.00011 0.00011 2.72893 R17 2.08383 0.00001 0.00000 0.00005 0.00005 2.08388 R18 2.08712 -0.00001 0.00000 0.00000 0.00000 2.08711 R19 2.92267 -0.00004 0.00000 -0.00011 -0.00011 2.92255 R20 2.08379 0.00002 0.00000 0.00009 0.00009 2.08388 R21 2.08713 0.00000 0.00000 -0.00001 -0.00001 2.08711 R22 2.72136 -0.00008 0.00000 -0.00024 -0.00024 2.72112 R23 2.72120 -0.00003 0.00000 -0.00008 -0.00008 2.72112 R24 2.07521 0.00000 0.00000 0.00005 0.00005 2.07526 R25 2.07683 0.00000 0.00000 0.00002 0.00002 2.07685 A1 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A2 2.07718 -0.00002 0.00000 -0.00013 -0.00013 2.07706 A3 2.20492 0.00002 0.00000 0.00013 0.00013 2.20505 A4 1.90163 -0.00002 0.00000 -0.00026 -0.00026 1.90137 A5 1.95862 0.00000 0.00000 -0.00002 -0.00002 1.95860 A6 1.87206 0.00001 0.00000 0.00024 0.00024 1.87230 A7 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 A8 1.85041 0.00000 0.00000 0.00000 0.00000 1.85041 A9 1.94965 0.00000 0.00000 0.00004 0.00004 1.94969 A10 1.90133 -0.00001 0.00000 0.00004 0.00004 1.90137 A11 1.95862 0.00000 0.00000 -0.00002 -0.00002 1.95860 A12 1.87238 0.00001 0.00000 -0.00008 -0.00008 1.87230 A13 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92724 A14 1.85039 0.00000 0.00000 0.00002 0.00002 1.85041 A15 1.94964 0.00000 0.00000 0.00004 0.00004 1.94969 A16 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A17 2.20493 0.00002 0.00000 0.00012 0.00012 2.20505 A18 2.07717 -0.00002 0.00000 -0.00012 -0.00012 2.07706 A19 1.95535 0.00001 0.00000 0.00021 0.00021 1.95555 A20 1.91425 0.00001 0.00000 -0.00002 -0.00002 1.91422 A21 1.94956 -0.00003 0.00000 -0.00040 -0.00040 1.94916 A22 1.99419 -0.00001 0.00000 -0.00006 -0.00006 1.99413 A23 1.81321 0.00001 0.00000 0.00015 0.00015 1.81336 A24 1.83173 0.00001 0.00000 0.00010 0.00010 1.83183 A25 1.91416 0.00001 0.00000 0.00007 0.00007 1.91422 A26 1.95551 0.00000 0.00000 0.00004 0.00004 1.95555 A27 1.94938 -0.00002 0.00000 -0.00022 -0.00022 1.94916 A28 1.99416 -0.00001 0.00000 -0.00003 -0.00003 1.99413 A29 1.83179 0.00000 0.00000 0.00004 0.00004 1.83183 A30 1.81328 0.00001 0.00000 0.00009 0.00009 1.81336 A31 1.92596 0.00000 0.00000 0.00008 0.00008 1.92603 A32 1.90662 0.00000 0.00000 -0.00007 -0.00007 1.90655 A33 1.91817 0.00000 0.00000 -0.00006 -0.00006 1.91811 A34 1.85320 0.00000 0.00000 0.00002 0.00002 1.85323 A35 1.93431 0.00000 0.00000 0.00002 0.00002 1.93433 A36 1.92454 0.00000 0.00000 0.00000 0.00000 1.92455 A37 1.91806 0.00000 0.00000 0.00006 0.00006 1.91811 A38 1.92608 0.00000 0.00000 -0.00005 -0.00005 1.92603 A39 1.90648 0.00000 0.00000 0.00007 0.00007 1.90655 A40 1.93442 0.00000 0.00000 -0.00009 -0.00009 1.93433 A41 1.92452 0.00000 0.00000 0.00003 0.00003 1.92455 A42 1.85324 0.00000 0.00000 -0.00001 -0.00001 1.85323 A43 1.90018 -0.00003 0.00000 -0.00003 -0.00003 1.90015 A44 1.90022 -0.00004 0.00000 -0.00007 -0.00007 1.90015 A45 1.85447 0.00005 0.00000 0.00032 0.00032 1.85478 A46 1.87277 -0.00002 0.00000 -0.00012 -0.00012 1.87265 A47 1.91552 -0.00002 0.00000 -0.00016 -0.00016 1.91536 A48 1.87276 -0.00001 0.00000 -0.00010 -0.00010 1.87265 A49 1.91551 -0.00001 0.00000 -0.00015 -0.00015 1.91536 A50 2.02482 0.00002 0.00000 0.00023 0.00023 2.02505 D1 -0.98875 -0.00002 0.00000 -0.00065 -0.00065 -0.98939 D2 -3.12862 -0.00001 0.00000 -0.00045 -0.00045 -3.12907 D3 1.00701 -0.00002 0.00000 -0.00065 -0.00065 1.00636 D4 2.15156 0.00001 0.00000 0.00052 0.00052 2.15208 D5 0.01168 0.00002 0.00000 0.00072 0.00072 0.01240 D6 -2.13586 0.00000 0.00000 0.00052 0.00052 -2.13535 D7 -0.00074 0.00002 0.00000 0.00074 0.00074 0.00000 D8 -3.14119 0.00000 0.00000 -0.00054 -0.00054 3.14146 D9 -3.14094 -0.00001 0.00000 -0.00053 -0.00053 -3.14146 D10 0.00180 -0.00003 0.00000 -0.00180 -0.00180 0.00000 D11 -3.11128 0.00001 0.00000 0.00031 0.00031 -3.11097 D12 0.93815 0.00001 0.00000 0.00026 0.00026 0.93841 D13 -1.08514 0.00001 0.00000 0.00038 0.00038 -1.08476 D14 -0.95264 0.00000 0.00000 0.00011 0.00011 -0.95253 D15 3.09679 0.00000 0.00000 0.00005 0.00005 3.09684 D16 1.07350 0.00000 0.00000 0.00018 0.00018 1.07368 D17 1.16210 0.00000 0.00000 0.00016 0.00016 1.16226 D18 -1.07165 0.00000 0.00000 0.00010 0.00010 -1.07155 D19 -3.09493 0.00000 0.00000 0.00022 0.00022 -3.09471 D20 -0.95583 0.00001 0.00000 0.00026 0.00026 -0.95556 D21 -3.09436 0.00001 0.00000 0.00038 0.00038 -3.09398 D22 1.15765 0.00001 0.00000 0.00038 0.00038 1.15802 D23 1.07404 -0.00001 0.00000 0.00008 0.00008 1.07412 D24 -1.06449 0.00000 0.00000 0.00019 0.00019 -1.06430 D25 -3.09567 -0.00001 0.00000 0.00019 0.00019 -3.09548 D26 -3.10891 0.00000 0.00000 0.00010 0.00010 -3.10880 D27 1.03575 0.00000 0.00000 0.00021 0.00021 1.03596 D28 -0.99543 0.00000 0.00000 0.00022 0.00022 -0.99521 D29 0.98992 -0.00002 0.00000 -0.00053 -0.00053 0.98939 D30 -2.15273 0.00001 0.00000 0.00065 0.00065 -2.15208 D31 3.12960 -0.00002 0.00000 -0.00052 -0.00052 3.12907 D32 -0.01305 0.00001 0.00000 0.00065 0.00065 -0.01240 D33 -1.00583 -0.00001 0.00000 -0.00053 -0.00053 -1.00636 D34 2.13471 0.00001 0.00000 0.00064 0.00064 2.13535 D35 -0.93853 0.00000 0.00000 0.00012 0.00012 -0.93841 D36 3.11089 0.00000 0.00000 0.00008 0.00008 3.11097 D37 1.08467 -0.00001 0.00000 0.00008 0.00008 1.08476 D38 -3.09697 0.00000 0.00000 0.00012 0.00012 -3.09684 D39 0.95245 0.00000 0.00000 0.00008 0.00008 0.95253 D40 -1.07377 0.00000 0.00000 0.00009 0.00009 -1.07368 D41 1.07148 0.00000 0.00000 0.00006 0.00006 1.07155 D42 -1.16228 0.00000 0.00000 0.00002 0.00002 -1.16226 D43 3.09468 0.00000 0.00000 0.00003 0.00003 3.09471 D44 3.09378 0.00000 0.00000 0.00021 0.00021 3.09398 D45 -1.15826 0.00000 0.00000 0.00024 0.00024 -1.15803 D46 0.95540 0.00000 0.00000 0.00016 0.00016 0.95556 D47 1.06411 0.00000 0.00000 0.00019 0.00019 1.06430 D48 3.09526 0.00001 0.00000 0.00022 0.00022 3.09548 D49 -1.07426 0.00000 0.00000 0.00014 0.00014 -1.07412 D50 -1.03612 0.00000 0.00000 0.00016 0.00016 -1.03596 D51 0.99502 0.00000 0.00000 0.00019 0.00019 0.99521 D52 3.10869 0.00000 0.00000 0.00012 0.00012 3.10880 D53 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D54 2.21223 0.00001 0.00000 -0.00002 -0.00002 2.21221 D55 -2.09633 0.00002 0.00000 0.00009 0.00009 -2.09623 D56 -2.21189 -0.00001 0.00000 -0.00032 -0.00032 -2.21221 D57 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D58 1.97486 0.00001 0.00000 -0.00012 -0.00012 1.97474 D59 2.09676 -0.00002 0.00000 -0.00053 -0.00053 2.09623 D60 -1.97430 -0.00002 0.00000 -0.00045 -0.00045 -1.97474 D61 0.00033 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D62 1.81258 0.00001 0.00000 0.00054 0.00054 1.81311 D63 -2.35958 0.00001 0.00000 0.00067 0.00067 -2.35891 D64 -0.26046 0.00001 0.00000 0.00071 0.00071 -0.25975 D65 -1.81294 0.00000 0.00000 -0.00018 -0.00018 -1.81311 D66 0.25993 0.00000 0.00000 -0.00018 -0.00018 0.25975 D67 2.35908 0.00000 0.00000 -0.00016 -0.00016 2.35891 D68 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D69 2.13374 0.00000 0.00000 -0.00023 -0.00023 2.13351 D70 -2.10246 0.00000 0.00000 -0.00028 -0.00028 -2.10274 D71 -2.13328 0.00000 0.00000 -0.00022 -0.00022 -2.13351 D72 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D73 2.04730 0.00000 0.00000 -0.00036 -0.00036 2.04694 D74 2.10301 0.00000 0.00000 -0.00027 -0.00027 2.10274 D75 -2.04658 0.00000 0.00000 -0.00035 -0.00035 -2.04694 D76 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D77 0.42721 0.00000 0.00000 -0.00079 -0.00079 0.42642 D78 2.42624 0.00000 0.00000 -0.00082 -0.00082 2.42543 D79 -1.64273 0.00000 0.00000 -0.00072 -0.00072 -1.64345 D80 -0.42699 -0.00001 0.00000 0.00056 0.00057 -0.42642 D81 -2.42602 0.00000 0.00000 0.00060 0.00060 -2.42543 D82 1.64297 -0.00001 0.00000 0.00048 0.00048 1.64345 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.989013D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5534 -DE/DX = -0.0001 ! ! R5 R(2,10) 1.1072 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.5534 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.1072 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1061 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5588 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.444 -DE/DX = 0.0 ! ! R15 R(7,8) 1.1062 -DE/DX = 0.0 ! ! R16 R(7,18) 1.444 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1027 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1045 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5466 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1027 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1045 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4401 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.44 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(19,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6537 -DE/DX = 0.0 ! ! A2 A(2,1,21) 119.0138 -DE/DX = 0.0 ! ! A3 A(4,1,21) 126.3324 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.9556 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.2209 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.261 -DE/DX = 0.0 ! ! A7 A(5,2,10) 110.4225 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0206 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.7066 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.9383 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.2206 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.2793 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4233 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0193 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.7064 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6537 -DE/DX = 0.0 ! ! A17 A(1,4,20) 126.3331 -DE/DX = 0.0 ! ! A18 A(3,4,20) 119.0131 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.0331 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.6782 -DE/DX = 0.0 ! ! A21 A(2,5,17) 111.7014 -DE/DX = 0.0 ! ! A22 A(6,5,7) 114.2587 -DE/DX = 0.0 ! ! A23 A(6,5,17) 103.8895 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.9503 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.6731 -DE/DX = 0.0 ! ! A26 A(3,7,8) 112.0426 -DE/DX = 0.0 ! ! A27 A(3,7,18) 111.6911 -DE/DX = 0.0 ! ! A28 A(5,7,8) 114.257 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9538 -DE/DX = 0.0 ! ! A30 A(8,7,18) 103.893 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.3491 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2414 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.9029 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.1808 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8275 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.2683 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.8965 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.3565 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2335 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8341 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.2669 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.1826 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.8723 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.8748 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.2531 -DE/DX = 0.0001 ! ! A46 A(17,19,22) 107.3017 -DE/DX = 0.0 ! ! A47 A(17,19,23) 109.7514 -DE/DX = 0.0 ! ! A48 A(18,19,22) 107.301 -DE/DX = 0.0 ! ! A49 A(18,19,23) 109.7506 -DE/DX = 0.0 ! ! A50 A(22,19,23) 116.0136 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -56.651 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.257 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.6977 -DE/DX = 0.0 ! ! D4 D(21,1,2,5) 123.2754 -DE/DX = 0.0 ! ! D5 D(21,1,2,10) 0.6695 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -122.3759 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0423 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 180.0233 -DE/DX = 0.0 ! ! D9 D(21,1,4,3) -179.9625 -DE/DX = 0.0 ! ! D10 D(21,1,4,20) 0.1032 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -178.2634 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 53.7522 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.1738 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -54.5824 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.4332 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 61.5072 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 66.5837 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -61.4008 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -177.3267 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.765 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -177.2938 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.3283 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.538 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -60.9908 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -177.3687 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.1272 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.3439 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.0339 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 56.7181 -DE/DX = 0.0 ! ! D30 D(7,3,4,20) -123.3423 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.3126 -DE/DX = 0.0 ! ! D32 D(9,3,4,20) -0.7478 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.6299 -DE/DX = 0.0 ! ! D34 D(11,3,4,20) 122.3096 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -53.7738 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 178.2408 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.1472 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.4432 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 54.5714 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -61.5223 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 61.3914 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -66.594 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 177.3124 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.2604 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.3636 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7404 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 60.9692 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 177.3452 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.5507 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3655 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.0105 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.1146 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0061 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 126.7515 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -120.1106 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -126.7321 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0133 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 113.1513 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 120.1356 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -113.119 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0189 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 103.853 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -135.1943 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -14.9233 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -103.8738 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 14.8931 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 135.1652 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0083 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 122.2542 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.4621 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -122.2282 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0177 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 117.3014 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.4936 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -117.2605 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0232 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 24.4776 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 139.0136 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -94.1214 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -24.4645 -DE/DX = 0.0 ! ! D81 D(7,18,19,22) -139.001 -DE/DX = 0.0 ! ! D82 D(7,18,19,23) 94.135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C9H12O2|JJR115|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EN DO product pm6 optimisation ex 2 jjr115||0,1|C,-1.4535473625,0.2687168 896,-0.0207900718|C,0.0550568211,0.1358309614,-0.0274962316|C,-0.81944 65238,2.5891730024,0.0112645554|C,-1.9038776597,1.5320836064,-0.001353 3631|C,0.6246923032,0.9134806353,-1.2455905748|H,1.7249071841,0.824299 8259,-1.3171936566|C,0.10130284,2.3816098517,-1.2224654649|H,0.8963500 003,3.1484743851,-1.2808208279|H,-1.235068783,3.6153658551,0.014879613 3|H,0.3821256865,-0.9215277815,-0.0568972816|C,0.0690347837,2.32432550 75,1.2590291982|H,0.9080893478,3.039128706,1.2910162784|H,-0.524046991 9,2.5047941676,2.173090296|C,0.5881826005,0.8676308927,1.2361085626|H, 1.6904245624,0.8437345796,1.2567897623|H,0.2515939523,0.3272815115,2.1 386403697|O,0.1506462545,0.3686410527,-2.4960335046|O,-0.6233189013,2. 5384330728,-2.4616390374|C,-0.8694784981,1.2364132637,-3.0253214738|H, -2.9364588178,1.8421137201,0.0067117966|H,-2.0572346352,-0.6244937685, -0.0328006009|H,-0.7037649724,1.3127105028,-4.1082161719|H,-1.86048343 07,0.8780007303,-2.7134241017||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.1140572|RMSD=6.302e-010|RMSF=3.720e-005|ZeroPoint=0.1847287|Thermal= 0.1929978|Dipole=0.0922328,0.018803,0.8910806|DipoleDeriv=-0.0450514,- 0.0943158,-0.0083342,-0.1106708,-0.2799403,0.01674,0.0108294,0.0073917 ,-0.2155513,-0.0738746,-0.0344529,0.007735,0.0422399,-0.2382491,0.0112 155,-0.0082883,-0.0350272,-0.0518904,-0.1359385,0.1178673,0.017132,0.0 42101,-0.1766572,-0.007927,-0.0265141,0.0170264,-0.0512658,-0.2391923, 0.1272021,0.0077467,0.1431237,-0.0850723,-0.0158872,0.017221,0.0038785 ,-0.2161424,-0.0537941,0.146591,0.1509128,0.1234674,0.1534385,0.145456 8,0.0994081,0.0440016,0.7034169,0.2008657,-0.0312427,-0.0180417,-0.038 1596,0.0709531,0.0124467,-0.0271735,-0.0001711,0.0080906,0.1646927,-0. 1455043,0.2105078,-0.1200649,-0.0615208,-0.0372479,0.1070354,0.0089886 ,0.6998558,0.1145912,0.0671429,-0.0053055,0.0744081,0.1578845,-0.01763 87,-0.020165,-0.0135579,0.0073509,0.0938975,-0.0396112,-0.0053995,-0.0 544108,0.2113351,0.0171568,0.0047217,-0.0062147,0.0716058,0.0948664,-0 .0556081,0.0049263,-0.0408582,0.2105306,-0.0123924,-0.001641,0.0122805 ,0.0714301,-0.2418216,-0.1080289,0.0832484,-0.0790723,-0.2433629,-0.08 73043,0.0396378,-0.0778194,-0.3499488,0.125007,0.0312733,0.0045169,0.0 427412,0.1298828,0.0278969,-0.0041988,0.0133128,0.1306668,0.1301229,0. 0090205,-0.0531386,0.0078788,0.1145773,0.0300957,-0.021312,0.0376626,0 .1671255,-0.334188,0.0345349,0.0099938,0.006719,-0.1569822,0.125619,-0 .0184331,0.0903768,-0.3439504,0.1634902,-0.0047779,0.020695,-0.0158545 ,0.092583,-0.0196679,0.0044085,-0.0139959,0.1294764,0.1320544,0.005521 8,-0.0216547,0.0057211,0.1153539,-0.0584351,0.0078245,-0.0441554,0.164 443,-0.5638568,0.0848769,-0.3346361,0.0718036,-0.5420758,-0.0501427,-0 .1919726,0.0768034,-0.8392646,-0.4823427,-0.0265734,-0.2953554,-0.0186 138,-0.6178509,-0.1667264,-0.1043107,-0.174587,-0.8450687,0.4488787,-0 .1423131,0.2860599,-0.1405215,0.7835238,0.1124727,0.1708461,0.0712355, 0.1850075,0.2405911,-0.0972067,-0.0095014,-0.0560188,0.093642,0.003766 5,-0.0059006,0.0042186,0.1543564,0.1066915,0.1079182,-0.0014903,0.0666 43,0.2279208,-0.0075713,0.0005426,-0.0061544,0.1539899,0.0458426,-0.00 2994,-0.0558441,-0.0038779,0.055682,-0.0226032,0.0000039,-0.0026904,0. 2252236,0.1084655,0.0506994,0.0052559,0.0512967,-0.0156474,0.000687,-0 .0325921,-0.0128123,0.0410214|Polar=60.8221443,-5.2688676,73.4916336,4 .5540599,1.7531356,66.4273391|HyperPolar=-16.885233,0.9988807,-8.31663 3,-10.3121213,5.5515948,0.081157,5.1945901,-7.0120406,-2.9075492,36.92 86285|PG=C01 [X(C9H12O2)]|NImag=0||0.51960065,-0.08330537,0.83193738,- 0.00178302,0.01013160,0.15940133,-0.21104342,0.00168915,0.00064365,0.4 7934053,0.02269617,-0.05939858,0.00024372,-0.03307519,0.49490102,0.002 42108,0.00022127,-0.05848930,-0.00095365,0.00339622,0.41348703,0.01009 501,-0.01900220,-0.00029890,-0.00289404,0.00374569,-0.00038885,0.45318 780,-0.01800223,-0.05561381,-0.00082563,0.00350678,-0.01174842,-0.0005 2085,-0.00106861,0.52118386,0.00019147,-0.00142335,0.00656410,-0.00054 183,-0.00010821,-0.00360046,0.00099960,-0.00016304,0.41337169,-0.12282 471,0.17687209,0.00270530,-0.03432585,0.03539053,0.00063200,-0.1384103 4,-0.08727042,0.00031669,0.56296276,0.15088073,-0.52415474,-0.00687694 ,0.03639835,-0.01121755,0.00036825,-0.06622417,-0.13202691,-0.00008432 ,-0.13640355,0.78857694,0.00251846,-0.00748399,-0.05732199,0.00066884, -0.00040112,0.00658680,-0.00043604,-0.00100194,-0.05849859,-0.00284831 ,0.00978857,0.15940459,-0.02748252,-0.01285005,0.02346669,-0.07234606, -0.02506791,0.03784972,-0.01007364,0.02008118,0.01100809,-0.00473278,0 .00122663,0.00243679,0.47571898,-0.01172905,0.00284725,0.00306035,-0.0 2115601,-0.08657835,0.04377492,0.01578309,-0.01143515,-0.01424755,0.00 143100,-0.00172652,-0.00056584,-0.03724621,0.41484778,0.01979431,0.002 80221,-0.00488597,0.03186911,0.04923711,-0.10746626,0.01185172,-0.0183 3010,-0.00471427,0.00123604,0.00030519,-0.00035696,0.01219560,-0.02070 314,0.45134123,-0.00018267,-0.00049475,0.00074070,-0.01801386,-0.00552 890,0.01317724,-0.00012209,0.00017510,0.00009461,0.00012621,0.00002308 ,-0.00004600,-0.20458568,0.01521671,0.01374373,0.26076468,-0.00022874, -0.00075349,0.00139758,-0.01397095,0.00135065,0.00711683,0.00039145,-0 .00201641,-0.00002176,-0.00022996,0.00010805,0.00007082,0.01640660,-0. 03495023,-0.00047628,-0.01579980,0.04521571,0.00048794,0.00121992,-0.0 0186937,0.02194348,0.00546107,-0.00723174,0.00041081,0.00030880,-0.000 23408,0.00014342,-0.00016568,0.00000246,0.01724803,-0.00206370,-0.0291 9882,-0.00992480,0.00050053,0.05186890,-0.00219920,-0.00167173,0.00150 043,0.00692049,-0.00483509,-0.00073517,-0.09954995,0.01176943,0.057298 96,-0.02703145,-0.01230801,0.02000001,-0.06679298,0.02916940,0.0040298 7,-0.01440447,0.02472817,0.00137128,0.41483606,-0.00184912,-0.00429721 ,0.00188690,-0.00051769,-0.02955299,0.01730418,0.00796885,-0.05748677, -0.00862597,-0.01332165,0.00210424,0.01280861,0.03292464,-0.14299826,- 0.00025322,0.01244211,-0.00994469,-0.00060181,0.03757268,0.47434986,0. 00111614,0.00045178,-0.00031477,-0.00254441,0.02104278,-0.00358945,0.0 5600127,-0.01668639,-0.10936491,0.01696856,0.01067463,-0.00460372,0.00 413362,-0.00037831,-0.04141713,0.00107042,-0.00196582,0.00384501,-0.00 225878,0.02401422,0.45272257,0.00001767,-0.00009493,0.00000658,-0.0005 9634,0.00097816,0.00009031,-0.01945650,-0.01206891,0.01449554,-0.00073 941,0.00043760,0.00145891,0.00559188,0.00026797,-0.00042542,0.00058838 ,0.00058904,-0.00011382,-0.12099451,-0.08581369,0.00889305,0.15888934, 0.00015517,0.00021284,-0.00008002,0.00074940,-0.00153815,0.00003273,-0 .00385897,0.00279602,0.00314373,0.00018075,-0.00013691,-0.00056704,-0. 01203432,-0.03001601,0.00137910,0.00025679,-0.00044281,0.00003995,-0.0 8708734,-0.11887900,0.00744977,0.10886819,0.14727942,0.00001033,0.0002 2601,0.00000581,0.00053849,-0.00002541,-0.00023865,0.02047149,0.010058 86,-0.00722591,0.00114375,-0.00059198,-0.00192998,0.00032744,0.0003865 0,0.00391866,-0.00005898,-0.00012874,0.00028017,0.01056669,0.01088279, -0.02886230,-0.00542576,-0.00511843,0.05166801,-0.00192553,-0.00176770 ,-0.00000980,0.00007703,-0.00022140,0.00001140,-0.05879918,0.06200448, -0.00007246,0.00376336,-0.01868901,-0.00021454,-0.00098511,0.00032392, 0.00134610,-0.00003467,0.00019107,-0.00002195,-0.01025417,0.01733980,0 .01120506,-0.00053178,0.00021177,0.00038242,0.07943560,-0.00140733,-0. 00119291,-0.00001379,0.00005820,0.00016469,0.00004668,0.06096669,-0.18 542004,-0.00073074,-0.00485519,-0.03300257,-0.00029898,0.00002042,-0.0 0012352,-0.00019899,0.00008974,0.00000436,0.00000418,0.01039557,-0.007 80650,-0.01030426,0.00005664,0.00054018,0.00015086,-0.07554104,0.23534 596,-0.00007101,-0.00003664,0.00045001,0.00001959,-0.00002701,-0.00004 604,0.00035562,-0.00135648,-0.03452705,0.00010191,-0.00051658,0.003735 45,0.00172992,-0.00003375,-0.00171190,0.00001369,-0.00030760,0.0000182 0,0.01499535,-0.01959421,-0.00596952,0.00033530,-0.00023442,-0.0000363 4,-0.00096473,0.00113056,0.04588529,-0.02247869,0.02727792,0.00068014, -0.04921124,0.04920956,0.00101307,0.00003253,0.00011242,0.00004112,-0. 00318852,0.00013804,0.00002571,0.00432429,-0.00725107,0.00185669,0.000 03334,-0.00063657,0.00037335,-0.00044942,-0.00062218,0.00088690,0.0001 1654,-0.00009494,-0.00001802,-0.00003028,0.00001994,-0.00000650,0.0677 7834,0.01344345,-0.00675903,-0.00033808,0.05024169,-0.19490955,-0.0044 9412,-0.00016651,0.00020921,-0.00001976,-0.00022016,0.00007008,-0.0000 0446,-0.00032709,-0.02347861,0.01458046,-0.00047625,-0.00003536,0.0001 3016,-0.00033147,-0.00069762,0.00103731,0.00000849,-0.00015519,-0.0000 2204,-0.00000743,-0.00004527,-0.00000138,-0.06124441,0.24688553,0.0003 9700,-0.00010757,0.00373424,0.00097792,-0.00372859,-0.03462328,-0.0000 0699,0.00003942,-0.00004604,-0.00004744,-0.00002917,0.00045000,-0.0008 8823,0.02424243,-0.00487608,0.00009750,0.00040019,-0.00002659,0.001297 53,0.00115571,-0.00167313,-0.00018484,0.00024311,0.00002651,-0.0000062 8,-0.00000323,-0.00004607,-0.00198070,0.00478543,0.04599944,-0.0030746 9,-0.00210694,-0.00169568,0.00616256,-0.00311374,0.00134550,-0.0883847 0,0.01440119,-0.05169348,-0.02692510,-0.01300159,-0.02187461,0.0003461 0,-0.00020465,0.00124264,-0.00003148,0.00002597,-0.00017914,0.00672851 ,-0.00103232,0.00077345,-0.00007291,-0.00000222,0.00038629,-0.00952496 ,0.00989724,-0.01360514,-0.00025896,-0.00032813,-0.00091964,0.42601797 ,-0.00167221,-0.00489329,-0.00264944,-0.00109217,-0.02870230,-0.017548 18,0.00716072,-0.05917974,0.01045385,-0.01241585,0.00363477,-0.0128367 4,0.00092422,-0.00057213,-0.00154221,-0.00005828,0.00003608,-0.0000969 2,-0.00063058,0.00361996,0.00101994,-0.00014777,-0.00028305,0.00034791 ,0.01647233,-0.00856655,0.01917780,-0.00058118,-0.00037822,-0.00136381 ,0.00775610,0.44638772,-0.00253374,-0.00102271,0.00024577,0.00497785,- 0.02360924,-0.00413367,-0.05177950,0.01885594,-0.12606530,-0.01882539, -0.01022123,-0.00583833,0.00060779,-0.00174225,-0.00294238,-0.00016670 ,0.00004097,0.00009830,-0.00411347,0.00215440,-0.04049799,0.00016208,0 .00026524,-0.00074749,-0.00891535,0.00844090,-0.00592959,-0.00103959,- 0.00092979,-0.00198939,0.00418316,0.01795067,0.43822483,0.00004448,-0. 00003961,-0.00003912,-0.00038136,0.00075087,-0.00014412,-0.02113785,-0 .00972274,-0.01306100,-0.00093279,0.00023239,-0.00149139,-0.00001644,0 .00001062,-0.00006258,0.00008082,0.00004098,0.00002313,0.00035163,-0.0 0032949,-0.00071368,0.00014617,0.00005223,-0.00010016,-0.00053705,0.00 021849,-0.00028612,0.00007551,0.00000331,0.00013024,-0.13888212,-0.089 72539,-0.00354834,0.17089888,0.00004065,0.00016627,0.00006705,0.000468 99,-0.00139743,0.00010565,-0.00304361,0.00311448,-0.00318286,0.0002031 4,-0.00009786,0.00054009,-0.00001567,-0.00005739,-0.00017265,0.0000342 2,-0.00000591,-0.00002864,-0.00007228,-0.00002469,-0.00111353,0.000036 21,0.00019781,-0.00004595,0.00028466,0.00038724,0.00024650,-0.00006241 ,-0.00013209,-0.00021009,-0.08805541,-0.10776614,-0.00270854,0.1073367 4,0.13980052,0.00012731,-0.00023845,-0.00005020,-0.00028286,-0.0000900 7,-0.00029442,-0.02317678,-0.01058805,-0.00736729,-0.00125106,0.000577 43,-0.00202484,-0.00001886,-0.00037919,-0.00021617,0.00004259,-0.00003 746,-0.00007083,-0.00114955,-0.00060209,-0.00214566,0.00010687,0.00016 911,-0.00072940,-0.00041198,0.00001713,-0.00003260,0.00000499,-0.00001 112,-0.00000554,-0.00146251,-0.00148924,-0.03307140,0.01081538,0.00420 293,0.04276724,0.00004539,-0.00012438,-0.00004567,-0.00023991,0.000264 86,-0.00013484,0.00681550,-0.00046520,-0.01116653,-0.00015087,-0.00000 718,-0.00045759,-0.00005622,0.00008100,0.00001053,-0.00000914,-0.00002 099,0.00003045,-0.00104367,0.00035039,-0.00093200,-0.00003941,-0.00004 114,0.00005417,0.00025217,-0.00004747,-0.00039817,0.00002619,0.0000500 6,0.00004075,-0.08700864,0.01516217,0.08214163,-0.01542978,-0.00377964 ,0.01705634,0.10320452,-0.00005157,0.00003929,0.00008593,0.00063656,-0 .00144468,-0.00005748,-0.00077651,0.00355383,0.00238731,-0.00047867,-0 .00029127,-0.00060927,-0.00001806,-0.00003998,-0.00005546,0.00002104,- 0.00000793,0.00001083,0.00021537,0.00007734,0.00031137,0.00002874,0.00 006987,0.00000480,0.00007299,0.00010071,0.00060491,-0.00008411,-0.0001 1665,-0.00020481,0.01404160,-0.03715755,-0.02197750,-0.01004651,0.0023 4107,0.00947872,-0.02417389,0.05140997,0.00024741,-0.00000451,-0.00006 963,-0.00021522,0.00007641,-0.00010661,0.00189757,-0.00008138,-0.03581 067,-0.00050029,-0.00043256,-0.00087279,-0.00010885,0.00005429,-0.0001 8116,0.00002927,-0.00002030,0.00002462,-0.00129637,0.00034949,-0.00189 952,-0.00002514,-0.00000096,0.00006194,-0.00014688,0.00052570,-0.00037 541,0.00004164,-0.00006863,0.00005073,0.08069313,-0.02402086,-0.155928 26,0.00779147,0.00212360,-0.00189445,-0.09521585,0.02999265,0.19891640 ,-0.02762769,-0.01147606,-0.02518119,-0.06675653,-0.01959578,-0.034602 84,-0.01005089,0.01899739,-0.00946588,-0.00570326,0.00156001,-0.002886 80,0.00466056,0.00182190,0.00084584,-0.00022262,0.00002989,0.00051568, 0.00032364,0.00095983,-0.00001806,-0.00002330,-0.00006781,-0.00020077, -0.00078219,0.00006814,-0.00158602,0.00377646,0.00001735,0.00149443,-0 .07254740,0.04006073,0.00178962,0.00531032,-0.01400451,-0.00068000,-0. 00673007,0.01930533,0.00687801,0.44209384,-0.01217555,0.00407222,-0.00 349990,-0.01243505,-0.07898754,-0.03935938,0.01693069,-0.01368357,0.01 400230,0.00113070,-0.00231665,0.00089543,0.00155127,0.00577047,0.00098 591,0.00018252,-0.00012186,-0.00000951,-0.00014841,-0.00066243,0.00204 399,0.00001483,0.00002987,-0.00004043,0.00031969,0.00009828,0.00052965 ,-0.00658171,-0.02085495,-0.02381406,0.03565406,-0.16527970,-0.0052683 0,-0.00001929,-0.03437791,-0.00103102,0.01201169,-0.01646324,-0.008597 35,-0.01202560,0.43126883,-0.02119046,-0.00360545,-0.00558629,-0.02913 571,-0.04584594,-0.12788480,-0.01053948,0.02097460,-0.00293435,-0.0025 1747,-0.00089886,0.00030252,-0.00223293,-0.00298734,-0.04057842,0.0002 9370,-0.00008594,-0.00075971,-0.00066773,0.00178612,-0.00282729,-0.000 10162,-0.00013838,0.00009654,-0.00139646,0.00012052,-0.00194253,-0.001 85015,-0.01259776,-0.00694136,-0.00080530,0.00181141,-0.05774000,0.000 07643,-0.00024879,0.00349970,0.01003654,-0.01978641,-0.00254303,0.0142 4564,-0.01133240,0.43727388,-0.00039993,-0.00045595,-0.00084310,-0.018 05031,-0.00698131,-0.01222453,-0.00019323,0.00023495,-0.00003923,0.000 09332,-0.00001727,0.00001039,-0.00002062,0.00038627,-0.00126650,0.0002 1094,-0.00003946,-0.00011700,-0.00003934,0.00001449,-0.00015877,0.0000 8298,0.00003215,-0.00000081,-0.00003684,0.00007574,-0.00002959,0.00007 555,-0.00047063,-0.00008013,-0.01743391,0.01384507,0.00049231,0.000788 99,0.00005325,-0.00006206,-0.00035112,0.00075414,0.00012905,-0.2135847 8,0.00349421,-0.00262206,0.26382539,-0.00043395,-0.00057350,-0.0013168 6,-0.01330114,0.00000494,-0.00545836,0.00052281,-0.00158101,-0.0002140 4,-0.00009936,0.00011169,-0.00007147,0.00013636,0.00031569,0.00047910, -0.00003148,0.00013569,-0.00000301,0.00004177,-0.00004918,0.00009805,0 .00003841,-0.00001066,0.00003805,0.00014304,-0.00002728,0.00024331,-0. 00053092,-0.00021054,-0.00037168,0.02785540,-0.01163232,-0.00045203,0. 00088888,-0.00036195,-0.00001733,0.00063262,-0.00165226,-0.00014595,0. 00175290,-0.03312114,-0.00016558,-0.00649853,0.04686477,-0.00063265,-0 .00119338,-0.00208214,-0.02492820,-0.00618178,-0.00734100,-0.00026284, -0.00014736,-0.00030036,-0.00005628,0.00026997,-0.00004470,-0.00128719 ,-0.00019573,-0.00211171,0.00017940,-0.00003846,-0.00073198,-0.0002550 2,0.00028589,-0.00020118,0.00000887,0.00005724,-0.00006821,0.00000112, 0.00001044,0.00000192,-0.00032440,-0.00027409,-0.00004669,-0.00019521, -0.00018879,0.00350301,-0.00003595,-0.00005369,0.00063927,0.00006335,- 0.00001242,0.00004120,-0.00028139,0.00019215,-0.03302477,0.00871946,0. 00376065,0.04277540,-0.00046182,-0.00009744,-0.00074976,0.00484489,0.0 0178874,-0.00748977,-0.00028179,0.00068735,-0.00011962,-0.00004125,0.0 0005761,0.00002015,-0.00033130,-0.00066850,-0.00055920,-0.00000158,-0. 00001875,0.00004507,-0.00001961,-0.00006408,-0.00003026,-0.00000826,0. 00001990,0.00003138,-0.00004858,0.00000984,-0.00009665,0.00020664,0.00 012497,0.00007183,0.00467174,0.00551472,-0.00465255,-0.00019154,0.0005 5995,0.00005924,0.00065676,0.00063458,-0.00027926,-0.05184980,-0.02859 121,0.04795809,-0.01484027,-0.01095826,0.01903298,0.05777628,0.0003731 5,-0.00000252,0.00020353,0.00176213,0.00565003,-0.00776602,0.00031626, -0.00139528,-0.00008014,-0.00002190,0.00012570,-0.00008970,-0.00052404 ,-0.00059539,-0.00078882,-0.00008640,0.00003175,0.00003055,0.00003727, -0.00007565,0.00005233,-0.00002180,-0.00000968,0.00001014,0.00014239,- 0.00005014,0.00017992,-0.00000162,0.00018251,-0.00070464,-0.00180103,- 0.02880922,0.02095636,0.00043795,-0.00181752,-0.00000664,0.00026368,-0 .00043628,0.00027668,-0.02741099,-0.07535932,0.07150347,-0.00436124,0. 00181406,0.00359233,0.03090008,0.10057464,-0.00065957,0.00004390,-0.00 085668,0.00107181,0.00240783,-0.03594084,-0.00010775,-0.00023799,-0.00 011225,0.00018797,0.00016470,-0.00006948,-0.00081398,-0.00104749,-0.00 193933,-0.00002195,-0.00001590,0.00006214,-0.00005062,-0.00010739,-0.0 0018184,0.00000957,0.00003309,0.00002548,-0.00000617,0.00007659,0.0000 5906,0.00021315,-0.00048585,-0.00041240,-0.00022789,0.01021983,-0.0016 0052,0.00002212,0.00013711,0.00004586,-0.00003133,-0.00043568,0.000924 41,0.04557978,0.07218444,-0.15288112,0.00738442,0.00349303,-0.00195648 ,-0.05259250,-0.08651488,0.19518822,-0.00101153,0.00047730,0.00138657, 0.00580736,0.00033700,-0.00268199,-0.00021502,-0.00031892,0.00044259,0 .00028088,-0.00006142,0.00059892,-0.05953064,-0.00974958,-0.04136045,- 0.02300745,-0.01221776,-0.03081258,0.00286841,-0.00138691,-0.00679379, 0.00017513,0.00004045,0.00000256,-0.00000914,0.00010483,-0.00026504,-0 .00022448,-0.00058678,-0.00001253,0.00012042,-0.00013432,-0.00006827,- 0.00003725,0.00006327,0.00016127,-0.00001704,0.00002872,0.00009668,0.0 0107392,0.00087985,-0.00035972,0.00009705,-0.00002782,0.00040831,-0.00 011612,-0.00017803,0.00000804,0.24875168,0.00021372,0.00097892,0.00021 689,0.00489650,0.00749248,0.00401273,0.00071179,-0.00175648,0.00057375 ,-0.00034846,0.00009856,-0.00054055,-0.00674200,-0.08065295,-0.0686221 0,-0.00449324,0.00539779,0.00040327,-0.00031626,-0.03769772,-0.0248459 5,0.00171047,-0.00084580,0.00108414,0.00014356,0.00008187,-0.00025945, 0.00019164,-0.00017201,-0.00091191,0.00030972,0.00009290,-0.00013691,0 .00003934,-0.00001374,0.00013715,-0.00008023,-0.00000973,0.00002123,-0 .00065673,-0.00023618,0.00191153,-0.00008322,-0.00007525,0.00000410,0. 00018733,0.00018025,0.00027611,-0.11591196,0.28021031,-0.00043178,0.00 024415,-0.00130102,-0.00203083,-0.00172543,-0.04301569,0.00063749,-0.0 0131542,0.00078111,0.00106734,-0.00060711,0.00037609,-0.04742587,-0.07 194409,-0.16020952,-0.01863809,-0.00657491,-0.01423517,-0.00213770,-0. 03227591,-0.02256854,0.00138918,-0.00123587,0.00045306,0.00002891,0.00 026073,-0.00039324,0.00001709,-0.00114777,0.00054438,-0.00036822,-0.00 007051,-0.00004620,0.00005917,0.00019090,0.00011909,0.00000343,0.00009 511,0.00026772,0.00178241,0.00258740,-0.00406243,0.00046572,0.00001974 ,0.00046755,-0.00043443,-0.00067922,-0.00040221,0.13744921,0.06502733, 0.32158761,0.00001260,-0.00000582,0.00012595,-0.00063565,0.00122397,0. 00075400,0.00901892,0.00093588,-0.00004464,0.00013288,-0.00121515,0.00 116530,-0.01463400,0.02139776,-0.02045974,0.00063407,0.00116029,0.0007 1875,-0.07768526,0.01589819,-0.07586749,-0.02025759,-0.00778992,-0.023 77374,-0.00041008,0.00042843,-0.00056449,0.00014680,-0.00004135,-0.000 37592,0.00069861,-0.00018249,0.00087719,-0.00001925,0.00006152,0.00032 574,0.00000108,0.00003413,0.00017781,0.00019105,0.00022008,-0.00013595 ,0.00002616,-0.00004070,0.00021152,-0.00003799,-0.00005623,0.00008973, 0.00149157,0.02189544,0.00301509,0.15076975,0.00026905,0.00031791,0.00 079179,0.00020779,-0.00136376,-0.00022507,-0.00358804,0.00435201,-0.00 344708,-0.00090080,-0.00016473,0.00075090,0.02027110,-0.02169476,0.014 75388,-0.00052579,-0.00132238,-0.00088336,0.01309324,-0.06565777,0.029 46151,-0.01578118,0.00294150,-0.01916442,-0.00034870,-0.00004343,0.000 68530,-0.00009345,-0.00007227,0.00004284,0.00128739,0.00024795,-0.0016 0104,0.00011540,0.00003347,0.00024201,-0.00030921,0.00005571,-0.000192 82,-0.00021598,0.00002112,0.00006701,-0.00001451,-0.00006992,-0.000009 26,0.00005470,0.00001349,0.00003710,0.03667807,-0.07049095,0.01155069, 0.00387065,0.37917269,0.00045452,0.00114358,0.00042250,-0.00031837,0.0 0134858,0.00081124,-0.00329378,0.00136410,-0.04309056,-0.00021670,-0.0 0041506,-0.00130695,-0.02158874,0.02344162,-0.02106145,0.00027755,0.00 177511,0.00046960,-0.08276242,0.02816881,-0.15701626,-0.01898112,-0.00 613789,-0.01452524,-0.00071300,0.00087842,0.00060133,0.00017913,-0.000 17426,-0.00039521,0.00300602,-0.00075300,-0.00417147,0.00038176,0.0002 6643,0.00047523,-0.00077885,0.00026388,-0.00039456,-0.00033825,-0.0001 7857,-0.00004459,0.00016705,-0.00011521,0.00011199,0.00006741,-0.00007 809,0.00026516,0.01077913,-0.00955966,0.01153762,0.14949990,0.03831742 ,0.32067274,0.00068409,-0.00023120,0.00037821,0.00056284,0.00116374,0. 00204737,0.00025702,0.00017959,0.00115012,-0.00034019,0.00053152,-0.00 003086,-0.02455912,-0.00186786,-0.03573962,-0.00148878,-0.00003333,-0. 00167541,-0.01058915,-0.01947229,-0.01003983,-0.00279252,0.00054179,-0 .00449027,-0.00001076,-0.00018000,0.00027907,-0.00005367,0.00030279,-0 .00008046,-0.00010104,0.00013351,0.00020073,-0.00002805,-0.00004597,-0 .00007133,0.00003737,-0.00003809,-0.00006030,-0.00059784,-0.00055699,0 .00088043,-0.00011306,-0.00002773,-0.00020038,0.00014129,0.00018342,0. 00005352,-0.13654035,0.08486086,-0.04613450,-0.04481170,-0.03671286,-0 .02959554,0.43007289,-0.00072745,-0.00071030,-0.00051190,-0.00014923,- 0.00141941,-0.00064848,0.00160082,-0.00117070,0.00182756,0.00102225,0. 00030040,0.00068540,-0.00197031,0.01565797,0.02907149,-0.00111228,-0.0 0319151,-0.00507357,-0.01929307,0.00368302,-0.04395781,0.00155413,-0.0 0204695,0.00286151,0.00025015,-0.00020035,-0.00048384,-0.00012114,-0.0 0017269,0.00054635,-0.00115689,-0.00011816,0.00116771,-0.00013544,-0.0 0001445,-0.00023040,0.00031205,-0.00003956,0.00015398,0.00073942,0.000 40352,-0.00076024,0.00005638,0.00006537,0.00013349,-0.00016575,-0.0001 3688,-0.00015660,0.07579588,-0.10277178,0.01179936,-0.02776892,-0.1927 2033,-0.04151007,0.02495334,0.36715013,0.00025687,0.00031273,-0.001754 11,-0.00162892,-0.00112663,-0.00282736,-0.00196265,-0.00011322,-0.0027 7466,0.00041223,-0.00002799,-0.00174243,-0.03458125,0.01857250,-0.0309 8178,-0.00067203,-0.00137931,-0.00236817,-0.01577958,-0.03509554,-0.03 298729,-0.00134380,0.00064510,-0.00220780,-0.00009196,-0.00002129,0.00 004661,-0.00008715,-0.00005081,0.00006248,0.00039228,-0.00001956,-0.00 044984,0.00001874,0.00003138,0.00003310,-0.00005195,0.00002819,-0.0001 0694,0.00031377,0.00029268,-0.00047507,0.00003735,-0.00001127,0.000038 15,-0.00002952,-0.00005732,-0.00011315,-0.04477823,0.01924499,-0.07207 851,-0.02358258,-0.04632171,-0.07394713,0.04057372,0.01257236,0.480791 82,-0.01619489,0.01660019,0.00026520,-0.00035878,0.00068587,0.00008578 ,-0.02933372,-0.00522513,0.00012277,-0.20901228,0.05308290,0.00154468, 0.00024141,-0.00009162,0.00036674,-0.00003618,0.00007268,-0.00011116,- 0.00055541,-0.00084542,-0.00000571,-0.00012709,-0.00001318,0.00011182, 0.00014613,-0.00035954,0.00001988,-0.00017090,0.00014848,0.00000526,-0 .00063799,-0.00060683,0.00010568,-0.00010630,-0.00002235,-0.00015219,0 .00003582,-0.00007131,-0.00005016,0.00046975,-0.00003562,0.00009586,-0 .00003560,0.00004656,0.00005609,-0.00005853,0.00001678,-0.00011271,-0. 00015140,0.00014289,-0.00052088,-0.00012548,0.00019690,-0.00022427,0.0 0022707,-0.00032785,0.00011275,0.25501784,0.03174715,-0.01735950,-0.00 044004,0.00102695,-0.00247330,-0.00017497,-0.01883816,0.00162874,0.000 34320,0.05224713,-0.04939154,-0.00031975,-0.00007169,-0.00015079,0.000 03290,0.00001146,-0.00000426,0.00000302,-0.00100686,-0.00105391,-0.000 59375,-0.00011430,0.00009461,0.00021508,-0.00093352,0.00011070,0.00000 653,0.00049884,0.00002644,0.00000823,-0.00083124,-0.00094308,-0.000131 85,-0.00012410,0.00007508,-0.00015890,-0.00002363,0.00003927,0.0000898 4,-0.00013723,0.00000118,-0.00001275,0.00000705,-0.00001548,-0.0000071 0,0.00001463,-0.00000188,0.00000974,-0.00000593,0.00001642,0.00004775, 0.00031282,0.00000554,0.00010890,-0.00001813,0.00000990,0.00003233,-0. 06403813,0.06975124,0.00061490,-0.00034569,0.00549404,0.00002618,-0.00 018453,0.00808659,-0.00021011,-0.00015014,0.00795285,0.00129499,-0.000 26178,-0.04109183,-0.00083861,0.00024341,0.00007866,-0.00003856,-0.000 09114,0.00013066,0.00028480,-0.00070934,-0.00029035,-0.00004964,0.0000 5596,0.00012707,-0.00001375,-0.00000163,0.00029405,0.00000785,0.000002 72,-0.00010557,0.00031536,0.00076399,-0.00072339,0.00007501,-0.0000562 7,0.00016757,-0.00017063,-0.00005586,-0.00004936,0.00093508,-0.0001747 5,-0.00025670,0.00005175,0.00010168,0.00016066,-0.00007205,0.00000140, -0.00000908,-0.00031722,0.00011781,-0.00029116,-0.00049927,-0.00002958 ,-0.00003635,0.00043911,-0.00022298,-0.00003689,-0.00184989,0.00102010 ,0.02243815,-0.09354802,-0.08914386,-0.00107089,-0.02873345,-0.0195777 9,0.00012164,-0.00036603,0.00103519,0.00006410,0.00702597,0.00331466,0 .00000283,-0.00166735,0.00036631,-0.00035630,-0.00009866,-0.00015333,0 .00022055,0.00000308,0.00020292,0.00031127,0.00001615,-0.00005188,-0.0 0008463,0.00022529,0.00001360,0.00000647,-0.00050131,-0.00014106,0.000 02314,0.00020376,0.00020106,0.00006731,0.00000008,-0.00003652,0.000039 48,-0.00002175,-0.00003011,-0.00008180,-0.00145805,0.00017691,0.000010 50,-0.00010743,-0.00011814,-0.00021915,-0.00001074,0.00003053,0.000018 54,0.00017157,-0.00005715,-0.00010843,-0.00002249,-0.00016261,-0.00038 063,-0.00002636,0.00029723,0.00011618,0.00069818,0.00027493,-0.0000272 9,0.11815065,-0.08830200,-0.16484327,-0.00150363,-0.00595644,0.0010374 7,-0.00032845,0.00069582,-0.00246785,-0.00011253,-0.01183587,-0.040578 13,-0.00067321,0.00052070,0.00001926,0.00046008,-0.00004621,0.00007323 ,-0.00009696,0.00021405,0.00010046,0.00020479,0.00000818,-0.00005736,- 0.00007803,-0.00033664,-0.00036951,-0.00000712,0.00043369,0.00075802,0 .00001637,0.00028111,0.00025058,0.00008222,0.00000198,-0.00004948,0.00 003510,-0.00002891,-0.00003633,-0.00007924,0.00038576,-0.00011039,0.00 018279,-0.00002377,0.00007095,0.00002419,-0.00001220,0.00008894,-0.000 09724,-0.00016366,-0.00028197,-0.00023145,-0.00001992,-0.00009945,-0.0 0036090,-0.00001931,0.00025229,0.00005480,0.00062259,-0.00039989,0.000 01258,0.10355567,0.20661209,-0.00120888,-0.00173579,-0.04110327,-0.000 06244,-0.00001705,0.00794404,0.00000741,-0.00014112,0.00808778,-0.0000 9457,-0.00064520,0.00549176,-0.00019888,0.00073419,-0.00025071,-0.0000 0213,-0.00007457,0.00011985,-0.00048928,-0.00072089,0.00006643,-0.0000 8629,0.00004152,0.00013177,-0.00000370,-0.00000386,-0.00010583,0.00000 818,0.00000749,0.00029419,0.00061621,0.00073855,-0.00024109,0.00010599 ,-0.00005143,0.00015869,-0.00005555,-0.00004706,-0.00001114,0.00074711 ,-0.00037672,-0.00073617,0.00002455,0.00008963,0.00017286,-0.00016837, -0.00006122,-0.00005266,-0.00041262,-0.00029882,-0.00004675,-0.0001750 3,-0.00028472,-0.00030360,0.00019917,0.00045473,-0.00002580,-0.0000228 9,0.00001094,-0.00182727,0.00126434,0.00232018,0.02244383,-0.00003644, 0.00001225,0.00019305,-0.00032306,-0.00028388,-0.00038720,-0.00008198, -0.00005977,-0.00008401,0.00000285,-0.00002152,0.00012127,-0.00089814, 0.00345771,-0.00074927,0.00004186,-0.00015971,-0.00030868,-0.00003272, -0.00030755,-0.00035515,0.00003151,0.00007136,-0.00007202,0.00000960,0 .00000795,0.00000643,0.00000069,-0.00003717,0.00002008,0.00001886,0.00 001849,-0.00006694,0.00001187,0.00000684,0.00001417,-0.00000979,0.0000 0498,0.00000506,0.00008896,0.00007536,-0.00019682,0.00002492,0.0000032 0,0.00002481,-0.00001744,-0.00003017,-0.00001462,-0.00289366,0.0046770 9,-0.02373422,0.00375960,-0.00135488,-0.00539103,-0.04076802,-0.002176 84,0.03605083,0.00000704,-0.00001925,-0.00003408,-0.00000140,0.0000066 3,-0.00004587,0.04506966,0.00002859,0.00000995,-0.00004508,0.00023484, 0.00034482,0.00034568,-0.00058291,0.00011332,-0.00049876,-0.00003206,- 0.00003442,0.00015405,0.00074565,-0.00389361,0.00038628,0.00005980,0.0 0014292,0.00025937,0.00237356,-0.00469866,-0.00090007,-0.00014947,0.00 016472,-0.00039287,-0.00004781,0.00003652,0.00002539,0.00001937,0.0000 4431,-0.00001482,0.00015807,-0.00001793,-0.00023191,0.00001979,0.00001 193,0.00002251,-0.00003998,0.00001426,-0.00002772,-0.00006870,-0.00009 237,0.00013371,-0.00000853,-0.00000122,-0.00000764,0.00001435,0.000020 47,0.00002598,0.00687854,-0.00025211,0.02099057,-0.00381329,-0.0056586 4,-0.03079870,-0.00207820,-0.03725413,0.01549000,-0.00000533,0.0000163 8,-0.00003026,-0.00000989,0.00002325,0.00000385,0.00014638,0.04598735, -0.00000845,-0.00007073,0.00008936,-0.00005779,-0.00015343,-0.00019758 ,-0.00015944,0.00009170,-0.00020735,-0.00005134,0.00004609,0.00009440, 0.00003976,0.00135095,-0.00108108,-0.00014423,-0.00000722,0.00012162,0 .00094233,-0.00111978,-0.00114062,-0.00011950,-0.00008516,0.00011018,0 .00000658,-0.00005634,0.00001028,-0.00002993,0.00004913,0.00001129,-0. 00000169,0.00004518,0.00005072,-0.00001156,-0.00002410,-0.00002689,0.0 0001394,-0.00001329,-0.00003176,0.00002496,-0.00004085,0.00005522,-0.0 0002496,0.00001204,-0.00002679,0.00000267,0.00002089,-0.00003037,-0.01 129088,0.01145156,-0.02132177,-0.00185828,-0.01556536,-0.02257747,0.02 990497,0.01330088,-0.20209716,0.00005351,-0.00001811,-0.00004539,0.000 02931,0.00004978,-0.00004380,-0.02427585,-0.01201560,0.25755468,-0.000 00835,-0.00006092,-0.00037560,0.00019388,0.00004522,0.00019381,-0.0000 5555,0.00008115,0.00006324,-0.00002954,0.00006523,-0.00028637,-0.00217 060,0.00025071,0.00058929,-0.00024102,-0.00012644,-0.00026769,-0.00039 045,-0.00011139,-0.00164238,-0.00001618,-0.00013842,0.00019820,0.00001 062,-0.00004090,0.00001013,-0.00002582,0.00003766,0.00002739,-0.000084 63,-0.00000236,0.00010486,-0.00000896,-0.00001111,-0.00003386,0.000032 66,-0.00000922,-0.00000728,-0.00005429,-0.00007216,0.00015496,-0.00001 866,0.00000631,-0.00002685,0.00001913,0.00002973,0.00000033,-0.0370832 4,0.00870919,-0.00394932,-0.00824285,-0.01603531,-0.00022928,-0.169162 62,-0.05147771,0.04630472,0.00006144,0.00002141,0.00007616,0.00006840, 0.00001876,0.00005362,-0.00400481,-0.00384255,0.00701588,0.22121159,0. 00003673,-0.00002978,0.00001588,-0.00022258,-0.00021322,-0.00014340,0. 00035368,0.00003098,0.00022816,-0.00004386,0.00000936,-0.00022989,0.00 205875,-0.00049461,-0.00333062,0.00014066,0.00030036,0.00065165,-0.001 90967,-0.00235164,0.00288276,-0.00040469,0.00009451,-0.00065862,-0.000 00668,-0.00002260,0.00002858,0.00000413,0.00001368,-0.00001574,-0.0000 3372,0.00002924,0.00011893,-0.00000592,-0.00001134,-0.00000192,0.00001 334,-0.00000586,0.00000859,-0.00003927,0.00000178,-0.00002511,0.000000 46,-0.00000168,-0.00002066,0.00000750,0.00000788,-0.00001079,0.0194602 2,0.00070634,0.00499372,-0.02650512,-0.02780395,-0.00699480,-0.0515698 5,-0.04555298,0.01694755,0.00002639,0.00001797,-0.00000570,0.00001362, 0.00000697,0.00005742,-0.00403726,0.00497228,0.00275179,0.06266321,0.0 7029629,-0.00011794,0.00047087,-0.00072210,-0.00003649,0.00001089,0.00 011072,-0.00000967,-0.00003428,0.00011581,0.00019867,-0.00042001,-0.00 074114,-0.00106012,0.00042750,0.00084265,-0.00004700,-0.00007655,-0.00 031521,-0.00059144,-0.00109123,0.00091754,-0.00009934,0.00004242,-0.00 033401,0.00000742,-0.00002963,0.00001389,-0.00001256,0.00002727,0.0000 1405,0.00007493,0.00004967,-0.00000647,-0.00000561,-0.00001508,0.00002 385,-0.00001223,-0.00000838,-0.00001148,0.00008893,0.00000993,-0.00000 938,-0.00001346,0.00000736,0.00002391,-0.00001489,-0.00000101,-0.00001 169,-0.01217962,0.00069168,0.00383800,-0.00962429,-0.00897502,0.003503 50,0.05201146,0.01898088,-0.05399764,0.00010376,-0.00007138,-0.0001665 6,0.00003335,0.00012582,-0.00016269,0.01928015,0.00712607,-0.00926993, -0.04797401,-0.01724780,0.05634433||-0.00006731,-0.00002236,0.00015033 ,0.00003823,-0.00001336,0.00000090,0.00001492,0.00003670,0.00004864,-0 .00006720,-0.00002586,-0.00011509,-0.00000873,-0.00003443,-0.00004832, 0.00003516,-0.00001409,-0.00000597,-0.00003603,0.00002015,-0.00005579, 0.00003161,0.00003796,-0.00000782,-0.00000507,0.00002335,0.00000327,0. 00001232,-0.00002559,0.00000614,0.00000406,0.00003039,0.00001811,-0.00 001244,-0.00000701,-0.00000220,0.00000278,0.00000462,0.00000877,0.0000 3924,-0.00002137,0.00002008,-0.00001576,-0.00000759,0.00000198,-0.0000 0307,-0.00000368,-0.00000039,0.00008897,0.00000917,0.00003889,0.000047 36,0.00000736,0.00002826,-0.00006558,0.00000759,-0.00006551,0.00000792 ,-0.00001908,0.00003443,-0.00000654,0.00002057,-0.00003612,-0.00002348 ,-0.00000334,-0.00000317,-0.00001135,-0.00000010,-0.00001941|||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 20:22:24 2018.