Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6640. 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 16-Nov-2017 ****************************************** %chk=H:\y3com\exercise (2)\E2endoproduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.56838 -0.75331 0.76176 C -2.0718 -0.71581 0.4647 C -3.04426 1.64953 0.33659 C -4.1466 0.65358 0.68633 H -4.07892 -1.42242 0.02309 H -4.95223 0.70053 -0.09005 C -1.85514 -0.14071 -0.93233 H -0.75937 -0.12185 -1.16243 H -2.34623 -0.80383 -1.68936 C -2.43418 1.26579 -1.00875 H -1.63348 2.00059 -1.2788 H -3.22085 1.3185 -1.80397 H -3.46997 2.68505 0.28053 H -1.64609 -1.75132 0.52079 C -1.96091 1.59137 1.41007 H -1.15433 2.3291 1.16676 C -1.383 0.18442 1.48671 H -0.28202 0.20587 1.2833 O -2.51942 1.96665 2.67187 O -1.56671 -0.35551 2.79805 C -2.53609 0.67712 3.27002 H -2.16006 1.20023 4.12433 H -3.60578 0.70101 3.27951 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(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,14) 1.121 estimate D2E/DX2 ! ! R6 R(2,17) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,10) 1.5262 estimate D2E/DX2 ! ! R9 R(3,13) 1.121 estimate D2E/DX2 ! ! R10 R(3,15) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.1198 estimate D2E/DX2 ! ! R14 R(7,10) 1.5229 estimate D2E/DX2 ! ! R15 R(10,11) 1.1198 estimate D2E/DX2 ! ! R16 R(10,12) 1.1198 estimate D2E/DX2 ! ! R17 R(15,16) 1.1198 estimate D2E/DX2 ! ! R18 R(15,17) 1.523 estimate D2E/DX2 ! ! R19 R(15,19) 1.43 estimate D2E/DX2 ! ! R20 R(17,18) 1.1198 estimate D2E/DX2 ! ! R21 R(17,20) 1.43 estimate D2E/DX2 ! ! R22 R(19,21) 1.4216 estimate D2E/DX2 ! ! R23 R(20,21) 1.4929 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,14) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,17) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,14) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,17) 109.0639 estimate D2E/DX2 ! ! A9 A(14,2,17) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,13) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,15) 109.0651 estimate D2E/DX2 ! ! A13 A(10,3,13) 109.8752 estimate D2E/DX2 ! ! A14 A(10,3,15) 109.0672 estimate D2E/DX2 ! ! A15 A(13,3,15) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.4757 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.8738 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.4686 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.2543 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.2569 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,10,11) 109.4759 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.4711 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.2576 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.2551 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.4672 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.4719 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.8738 estimate D2E/DX2 ! ! A33 A(3,15,19) 109.4747 estimate D2E/DX2 ! ! A34 A(16,15,17) 110.2564 estimate D2E/DX2 ! ! A35 A(16,15,19) 107.4666 estimate D2E/DX2 ! ! A36 A(17,15,19) 110.2576 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.8743 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.4741 estimate D2E/DX2 ! ! A39 A(2,17,20) 109.4742 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.2578 estimate D2E/DX2 ! ! A41 A(15,17,20) 110.2562 estimate D2E/DX2 ! ! A42 A(18,17,20) 107.4643 estimate D2E/DX2 ! ! A43 A(15,19,21) 97.9207 estimate D2E/DX2 ! ! A44 A(17,20,21) 96.4396 estimate D2E/DX2 ! ! A45 A(19,21,20) 119.1302 estimate D2E/DX2 ! ! A46 A(19,21,22) 83.5896 estimate D2E/DX2 ! ! A47 A(19,21,23) 89.7248 estimate D2E/DX2 ! ! A48 A(20,21,22) 111.2463 estimate D2E/DX2 ! ! A49 A(20,21,23) 131.8658 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -61.7407 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 59.4798 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 58.7478 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 179.9683 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 179.2379 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -59.5415 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,17,20) -179.2968 estimate D2E/DX2 ! ! D26 D(14,2,17,15) 179.9743 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 58.7535 estimate D2E/DX2 ! ! D28 D(14,2,17,20) -58.8066 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,10,11) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 61.6739 estimate D2E/DX2 ! ! D38 D(13,3,10,7) 179.9679 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 58.7461 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -58.8166 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 59.4778 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -61.744 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 59.4837 estimate D2E/DX2 ! ! D46 D(4,3,15,19) -61.737 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 61.6822 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -59.5352 estimate D2E/DX2 ! ! D49 D(10,3,15,19) 179.2441 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -58.8097 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 179.973 estimate D2E/DX2 ! ! D52 D(13,3,15,19) 58.7523 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 118.5642 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.8021 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -118.4465 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0584 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0447 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 120.794 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -120.7038 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -120.7007 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0487 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 118.5509 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 120.7943 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -118.4563 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0458 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 107.2069 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -133.9813 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -13.7814 estimate D2E/DX2 ! ! D74 D(2,17,20,21) -107.9835 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 13.0043 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 133.2037 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 25.4605 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 136.2447 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -114.1235 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -25.3461 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -119.9081 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 94.1286 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 -3.568377 -0.753306 0.761760 2 6 0 -2.071802 -0.715805 0.464702 3 6 0 -3.044257 1.649526 0.336591 4 6 0 -4.146601 0.653583 0.686326 5 1 0 -4.078920 -1.422420 0.023091 6 1 0 -4.952226 0.700530 -0.090048 7 6 0 -1.855137 -0.140706 -0.932334 8 1 0 -0.759373 -0.121852 -1.162434 9 1 0 -2.346226 -0.803831 -1.689358 10 6 0 -2.434184 1.265788 -1.008749 11 1 0 -1.633484 2.000590 -1.278804 12 1 0 -3.220848 1.318498 -1.803972 13 1 0 -3.469972 2.685048 0.280535 14 1 0 -1.646093 -1.751319 0.520794 15 6 0 -1.960911 1.591375 1.410067 16 1 0 -1.154327 2.329097 1.166757 17 6 0 -1.383002 0.184419 1.486710 18 1 0 -0.282016 0.205870 1.283298 19 8 0 -2.519421 1.966647 2.671866 20 8 0 -1.566709 -0.355515 2.798054 21 6 0 -2.536092 0.677117 3.270019 22 1 0 -2.160058 1.200231 4.124332 23 1 0 -3.605783 0.701013 3.279509 --------------------------------------------------------------------- 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 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 H 2.739377 2.173254 3.257404 3.318024 2.513436 10 C 2.915105 2.495815 1.526232 2.486051 3.316069 11 H 3.935944 3.257413 2.173253 3.462936 4.403644 12 H 3.316041 3.256621 2.173195 2.738744 3.403980 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 2.915781 2.495815 1.526228 2.486061 3.936067 16 H 3.936098 3.256696 2.173207 3.462928 4.892351 17 C 2.486110 1.526220 2.495813 2.915169 3.462959 18 H 3.462974 2.173228 3.257357 3.935968 4.319251 19 O 3.485249 3.502497 2.414441 2.883439 4.575350 20 O 2.882951 2.414428 3.501734 3.483320 3.892289 21 C 3.066445 3.166323 3.131902 3.044629 4.163042 22 H 4.136008 4.131812 3.915437 4.008124 5.232639 23 H 2.907834 3.504798 3.142571 2.649402 3.916259 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 H 3.407658 1.119817 1.805782 0.000000 10 C 2.739354 1.522945 2.180404 2.180433 0.000000 11 H 3.757306 2.180440 2.298341 2.922556 1.119814 12 H 2.513383 2.180412 2.923190 2.298343 1.119820 13 H 2.504540 3.473274 4.160313 4.161197 2.179314 14 H 4.161155 2.179301 2.504934 2.504535 3.473259 15 C 3.462935 2.915156 3.316112 3.935977 2.486094 16 H 4.319239 3.316209 3.404155 4.403777 2.738884 17 C 3.935975 2.486039 2.738737 3.462925 2.915761 18 H 4.893019 2.739316 2.513340 3.757279 3.317942 19 O 3.892269 4.227584 4.707595 5.169702 3.747719 20 O 4.573630 3.747683 4.048686 4.576626 4.227634 21 C 4.138635 4.335009 4.841666 5.179255 4.320275 22 H 5.080049 5.240320 5.626697 6.152228 5.140813 23 H 3.628611 4.638197 5.339477 5.342348 4.481157 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 2.504538 2.504934 0.000000 14 H 4.161194 4.160309 4.802668 0.000000 15 C 2.739469 3.462940 2.179273 3.473258 0.000000 16 H 2.513619 3.757267 2.504856 4.160397 1.119826 17 C 3.318025 3.936039 3.473248 2.179287 1.522950 18 H 3.407617 4.405214 4.161120 2.504538 2.180454 19 O 4.048930 4.576595 2.671725 4.383273 1.430000 20 O 4.709189 5.168863 4.382390 2.672169 2.423279 21 C 4.822663 5.160005 3.720341 3.774605 2.150843 22 H 5.487416 6.023624 4.323810 4.686288 2.749525 23 H 5.133915 5.135294 3.598429 4.179094 2.644459 16 17 18 19 20 16 H 0.000000 17 C 2.180437 0.000000 18 H 2.298391 1.119825 0.000000 19 O 2.064026 2.423299 3.167718 0.000000 20 O 3.168332 1.430000 2.063995 2.513169 0.000000 21 C 3.010320 2.180037 3.041380 1.421602 1.492911 22 H 3.321608 2.931337 3.547854 1.681128 2.128713 23 H 3.622708 2.902025 3.908638 1.775174 2.346460 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 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 0.595785 0.718866 1.495132 2 6 0 0.716282 1.271953 0.077754 3 6 0 0.643506 -1.286768 0.010468 4 6 0 0.551722 -0.802917 1.455059 5 1 0 1.467614 1.065516 2.106481 6 1 0 1.400534 -1.231074 2.046828 7 6 0 1.993590 0.733176 -0.560679 8 1 0 2.095349 1.145036 -1.597027 9 1 0 2.880550 1.080934 0.027842 10 6 0 1.950638 -0.788655 -0.600003 11 1 0 2.031609 -1.151658 -1.656249 12 1 0 2.815151 -1.215735 -0.030602 13 1 0 0.611614 -2.406945 -0.019002 14 1 0 0.748139 2.392123 0.107230 15 6 0 -0.527591 -0.713366 -0.782700 16 1 0 -0.474007 -1.074653 -1.841289 17 6 0 -0.484676 0.808439 -0.742126 18 1 0 -0.410132 1.222035 -1.780100 19 8 0 -1.757082 -1.188965 -0.228572 20 8 0 -1.685820 1.322274 -0.160641 21 6 0 -2.176765 0.022501 0.385569 22 1 0 -3.128497 -0.237428 -0.028608 23 1 0 -2.069657 -0.433994 1.347359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9895677 1.2198093 1.0783880 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.125869788701 1.358459161221 2.825390749454 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 1.353577172433 2.403642492316 0.146933397363 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 1.216049643479 -2.431638931894 0.019780816200 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 1.042603315050 -1.517293630111 2.749662921080 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.773389437023 2.013533120290 3.980671280493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.646626027053 -2.326392723174 3.867944953115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.767339810354 1.385502387549 -1.059529054775 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.959636250230 2.163804436996 -3.017943107979 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 24 - 24 5.443450478132 2.042669055024 0.052614171892 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 C10 Shell 10 SP 6 bf 25 - 28 3.686171565112 -1.490342495656 -1.133840618091 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 H11 Shell 11 S 6 bf 29 - 29 3.839184422841 -2.176317897959 -3.129857497498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.319865076815 -2.297405448770 -0.057828487508 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 31 - 31 1.155782812974 -4.548466359825 -0.035908254096 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 H14 Shell 14 S 6 bf 32 - 32 1.413778180361 4.520456612466 0.202636093783 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 C15 Shell 15 SP 6 bf 33 - 36 -0.997002378654 -1.348065866417 -1.479087842008 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 H16 Shell 16 S 6 bf 37 - 37 -0.895742952613 -2.030799634249 -3.479531683164 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 C17 Shell 17 SP 6 bf 38 - 41 -0.915904173906 1.527727788959 -1.402415320496 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 H18 Shell 18 S 6 bf 42 - 42 -0.775036406314 2.309311664682 -3.363900596434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.320403642064 -2.246818669746 -0.431939115009 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.185738428275 2.498736456570 -0.303568140805 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.113489530572 0.042520422164 0.728618927080 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.912003475082 -0.448673115647 -0.054061530211 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 -3.911084560693 -0.820129973213 2.546138849271 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 389.7081190520 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=911121. 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) = 0.585315451114E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.18684 -1.11955 -1.07334 -0.97129 -0.95419 Alpha occ. eigenvalues -- -0.92461 -0.87173 -0.79750 -0.76824 -0.74541 Alpha occ. eigenvalues -- -0.66861 -0.63772 -0.62972 -0.61483 -0.57275 Alpha occ. eigenvalues -- -0.54959 -0.54208 -0.52446 -0.51490 -0.49156 Alpha occ. eigenvalues -- -0.48981 -0.48141 -0.47525 -0.45814 -0.45030 Alpha occ. eigenvalues -- -0.42492 -0.41338 -0.37484 -0.35070 -0.32722 Alpha virt. eigenvalues -- -0.01180 0.07001 0.08160 0.09311 0.12103 Alpha virt. eigenvalues -- 0.12252 0.13124 0.13450 0.14141 0.14620 Alpha virt. eigenvalues -- 0.15350 0.15530 0.16493 0.17964 0.18552 Alpha virt. eigenvalues -- 0.18615 0.19812 0.20174 0.20285 0.20430 Alpha virt. eigenvalues -- 0.20920 0.21235 0.21329 0.21366 0.21646 Alpha virt. eigenvalues -- 0.21890 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18684 -1.11955 -1.07334 -0.97129 -0.95419 1 1 C 1S 0.11281 -0.19490 -0.01506 -0.19207 -0.01010 2 1PX -0.00467 -0.03730 -0.01934 -0.04399 -0.02762 3 1PY -0.02352 0.02911 0.02864 -0.07230 0.07221 4 1PZ -0.06411 0.09098 -0.00824 0.07464 -0.05186 5 2 C 1S 0.18801 -0.31689 0.04398 -0.38330 0.22182 6 1PX -0.04136 -0.04111 -0.07933 -0.08406 -0.11149 7 1PY -0.06334 0.08325 0.02373 -0.02260 0.01896 8 1PZ -0.01928 0.02181 -0.01604 -0.00906 -0.07054 9 3 C 1S 0.19849 -0.28431 -0.15368 0.38580 -0.17751 10 1PX -0.04618 -0.06464 0.00650 -0.05877 -0.16509 11 1PY 0.06629 -0.08297 -0.00813 -0.02736 0.02137 12 1PZ -0.01621 0.01442 0.00821 -0.05814 -0.05867 13 4 C 1S 0.11703 -0.18323 -0.07645 0.08742 -0.16680 14 1PX -0.00586 -0.04273 -0.00967 -0.00478 -0.05592 15 1PY 0.02461 -0.03836 0.00998 -0.09568 0.02510 16 1PZ -0.06581 0.08113 0.03692 -0.08571 0.02948 17 5 H 1S 0.03304 -0.07745 -0.01165 -0.09827 -0.02027 18 6 H 1S 0.03398 -0.07391 -0.03214 0.03401 -0.09794 19 7 C 1S 0.12228 -0.32736 -0.06984 -0.32169 -0.11334 20 1PX -0.04975 0.07769 -0.00380 0.04680 -0.08763 21 1PY -0.02155 0.05224 0.03288 -0.09594 0.12663 22 1PZ 0.01572 -0.03496 -0.00539 -0.04609 -0.00045 23 8 H 1S 0.04527 -0.12154 -0.02198 -0.13754 -0.02836 24 9 H 1S 0.03962 -0.12122 -0.02893 -0.15347 -0.06753 25 10 C 1S 0.12297 -0.32160 -0.11892 0.08850 -0.35452 26 1PX -0.04955 0.07029 0.02534 -0.09611 -0.01692 27 1PY 0.02286 -0.05846 -0.00130 -0.14471 0.01899 28 1PZ 0.01709 -0.03672 -0.01386 0.01416 -0.03994 29 11 H 1S 0.04570 -0.11850 -0.04686 0.05511 -0.14070 30 12 H 1S 0.03986 -0.11906 -0.04800 0.03335 -0.18080 31 13 H 1S 0.06156 -0.08722 -0.06513 0.18457 -0.08610 32 14 H 1S 0.05639 -0.10300 0.03074 -0.18105 0.10343 33 15 C 1S 0.35698 -0.07130 -0.11491 0.34881 0.28521 34 1PX -0.08623 -0.20155 0.04070 0.08154 -0.04835 35 1PY 0.05770 -0.03485 0.11506 -0.08563 0.08088 36 1PZ 0.09370 0.01926 -0.05237 0.00550 -0.04842 37 16 H 1S 0.10909 -0.04145 -0.04394 0.16510 0.12844 38 17 C 1S 0.32606 -0.14461 0.24165 -0.00620 0.36750 39 1PX -0.06094 -0.14475 -0.17188 -0.10210 0.10750 40 1PY -0.07588 0.00039 0.10683 -0.12226 -0.03593 41 1PZ 0.07235 -0.01339 0.08100 -0.04740 -0.04595 42 18 H 1S 0.10095 -0.06456 0.08226 -0.00993 0.17727 43 19 O 1S 0.45230 0.40408 -0.41836 -0.10928 0.03699 44 1PX 0.08829 -0.02009 -0.04266 0.19304 0.16059 45 1PY 0.20380 0.13614 -0.05591 -0.06730 -0.04331 46 1PZ 0.01473 0.03385 -0.02003 -0.11285 -0.11765 47 20 O 1S 0.29128 0.10156 0.70379 0.09388 -0.26686 48 1PX 0.08394 -0.03762 0.11673 -0.00041 0.15476 49 1PY -0.15886 -0.06453 -0.13783 -0.00553 0.07163 50 1PZ -0.01842 0.00762 -0.02977 -0.02029 -0.09427 51 21 C 1S 0.32055 0.23938 0.01891 -0.17908 -0.29718 52 1PX 0.11071 0.01895 0.04161 0.05142 0.06038 53 1PY -0.06579 -0.09484 0.25519 0.10520 -0.03627 54 1PZ -0.10533 -0.06546 -0.03080 -0.01246 -0.00816 55 22 H 1S 0.12475 0.11963 -0.02533 -0.11551 -0.15823 56 23 H 1S 0.12479 0.09483 -0.04066 -0.10005 -0.13327 6 7 8 9 10 O O O O O Eigenvalues -- -0.92461 -0.87173 -0.79750 -0.76824 -0.74541 1 1 C 1S 0.44142 -0.13403 0.09068 -0.21756 -0.31900 2 1PX 0.03531 -0.05413 0.04672 -0.05241 -0.04641 3 1PY -0.11262 0.00070 0.02453 0.16841 -0.19677 4 1PZ -0.02766 -0.01178 0.00789 -0.15244 0.05349 5 2 C 1S 0.10093 -0.02335 -0.01273 0.31893 -0.14482 6 1PX -0.07397 -0.09245 0.21775 0.00975 0.09310 7 1PY -0.02941 -0.03457 -0.02950 0.13485 -0.01979 8 1PZ 0.19101 -0.08470 0.08158 -0.04584 -0.25793 9 3 C 1S 0.12054 0.05711 -0.05696 0.33548 0.10815 10 1PX -0.06630 -0.01274 -0.20850 -0.06352 -0.09566 11 1PY 0.02176 0.03461 0.03928 -0.13121 -0.01839 12 1PZ 0.19241 -0.05385 -0.07384 -0.05384 0.26079 13 4 C 1S 0.44870 -0.07427 -0.06737 -0.20781 0.34672 14 1PX 0.04272 -0.03766 -0.04681 -0.07212 0.04258 15 1PY 0.10701 -0.03108 0.06210 -0.16204 -0.17732 16 1PZ -0.02599 -0.02973 0.01250 -0.16786 -0.04097 17 5 H 1S 0.18996 -0.08930 0.07109 -0.14612 -0.18676 18 6 H 1S 0.19364 -0.05259 -0.06234 -0.14758 0.20659 19 7 C 1S -0.32714 -0.13021 0.24486 -0.04985 0.28979 20 1PX -0.05636 -0.04919 0.03967 -0.14073 0.06006 21 1PY 0.07239 -0.01421 0.11380 0.15107 0.14631 22 1PZ 0.09332 -0.03292 0.02643 0.04502 -0.07950 23 8 H 1S -0.18195 -0.04614 0.11804 -0.02456 0.21054 24 9 H 1S -0.12954 -0.09332 0.15549 -0.04986 0.15776 25 10 C 1S -0.31189 -0.02720 -0.22874 -0.13517 -0.27978 26 1PX -0.06425 -0.06005 -0.01365 -0.16335 -0.03078 27 1PY -0.08254 -0.03989 0.14751 -0.09804 0.15771 28 1PZ 0.09138 -0.01666 -0.02758 0.03824 0.08020 29 11 H 1S -0.17480 0.00050 -0.11249 -0.07215 -0.20316 30 12 H 1S -0.12196 -0.03598 -0.14856 -0.10445 -0.14785 31 13 H 1S 0.04035 0.00474 -0.04402 0.22537 0.05710 32 14 H 1S 0.03096 -0.03392 -0.01766 0.21787 -0.07867 33 15 C 1S -0.06973 0.08144 0.32307 -0.08753 -0.07528 34 1PX 0.03065 0.18219 -0.00861 0.14120 0.00631 35 1PY -0.01137 0.19975 -0.10439 -0.21230 0.03963 36 1PZ 0.08783 -0.05049 -0.03614 0.13444 0.07758 37 16 H 1S -0.07323 0.03405 0.17600 -0.06788 -0.08584 38 17 C 1S -0.06479 0.20376 -0.30102 -0.15784 0.09128 39 1PX 0.01838 0.10012 0.00390 0.13548 -0.02233 40 1PY 0.00873 -0.13038 -0.23720 0.16068 0.04584 41 1PZ 0.08880 -0.05899 0.01651 0.14545 -0.09440 42 18 H 1S -0.07143 0.09580 -0.18619 -0.10673 0.10317 43 19 O 1S -0.06453 -0.42990 -0.20632 0.07782 -0.00166 44 1PX -0.01357 -0.19170 0.20941 -0.00614 -0.02312 45 1PY -0.00103 0.16919 0.03114 -0.09466 -0.00128 46 1PZ 0.05223 0.16728 -0.12492 0.09451 0.06188 47 20 O 1S -0.03761 -0.31924 0.06288 0.13459 0.00868 48 1PX -0.00437 -0.05011 -0.28738 -0.04146 0.04740 49 1PY -0.00170 -0.13811 -0.12455 0.08897 0.02535 50 1PZ 0.04115 0.04877 0.18564 0.10599 -0.08112 51 21 C 1S 0.04715 0.43532 0.14446 0.04629 -0.02669 52 1PX 0.00235 -0.10253 0.00233 -0.03141 0.00387 53 1PY -0.00358 -0.05499 0.20784 0.00031 -0.04890 54 1PZ 0.04231 0.08395 0.00374 0.07477 0.00710 55 22 H 1S 0.01254 0.23879 0.03528 0.02300 -0.01125 56 23 H 1S 0.05041 0.24186 0.02890 0.06120 0.00702 11 12 13 14 15 O O O O O Eigenvalues -- -0.66861 -0.63772 -0.62972 -0.61483 -0.57275 1 1 C 1S -0.07247 0.21717 -0.04586 -0.02184 -0.12610 2 1PX -0.13385 0.03149 -0.06721 -0.09296 -0.01950 3 1PY -0.05127 -0.00112 -0.17232 -0.11995 -0.01403 4 1PZ -0.13123 0.11749 -0.08644 0.09175 -0.13406 5 2 C 1S -0.01974 -0.20887 0.01899 0.06445 0.04054 6 1PX -0.12709 -0.00584 -0.03178 -0.16197 0.04596 7 1PY -0.15288 -0.09043 -0.27346 0.14532 -0.03067 8 1PZ 0.02441 0.07589 -0.13479 -0.16263 0.05328 9 3 C 1S -0.06319 0.08679 -0.05814 -0.17426 -0.09728 10 1PX -0.08022 -0.17847 0.02549 -0.10009 0.01718 11 1PY 0.16391 0.03237 0.29585 -0.04915 0.13772 12 1PZ 0.07755 -0.19130 -0.05468 -0.01796 0.07922 13 4 C 1S -0.03074 -0.12283 0.04475 0.20694 0.01279 14 1PX -0.11415 -0.11940 -0.01459 0.00740 0.03193 15 1PY 0.04358 0.17606 0.13140 0.00099 -0.04427 16 1PZ -0.11480 -0.01504 -0.03864 0.21130 -0.04578 17 5 H 1S -0.15829 0.16632 -0.13596 -0.04520 -0.12887 18 6 H 1S -0.11947 -0.16859 -0.04383 0.18960 0.02171 19 7 C 1S 0.02448 0.10085 -0.02884 -0.06220 -0.02347 20 1PX 0.03320 0.11437 -0.27003 -0.03639 0.07815 21 1PY -0.13869 -0.01797 -0.16455 0.01005 -0.11436 22 1PZ -0.00295 -0.10231 -0.05680 -0.25630 0.38660 23 8 H 1S -0.02459 0.11288 -0.03942 0.13236 -0.28467 24 9 H 1S -0.00515 0.07007 -0.21392 -0.13470 0.14465 25 10 C 1S 0.06710 -0.08055 0.01154 0.06757 0.03356 26 1PX 0.07551 -0.10363 -0.20510 0.13934 0.17183 27 1PY 0.11361 0.11120 0.16146 -0.05761 0.07126 28 1PZ 0.00893 -0.12829 -0.04185 -0.26464 0.35051 29 11 H 1S -0.00207 0.01327 -0.01658 0.22296 -0.21785 30 12 H 1S 0.03894 -0.16271 -0.15816 0.03436 0.21336 31 13 H 1S -0.13389 0.02536 -0.21937 -0.04288 -0.14174 32 14 H 1S -0.10960 -0.15021 -0.17336 0.12164 0.00153 33 15 C 1S -0.05568 0.05018 -0.02425 0.05423 0.13463 34 1PX -0.04964 0.26316 0.16262 -0.05349 -0.01503 35 1PY 0.09706 -0.09573 0.06145 -0.18529 -0.06384 36 1PZ 0.34957 0.03592 -0.03663 -0.06477 -0.17098 37 16 H 1S -0.26202 0.03597 -0.00060 0.11757 0.18999 38 17 C 1S -0.01039 0.00162 -0.02901 -0.00430 -0.00796 39 1PX 0.00474 -0.11651 0.25324 0.18975 0.01408 40 1PY -0.09587 0.09558 -0.08189 0.14902 0.03350 41 1PZ 0.32028 -0.02923 -0.00227 0.01415 -0.06886 42 18 H 1S -0.22108 0.03957 -0.02417 0.04745 0.04525 43 19 O 1S -0.06983 0.01715 0.21074 0.01746 -0.00403 44 1PX 0.26244 -0.09716 -0.21168 0.21002 0.05368 45 1PY 0.06723 -0.09780 -0.15830 -0.18132 -0.13226 46 1PZ 0.15805 0.29445 -0.02578 0.00598 0.02607 47 20 O 1S -0.10772 0.12905 0.18469 0.05448 0.12004 48 1PX 0.17801 0.22552 -0.26141 -0.03695 0.02716 49 1PY -0.11581 0.26898 0.12013 0.11367 0.27224 50 1PZ 0.16033 -0.15251 0.11701 0.22186 0.00195 51 21 C 1S -0.02914 -0.03517 -0.07882 0.11994 0.04151 52 1PX 0.29866 -0.00925 -0.12789 0.01443 -0.08372 53 1PY 0.02389 -0.26460 0.06146 0.08406 -0.09232 54 1PZ 0.14892 0.23155 -0.09237 0.32220 0.29088 55 22 H 1S -0.23719 -0.03162 0.06349 -0.03948 0.01471 56 23 H 1S 0.08500 0.18822 -0.11078 0.24557 0.22255 16 17 18 19 20 O O O O O Eigenvalues -- -0.54959 -0.54208 -0.52446 -0.51490 -0.49156 1 1 C 1S -0.10555 0.10178 -0.04385 0.00770 0.02322 2 1PX -0.11908 -0.18632 0.02431 0.01852 -0.19114 3 1PY -0.05997 -0.03597 0.01569 -0.03528 -0.26147 4 1PZ -0.15128 -0.15093 0.00774 -0.04573 -0.22031 5 2 C 1S 0.10280 -0.03440 -0.01555 0.01040 0.01275 6 1PX -0.03205 -0.31147 -0.03368 0.09615 0.21565 7 1PY 0.13983 -0.08099 -0.12547 -0.08202 0.07077 8 1PZ 0.09056 0.13080 -0.02028 -0.00349 0.12486 9 3 C 1S -0.07336 0.04117 -0.00882 0.01796 0.00200 10 1PX -0.08819 -0.19666 0.19858 0.10536 0.14124 11 1PY 0.12728 -0.09843 -0.11494 0.02329 0.11102 12 1PZ 0.00130 0.12532 -0.14515 0.02603 0.05297 13 4 C 1S 0.15636 0.02144 -0.02587 -0.01889 0.09272 14 1PX 0.01390 -0.17617 0.15455 0.00486 -0.16371 15 1PY -0.04691 0.08029 -0.05447 0.04653 0.26377 16 1PZ 0.04989 -0.16093 0.18781 -0.06467 -0.17723 17 5 H 1S -0.19670 -0.11476 0.00119 -0.02311 -0.26562 18 6 H 1S 0.11934 -0.16764 0.15942 -0.05674 -0.20312 19 7 C 1S -0.01558 0.02317 0.06663 0.05358 -0.02471 20 1PX 0.01921 0.31489 0.00495 -0.26627 -0.01321 21 1PY -0.00340 -0.06859 0.02700 -0.23196 0.30354 22 1PZ -0.06467 -0.08191 0.05123 -0.03143 0.02015 23 8 H 1S 0.02904 0.07047 0.00049 -0.03346 0.06311 24 9 H 1S -0.02690 0.14275 0.06270 -0.19943 0.05086 25 10 C 1S 0.01925 -0.04345 -0.04931 0.05045 0.00328 26 1PX 0.02614 0.23847 -0.19209 -0.22762 -0.09712 27 1PY 0.01873 0.07083 0.01159 0.24308 -0.29247 28 1PZ -0.16338 -0.02196 0.06674 -0.00040 -0.10094 29 11 H 1S 0.12048 -0.00849 -0.08073 -0.04671 0.14721 30 12 H 1S -0.03748 0.07976 -0.10829 -0.17901 -0.01586 31 13 H 1S -0.12514 0.09610 0.08026 -0.01148 -0.08717 32 14 H 1S 0.15086 -0.07719 -0.10398 -0.05440 0.06651 33 15 C 1S 0.15774 -0.02840 -0.02006 -0.08286 -0.05964 34 1PX 0.05050 0.02046 0.06789 -0.26140 -0.02707 35 1PY -0.03283 -0.12196 0.00325 -0.28245 0.02266 36 1PZ -0.12579 -0.00677 -0.29592 -0.00676 -0.15983 37 16 H 1S 0.17342 0.01958 0.19436 0.02198 0.08752 38 17 C 1S -0.18534 0.09545 0.02932 -0.05389 -0.06193 39 1PX -0.12562 0.04531 -0.08326 -0.19628 -0.20744 40 1PY -0.02185 0.11217 -0.05213 0.29765 -0.03105 41 1PZ 0.28974 0.11571 0.30471 -0.02877 -0.18658 42 18 H 1S -0.29983 0.00753 -0.20986 0.06634 0.08813 43 19 O 1S -0.15518 0.06992 0.14897 -0.13497 0.06302 44 1PX -0.16526 -0.11386 -0.24145 0.26537 -0.05530 45 1PY 0.30602 -0.25117 -0.25625 0.04844 -0.12792 46 1PZ -0.03610 -0.24416 -0.06890 -0.26964 0.01877 47 20 O 1S 0.04998 -0.10460 -0.13131 -0.12852 -0.05178 48 1PX 0.21890 0.04685 0.34244 0.20591 -0.01506 49 1PY 0.19471 -0.09984 -0.27668 -0.08540 -0.18078 50 1PZ -0.16196 0.01948 0.20599 -0.22185 -0.11237 51 21 C 1S -0.07823 0.04504 0.01848 0.13310 0.00506 52 1PX -0.08843 -0.30345 0.10470 -0.13372 0.13390 53 1PY -0.27411 0.15036 0.08635 0.02986 0.04933 54 1PZ -0.18818 -0.10060 0.12102 0.06960 0.10724 55 22 H 1S 0.10653 0.24943 -0.08054 0.13041 -0.12451 56 23 H 1S -0.11319 -0.09472 0.06655 0.09278 0.09320 21 22 23 24 25 O O O O O Eigenvalues -- -0.48981 -0.48141 -0.47525 -0.45814 -0.45030 1 1 C 1S -0.09944 0.01960 -0.05306 0.03522 0.02500 2 1PX 0.07632 0.01575 -0.00485 -0.15767 0.02184 3 1PY 0.10951 0.31649 -0.09923 -0.12924 -0.06191 4 1PZ 0.08917 -0.25682 -0.11712 -0.01922 0.09905 5 2 C 1S -0.01505 0.03618 0.09563 0.00303 0.04455 6 1PX 0.04315 0.03083 0.19823 -0.14707 0.15807 7 1PY 0.35913 -0.08493 -0.28453 0.13235 0.01256 8 1PZ 0.07053 0.33925 -0.03660 0.02363 -0.13444 9 3 C 1S 0.01532 -0.02155 -0.09406 0.02123 -0.03256 10 1PX -0.16473 -0.02721 -0.25189 -0.02482 -0.21865 11 1PY 0.34216 -0.15323 -0.25346 -0.12544 -0.09156 12 1PZ -0.04539 0.31459 -0.13551 -0.09873 0.08444 13 4 C 1S 0.06511 0.02230 0.03626 0.04762 0.00247 14 1PX 0.04722 0.01696 0.01794 -0.08070 -0.11109 15 1PY -0.13997 -0.32827 -0.00414 0.13069 0.06152 16 1PZ 0.00792 -0.16279 0.23213 0.08861 -0.05271 17 5 H 1S 0.05980 -0.01939 -0.11146 -0.11327 0.04902 18 6 H 1S 0.10811 0.05000 0.13568 -0.02387 -0.09811 19 7 C 1S -0.04781 0.00948 0.02376 0.01443 0.01046 20 1PX 0.10315 -0.04895 -0.14619 0.16544 -0.34336 21 1PY -0.15209 -0.20767 0.01841 -0.27739 -0.07221 22 1PZ 0.08087 -0.13066 0.38063 0.12744 -0.18725 23 8 H 1S -0.11808 0.03901 -0.26862 -0.15154 0.09520 24 9 H 1S 0.03522 -0.13067 0.07863 0.09303 -0.31183 25 10 C 1S 0.05924 -0.01751 -0.02233 0.00756 -0.00132 26 1PX -0.06655 0.05022 0.16012 -0.06906 0.37512 27 1PY 0.16489 0.21232 -0.03591 0.27110 0.08033 28 1PZ -0.09099 -0.23337 -0.30926 -0.00569 0.23300 29 11 H 1S 0.04860 0.11476 0.23196 -0.06344 -0.17233 30 12 H 1S -0.08856 -0.13388 -0.02151 -0.12566 0.30200 31 13 H 1S -0.24832 0.10457 0.16055 0.11135 0.06243 32 14 H 1S 0.26884 -0.03875 -0.17267 0.10413 0.03075 33 15 C 1S 0.03563 -0.02428 -0.01749 -0.08375 0.03489 34 1PX 0.22917 -0.06923 0.07260 0.07563 0.15205 35 1PY -0.04120 0.16870 -0.06638 -0.18127 -0.10454 36 1PZ 0.15856 -0.18287 0.12555 -0.16657 -0.11993 37 16 H 1S -0.07851 0.08597 -0.07650 0.13866 0.14583 38 17 C 1S 0.00311 -0.00591 0.03696 -0.05007 -0.07718 39 1PX -0.17373 -0.07077 -0.03316 0.12459 -0.09222 40 1PY 0.00117 -0.17435 0.00217 0.22421 0.00634 41 1PZ -0.06652 -0.14878 -0.00104 -0.15953 0.03304 42 18 H 1S 0.03757 0.05546 0.00648 0.17189 -0.06904 43 19 O 1S 0.11258 0.04533 -0.00616 -0.02218 0.02067 44 1PX -0.02619 -0.08854 0.05459 -0.08894 -0.12721 45 1PY -0.32016 -0.07187 -0.09114 0.28466 -0.08284 46 1PZ 0.11786 0.07382 0.13023 0.13504 0.19836 47 20 O 1S -0.11352 0.04621 -0.01831 -0.01797 -0.03706 48 1PX 0.01057 -0.10129 -0.02939 -0.11455 0.03665 49 1PY -0.29804 0.03209 -0.10263 -0.12270 -0.23247 50 1PZ -0.11772 -0.00291 -0.19256 0.16033 -0.12965 51 21 C 1S 0.01988 -0.03307 -0.00215 0.00387 -0.01926 52 1PX -0.06010 0.10262 -0.06197 0.33831 0.11015 53 1PY 0.13810 -0.02001 0.00254 -0.00071 -0.01944 54 1PZ -0.02654 0.12620 -0.06223 -0.17162 -0.08289 55 22 H 1S 0.04389 -0.12134 0.05306 -0.20019 -0.06328 56 23 H 1S -0.03354 0.08930 -0.03776 -0.08902 -0.03909 26 27 28 29 30 O O O O O Eigenvalues -- -0.42492 -0.41338 -0.37484 -0.35070 -0.32722 1 1 C 1S 0.04150 0.02622 0.00683 -0.01446 -0.14777 2 1PX -0.15112 -0.16344 -0.04111 0.08084 0.50149 3 1PY 0.04183 -0.20065 0.00680 -0.11193 -0.30902 4 1PZ -0.29178 0.13413 -0.15165 -0.06356 -0.24294 5 2 C 1S 0.04253 0.00882 -0.05277 -0.03974 0.01102 6 1PX -0.13894 0.05690 0.24517 0.08132 -0.05964 7 1PY -0.06205 0.28402 0.03275 0.06664 0.06900 8 1PZ 0.27684 -0.05099 0.22296 0.05087 -0.00404 9 3 C 1S -0.03634 0.00990 0.03237 -0.05491 0.01461 10 1PX 0.11322 0.07083 -0.18622 0.13359 -0.07411 11 1PY -0.03966 -0.28305 0.02242 -0.08784 -0.06211 12 1PZ -0.30042 -0.05994 -0.18748 0.09877 -0.01390 13 4 C 1S -0.04740 0.02389 -0.00142 -0.01640 -0.14933 14 1PX 0.16734 -0.15189 0.03050 0.09146 0.52451 15 1PY 0.01652 0.20425 0.01573 0.10938 0.29369 16 1PZ 0.30578 0.13955 0.14122 -0.09052 -0.22492 17 5 H 1S -0.20759 -0.07712 -0.10910 -0.03208 -0.00477 18 6 H 1S 0.21815 -0.08197 0.09174 -0.04996 -0.00106 19 7 C 1S 0.00339 0.03456 0.00918 0.00349 -0.06145 20 1PX 0.07867 -0.03257 -0.12101 -0.01630 0.11268 21 1PY 0.00234 -0.21472 0.00766 -0.02549 -0.06969 22 1PZ -0.25424 0.03197 -0.05516 -0.00914 -0.08380 23 8 H 1S 0.20877 -0.08297 0.05242 0.00295 0.02292 24 9 H 1S -0.06213 -0.04895 -0.11181 -0.02430 -0.01492 25 10 C 1S -0.00557 0.03719 -0.00199 0.00477 -0.06232 26 1PX -0.06976 -0.05198 0.09709 -0.03928 0.12185 27 1PY -0.01868 0.21324 0.00842 0.02543 0.06826 28 1PZ 0.25464 0.03450 0.05696 -0.01827 -0.08055 29 11 H 1S -0.20761 -0.07658 -0.05254 0.01384 0.02259 30 12 H 1S 0.07177 -0.07197 0.09500 -0.04719 -0.01165 31 13 H 1S 0.01710 0.24952 0.00591 0.04641 0.07676 32 14 H 1S -0.02575 0.25023 0.01329 0.04455 0.07696 33 15 C 1S 0.01946 0.02994 0.02149 0.02594 0.01208 34 1PX 0.04266 -0.11477 0.11295 -0.09562 0.03378 35 1PY -0.03729 0.32909 0.01596 0.04749 0.00427 36 1PZ 0.09512 0.06631 0.20256 -0.08246 0.03496 37 16 H 1S -0.05868 -0.14599 -0.18151 0.09833 -0.03368 38 17 C 1S -0.01130 0.03430 -0.01618 0.02308 0.01271 39 1PX -0.03916 -0.09884 -0.14632 -0.06119 0.02731 40 1PY -0.02569 -0.32719 0.00083 -0.04497 -0.00649 41 1PZ -0.05561 0.04411 -0.24113 -0.03846 0.02779 42 18 H 1S 0.02898 -0.13884 0.21522 0.04673 -0.02504 43 19 O 1S -0.00330 0.02991 0.01566 -0.01915 0.00681 44 1PX 0.18069 -0.03501 -0.19252 0.32167 -0.07319 45 1PY -0.07710 -0.13241 0.10826 -0.12829 0.02256 46 1PZ 0.20856 -0.11762 -0.29743 0.54596 -0.10108 47 20 O 1S -0.00152 0.04071 -0.01243 -0.01190 0.00546 48 1PX -0.20073 -0.05585 0.29987 0.23326 -0.05426 49 1PY -0.05269 0.12638 0.12584 0.06837 -0.01118 50 1PZ -0.27956 -0.09067 0.48101 0.39250 -0.06832 51 21 C 1S 0.00239 -0.05075 0.00457 -0.02852 0.02197 52 1PX -0.04457 -0.12614 0.00302 -0.22894 0.05827 53 1PY 0.00278 -0.01071 0.02952 0.01189 -0.00538 54 1PZ -0.02442 0.14066 0.02172 -0.20697 0.07806 55 22 H 1S 0.02060 0.03417 0.02191 0.23293 -0.06666 56 23 H 1S -0.00551 0.08247 -0.02583 -0.24391 0.06231 31 32 33 34 35 V V V V V Eigenvalues -- -0.01180 0.07001 0.08160 0.09311 0.12103 1 1 C 1S 0.21755 -0.02154 0.00978 0.02433 0.02768 2 1PX -0.56491 0.01532 -0.00639 -0.01906 0.00809 3 1PY 0.16719 -0.01456 0.00790 0.01686 0.07467 4 1PZ 0.23334 0.01453 -0.00157 -0.00085 -0.04833 5 2 C 1S -0.05073 -0.04644 0.00666 -0.01726 -0.02209 6 1PX 0.00199 0.00276 0.04012 0.21395 0.14209 7 1PY 0.03657 0.02653 0.00016 0.00306 0.06100 8 1PZ -0.10711 0.06190 -0.00265 0.02665 -0.00663 9 3 C 1S 0.05123 0.02244 0.05195 -0.02192 0.01775 10 1PX -0.00146 -0.02498 0.02827 0.21575 -0.08162 11 1PY 0.03181 0.01985 0.03419 -0.02097 0.06024 12 1PZ 0.10894 -0.03207 -0.06605 0.03190 0.05056 13 4 C 1S -0.21545 0.00869 0.02836 0.02263 -0.03436 14 1PX 0.56750 -0.01086 -0.01914 -0.01749 -0.00256 15 1PY 0.14195 -0.00412 -0.01619 -0.01555 0.07705 16 1PZ -0.22118 -0.00341 -0.01786 -0.00293 0.07735 17 5 H 1S -0.12930 0.00512 -0.00678 -0.02786 -0.04498 18 6 H 1S 0.12893 0.00022 -0.00829 -0.02760 0.03033 19 7 C 1S 0.04996 0.03877 -0.01993 -0.06180 -0.03445 20 1PX -0.09543 -0.07483 0.02638 0.12511 0.07217 21 1PY 0.05881 0.05120 0.01033 -0.04278 -0.01277 22 1PZ 0.06458 0.03771 -0.01361 -0.06131 -0.02679 23 8 H 1S -0.04758 0.00787 -0.01417 -0.02479 -0.00520 24 9 H 1S 0.00490 -0.02160 -0.00904 -0.02544 -0.01995 25 10 C 1S -0.04881 -0.01003 -0.04843 -0.06021 0.02911 26 1PX 0.09699 0.02849 0.09407 0.12283 -0.05176 27 1PY 0.05588 0.03259 0.04872 0.03386 -0.00578 28 1PZ -0.06059 -0.01181 -0.04562 -0.05668 0.02436 29 11 H 1S 0.04735 0.00380 -0.01653 -0.02460 0.01008 30 12 H 1S -0.00455 0.01795 0.01622 -0.02758 0.00201 31 13 H 1S 0.01015 0.02967 0.02778 0.01643 0.10419 32 14 H 1S -0.01121 -0.03321 -0.01078 0.02188 -0.10718 33 15 C 1S 0.03010 -0.01696 -0.10864 -0.09299 0.31416 34 1PX 0.03435 0.12776 0.26664 0.41466 -0.24960 35 1PY -0.01443 0.21122 0.17990 0.06986 0.47593 36 1PZ 0.02799 -0.07012 -0.15136 -0.10802 0.10466 37 16 H 1S -0.00243 0.06519 0.03007 -0.06494 0.03799 38 17 C 1S -0.02972 0.08658 -0.03050 -0.08402 -0.29108 39 1PX -0.03720 -0.25010 0.03751 0.41084 0.31258 40 1PY -0.01082 0.24511 0.07517 -0.11946 0.48396 41 1PZ -0.02810 0.15867 -0.01296 -0.11834 -0.03974 42 18 H 1S 0.00210 -0.07598 -0.03856 -0.06054 -0.01834 43 19 O 1S 0.00207 0.11254 0.21450 0.04832 -0.03060 44 1PX -0.00844 0.02977 0.18065 0.31966 -0.14317 45 1PY 0.00181 0.04277 0.49580 -0.08949 -0.11062 46 1PZ 0.00220 0.05531 0.04814 -0.20317 0.07560 47 20 O 1S -0.00193 -0.20678 0.03534 0.06401 0.03431 48 1PX 0.00449 -0.09824 0.04316 0.32140 0.12617 49 1PY 0.00419 0.49467 -0.23631 0.05588 -0.13606 50 1PZ -0.00874 -0.10284 -0.01867 -0.19603 -0.08513 51 21 C 1S 0.00848 0.29506 -0.22407 0.20731 -0.01534 52 1PX 0.00363 0.15878 -0.44046 0.22027 0.00360 53 1PY 0.00098 0.52640 0.23095 -0.00409 0.04735 54 1PZ 0.01315 -0.05217 0.36211 -0.18126 0.00761 55 22 H 1S -0.00261 -0.06491 -0.07045 0.11326 0.00490 56 23 H 1S -0.00644 -0.13920 -0.00807 0.01669 0.00365 36 37 38 39 40 V V V V V Eigenvalues -- 0.12252 0.13124 0.13450 0.14141 0.14620 1 1 C 1S -0.09258 -0.05515 0.07139 0.03830 0.03679 2 1PX 0.02772 0.05300 -0.04906 0.04820 0.03174 3 1PY -0.08307 0.03331 0.06941 0.00458 0.15335 4 1PZ 0.22585 -0.01002 -0.09035 -0.17477 -0.14057 5 2 C 1S -0.06735 -0.10861 0.11221 0.06561 -0.00223 6 1PX 0.22543 -0.14666 0.36534 -0.37754 0.09415 7 1PY 0.04160 0.14826 -0.07426 -0.03063 0.02541 8 1PZ 0.39302 0.15060 -0.24265 -0.24870 -0.16400 9 3 C 1S -0.06275 0.08461 0.12499 -0.06887 0.01912 10 1PX 0.23652 0.08370 0.39382 0.37786 -0.10948 11 1PY -0.07471 0.13157 0.08361 -0.06779 0.03937 12 1PZ 0.36692 -0.12687 -0.25284 0.25658 0.19790 13 4 C 1S -0.08187 0.04811 0.07762 -0.04012 -0.04860 14 1PX 0.03133 -0.04186 -0.06040 -0.04718 -0.02026 15 1PY 0.05926 0.04145 -0.05721 -0.00040 0.15530 16 1PZ 0.21175 0.00517 -0.08893 0.17972 0.18525 17 5 H 1S -0.09838 0.00550 0.01878 0.07192 -0.03058 18 6 H 1S -0.10299 0.00135 0.01690 -0.07492 0.01773 19 7 C 1S 0.01801 -0.08995 -0.11315 0.03161 -0.17320 20 1PX -0.00140 -0.15460 0.32657 -0.12708 0.14291 21 1PY 0.01353 0.55266 -0.02939 0.06774 0.25780 22 1PZ 0.06552 0.10485 -0.16110 0.01661 -0.08056 23 8 H 1S 0.08204 -0.03455 -0.11722 -0.04709 -0.07225 24 9 H 1S -0.09697 -0.06049 -0.11313 0.08161 -0.02172 25 10 C 1S 0.01442 0.10940 -0.08985 -0.03092 0.17011 26 1PX 0.01633 0.12675 0.34976 0.12886 -0.13283 27 1PY 0.00611 0.53534 0.11945 0.06083 0.26079 28 1PZ 0.05535 -0.05176 -0.16633 -0.00995 0.10000 29 11 H 1S 0.08032 0.04708 -0.10754 0.05039 0.08325 30 12 H 1S -0.09291 0.08123 -0.10204 -0.08339 0.02490 31 13 H 1S -0.01852 0.13155 -0.01057 0.01276 0.04255 32 14 H 1S -0.01112 -0.13136 -0.02629 -0.01236 -0.03380 33 15 C 1S 0.14400 -0.06581 0.08836 0.28571 -0.06744 34 1PX 0.18262 -0.00034 -0.12718 0.27532 -0.17647 35 1PY -0.16636 0.09951 -0.09590 -0.00274 -0.27650 36 1PZ 0.27379 -0.10423 0.11377 0.23830 0.10196 37 16 H 1S 0.14370 -0.02983 0.02284 -0.00745 0.08184 38 17 C 1S 0.19679 0.04785 0.10676 -0.28579 0.05426 39 1PX 0.14664 0.00848 -0.12088 -0.26612 0.17460 40 1PY 0.09547 0.08257 0.06886 0.02491 -0.29383 41 1PZ 0.30860 0.08181 0.12487 -0.23090 -0.12899 42 18 H 1S 0.14784 0.01686 0.02596 0.01496 -0.07663 43 19 O 1S -0.00072 -0.02333 -0.03913 0.01462 0.00714 44 1PX -0.09257 0.12161 -0.11977 -0.05086 -0.19338 45 1PY 0.05758 -0.07872 -0.03016 0.00216 0.10660 46 1PZ -0.01186 -0.07146 0.05785 -0.02747 0.13050 47 20 O 1S -0.01050 0.00993 -0.03639 -0.01041 0.01975 48 1PX -0.13073 -0.10754 -0.12425 0.05047 0.21206 49 1PY -0.03116 -0.05886 0.03589 -0.01095 0.08155 50 1PZ 0.00440 0.06929 0.06436 0.02466 -0.14623 51 21 C 1S -0.05634 -0.04662 -0.02775 0.00239 0.08416 52 1PX -0.06281 0.03210 -0.01228 0.00197 -0.03405 53 1PY -0.00928 -0.20502 -0.01127 0.02452 0.29502 54 1PZ 0.03838 -0.07903 0.00882 0.01929 0.11413 55 22 H 1S -0.04061 0.04071 -0.02887 0.00310 -0.05604 56 23 H 1S 0.01940 0.07587 -0.00785 -0.01448 -0.12683 41 42 43 44 45 V V V V V Eigenvalues -- 0.15350 0.15530 0.16493 0.17964 0.18552 1 1 C 1S -0.18004 -0.02030 -0.22125 0.03280 -0.12737 2 1PX 0.00785 0.05180 0.08217 -0.00785 -0.08065 3 1PY -0.16280 0.33011 0.39198 0.01997 0.05951 4 1PZ 0.35674 -0.16050 0.00567 -0.04583 -0.05119 5 2 C 1S 0.33048 0.02354 -0.12860 -0.00666 -0.00006 6 1PX -0.10463 0.15536 -0.15997 -0.03501 -0.02188 7 1PY -0.34200 0.03646 0.15439 0.03049 -0.09049 8 1PZ 0.17649 -0.24243 0.12947 -0.08445 -0.08738 9 3 C 1S 0.31879 0.08231 0.12535 -0.00069 -0.14958 10 1PX -0.02219 -0.16761 0.17104 -0.03494 -0.03118 11 1PY 0.30993 0.13780 0.14732 -0.02057 0.00139 12 1PZ 0.09202 0.28498 -0.12335 -0.08489 -0.11670 13 4 C 1S -0.16420 -0.03727 0.22422 0.02579 0.03125 14 1PX 0.02628 -0.02464 -0.06158 -0.00931 -0.06781 15 1PY 0.03526 0.35227 0.39464 -0.02401 0.09288 16 1PZ 0.27728 0.27647 0.01068 -0.04247 -0.17665 17 5 H 1S -0.02150 -0.05526 -0.02628 0.00916 0.16976 18 6 H 1S -0.04184 0.04903 0.02771 0.00993 0.15970 19 7 C 1S -0.08537 -0.02787 0.19391 0.00438 -0.07891 20 1PX 0.12508 0.13625 -0.26115 0.17901 0.05527 21 1PY -0.02517 -0.10788 -0.16785 -0.01693 -0.00438 22 1PZ -0.01757 -0.09208 0.11308 0.39121 0.07616 23 8 H 1S 0.06194 -0.04526 0.04664 0.37671 0.10655 24 9 H 1S -0.02372 -0.00010 0.05482 -0.37353 -0.03258 25 10 C 1S -0.09916 -0.00141 -0.19356 0.00144 -0.01119 26 1PX 0.17577 -0.09001 0.25085 0.18073 -0.04045 27 1PY 0.04316 -0.09468 -0.17626 -0.01486 0.03744 28 1PZ -0.05031 0.07520 -0.12238 0.38576 0.09638 29 11 H 1S 0.03980 0.06093 -0.04789 0.37318 0.09047 30 12 H 1S -0.02285 -0.01087 -0.05429 -0.37077 -0.00652 31 13 H 1S 0.09578 0.11206 0.06966 -0.02499 0.11529 32 14 H 1S 0.12447 -0.07804 -0.07164 -0.02330 0.08731 33 15 C 1S -0.11214 -0.15890 -0.03053 0.03505 -0.21522 34 1PX -0.16027 0.17499 -0.15064 -0.01089 0.04113 35 1PY 0.07776 0.11041 -0.09943 -0.01311 0.15124 36 1PZ -0.10550 -0.11066 0.02443 -0.08789 0.24264 37 16 H 1S 0.01817 0.06196 0.01878 -0.11550 0.38928 38 17 C 1S -0.16517 0.11970 0.03181 0.03901 -0.30396 39 1PX -0.10927 -0.22751 0.15056 -0.00604 -0.03281 40 1PY -0.07724 0.09836 -0.10669 0.01790 -0.17255 41 1PZ -0.13093 0.08169 -0.03005 -0.09216 0.27200 42 18 H 1S 0.04822 -0.05452 -0.01961 -0.12275 0.49473 43 19 O 1S -0.00730 0.01185 -0.01381 0.00268 0.00837 44 1PX 0.02168 0.20022 -0.07642 0.00515 0.03796 45 1PY -0.03118 -0.03148 0.01141 0.00311 -0.00264 46 1PZ 0.02401 -0.12132 0.06020 0.01042 -0.05252 47 20 O 1S 0.00362 -0.03113 0.02003 0.00298 -0.00059 48 1PX 0.07125 -0.19330 0.07819 0.00739 0.03524 49 1PY 0.01833 -0.00188 0.00535 -0.00359 0.01122 50 1PZ -0.00445 0.14012 -0.06526 0.00977 -0.05873 51 21 C 1S 0.03251 -0.05308 0.02293 0.00114 -0.01511 52 1PX 0.02562 0.01858 -0.00628 -0.00374 0.05701 53 1PY 0.01321 -0.20804 0.08047 0.00206 0.00838 54 1PZ -0.00083 -0.08716 0.03051 -0.00482 0.04754 55 22 H 1S 0.01067 0.03470 -0.01471 -0.00471 0.09522 56 23 H 1S -0.02707 0.09442 -0.03774 0.00480 -0.04197 46 47 48 49 50 V V V V V Eigenvalues -- 0.18615 0.19812 0.20174 0.20285 0.20430 1 1 C 1S -0.28066 0.09812 0.07980 -0.04697 -0.16710 2 1PX 0.00850 0.01310 0.08271 0.00144 -0.18031 3 1PY 0.25768 -0.02100 0.02980 -0.00510 -0.08731 4 1PZ 0.28114 -0.11814 0.05818 0.07038 -0.13069 5 2 C 1S 0.30350 -0.08349 0.09244 0.03690 -0.15950 6 1PX 0.01212 0.02459 -0.03341 0.03301 0.09075 7 1PY -0.17288 0.10462 0.11964 -0.01565 -0.16296 8 1PZ 0.08516 -0.09280 -0.02093 0.10226 0.06199 9 3 C 1S -0.26766 0.09466 0.08498 -0.00447 -0.14780 10 1PX -0.00911 -0.02778 -0.03691 -0.04687 0.08873 11 1PY -0.20230 0.08372 -0.08521 -0.04543 0.17435 12 1PZ -0.04379 0.08855 -0.00412 -0.10711 0.08138 13 4 C 1S 0.30786 -0.06252 0.06984 0.06467 -0.16322 14 1PX 0.04313 0.01067 0.07322 0.01876 -0.15675 15 1PY 0.26161 -0.04731 -0.04512 -0.01003 0.09112 16 1PZ -0.21351 0.13637 0.07262 -0.05324 -0.09297 17 5 H 1S -0.02894 -0.01101 -0.14570 -0.00575 0.31980 18 6 H 1S -0.05237 -0.04794 -0.14723 -0.03028 0.28607 19 7 C 1S -0.11229 0.01345 0.05710 0.02354 -0.09453 20 1PX 0.17720 -0.04695 0.05990 -0.16781 -0.05982 21 1PY 0.07546 -0.02817 0.01288 0.03486 -0.04273 22 1PZ -0.05461 -0.01180 0.06256 -0.42943 0.00108 23 8 H 1S 0.00472 -0.02448 0.01182 -0.38219 0.08125 24 9 H 1S -0.04364 0.04104 -0.10745 0.31507 0.09528 25 10 C 1S 0.13894 -0.00516 0.05278 -0.00347 -0.09471 26 1PX -0.17540 0.04963 -0.00539 0.18013 -0.05443 27 1PY 0.07203 -0.03490 -0.02717 -0.00551 0.03889 28 1PZ 0.02107 0.01306 -0.07875 0.43101 -0.00082 29 11 H 1S -0.05090 0.02000 -0.11011 0.36798 0.07719 30 12 H 1S 0.04587 -0.04961 0.00861 -0.33726 0.09425 31 13 H 1S 0.01783 0.01728 -0.13917 -0.04266 0.26873 32 14 H 1S -0.07786 -0.04159 -0.17373 -0.01450 0.25699 33 15 C 1S 0.23448 0.19180 -0.04266 -0.02823 0.14688 34 1PX 0.11849 -0.03682 0.00418 -0.01673 0.02503 35 1PY -0.05695 -0.08980 0.03693 0.03399 -0.11906 36 1PZ -0.10497 -0.38396 0.00907 -0.00604 -0.09913 37 16 H 1S -0.28712 -0.47040 0.04953 0.01711 -0.20544 38 17 C 1S -0.08983 -0.19746 -0.00246 0.02122 0.13928 39 1PX -0.11776 0.03359 -0.03538 0.01248 0.02669 40 1PY 0.03678 -0.12355 -0.00215 0.02694 0.11935 41 1PZ -0.03654 0.37951 -0.00219 0.00721 -0.04137 42 18 H 1S 0.04286 0.47583 0.00537 -0.00952 -0.15867 43 19 O 1S 0.01250 0.01278 0.00548 0.00126 0.00185 44 1PX -0.02062 -0.00222 0.00848 0.00828 -0.04294 45 1PY 0.01067 0.00329 0.01941 0.00287 0.03661 46 1PZ 0.01142 0.04692 -0.02659 -0.00432 0.02038 47 20 O 1S -0.01153 -0.00445 0.01523 0.00109 -0.00124 48 1PX 0.00119 0.01027 -0.07404 -0.02012 -0.07378 49 1PY 0.00504 0.01431 -0.04889 -0.00947 -0.03241 50 1PZ 0.01603 -0.06250 -0.01604 -0.00052 0.00565 51 21 C 1S 0.02223 0.09786 -0.05672 -0.02564 -0.07901 52 1PX -0.02020 -0.03768 0.35706 0.06617 0.17210 53 1PY 0.01293 0.00487 -0.08725 -0.01196 -0.00957 54 1PZ 0.00686 0.05855 0.44969 0.06613 0.20909 55 22 H 1S -0.03565 -0.07854 0.49865 0.09746 0.26101 56 23 H 1S -0.01736 -0.12032 -0.42651 -0.05185 -0.16626 51 52 53 54 55 V V V V V Eigenvalues -- 0.20920 0.21235 0.21329 0.21366 0.21646 1 1 C 1S -0.21038 0.10508 0.00961 0.00933 -0.04449 2 1PX -0.16564 0.12258 0.05038 -0.04692 -0.09435 3 1PY -0.14935 0.10117 0.04732 -0.06238 -0.11894 4 1PZ -0.07783 0.03982 -0.00542 -0.00459 -0.02173 5 2 C 1S 0.18403 -0.11957 -0.21863 0.07565 0.18301 6 1PX -0.02418 -0.01544 -0.12307 0.02200 -0.02628 7 1PY 0.19268 -0.12987 -0.21235 0.09842 0.24935 8 1PZ 0.09518 -0.05765 0.03547 0.00005 0.04018 9 3 C 1S 0.20392 0.02551 -0.08156 -0.23426 -0.19598 10 1PX -0.03815 0.01707 -0.06208 -0.09306 0.04189 11 1PY -0.19415 -0.02236 0.06044 0.25272 0.26480 12 1PZ 0.10330 -0.01896 0.03447 0.02061 -0.03806 13 4 C 1S -0.20902 0.05422 -0.00319 0.04003 0.06799 14 1PX -0.13333 0.04203 -0.01802 0.10302 0.10974 15 1PY 0.15797 -0.01686 0.02931 -0.11092 -0.14345 16 1PZ -0.03592 0.03392 -0.01443 0.01141 0.02478 17 5 H 1S 0.33986 -0.20090 -0.03504 0.04264 0.14865 18 6 H 1S 0.30761 -0.08703 0.03974 -0.12471 -0.19040 19 7 C 1S 0.13364 0.00866 0.44445 -0.15327 0.27253 20 1PX 0.07045 0.00067 0.16737 -0.08055 0.14820 21 1PY 0.06050 0.01180 0.23076 0.00325 -0.04931 22 1PZ -0.03430 0.01544 -0.04988 0.01825 -0.05800 23 8 H 1S -0.12471 -0.00438 -0.38703 0.12554 -0.20549 24 9 H 1S -0.13591 -0.01404 -0.41625 0.15231 -0.23071 25 10 C 1S 0.13257 -0.07855 0.18653 0.41828 -0.28459 26 1PX 0.06344 -0.03227 0.04433 0.16176 -0.15612 27 1PY -0.06217 0.04552 -0.16094 -0.17031 -0.03797 28 1PZ -0.05310 0.00649 -0.02885 -0.05271 0.05891 29 11 H 1S -0.13451 0.06928 -0.16844 -0.35770 0.21653 30 12 H 1S -0.12462 0.08528 -0.16898 -0.39664 0.24283 31 13 H 1S -0.31094 -0.03726 0.10807 0.38381 0.34763 32 14 H 1S -0.29992 0.19563 0.34145 -0.14179 -0.32581 33 15 C 1S 0.00629 0.04730 0.00337 -0.02827 -0.00614 34 1PX -0.00316 -0.03368 0.01477 0.01754 0.00280 35 1PY 0.00192 -0.04110 0.01663 -0.04673 -0.07304 36 1PZ -0.05978 -0.05393 -0.00959 0.01045 0.02913 37 16 H 1S -0.03796 -0.07961 0.00142 0.02299 -0.00559 38 17 C 1S -0.02876 -0.04490 -0.01778 0.01950 0.00456 39 1PX 0.01168 -0.00142 0.02804 -0.01142 -0.01095 40 1PY -0.03993 -0.01496 0.02051 -0.03720 -0.06876 41 1PZ -0.00933 0.06495 0.00000 -0.01232 -0.03015 42 18 H 1S 0.03179 0.07612 0.01640 -0.01218 0.00736 43 19 O 1S 0.01414 0.01900 0.00053 0.00561 -0.00148 44 1PX -0.00397 -0.05433 0.00946 -0.01146 -0.02244 45 1PY 0.03682 0.09176 -0.00661 0.03502 0.02010 46 1PZ 0.02917 0.08584 -0.01265 0.01371 0.01575 47 20 O 1S -0.01053 -0.04461 0.00775 -0.00959 -0.00187 48 1PX 0.03091 0.01674 -0.00043 0.00780 0.02108 49 1PY 0.02076 0.04864 -0.01874 0.01892 0.01603 50 1PZ -0.01620 -0.02185 -0.00584 -0.00219 -0.00642 51 21 C 1S -0.15517 -0.43446 0.04620 -0.10460 -0.05297 52 1PX 0.05358 0.20728 -0.01953 0.04336 0.01573 53 1PY 0.12384 0.30734 -0.03748 0.07862 0.05454 54 1PZ -0.08920 -0.16802 0.02981 -0.04572 -0.03317 55 22 H 1S 0.12810 0.41322 -0.03692 0.09243 0.03676 56 23 H 1S 0.20068 0.48358 -0.06256 0.12381 0.07418 56 V Eigenvalues -- 0.21890 1 1 C 1S 0.23950 2 1PX 0.28956 3 1PY -0.03130 4 1PZ 0.23035 5 2 C 1S 0.12785 6 1PX -0.05572 7 1PY 0.11745 8 1PZ -0.00477 9 3 C 1S -0.12146 10 1PX 0.06455 11 1PY 0.10897 12 1PZ 0.02281 13 4 C 1S -0.26805 14 1PX -0.31357 15 1PY 0.01723 16 1PZ -0.24262 17 5 H 1S -0.44338 18 6 H 1S 0.49084 19 7 C 1S 0.03018 20 1PX 0.00922 21 1PY -0.02409 22 1PZ -0.02107 23 8 H 1S -0.02703 24 9 H 1S 0.00485 25 10 C 1S -0.02628 26 1PX -0.00881 27 1PY -0.02654 28 1PZ 0.01710 29 11 H 1S 0.02287 30 12 H 1S -0.00915 31 13 H 1S 0.16496 32 14 H 1S -0.17255 33 15 C 1S 0.02317 34 1PX 0.04070 35 1PY -0.05208 36 1PZ 0.01145 37 16 H 1S -0.02313 38 17 C 1S -0.01831 39 1PX -0.04119 40 1PY -0.04604 41 1PZ -0.01842 42 18 H 1S 0.01677 43 19 O 1S 0.00177 44 1PX -0.01049 45 1PY 0.00945 46 1PZ -0.00370 47 20 O 1S -0.00029 48 1PX 0.01036 49 1PY 0.00766 50 1PZ 0.00349 51 21 C 1S 0.00738 52 1PX -0.00136 53 1PY 0.00907 54 1PZ 0.00944 55 22 H 1S -0.00320 56 23 H 1S -0.01478 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.18488 2 1PX -0.03349 0.95049 3 1PY 0.06527 -0.02900 1.01461 4 1PZ 0.07505 0.03891 0.05317 0.99203 5 2 C 1S 0.22270 -0.01863 0.16102 -0.39615 1.09779 6 1PX -0.06974 0.16046 -0.05227 0.03267 0.00166 7 1PY -0.17761 0.00479 -0.02714 0.26605 0.05045 8 1PZ 0.45483 -0.08442 0.32040 -0.56753 -0.00342 9 3 C 1S -0.00806 0.02628 0.00218 -0.00753 -0.03539 10 1PX 0.01175 -0.02943 0.00201 0.01088 -0.00864 11 1PY -0.01474 0.01697 0.01696 -0.01972 -0.01733 12 1PZ -0.02213 0.06946 0.01835 -0.01796 0.00449 13 4 C 1S 0.28479 -0.23745 -0.40749 0.07175 -0.00778 14 1PX -0.21330 0.73403 -0.16485 -0.29469 0.02507 15 1PY 0.41740 0.09125 -0.74886 -0.07750 -0.00405 16 1PZ 0.09292 -0.28323 0.04407 0.21436 -0.00700 17 5 H 1S 0.58414 0.48738 0.30739 0.53104 -0.02199 18 6 H 1S -0.04045 0.09138 0.00101 -0.03240 0.02966 19 7 C 1S -0.00698 -0.00682 -0.00024 -0.00076 0.20720 20 1PX 0.00025 -0.02273 -0.00002 -0.00972 -0.38326 21 1PY -0.00457 -0.00268 0.00372 0.00215 0.14367 22 1PZ -0.02712 0.03771 -0.02343 -0.00045 0.19243 23 8 H 1S 0.04841 -0.02273 0.02999 -0.04150 -0.00732 24 9 H 1S -0.00764 -0.00091 -0.00405 0.01148 -0.00480 25 10 C 1S 0.00290 -0.05548 0.02097 0.03630 -0.00284 26 1PX -0.01914 0.09078 -0.03773 -0.04617 0.01024 27 1PY -0.01773 0.03518 -0.01440 -0.00062 0.00098 28 1PZ 0.01682 -0.06503 0.01979 0.03055 -0.00643 29 11 H 1S -0.00734 0.03812 -0.01148 -0.01806 0.02091 30 12 H 1S 0.00472 -0.00725 0.00275 0.00029 0.01901 31 13 H 1S 0.03341 0.00622 -0.06110 -0.00868 0.01653 32 14 H 1S -0.00798 0.00499 0.00400 0.00225 0.51875 33 15 C 1S -0.02341 0.02201 0.00160 0.00420 -0.00715 34 1PX -0.01751 0.02750 0.00807 -0.00877 0.00590 35 1PY -0.00399 -0.01536 -0.00476 0.01851 -0.00715 36 1PZ -0.01512 0.01932 -0.00065 -0.00540 -0.00629 37 16 H 1S 0.01013 -0.00714 -0.00073 -0.00262 0.02218 38 17 C 1S 0.00505 -0.00612 0.00402 0.00334 0.20957 39 1PX -0.00296 0.00422 -0.00224 0.02725 0.32160 40 1PY 0.00355 0.00331 0.00777 0.00454 0.12407 41 1PZ 0.00200 -0.02186 -0.00543 0.01071 0.24983 42 18 H 1S 0.03690 -0.00636 0.02236 -0.05200 -0.01865 43 19 O 1S -0.00074 0.00173 0.00109 -0.00073 0.00345 44 1PX 0.00348 -0.00298 -0.00149 0.00009 0.00902 45 1PY -0.00053 0.00386 0.00321 -0.00478 0.00464 46 1PZ 0.00189 0.00133 -0.00383 -0.00146 -0.00941 47 20 O 1S -0.00491 0.00496 -0.00242 0.00328 0.00025 48 1PX -0.01636 0.00913 -0.00883 0.00947 -0.05559 49 1PY 0.01073 -0.00780 0.00580 -0.00898 -0.00465 50 1PZ 0.00308 -0.01726 0.00476 -0.00236 -0.05911 51 21 C 1S -0.00570 0.00878 -0.00026 -0.00784 0.00999 52 1PX 0.00434 -0.00851 -0.00042 -0.00591 0.00945 53 1PY 0.00610 -0.01090 0.00354 -0.00046 0.00877 54 1PZ -0.01004 0.01548 -0.00269 -0.00825 -0.01119 55 22 H 1S 0.00527 -0.00898 -0.00164 0.00436 -0.00324 56 23 H 1S 0.00272 -0.01023 -0.00141 0.00223 0.00566 6 7 8 9 10 6 1PX 0.96279 7 1PY 0.00936 1.09096 8 1PZ 0.01831 -0.00558 0.98366 9 3 C 1S -0.00766 0.01762 0.00553 1.09690 10 1PX -0.05380 0.00747 -0.00237 -0.00100 0.96013 11 1PY -0.00456 -0.00359 0.00529 -0.05067 -0.00274 12 1PZ -0.00293 -0.00314 -0.03703 -0.00611 0.01802 13 4 C 1S 0.01227 0.01476 -0.02132 0.22280 -0.06021 14 1PX -0.02945 -0.01648 0.06656 -0.02665 0.16237 15 1PY 0.00047 0.01880 -0.02194 -0.13828 0.04069 16 1PZ 0.01152 0.02022 -0.01692 -0.40421 0.02143 17 5 H 1S 0.02236 0.01255 -0.04137 0.02969 -0.01257 18 6 H 1S -0.01352 -0.02086 0.06085 -0.02157 0.02181 19 7 C 1S 0.35381 -0.17149 -0.16771 -0.00293 0.00575 20 1PX -0.48539 0.25203 0.27082 0.01028 0.00292 21 1PY 0.23439 -0.01737 -0.11042 -0.00135 0.01901 22 1PZ 0.28753 -0.12687 -0.04203 -0.00656 -0.00101 23 8 H 1S -0.00547 0.00334 -0.01154 0.02089 0.03056 24 9 H 1S 0.00277 0.00125 0.00978 0.01902 0.02953 25 10 C 1S 0.00631 0.01235 -0.00553 0.20720 0.36348 26 1PX 0.00264 0.00782 0.00486 -0.39116 -0.51255 27 1PY -0.01791 0.01949 0.01030 -0.13152 -0.22162 28 1PZ -0.00234 -0.00190 -0.00546 0.18493 0.28199 29 11 H 1S 0.02992 -0.01473 -0.00803 -0.00733 -0.00556 30 12 H 1S 0.02871 -0.01336 -0.01619 -0.00477 0.00298 31 13 H 1S 0.00167 -0.00686 -0.00175 0.51890 -0.02068 32 14 H 1S 0.02658 0.83162 0.01484 0.01660 0.00205 33 15 C 1S 0.01137 0.01840 0.01151 0.20893 -0.34474 34 1PX -0.01006 -0.01774 -0.00347 0.31450 -0.36131 35 1PY 0.02238 0.02532 0.01403 -0.15547 0.23876 36 1PZ 0.01294 -0.00325 0.01335 0.24213 -0.34319 37 16 H 1S -0.03579 -0.01312 -0.02311 -0.01787 0.02778 38 17 C 1S -0.35486 -0.14331 -0.23874 -0.00712 0.01028 39 1PX -0.38516 -0.19849 -0.34857 0.00631 -0.01022 40 1PY -0.19877 0.01580 -0.13459 0.00735 -0.02155 41 1PZ -0.36361 -0.13367 -0.16642 -0.00584 0.01171 42 18 H 1S 0.02954 0.00913 0.01760 0.02242 -0.03523 43 19 O 1S -0.00684 -0.00139 -0.00372 -0.00057 0.00489 44 1PX -0.02086 -0.00964 -0.01486 -0.05373 0.05310 45 1PY -0.01115 -0.00487 -0.00928 0.01056 0.00834 46 1PZ 0.01148 0.01090 0.01141 -0.05696 0.05492 47 20 O 1S 0.00283 -0.01274 -0.01168 0.00319 -0.00608 48 1PX 0.05515 0.01783 0.04204 0.00831 -0.01868 49 1PY -0.01455 0.00636 0.01462 -0.00608 0.01395 50 1PZ 0.05829 0.03613 0.05501 -0.00894 0.01072 51 21 C 1S -0.02003 -0.00305 -0.01155 0.00584 -0.01062 52 1PX -0.01285 -0.00348 -0.00811 0.01599 -0.02266 53 1PY -0.02143 0.00555 -0.00601 -0.00696 0.01820 54 1PZ 0.01498 0.00352 0.01086 -0.01288 0.01924 55 22 H 1S 0.00260 -0.00132 0.00561 -0.00060 -0.00383 56 23 H 1S -0.00564 -0.00481 -0.00729 0.00452 -0.00864 11 12 13 14 15 11 1PY 1.08957 12 1PZ 0.00991 0.98261 13 4 C 1S 0.15754 0.46333 1.18526 14 1PX -0.01040 -0.10000 -0.04240 0.97048 15 1PY -0.00020 -0.28409 -0.06987 0.03714 1.02019 16 1PZ -0.23752 -0.59737 0.07350 0.03191 -0.05652 17 5 H 1S 0.01865 0.06167 -0.04024 0.08952 -0.00655 18 6 H 1S -0.01146 -0.04072 0.58386 0.46868 -0.36142 19 7 C 1S -0.01246 -0.00633 0.00302 -0.05682 -0.01940 20 1PX -0.00700 0.00421 -0.01819 0.09074 0.03366 21 1PY 0.01912 -0.00931 0.01791 -0.03767 -0.01317 22 1PZ 0.00318 -0.00603 0.01784 -0.06808 -0.01788 23 8 H 1S 0.01346 -0.00719 -0.00735 0.03854 0.00986 24 9 H 1S 0.01255 -0.01556 0.00483 -0.00768 -0.00234 25 10 C 1S 0.15979 -0.15904 -0.00658 -0.00813 0.00017 26 1PX -0.23850 0.26381 -0.00007 -0.02044 0.00287 27 1PY -0.00211 0.09661 0.00570 0.00312 0.00287 28 1PZ 0.11197 -0.03013 -0.02630 0.03758 0.02072 29 11 H 1S -0.00248 -0.01171 0.04818 -0.02359 -0.02604 30 12 H 1S -0.00193 0.00967 -0.00755 -0.00091 0.00342 31 13 H 1S -0.83145 -0.02867 -0.00849 0.00586 -0.00395 32 14 H 1S 0.00692 -0.00115 0.03307 0.01053 0.06122 33 15 C 1S 0.17522 -0.22989 0.00466 -0.00565 -0.00336 34 1PX 0.23761 -0.32952 -0.00324 0.00533 0.00120 35 1PY -0.02463 0.16238 -0.00347 -0.00180 0.00787 36 1PZ 0.16192 -0.15057 0.00161 -0.02153 0.00691 37 16 H 1S -0.01131 0.01625 0.03674 -0.00671 -0.01917 38 17 C 1S -0.01915 0.01019 -0.02357 0.02197 -0.00320 39 1PX 0.01943 -0.00279 -0.01706 0.02729 -0.00971 40 1PY 0.02609 -0.01338 0.00597 0.01259 -0.00431 41 1PZ 0.00357 0.01239 -0.01488 0.02025 -0.00054 42 18 H 1S 0.01647 -0.02235 0.01007 -0.00690 0.00124 43 19 O 1S 0.01302 -0.01062 -0.00530 0.00618 0.00223 44 1PX -0.02176 0.04009 -0.01740 0.01240 0.00821 45 1PY 0.00826 -0.01847 -0.00947 0.00974 0.00423 46 1PZ -0.04154 0.05324 0.00002 -0.00852 -0.00229 47 20 O 1S 0.00205 -0.00344 -0.00073 0.00096 -0.00113 48 1PX 0.01038 -0.01256 0.00213 0.00035 0.00245 49 1PY -0.00615 0.00993 -0.00042 -0.00234 0.00357 50 1PZ -0.01221 0.01256 0.00030 0.00614 0.00456 51 21 C 1S 0.00582 -0.01281 -0.00788 0.00688 0.00208 52 1PX 0.00758 -0.01528 0.00762 -0.01476 0.00013 53 1PY 0.00496 0.00526 -0.00305 0.00808 0.00351 54 1PZ -0.00258 0.00422 -0.00890 0.00526 0.00319 55 22 H 1S 0.00104 0.00573 0.00438 -0.00563 0.00212 56 23 H 1S 0.00337 -0.00384 0.01144 -0.02602 -0.00222 16 17 18 19 20 16 1PZ 0.99147 17 5 H 1S -0.03217 0.85810 18 6 H 1S 0.51329 0.00697 0.85658 19 7 C 1S 0.03521 0.00327 -0.00419 1.09356 20 1PX -0.04400 -0.01113 0.00947 0.03505 1.05732 21 1PY 0.00081 0.00301 -0.00607 0.03030 0.02456 22 1PZ 0.02948 0.01497 -0.00960 -0.01860 0.05182 23 8 H 1S -0.01729 -0.00499 0.01127 0.50917 0.05396 24 9 H 1S 0.00025 0.01789 0.00015 0.50672 0.66188 25 10 C 1S -0.00018 -0.00399 0.00313 0.20689 -0.03385 26 1PX -0.01074 0.00956 -0.01113 -0.00906 0.09757 27 1PY -0.00189 0.00595 -0.00307 0.44052 -0.01796 28 1PZ 0.00128 -0.00909 0.01457 0.02439 -0.02056 29 11 H 1S -0.04335 0.01120 -0.00483 -0.00806 0.01290 30 12 H 1S 0.01182 0.00021 0.01780 -0.00302 -0.00101 31 13 H 1S 0.00186 -0.00681 -0.00554 0.03503 -0.00428 32 14 H 1S -0.00573 -0.00567 -0.00647 -0.01232 0.01289 33 15 C 1S 0.00337 0.00937 0.03085 -0.01551 0.01062 34 1PX 0.02663 0.00741 0.04300 -0.01288 0.00908 35 1PY -0.00655 0.00063 -0.01869 -0.00243 0.00475 36 1PZ 0.01150 0.00610 0.02965 -0.00740 0.00508 37 16 H 1S -0.05360 0.00345 -0.01387 0.00077 -0.00026 38 17 C 1S 0.00424 0.03094 0.00958 -0.01542 0.02393 39 1PX -0.00988 0.04389 0.00736 0.00635 -0.00858 40 1PY -0.01841 0.01463 -0.00141 -0.01175 0.02424 41 1PZ -0.00650 0.03064 0.00618 0.00079 0.02975 42 18 H 1S -0.00258 -0.01408 0.00360 -0.00304 -0.00282 43 19 O 1S 0.00311 0.00056 0.00376 -0.00196 0.00364 44 1PX 0.00969 0.00006 0.00589 0.00906 -0.00783 45 1PY 0.00695 0.00173 0.00710 -0.00010 0.00202 46 1PZ -0.00514 -0.00171 -0.00441 -0.00308 0.00461 47 20 O 1S -0.00019 0.00393 0.00068 0.01063 -0.01857 48 1PX -0.00086 0.00517 0.00051 0.03893 -0.06143 49 1PY 0.00495 -0.00795 -0.00201 -0.01281 0.02370 50 1PZ -0.00313 -0.00495 -0.00027 -0.00360 0.00119 51 21 C 1S -0.00383 0.00594 0.00596 -0.00103 0.00336 52 1PX -0.00521 0.00351 0.00282 -0.00318 0.00505 53 1PY 0.00066 -0.00045 -0.00055 -0.00645 0.01277 54 1PZ -0.00187 0.00470 0.00362 -0.00051 -0.00008 55 22 H 1S 0.00283 -0.00376 -0.00320 0.00583 -0.00879 56 23 H 1S 0.00348 0.00556 0.00490 0.00125 -0.00197 21 22 23 24 25 21 1PY 1.00754 22 1PZ -0.01788 1.12366 23 8 H 1S 0.30086 -0.78374 0.85779 24 9 H 1S 0.24958 0.46078 0.01632 0.85874 25 10 C 1S -0.43988 0.00160 -0.00794 -0.00296 1.09370 26 1PX -0.02869 -0.02102 0.01250 -0.00146 0.03274 27 1PY -0.74496 -0.02462 -0.00528 -0.00530 -0.03167 28 1PZ -0.01668 0.07693 0.00045 -0.00712 -0.01988 29 11 H 1S 0.00450 0.00058 -0.02139 0.04019 0.50910 30 12 H 1S 0.00568 -0.00687 0.04029 -0.02404 0.50669 31 13 H 1S -0.06121 -0.00068 -0.00489 -0.00565 -0.01247 32 14 H 1S 0.00389 -0.00597 -0.00366 -0.00389 0.03499 33 15 C 1S 0.00803 -0.00653 0.00338 0.00212 -0.01528 34 1PX 0.00695 -0.00801 0.00601 0.00471 0.00654 35 1PY -0.00478 -0.00617 0.00007 0.00211 0.01160 36 1PZ 0.01045 -0.00329 0.00284 -0.00175 0.00170 37 16 H 1S -0.00147 0.00140 -0.00014 0.00551 -0.00346 38 17 C 1S -0.00860 0.01267 -0.01208 0.04312 -0.01515 39 1PX -0.00194 0.00284 -0.00658 0.04007 -0.01283 40 1PY -0.00148 0.00769 -0.00665 0.02175 0.00306 41 1PZ 0.00147 -0.00284 -0.01086 0.03319 -0.00715 42 18 H 1S -0.00097 -0.00372 0.01798 0.00141 0.00066 43 19 O 1S -0.00102 -0.00171 0.00101 0.00226 0.01086 44 1PX -0.00203 0.00253 0.00372 0.00219 0.03939 45 1PY -0.00170 -0.00033 0.00047 0.00198 0.00854 46 1PZ -0.00288 -0.00097 -0.00070 0.00030 -0.00438 47 20 O 1S 0.00524 0.00443 0.00128 -0.00342 -0.00145 48 1PX 0.02297 0.02105 0.00768 -0.01919 0.00866 49 1PY -0.00921 -0.00455 -0.00196 0.00697 0.00039 50 1PZ -0.00025 0.00303 -0.00033 -0.00407 -0.00385 51 21 C 1S -0.00157 -0.00021 0.00054 0.00221 0.00316 52 1PX -0.00164 -0.00106 -0.00092 0.00193 -0.00569 53 1PY -0.00327 -0.00185 -0.00070 0.00565 0.00634 54 1PZ 0.00043 -0.00157 0.00136 -0.00168 0.00294 55 22 H 1S 0.00314 0.00320 0.00130 -0.00184 0.00470 56 23 H 1S 0.00056 0.00053 -0.00030 0.00041 0.00134 26 27 28 29 30 26 1PX 1.05543 27 1PY -0.02950 1.00893 28 1PZ 0.05058 0.00868 1.12543 29 11 H 1S 0.03904 -0.26250 -0.79834 0.85784 30 12 H 1S 0.64567 -0.30986 0.44699 0.01632 0.85864 31 13 H 1S 0.01285 -0.00428 -0.00631 -0.00364 -0.00391 32 14 H 1S -0.00085 0.06126 0.00243 -0.00483 -0.00566 33 15 C 1S 0.02412 0.00649 0.01306 -0.01201 0.04293 34 1PX -0.00903 0.00265 0.00223 -0.00613 0.03893 35 1PY -0.02588 0.00014 -0.00749 0.00752 -0.02593 36 1PZ 0.02793 -0.00317 -0.00327 -0.01040 0.03182 37 16 H 1S -0.00194 0.00163 -0.00390 0.01793 0.00167 38 17 C 1S 0.00957 -0.00841 -0.00675 0.00338 0.00198 39 1PX 0.00875 -0.00725 -0.00821 0.00607 0.00472 40 1PY -0.00482 -0.00344 0.00634 -0.00060 -0.00202 41 1PZ 0.00402 -0.01075 -0.00337 0.00277 -0.00188 42 18 H 1S 0.00012 0.00153 0.00136 -0.00010 0.00563 43 19 O 1S -0.01937 -0.00445 0.00429 0.00124 -0.00373 44 1PX -0.06362 -0.02086 0.01979 0.00803 -0.01940 45 1PY -0.01684 -0.00557 0.00182 0.00134 -0.00478 46 1PZ 0.00261 0.00058 0.00207 0.00023 -0.00404 47 20 O 1S 0.00280 0.00057 -0.00144 0.00104 0.00204 48 1PX -0.00715 0.00249 0.00219 0.00394 0.00192 49 1PY -0.00341 -0.00219 0.00056 -0.00083 -0.00292 50 1PZ 0.00611 0.00309 -0.00162 -0.00023 0.00042 51 21 C 1S -0.00503 -0.00084 0.00242 -0.00005 -0.00047 52 1PX 0.01035 0.00327 -0.00207 -0.00168 0.00454 53 1PY -0.01247 -0.00226 0.00193 0.00062 -0.00530 54 1PZ -0.00673 -0.00200 0.00113 -0.00013 -0.00292 55 22 H 1S -0.00589 -0.00231 0.00237 0.00160 -0.00071 56 23 H 1S -0.00107 -0.00090 0.00067 -0.00021 0.00110 31 32 33 34 35 31 13 H 1S 0.85549 32 14 H 1S 0.00658 0.85474 33 15 C 1S -0.00348 0.03991 1.10936 34 1PX -0.02328 -0.00101 0.06468 0.84046 35 1PY -0.01511 0.05753 0.01962 -0.06860 0.95364 36 1PZ 0.00134 0.00669 -0.07223 0.05867 0.05947 37 16 H 1S -0.00373 -0.00595 0.53040 0.02114 -0.27417 38 17 C 1S 0.03944 -0.00348 0.22080 -0.00841 0.44957 39 1PX -0.00336 -0.02190 -0.03042 0.11089 -0.04521 40 1PY -0.05781 0.01587 -0.45438 0.00793 -0.69827 41 1PZ 0.00306 0.00211 0.01757 -0.01131 -0.00768 42 18 H 1S -0.00576 -0.00366 -0.02600 0.01982 -0.01167 43 19 O 1S -0.00468 0.00239 0.06734 -0.22624 -0.10239 44 1PX -0.01313 -0.00844 0.36581 -0.56142 -0.26989 45 1PY -0.00618 -0.00793 0.11330 -0.24372 0.04805 46 1PZ 0.00721 0.00664 -0.14795 0.32518 0.08778 47 20 O 1S 0.00246 -0.00397 0.01476 0.02311 0.03325 48 1PX -0.00757 -0.01268 0.01343 -0.02313 -0.03318 49 1PY 0.00676 0.00704 0.07526 -0.04834 0.05543 50 1PZ 0.00778 0.00766 0.00161 0.03130 0.04325 51 21 C 1S -0.00432 -0.00153 0.02401 -0.07975 -0.05673 52 1PX 0.00105 -0.00041 -0.00687 0.02098 0.00690 53 1PY -0.00918 0.00786 -0.05278 -0.02216 -0.04407 54 1PZ 0.00028 0.00258 -0.01786 0.00563 0.01533 55 22 H 1S -0.00123 -0.00215 0.05090 -0.05697 -0.01818 56 23 H 1S 0.00210 0.00042 0.01947 -0.02952 -0.00219 36 37 38 39 40 36 1PZ 1.03239 37 16 H 1S -0.77507 0.86686 38 17 C 1S 0.04341 -0.02607 1.10905 39 1PX -0.01325 0.01888 0.06449 0.84640 40 1PY -0.03779 0.01364 -0.01855 0.06714 0.95771 41 1PZ 0.08639 -0.01349 -0.07534 0.06082 -0.06534 42 18 H 1S -0.01464 -0.00915 0.53269 0.03324 0.31376 43 19 O 1S 0.10803 -0.00261 0.01214 0.02703 -0.03317 44 1PX 0.34146 0.01486 0.00735 -0.01868 0.04014 45 1PY 0.10745 -0.02979 -0.07895 0.04683 0.06512 46 1PZ -0.01572 0.06485 -0.00386 0.02829 -0.03568 47 20 O 1S -0.01276 0.01616 0.07081 -0.21991 0.10281 48 1PX 0.00332 0.03140 0.35562 -0.52598 0.28424 49 1PY 0.03275 -0.03533 -0.14122 0.29221 0.02511 50 1PZ -0.01247 0.00279 -0.15208 0.32688 -0.10295 51 21 C 1S 0.03718 0.02297 0.02315 -0.04181 0.04119 52 1PX -0.01118 0.03330 0.00503 -0.00915 0.01026 53 1PY 0.02326 -0.05441 0.04869 0.01906 -0.02966 54 1PZ -0.00107 -0.03533 -0.00819 0.02419 -0.02659 55 22 H 1S 0.03528 0.00409 0.03647 -0.05059 0.01486 56 23 H 1S 0.00571 0.00425 0.00787 -0.02466 -0.00135 41 42 43 44 45 41 1PZ 1.02156 42 18 H 1S -0.75683 0.86643 43 19 O 1S -0.01786 0.01950 1.86859 44 1PX 0.00300 0.03271 -0.12772 1.42392 45 1PY -0.02501 0.02828 -0.23295 -0.06071 1.38962 46 1PZ -0.01510 0.00212 -0.00845 0.28192 -0.13464 47 20 O 1S 0.11437 -0.00163 0.02859 -0.02896 0.00549 48 1PX 0.34950 0.01586 -0.03277 -0.03741 -0.01178 49 1PY -0.14337 0.03500 -0.02667 0.03443 0.14333 50 1PZ -0.02096 0.06417 0.05295 -0.00404 0.03419 51 21 C 1S 0.01700 0.04426 0.02538 -0.07984 0.31632 52 1PX 0.00913 0.02794 0.11878 -0.00758 0.41336 53 1PY -0.02639 0.06448 -0.23779 0.19875 -0.44330 54 1PZ -0.00937 -0.01459 -0.12696 0.08905 -0.42364 55 22 H 1S 0.03447 -0.00203 0.00787 -0.05037 -0.00963 56 23 H 1S 0.00804 -0.00744 0.01944 -0.05131 -0.02060 46 47 48 49 50 46 1PZ 1.77432 47 20 O 1S 0.04003 1.88929 48 1PX -0.00222 -0.12151 1.42899 49 1PY -0.03845 0.22990 0.04892 1.31444 50 1PZ 0.03346 0.00868 0.29120 0.12594 1.75926 51 21 C 1S 0.10971 0.06039 -0.14270 -0.40539 0.16842 52 1PX 0.11304 0.07764 -0.00092 -0.36134 0.10833 53 1PY -0.32297 0.20963 -0.23491 -0.52305 0.32373 54 1PZ -0.11629 -0.06305 0.08819 0.29835 0.01789 55 22 H 1S 0.04386 -0.00960 0.03455 0.04949 0.03798 56 23 H 1S -0.01562 0.01334 -0.03507 0.05249 -0.10242 51 52 53 54 55 51 21 C 1S 1.10532 52 1PX -0.09041 1.01997 53 1PY 0.01653 -0.00601 0.71789 54 1PZ 0.12325 0.11952 -0.03472 1.01385 55 22 H 1S 0.51882 -0.77836 -0.04646 -0.28007 0.85583 56 23 H 1S 0.58355 0.14215 -0.15248 0.75324 -0.02329 56 56 23 H 1S 0.83754 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.18488 2 1PX 0.00000 0.95049 3 1PY 0.00000 0.00000 1.01461 4 1PZ 0.00000 0.00000 0.00000 0.99203 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09779 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96279 7 1PY 0.00000 1.09096 8 1PZ 0.00000 0.00000 0.98366 9 3 C 1S 0.00000 0.00000 0.00000 1.09690 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96013 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08957 12 1PZ 0.00000 0.98261 13 4 C 1S 0.00000 0.00000 1.18526 14 1PX 0.00000 0.00000 0.00000 0.97048 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02019 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99147 17 5 H 1S 0.00000 0.85810 18 6 H 1S 0.00000 0.00000 0.85658 19 7 C 1S 0.00000 0.00000 0.00000 1.09356 20 1PX 0.00000 0.00000 0.00000 0.00000 1.05732 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00754 22 1PZ 0.00000 1.12366 23 8 H 1S 0.00000 0.00000 0.85779 24 9 H 1S 0.00000 0.00000 0.00000 0.85874 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.09370 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05543 27 1PY 0.00000 1.00893 28 1PZ 0.00000 0.00000 1.12543 29 11 H 1S 0.00000 0.00000 0.00000 0.85784 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85864 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85549 32 14 H 1S 0.00000 0.85474 33 15 C 1S 0.00000 0.00000 1.10936 34 1PX 0.00000 0.00000 0.00000 0.84046 35 1PY 0.00000 0.00000 0.00000 0.00000 0.95364 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.03239 37 16 H 1S 0.00000 0.86686 38 17 C 1S 0.00000 0.00000 1.10905 39 1PX 0.00000 0.00000 0.00000 0.84640 40 1PY 0.00000 0.00000 0.00000 0.00000 0.95771 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.02156 42 18 H 1S 0.00000 0.86643 43 19 O 1S 0.00000 0.00000 1.86859 44 1PX 0.00000 0.00000 0.00000 1.42392 45 1PY 0.00000 0.00000 0.00000 0.00000 1.38962 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.77432 47 20 O 1S 0.00000 1.88929 48 1PX 0.00000 0.00000 1.42899 49 1PY 0.00000 0.00000 0.00000 1.31444 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.75926 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.10532 52 1PX 0.00000 1.01997 53 1PY 0.00000 0.00000 0.71789 54 1PZ 0.00000 0.00000 0.00000 1.01385 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85583 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.83754 Gross orbital populations: 1 1 1 C 1S 1.18488 2 1PX 0.95049 3 1PY 1.01461 4 1PZ 0.99203 5 2 C 1S 1.09779 6 1PX 0.96279 7 1PY 1.09096 8 1PZ 0.98366 9 3 C 1S 1.09690 10 1PX 0.96013 11 1PY 1.08957 12 1PZ 0.98261 13 4 C 1S 1.18526 14 1PX 0.97048 15 1PY 1.02019 16 1PZ 0.99147 17 5 H 1S 0.85810 18 6 H 1S 0.85658 19 7 C 1S 1.09356 20 1PX 1.05732 21 1PY 1.00754 22 1PZ 1.12366 23 8 H 1S 0.85779 24 9 H 1S 0.85874 25 10 C 1S 1.09370 26 1PX 1.05543 27 1PY 1.00893 28 1PZ 1.12543 29 11 H 1S 0.85784 30 12 H 1S 0.85864 31 13 H 1S 0.85549 32 14 H 1S 0.85474 33 15 C 1S 1.10936 34 1PX 0.84046 35 1PY 0.95364 36 1PZ 1.03239 37 16 H 1S 0.86686 38 17 C 1S 1.10905 39 1PX 0.84640 40 1PY 0.95771 41 1PZ 1.02156 42 18 H 1S 0.86643 43 19 O 1S 1.86859 44 1PX 1.42392 45 1PY 1.38962 46 1PZ 1.77432 47 20 O 1S 1.88929 48 1PX 1.42899 49 1PY 1.31444 50 1PZ 1.75926 51 21 C 1S 1.10532 52 1PX 1.01997 53 1PY 0.71789 54 1PZ 1.01385 55 22 H 1S 0.85583 56 23 H 1S 0.83754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142010 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129221 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167404 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858101 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856584 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857789 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858741 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.283491 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857836 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858639 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855493 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854737 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.935837 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866859 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.934719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866434 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.456457 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.391978 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.857027 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.855828 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.837545 Mulliken charges: 1 1 C -0.142010 2 C -0.135186 3 C -0.129221 4 C -0.167404 5 H 0.141899 6 H 0.143416 7 C -0.282085 8 H 0.142211 9 H 0.141259 10 C -0.283491 11 H 0.142164 12 H 0.141361 13 H 0.144507 14 H 0.145263 15 C 0.064163 16 H 0.133141 17 C 0.065281 18 H 0.133566 19 O -0.456457 20 O -0.391978 21 C 0.142973 22 H 0.144172 23 H 0.162455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000111 2 C 0.010077 3 C 0.015287 4 C -0.023988 7 C 0.001385 10 C 0.000035 15 C 0.197304 17 C 0.198847 19 O -0.456457 20 O -0.391978 21 C 0.449600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5739 Y= -0.2912 Z= -0.9723 Tot= 3.7152 N-N= 3.897081190520D+02 E-N=-7.029478322213D+02 KE=-3.754151101264D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186840 -1.100821 2 O -1.119550 -1.094705 3 O -1.073344 -0.905689 4 O -0.971287 -0.985838 5 O -0.954188 -0.946376 6 O -0.924609 -0.965016 7 O -0.871734 -0.804040 8 O -0.797495 -0.761609 9 O -0.768243 -0.779658 10 O -0.745406 -0.782581 11 O -0.668614 -0.649987 12 O -0.637723 -0.595438 13 O -0.629721 -0.596798 14 O -0.614828 -0.603581 15 O -0.572751 -0.579026 16 O -0.549593 -0.530493 17 O -0.542081 -0.520667 18 O -0.524463 -0.467383 19 O -0.514904 -0.463703 20 O -0.491556 -0.496909 21 O -0.489813 -0.466220 22 O -0.481409 -0.475654 23 O -0.475254 -0.486970 24 O -0.458143 -0.437255 25 O -0.450302 -0.452616 26 O -0.424924 -0.418668 27 O -0.413378 -0.429962 28 O -0.374838 -0.319189 29 O -0.350704 -0.269626 30 O -0.327219 -0.384277 31 V -0.011799 -0.345382 32 V 0.070014 -0.185974 33 V 0.081599 -0.154037 34 V 0.093112 -0.161807 35 V 0.121033 -0.214318 36 V 0.122516 -0.231961 37 V 0.131244 -0.203643 38 V 0.134504 -0.211747 39 V 0.141414 -0.224942 40 V 0.146198 -0.174319 41 V 0.153502 -0.244435 42 V 0.155302 -0.177996 43 V 0.164926 -0.215077 44 V 0.179636 -0.275396 45 V 0.185519 -0.277483 46 V 0.186152 -0.248086 47 V 0.198118 -0.259336 48 V 0.201739 -0.255817 49 V 0.202850 -0.247626 50 V 0.204296 -0.265195 51 V 0.209198 -0.271322 52 V 0.212353 -0.250934 53 V 0.213288 -0.272078 54 V 0.213655 -0.274643 55 V 0.216457 -0.263389 56 V 0.218897 -0.257700 Total kinetic energy from orbitals=-3.754151101264D+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 -0.035815790 0.122277725 -0.074397321 2 6 -0.013495379 -0.030778622 0.029306543 3 6 -0.032330850 0.014759916 0.026477552 4 6 0.062310775 -0.118130786 -0.060670971 5 1 -0.004880294 -0.007742059 0.038004583 6 1 -0.009979439 0.005374418 0.037200014 7 6 0.005561796 -0.006063041 -0.016902467 8 1 -0.006743338 -0.002214566 -0.000399242 9 1 0.005453816 0.003389409 0.003012431 10 6 0.000428801 0.006696374 -0.017606282 11 1 -0.006322487 -0.003227363 -0.000351439 12 1 0.006145764 0.001714359 0.003115107 13 1 0.000901244 -0.001765616 0.001737479 14 1 -0.000640586 0.001997911 0.001567328 15 6 0.014145453 0.044152868 -0.029485869 16 1 -0.002015326 0.001974430 0.005018198 17 6 0.034800293 -0.019327432 -0.018570489 18 1 -0.000338171 -0.002509176 0.005933880 19 8 0.033306757 0.018567463 -0.065812429 20 8 -0.046906648 0.054148898 0.009376384 21 6 0.001650764 -0.003403512 0.066694159 22 1 0.017122253 -0.028166195 0.054728093 23 1 -0.022359409 -0.051725402 0.002024757 ------------------------------------------------------------------- Cartesian Forces: Max 0.122277725 RMS 0.033827667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099811685 RMS 0.018797364 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 --- 0.00491 0.00755 0.00855 0.01163 0.02063 Eigenvalues --- 0.02213 0.02979 0.02995 0.03407 0.03874 Eigenvalues --- 0.04572 0.04582 0.04671 0.04796 0.04965 Eigenvalues --- 0.05101 0.05225 0.05313 0.05761 0.06512 Eigenvalues --- 0.07006 0.07422 0.07656 0.07900 0.07900 Eigenvalues --- 0.08230 0.08262 0.08422 0.09050 0.09511 Eigenvalues --- 0.10467 0.11286 0.12599 0.12661 0.13577 Eigenvalues --- 0.16797 0.18917 0.21077 0.24437 0.25975 Eigenvalues --- 0.26285 0.27466 0.28027 0.28697 0.29774 Eigenvalues --- 0.29835 0.29914 0.31461 0.31462 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31669 0.37230 0.37230 Eigenvalues --- 0.38164 0.39509 0.41266 RFO step: Lambda=-1.54086992D-01 EMin= 4.91229937D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.04332094 RMS(Int)= 0.00166729 Iteration 2 RMS(Cart)= 0.00141682 RMS(Int)= 0.00098280 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00098279 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00415 0.00000 -0.00820 -0.00815 2.87601 R2 2.87795 -0.09981 0.00000 -0.12416 -0.12404 2.75392 R3 2.11616 -0.01822 0.00000 -0.02006 -0.02006 2.09609 R4 2.88417 0.01702 0.00000 0.02123 0.02124 2.90540 R5 2.11840 -0.00201 0.00000 -0.00222 -0.00222 2.11618 R6 2.88414 0.01778 0.00000 0.02226 0.02232 2.90646 R7 2.88416 -0.00330 0.00000 -0.00760 -0.00756 2.87660 R8 2.88416 0.01607 0.00000 0.02044 0.02038 2.90454 R9 2.11842 -0.00206 0.00000 -0.00227 -0.00227 2.11614 R10 2.88415 0.01758 0.00000 0.02175 0.02166 2.90581 R11 2.11615 -0.01839 0.00000 -0.02025 -0.02025 2.09590 R12 2.11616 -0.00655 0.00000 -0.00722 -0.00722 2.10894 R13 2.11615 -0.00644 0.00000 -0.00709 -0.00709 2.10906 R14 2.87795 0.01378 0.00000 0.02117 0.02109 2.89904 R15 2.11614 -0.00655 0.00000 -0.00722 -0.00722 2.10892 R16 2.11615 -0.00645 0.00000 -0.00710 -0.00710 2.10905 R17 2.11617 -0.00124 0.00000 -0.00137 -0.00137 2.11480 R18 2.87796 0.00657 0.00000 0.01242 0.01176 2.88972 R19 2.70231 0.02129 0.00000 0.02049 0.01993 2.72224 R20 2.11616 -0.00146 0.00000 -0.00161 -0.00161 2.11456 R21 2.70231 0.02988 0.00000 0.02636 0.02651 2.72882 R22 2.68644 0.07938 0.00000 0.07234 0.07271 2.75915 R23 2.82119 -0.03859 0.00000 -0.04204 -0.04138 2.77982 R24 2.02201 0.03594 0.00000 0.03534 0.03534 2.05734 R25 2.02201 0.02122 0.00000 0.02086 0.02086 2.04286 A1 1.91767 0.01645 0.00000 0.02329 0.02321 1.94088 A2 1.91065 0.01503 0.00000 0.04073 0.03970 1.95035 A3 1.92433 -0.00004 0.00000 0.01134 0.00964 1.93397 A4 1.90352 -0.01431 0.00000 -0.02215 -0.02211 1.88141 A5 1.91765 0.00855 0.00000 0.01015 0.01013 1.92778 A6 1.90361 0.00225 0.00000 0.00852 0.00863 1.91224 A7 1.91767 0.00271 0.00000 0.01037 0.01044 1.92811 A8 1.90352 0.00761 0.00000 0.00302 0.00301 1.90654 A9 1.91767 -0.00688 0.00000 -0.01006 -0.01017 1.90750 A10 1.90353 -0.01405 0.00000 -0.02154 -0.02144 1.88209 A11 1.91767 0.00820 0.00000 0.00958 0.00955 1.92721 A12 1.90355 0.00214 0.00000 0.00868 0.00870 1.91224 A13 1.91768 0.00303 0.00000 0.01098 0.01105 1.92873 A14 1.90358 0.00729 0.00000 0.00157 0.00152 1.90510 A15 1.91763 -0.00668 0.00000 -0.00943 -0.00946 1.90817 A16 1.91766 0.01705 0.00000 0.02345 0.02338 1.94104 A17 1.92433 0.00002 0.00000 0.01127 0.00964 1.93397 A18 1.91069 0.01441 0.00000 0.04004 0.03897 1.94967 A19 1.91064 0.00170 0.00000 0.00233 0.00236 1.91300 A20 1.91071 0.00252 0.00000 0.00253 0.00255 1.91326 A21 1.91766 -0.00622 0.00000 -0.00648 -0.00657 1.91109 A22 1.87568 -0.00257 0.00000 -0.00436 -0.00437 1.87131 A23 1.92430 0.00630 0.00000 0.00780 0.00787 1.93217 A24 1.92435 -0.00158 0.00000 -0.00170 -0.00171 1.92264 A25 1.91767 -0.00725 0.00000 -0.00757 -0.00773 1.90993 A26 1.91071 0.00187 0.00000 0.00259 0.00267 1.91338 A27 1.91063 0.00298 0.00000 0.00289 0.00292 1.91355 A28 1.92436 0.00678 0.00000 0.00805 0.00813 1.93249 A29 1.92431 -0.00148 0.00000 -0.00139 -0.00136 1.92295 A30 1.87566 -0.00273 0.00000 -0.00443 -0.00446 1.87120 A31 1.91065 0.00035 0.00000 0.00319 0.00297 1.91361 A32 1.91766 -0.00510 0.00000 -0.00431 -0.00421 1.91344 A33 1.91069 0.01727 0.00000 0.01966 0.01967 1.93037 A34 1.92434 0.01189 0.00000 0.01696 0.01717 1.94150 A35 1.87565 -0.00268 0.00000 -0.00336 -0.00311 1.87253 A36 1.92436 -0.02144 0.00000 -0.03180 -0.03227 1.89209 A37 1.91767 -0.00599 0.00000 -0.00681 -0.00698 1.91069 A38 1.91068 0.00127 0.00000 0.00362 0.00348 1.91417 A39 1.91069 0.01114 0.00000 0.01330 0.01343 1.92411 A40 1.92436 0.00895 0.00000 0.01371 0.01399 1.93836 A41 1.92433 -0.01224 0.00000 -0.01761 -0.01777 1.90657 A42 1.87561 -0.00288 0.00000 -0.00596 -0.00592 1.86968 A43 1.70904 0.04816 0.00000 0.07077 0.07010 1.77914 A44 1.68319 0.06051 0.00000 0.07964 0.08065 1.76384 A45 2.07921 -0.06844 0.00000 -0.08745 -0.08744 1.99177 A46 1.45891 0.07378 0.00000 0.13305 0.13323 1.59215 A47 1.56599 0.06397 0.00000 0.10053 0.09907 1.66506 A48 1.94161 -0.00835 0.00000 -0.01382 -0.01320 1.92841 A49 2.30149 -0.03169 0.00000 -0.06427 -0.06555 2.23594 A50 1.91063 0.01728 0.00000 0.02349 0.01691 1.92755 D1 -1.03920 -0.00674 0.00000 -0.00805 -0.00854 -1.04774 D2 3.14105 -0.00640 0.00000 -0.01322 -0.01365 3.12740 D3 1.03806 -0.00461 0.00000 -0.01240 -0.01287 1.02519 D4 1.07643 0.01318 0.00000 0.04665 0.04704 1.12348 D5 -1.02650 0.01352 0.00000 0.04148 0.04193 -0.98457 D6 -3.12949 0.01531 0.00000 0.04230 0.04271 -3.08678 D7 0.00091 0.00038 0.00000 0.00077 0.00081 0.00173 D8 2.10837 0.02929 0.00000 0.07288 0.07303 2.18140 D9 -2.10650 -0.02888 0.00000 -0.07213 -0.07223 -2.17872 D10 0.00096 0.00004 0.00000 -0.00003 -0.00001 0.00095 D11 -3.12947 -0.00252 0.00000 -0.00370 -0.00363 -3.13310 D12 -1.07758 -0.00316 0.00000 -0.00615 -0.00606 -1.08364 D13 1.03812 -0.00746 0.00000 -0.01074 -0.01070 1.02742 D14 -1.02655 0.00073 0.00000 0.00133 0.00129 -1.02526 D15 1.02534 0.00009 0.00000 -0.00112 -0.00114 1.02421 D16 3.14104 -0.00421 0.00000 -0.00571 -0.00577 3.13526 D17 1.07640 -0.00131 0.00000 -0.00278 -0.00288 1.07352 D18 3.12829 -0.00195 0.00000 -0.00522 -0.00531 3.12298 D19 -1.03920 -0.00624 0.00000 -0.00982 -0.00995 -1.04915 D20 -1.03907 0.01721 0.00000 0.02834 0.02838 -1.01069 D21 3.12841 0.00912 0.00000 0.01337 0.01327 -3.14151 D22 1.07660 0.00537 0.00000 0.01072 0.01047 1.08708 D23 1.03819 0.00568 0.00000 0.00831 0.00843 1.04663 D24 -1.07751 -0.00241 0.00000 -0.00666 -0.00668 -1.08419 D25 -3.12932 -0.00616 0.00000 -0.00931 -0.00948 -3.13880 D26 3.14114 0.00953 0.00000 0.01675 0.01685 -3.12519 D27 1.02544 0.00144 0.00000 0.00178 0.00174 1.02718 D28 -1.02637 -0.00232 0.00000 -0.00087 -0.00106 -1.02743 D29 1.03811 0.00690 0.00000 0.00772 0.00821 1.04633 D30 -1.07755 -0.01308 0.00000 -0.04656 -0.04695 -1.12451 D31 3.14108 0.00691 0.00000 0.01366 0.01415 -3.12796 D32 1.02541 -0.01308 0.00000 -0.04062 -0.04102 0.98439 D33 -1.03919 0.00507 0.00000 0.01336 0.01391 -1.02528 D34 3.12833 -0.01491 0.00000 -0.04091 -0.04126 3.08707 D35 -1.03920 0.00773 0.00000 0.01081 0.01078 -1.02841 D36 3.12827 0.00274 0.00000 0.00398 0.00394 3.13221 D37 1.07641 0.00321 0.00000 0.00615 0.00607 1.08248 D38 3.14103 0.00456 0.00000 0.00573 0.00579 -3.13636 D39 1.02531 -0.00043 0.00000 -0.00110 -0.00105 1.02426 D40 -1.02654 0.00004 0.00000 0.00107 0.00108 -1.02546 D41 1.03808 0.00636 0.00000 0.00959 0.00967 1.04775 D42 -1.07764 0.00136 0.00000 0.00276 0.00282 -1.07481 D43 -3.12949 0.00184 0.00000 0.00493 0.00496 -3.12453 D44 -3.12936 -0.00814 0.00000 -0.01265 -0.01257 3.14126 D45 1.03819 -0.01985 0.00000 -0.03294 -0.03308 1.00510 D46 -1.07751 -0.00110 0.00000 -0.00339 -0.00289 -1.08041 D47 1.07656 0.00333 0.00000 0.00739 0.00739 1.08395 D48 -1.03909 -0.00838 0.00000 -0.01290 -0.01312 -1.05220 D49 3.12840 0.01037 0.00000 0.01665 0.01707 -3.13771 D50 -1.02642 -0.00084 0.00000 -0.00128 -0.00128 -1.02771 D51 3.14112 -0.01255 0.00000 -0.02157 -0.02179 3.11933 D52 1.02542 0.00620 0.00000 0.00798 0.00839 1.03381 D53 0.00090 0.00010 0.00000 0.00010 0.00009 0.00099 D54 2.10841 0.00209 0.00000 0.00361 0.00359 2.11200 D55 -2.10647 0.00202 0.00000 0.00227 0.00228 -2.10419 D56 -2.10647 -0.00203 0.00000 -0.00361 -0.00362 -2.11009 D57 0.00104 -0.00004 0.00000 -0.00011 -0.00012 0.00091 D58 2.06934 -0.00012 0.00000 -0.00144 -0.00143 2.06791 D59 2.10839 -0.00179 0.00000 -0.00202 -0.00204 2.10635 D60 -2.06728 0.00020 0.00000 0.00148 0.00146 -2.06582 D61 0.00102 0.00012 0.00000 0.00015 0.00016 0.00117 D62 0.00078 0.00132 0.00000 0.00276 0.00278 0.00356 D63 2.10825 0.00476 0.00000 0.01166 0.01157 2.11983 D64 -2.10668 -0.00083 0.00000 0.00189 0.00179 -2.10489 D65 -2.10662 -0.00344 0.00000 -0.00928 -0.00927 -2.11590 D66 0.00085 0.00000 0.00000 -0.00038 -0.00048 0.00037 D67 2.06910 -0.00559 0.00000 -0.01016 -0.01026 2.05884 D68 2.10826 0.00578 0.00000 0.00407 0.00416 2.11241 D69 -2.06745 0.00923 0.00000 0.01297 0.01294 -2.05451 D70 0.00080 0.00364 0.00000 0.00319 0.00316 0.00396 D71 1.87111 -0.00660 0.00000 -0.00500 -0.00473 1.86638 D72 -2.33841 0.00184 0.00000 0.00776 0.00805 -2.33036 D73 -0.24053 0.00222 0.00000 0.00788 0.00857 -0.23196 D74 -1.88467 0.01090 0.00000 0.00862 0.00800 -1.87667 D75 0.22697 0.00287 0.00000 -0.00244 -0.00339 0.22358 D76 2.32484 0.00488 0.00000 0.00036 -0.00018 2.32466 D77 0.44437 -0.02238 0.00000 -0.03937 -0.03771 0.40666 D78 2.37792 0.00261 0.00000 0.01040 0.00362 2.38154 D79 -1.99183 0.00894 0.00000 0.01588 0.02164 -1.97020 D80 -0.44237 0.02587 0.00000 0.04335 0.04111 -0.40126 D81 -2.09279 -0.02981 0.00000 -0.07341 -0.07276 -2.16555 D82 1.64285 0.01048 0.00000 0.02961 0.02993 1.67278 Item Value Threshold Converged? Maximum Force 0.099812 0.000450 NO RMS Force 0.018797 0.000300 NO Maximum Displacement 0.269287 0.001800 NO RMS Displacement 0.043240 0.001200 NO Predicted change in Energy=-6.879356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578312 -0.707010 0.719309 2 6 0 -2.078832 -0.706714 0.458935 3 6 0 -3.045473 1.657088 0.302833 4 6 0 -4.128757 0.639505 0.631782 5 1 0 -4.114013 -1.396899 0.035634 6 1 0 -4.962687 0.677557 -0.098438 7 6 0 -1.847606 -0.150231 -0.955520 8 1 0 -0.754804 -0.144868 -1.181828 9 1 0 -2.336949 -0.816747 -1.705122 10 6 0 -2.427925 1.266768 -1.049460 11 1 0 -1.634076 2.001155 -1.325004 12 1 0 -3.209170 1.310827 -1.845268 13 1 0 -3.479975 2.687955 0.252772 14 1 0 -1.666716 -1.744499 0.543752 15 6 0 -1.954857 1.616469 1.386066 16 1 0 -1.157514 2.363914 1.145312 17 6 0 -1.378618 0.203293 1.482230 18 1 0 -0.275864 0.204940 1.292396 19 8 0 -2.502173 1.972924 2.670031 20 8 0 -1.579038 -0.302261 2.819942 21 6 0 -2.531037 0.683548 3.354511 22 1 0 -2.142357 1.132842 4.266832 23 1 0 -3.609063 0.615021 3.397014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521918 0.000000 3 C 2.458929 2.558579 0.000000 4 C 1.457311 2.458531 1.522231 0.000000 5 H 1.109204 2.190319 3.246538 2.121922 0.000000 6 H 2.121846 3.247074 2.190025 1.109103 2.245349 7 C 2.471922 1.537473 2.506938 2.889093 2.770048 8 H 3.450003 2.181931 3.270846 3.909985 3.786037 9 H 2.725966 2.182173 3.264009 3.285174 2.554362 10 C 2.889244 2.508337 1.537014 2.472420 3.333983 11 H 3.910681 3.273041 2.181806 3.450584 4.421333 12 H 3.284051 3.264581 2.181979 2.726186 3.418818 13 H 3.428282 3.678245 1.119814 2.181906 4.139467 14 H 2.182064 1.119836 3.678289 3.428246 2.523543 15 C 2.911825 2.504420 1.537689 2.499849 3.945378 16 H 3.933487 3.278521 2.184895 3.473555 4.910803 17 C 2.499871 1.538033 2.506573 2.911496 3.483625 18 H 3.473649 2.185512 3.280046 3.933197 4.344735 19 O 3.485030 3.499803 2.449194 2.928863 4.570972 20 O 2.928067 2.446983 3.510743 3.489417 3.921313 21 C 3.158279 3.243713 3.244250 3.157198 4.224810 22 H 4.246403 4.229430 4.099236 4.171661 5.309430 23 H 2.986438 3.566636 3.313229 2.813750 3.949895 6 7 8 9 10 6 H 0.000000 7 C 3.335199 0.000000 8 H 4.422262 1.116002 0.000000 9 H 3.421824 1.116066 1.796787 0.000000 10 C 2.770673 1.534105 2.193074 2.186139 0.000000 11 H 3.786294 2.193301 2.323582 2.929008 1.115995 12 H 2.554852 2.186366 2.929695 2.303689 1.116062 13 H 2.522594 3.489971 4.184438 4.174062 2.195994 14 H 4.140313 2.195958 2.523495 2.523365 3.490772 15 C 3.483152 2.935261 3.337141 3.952465 2.505568 16 H 4.343968 3.348231 3.445540 4.430875 2.763096 17 C 3.945756 2.507500 2.758181 3.481106 2.939640 18 H 4.911628 2.765799 2.544313 3.778496 3.353078 19 O 3.923840 4.252159 4.730238 5.191486 3.786658 20 O 4.574502 3.788054 4.088801 4.616853 4.260837 21 C 4.223247 4.442818 4.941624 5.280951 4.443617 22 H 5.217003 5.385733 5.765912 6.285141 5.325640 23 H 3.748918 4.757403 5.448854 5.449773 4.646610 11 12 13 14 15 11 H 0.000000 12 H 1.796705 0.000000 13 H 2.523572 2.524200 0.000000 14 H 4.186076 4.173919 4.797836 0.000000 15 C 2.756951 3.479689 2.181381 3.476871 0.000000 16 H 2.541883 3.776487 2.509075 4.183327 1.119103 17 C 3.343371 3.955983 3.478623 2.181201 1.529172 18 H 3.452811 4.435335 4.184795 2.509034 2.195496 19 O 4.088360 4.618023 2.703795 4.363288 1.440549 20 O 4.742291 5.198419 4.375536 2.696068 2.424617 21 C 4.943529 5.281197 3.812993 3.813507 2.253242 22 H 5.681632 6.207055 4.507802 4.729340 2.927092 23 H 5.302771 5.303355 3.768286 4.181046 2.789840 16 17 18 19 20 16 H 0.000000 17 C 2.197882 0.000000 18 H 2.336687 1.118975 0.000000 19 O 2.070204 2.409324 3.159129 0.000000 20 O 3.176563 1.444031 2.070969 2.459902 0.000000 21 C 3.096894 2.250366 3.093087 1.460081 1.471015 22 H 3.497047 3.033376 3.632089 1.839832 2.114318 23 H 3.760170 2.968299 3.963306 1.896737 2.301178 21 22 23 21 C 0.000000 22 H 1.088700 0.000000 23 H 1.081038 1.782119 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 0.621104 0.700921 1.478978 2 6 0 0.708127 1.275124 0.072227 3 6 0 0.678582 -1.282888 0.027245 4 6 0 0.602877 -0.756051 1.453393 5 1 0 1.441142 1.073420 2.126369 6 1 0 1.412373 -1.171411 2.087665 7 6 0 2.007457 0.758180 -0.566784 8 1 0 2.106273 1.169391 -1.599549 9 1 0 2.884349 1.122997 0.019367 10 6 0 1.990201 -0.775603 -0.593021 11 1 0 2.081076 -1.153718 -1.639069 12 1 0 2.857651 -1.180216 -0.019076 13 1 0 0.649401 -2.402311 0.022177 14 1 0 0.706435 2.394460 0.105645 15 6 0 -0.507643 -0.739114 -0.786183 16 1 0 -0.453079 -1.125382 -1.835093 17 6 0 -0.492593 0.789713 -0.757347 18 1 0 -0.430398 1.210801 -1.792200 19 8 0 -1.755653 -1.192386 -0.227437 20 8 0 -1.726059 1.266832 -0.177568 21 6 0 -2.267465 0.024917 0.395505 22 1 0 -3.266478 -0.169376 0.008865 23 1 0 -2.178929 -0.335414 1.410869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0125222 1.1829140 1.0569613 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 387.9980010471 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005153 0.000092 -0.005393 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.594463235791E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024808635 0.092689157 -0.063853867 2 6 -0.007345755 -0.025227162 0.027844969 3 6 -0.024316802 0.015570104 0.025446211 4 6 0.049668676 -0.089811717 -0.051852349 5 1 -0.003361104 -0.012082033 0.033483822 6 1 -0.012298090 0.009852080 0.031989473 7 6 0.004076551 -0.001686452 -0.009519707 8 1 -0.005849425 -0.001155628 -0.000102954 9 1 0.004415101 0.002650708 0.002824611 10 6 0.002081620 0.002784460 -0.009903962 11 1 -0.004968195 -0.003290630 0.000054620 12 1 0.004896113 0.001506538 0.002875050 13 1 0.001093389 -0.002271488 0.000694982 14 1 -0.000900600 0.002376057 0.000345468 15 6 0.005547126 0.028725876 -0.012528431 16 1 -0.003193339 0.000685324 0.005606828 17 6 0.021485523 -0.016067066 -0.011722316 18 1 -0.001983471 -0.002563051 0.006595249 19 8 0.023225950 -0.013682868 -0.034965312 20 8 -0.035533190 0.041015350 0.002271665 21 6 0.005516784 0.026077251 0.033865597 22 1 0.009395415 -0.020020438 0.023967291 23 1 -0.006843642 -0.036074372 -0.003416938 ------------------------------------------------------------------- Cartesian Forces: Max 0.092689157 RMS 0.025115051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068738457 RMS 0.011531707 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= -6.45D-02 DEPred=-6.88D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0694D+00 Trust test= 9.37D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.548 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.83125. Iteration 1 RMS(Cart)= 0.07564152 RMS(Int)= 0.00751230 Iteration 2 RMS(Cart)= 0.00666357 RMS(Int)= 0.00511437 Iteration 3 RMS(Cart)= 0.00015997 RMS(Int)= 0.00511299 Iteration 4 RMS(Cart)= 0.00000413 RMS(Int)= 0.00511299 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00511299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87601 -0.00241 -0.01493 0.00000 -0.01450 2.86150 R2 2.75392 -0.06874 -0.22714 0.00000 -0.22611 2.52781 R3 2.09609 -0.01150 -0.03674 0.00000 -0.03674 2.05935 R4 2.90540 0.00966 0.03889 0.00000 0.03889 2.94429 R5 2.11618 -0.00251 -0.00406 0.00000 -0.00406 2.11212 R6 2.90646 0.00725 0.04088 0.00000 0.04112 2.94758 R7 2.87660 -0.00222 -0.01384 0.00000 -0.01344 2.86316 R8 2.90454 0.00960 0.03731 0.00000 0.03699 2.94152 R9 2.11614 -0.00255 -0.00417 0.00000 -0.00417 2.11198 R10 2.90581 0.00734 0.03966 0.00000 0.03908 2.94489 R11 2.09590 -0.01148 -0.03708 0.00000 -0.03708 2.05882 R12 2.10894 -0.00571 -0.01322 0.00000 -0.01322 2.09572 R13 2.10906 -0.00542 -0.01298 0.00000 -0.01298 2.09608 R14 2.89904 0.00898 0.03862 0.00000 0.03811 2.93715 R15 2.10892 -0.00571 -0.01322 0.00000 -0.01322 2.09571 R16 2.10905 -0.00542 -0.01301 0.00000 -0.01301 2.09605 R17 2.11480 -0.00302 -0.00250 0.00000 -0.00250 2.11229 R18 2.88972 0.00125 0.02153 0.00000 0.01905 2.90877 R19 2.72224 0.00202 0.03650 0.00000 0.03418 2.75642 R20 2.11456 -0.00308 -0.00294 0.00000 -0.00294 2.11161 R21 2.72882 0.00773 0.04855 0.00000 0.04976 2.77859 R22 2.75915 0.02407 0.13316 0.00000 0.13382 2.89297 R23 2.77982 -0.03070 -0.07577 0.00000 -0.07326 2.70656 R24 2.05734 0.01518 0.06471 0.00000 0.06471 2.12205 R25 2.04286 0.00898 0.03820 0.00000 0.03820 2.08106 A1 1.94088 0.01135 0.04250 0.00000 0.04202 1.98290 A2 1.95035 0.01049 0.07271 0.00000 0.06720 2.01755 A3 1.93397 0.00301 0.01766 0.00000 0.00882 1.94279 A4 1.88141 -0.00983 -0.04049 0.00000 -0.04027 1.84114 A5 1.92778 0.00567 0.01855 0.00000 0.01851 1.94629 A6 1.91224 0.00248 0.01580 0.00000 0.01630 1.92854 A7 1.92811 0.00347 0.01912 0.00000 0.01938 1.94750 A8 1.90654 0.00286 0.00552 0.00000 0.00559 1.91213 A9 1.90750 -0.00464 -0.01862 0.00000 -0.01916 1.88835 A10 1.88209 -0.00991 -0.03926 0.00000 -0.03875 1.84334 A11 1.92721 0.00556 0.01748 0.00000 0.01739 1.94460 A12 1.91224 0.00266 0.01592 0.00000 0.01595 1.92819 A13 1.92873 0.00364 0.02023 0.00000 0.02049 1.94922 A14 1.90510 0.00279 0.00279 0.00000 0.00265 1.90775 A15 1.90817 -0.00474 -0.01733 0.00000 -0.01750 1.89067 A16 1.94104 0.01160 0.04282 0.00000 0.04241 1.98345 A17 1.93397 0.00294 0.01765 0.00000 0.00917 1.94314 A18 1.94967 0.01038 0.07137 0.00000 0.06567 2.01534 A19 1.91300 0.00139 0.00432 0.00000 0.00446 1.91746 A20 1.91326 0.00157 0.00467 0.00000 0.00478 1.91805 A21 1.91109 -0.00435 -0.01204 0.00000 -0.01247 1.89861 A22 1.87131 -0.00179 -0.00801 0.00000 -0.00807 1.86323 A23 1.93217 0.00408 0.01441 0.00000 0.01478 1.94695 A24 1.92264 -0.00079 -0.00313 0.00000 -0.00320 1.91944 A25 1.90993 -0.00451 -0.01416 0.00000 -0.01493 1.89500 A26 1.91338 0.00134 0.00488 0.00000 0.00524 1.91862 A27 1.91355 0.00175 0.00534 0.00000 0.00545 1.91900 A28 1.93249 0.00421 0.01489 0.00000 0.01530 1.94779 A29 1.92295 -0.00085 -0.00249 0.00000 -0.00241 1.92054 A30 1.87120 -0.00181 -0.00816 0.00000 -0.00829 1.86290 A31 1.91361 0.00074 0.00544 0.00000 0.00441 1.91803 A32 1.91344 -0.00289 -0.00772 0.00000 -0.00741 1.90604 A33 1.93037 0.00924 0.03603 0.00000 0.03578 1.96615 A34 1.94150 0.00845 0.03144 0.00000 0.03238 1.97389 A35 1.87253 -0.00177 -0.00570 0.00000 -0.00439 1.86814 A36 1.89209 -0.01369 -0.05909 0.00000 -0.06100 1.83109 A37 1.91069 -0.00259 -0.01277 0.00000 -0.01371 1.89698 A38 1.91417 0.00105 0.00638 0.00000 0.00585 1.92002 A39 1.92411 0.00727 0.02459 0.00000 0.02539 1.94950 A40 1.93836 0.00729 0.02563 0.00000 0.02689 1.96525 A41 1.90657 -0.01091 -0.03254 0.00000 -0.03312 1.87344 A42 1.86968 -0.00202 -0.01085 0.00000 -0.01089 1.85880 A43 1.77914 0.02818 0.12837 0.00000 0.12300 1.90213 A44 1.76384 0.03579 0.14769 0.00000 0.15114 1.91498 A45 1.99177 -0.03545 -0.16013 0.00000 -0.15768 1.83409 A46 1.59215 0.04099 0.24399 0.00000 0.23786 1.83001 A47 1.66506 0.03806 0.18142 0.00000 0.16626 1.83132 A48 1.92841 -0.00431 -0.02417 0.00000 -0.02057 1.90784 A49 2.23594 -0.02624 -0.12004 0.00000 -0.12282 2.11312 A50 1.92755 0.01117 0.03097 0.00000 -0.00451 1.92304 D1 -1.04774 -0.00485 -0.01563 0.00000 -0.01811 -1.06585 D2 3.12740 -0.00632 -0.02499 0.00000 -0.02718 3.10022 D3 1.02519 -0.00573 -0.02357 0.00000 -0.02592 0.99927 D4 1.12348 0.01539 0.08615 0.00000 0.08809 1.21157 D5 -0.98457 0.01392 0.07678 0.00000 0.07902 -0.90555 D6 -3.08678 0.01450 0.07821 0.00000 0.08028 -3.00650 D7 0.00173 0.00004 0.00148 0.00000 0.00166 0.00339 D8 2.18140 0.02422 0.13373 0.00000 0.13371 2.31510 D9 -2.17872 -0.02415 -0.13226 0.00000 -0.13194 -2.31066 D10 0.00095 0.00002 -0.00002 0.00000 0.00010 0.00105 D11 -3.13310 -0.00216 -0.00665 0.00000 -0.00630 -3.13940 D12 -1.08364 -0.00259 -0.01109 0.00000 -0.01066 -1.09430 D13 1.02742 -0.00531 -0.01959 0.00000 -0.01943 1.00800 D14 -1.02526 0.00069 0.00237 0.00000 0.00218 -1.02307 D15 1.02421 0.00025 -0.00208 0.00000 -0.00218 1.02203 D16 3.13526 -0.00247 -0.01058 0.00000 -0.01094 3.12432 D17 1.07352 -0.00107 -0.00528 0.00000 -0.00580 1.06771 D18 3.12298 -0.00150 -0.00972 0.00000 -0.01016 3.11282 D19 -1.04915 -0.00423 -0.01822 0.00000 -0.01893 -1.06807 D20 -1.01069 0.01368 0.05197 0.00000 0.05206 -0.95863 D21 -3.14151 0.00563 0.02429 0.00000 0.02380 -3.11771 D22 1.08708 0.00311 0.01918 0.00000 0.01805 1.10512 D23 1.04663 0.00491 0.01544 0.00000 0.01598 1.06261 D24 -1.08419 -0.00315 -0.01224 0.00000 -0.01228 -1.09647 D25 -3.13880 -0.00566 -0.01735 0.00000 -0.01803 3.12636 D26 -3.12519 0.00806 0.03086 0.00000 0.03127 -3.09392 D27 1.02718 0.00001 0.00318 0.00000 0.00301 1.03019 D28 -1.02743 -0.00251 -0.00194 0.00000 -0.00274 -1.03017 D29 1.04633 0.00487 0.01504 0.00000 0.01758 1.06391 D30 -1.12451 -0.01536 -0.08598 0.00000 -0.08790 -1.21241 D31 -3.12796 0.00645 0.02590 0.00000 0.02833 -3.09963 D32 0.98439 -0.01378 -0.07512 0.00000 -0.07715 0.90724 D33 -1.02528 0.00578 0.02547 0.00000 0.02818 -0.99710 D34 3.08707 -0.01445 -0.07556 0.00000 -0.07730 3.00977 D35 -1.02841 0.00533 0.01975 0.00000 0.01968 -1.00873 D36 3.13221 0.00215 0.00721 0.00000 0.00700 3.13921 D37 1.08248 0.00254 0.01112 0.00000 0.01077 1.09325 D38 -3.13636 0.00256 0.01061 0.00000 0.01097 -3.12539 D39 1.02426 -0.00062 -0.00193 0.00000 -0.00170 1.02256 D40 -1.02546 -0.00023 0.00198 0.00000 0.00206 -1.02340 D41 1.04775 0.00439 0.01771 0.00000 0.01816 1.06591 D42 -1.07481 0.00121 0.00517 0.00000 0.00548 -1.06933 D43 -3.12453 0.00160 0.00908 0.00000 0.00925 -3.11529 D44 3.14126 -0.00547 -0.02302 0.00000 -0.02271 3.11854 D45 1.00510 -0.01460 -0.06058 0.00000 -0.06123 0.94388 D46 -1.08041 -0.00159 -0.00530 0.00000 -0.00290 -1.08331 D47 1.08395 0.00333 0.01354 0.00000 0.01345 1.09740 D48 -1.05220 -0.00579 -0.02402 0.00000 -0.02507 -1.07727 D49 -3.13771 0.00721 0.03126 0.00000 0.03326 -3.10445 D50 -1.02771 0.00006 -0.00235 0.00000 -0.00244 -1.03015 D51 3.11933 -0.00906 -0.03991 0.00000 -0.04096 3.07837 D52 1.03381 0.00395 0.01537 0.00000 0.01737 1.05119 D53 0.00099 0.00009 0.00016 0.00000 0.00009 0.00108 D54 2.11200 0.00150 0.00657 0.00000 0.00650 2.11850 D55 -2.10419 0.00134 0.00418 0.00000 0.00423 -2.09996 D56 -2.11009 -0.00140 -0.00663 0.00000 -0.00668 -2.11677 D57 0.00091 0.00000 -0.00022 0.00000 -0.00027 0.00065 D58 2.06791 -0.00016 -0.00261 0.00000 -0.00253 2.06538 D59 2.10635 -0.00123 -0.00374 0.00000 -0.00384 2.10251 D60 -2.06582 0.00018 0.00267 0.00000 0.00257 -2.06325 D61 0.00117 0.00002 0.00028 0.00000 0.00030 0.00148 D62 0.00356 0.00050 0.00510 0.00000 0.00521 0.00878 D63 2.11983 0.00481 0.02119 0.00000 0.02079 2.14062 D64 -2.10489 -0.00007 0.00328 0.00000 0.00244 -2.10245 D65 -2.11590 -0.00403 -0.01698 0.00000 -0.01695 -2.13284 D66 0.00037 0.00028 -0.00088 0.00000 -0.00137 -0.00100 D67 2.05884 -0.00460 -0.01880 0.00000 -0.01972 2.03912 D68 2.11241 0.00163 0.00761 0.00000 0.00799 2.12040 D69 -2.05451 0.00594 0.02370 0.00000 0.02357 -2.03094 D70 0.00396 0.00106 0.00579 0.00000 0.00522 0.00918 D71 1.86638 -0.00383 -0.00867 0.00000 -0.00781 1.85857 D72 -2.33036 0.00127 0.01474 0.00000 0.01585 -2.31451 D73 -0.23196 0.00274 0.01570 0.00000 0.01899 -0.21297 D74 -1.87667 0.00594 0.01465 0.00000 0.01210 -1.86457 D75 0.22358 0.00037 -0.00620 0.00000 -0.01039 0.21319 D76 2.32466 0.00181 -0.00034 0.00000 -0.00271 2.32195 D77 0.40666 -0.01173 -0.06906 0.00000 -0.06169 0.34496 D78 2.38154 -0.00382 0.00663 0.00000 -0.02591 2.35563 D79 -1.97020 0.01412 0.03962 0.00000 0.06913 -1.90107 D80 -0.40126 0.01242 0.07529 0.00000 0.06465 -0.33661 D81 -2.16555 -0.01753 -0.13324 0.00000 -0.12707 -2.29262 D82 1.67278 0.00743 0.05480 0.00000 0.05512 1.72790 Item Value Threshold Converged? Maximum Force 0.068738 0.000450 NO RMS Force 0.011532 0.000300 NO Maximum Displacement 0.451453 0.001800 NO RMS Displacement 0.077604 0.001200 NO Predicted change in Energy=-4.272715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.597097 -0.623528 0.638466 2 6 0 -2.095928 -0.688578 0.450871 3 6 0 -3.050461 1.668715 0.241849 4 6 0 -4.097372 0.612427 0.531356 5 1 0 -4.176118 -1.337331 0.052975 6 1 0 -4.973108 0.630783 -0.116499 7 6 0 -1.834226 -0.167943 -0.994112 8 1 0 -0.746682 -0.187246 -1.210387 9 1 0 -2.318819 -0.840412 -1.731184 10 6 0 -2.416392 1.267502 -1.121950 11 1 0 -1.634803 2.001253 -1.405871 12 1 0 -3.186097 1.295787 -1.920094 13 1 0 -3.501568 2.690493 0.202804 14 1 0 -1.710221 -1.728416 0.589383 15 6 0 -1.948997 1.661151 1.344228 16 1 0 -1.169722 2.427065 1.108569 17 6 0 -1.376428 0.238652 1.478255 18 1 0 -0.271336 0.203552 1.316501 19 8 0 -2.475492 1.980033 2.666626 20 8 0 -1.610037 -0.199178 2.862344 21 6 0 -2.517920 0.701378 3.507389 22 1 0 -2.098927 0.999304 4.505731 23 1 0 -3.588065 0.459114 3.601461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514242 0.000000 3 C 2.389664 2.551794 0.000000 4 C 1.337659 2.388486 1.515118 0.000000 5 H 1.089762 2.215037 3.215446 2.009131 0.000000 6 H 2.009148 3.215709 2.214112 1.089481 2.130114 7 C 2.445523 1.558052 2.525894 2.838637 2.819276 8 H 3.425414 2.198085 3.295600 3.860086 3.831424 9 H 2.701161 2.198659 3.274734 3.223830 2.622921 10 C 2.840620 2.530358 1.556587 2.447088 3.355926 11 H 3.862561 3.300806 2.197646 3.427233 4.442145 12 H 3.224735 3.278361 2.198061 2.703148 3.436052 13 H 3.343899 3.668172 1.117610 2.186615 4.086666 14 H 2.187118 1.117685 3.668450 3.343860 2.553689 15 C 2.904150 2.518114 1.558370 2.525093 3.951999 16 H 3.926736 3.316271 2.205328 3.492451 4.931873 17 C 2.525860 1.559792 2.525107 2.905144 3.514742 18 H 3.493490 2.207792 3.320408 3.927108 4.383850 19 O 3.485679 3.489287 2.511384 3.010019 4.552824 20 O 3.012327 2.508148 3.525739 3.504146 3.971488 21 C 3.339269 3.384133 3.447186 3.370364 4.340384 22 H 4.453519 4.392134 4.419752 4.465323 5.440737 23 H 3.154605 3.670134 3.610976 3.115837 4.020544 6 7 8 9 10 6 H 0.000000 7 C 3.355704 0.000000 8 H 4.441671 1.109008 0.000000 9 H 3.437568 1.109198 1.780301 0.000000 10 C 2.820131 1.554272 2.216313 2.196358 0.000000 11 H 3.832094 2.216918 2.369916 2.940879 1.109001 12 H 2.624613 2.197158 2.941737 2.313267 1.109180 13 H 2.551429 3.518991 4.227043 4.196010 2.226541 14 H 4.087850 2.226637 2.557887 2.558120 3.521770 15 C 3.512923 2.970958 3.374639 3.981551 2.540758 16 H 4.381001 3.405422 3.520106 4.478954 2.806063 17 C 3.953873 2.547056 2.794059 3.514680 2.983475 18 H 4.933829 2.814172 2.600738 3.817123 3.417498 19 O 3.975468 4.292555 4.766247 5.226872 3.855451 20 O 4.568653 3.863094 4.163252 4.691914 4.321569 21 C 4.377842 4.635372 5.117065 5.464377 4.664932 22 H 5.455431 5.628571 5.992535 6.506306 5.643005 23 H 3.971277 4.958674 5.625400 5.633548 4.933247 11 12 13 14 15 11 H 0.000000 12 H 1.780062 0.000000 13 H 2.558847 2.559575 0.000000 14 H 4.230504 4.197796 4.783840 0.000000 15 C 2.788804 3.509943 2.184690 3.480800 0.000000 16 H 2.592301 3.810296 2.515414 4.222525 1.117778 17 C 3.389941 3.992645 3.486334 2.184231 1.539254 18 H 3.535828 4.490474 4.226062 2.516265 2.222591 19 O 4.158417 4.691604 2.761884 4.318932 1.458637 20 O 4.802101 5.252676 4.359042 2.741342 2.424953 21 C 5.158459 5.500669 3.980506 3.882143 2.433949 22 H 6.013846 6.523884 4.831428 4.788458 3.233516 23 H 5.591672 5.599033 4.066621 4.169436 3.037522 16 17 18 19 20 16 H 0.000000 17 C 2.229024 0.000000 18 H 2.407145 1.117418 0.000000 19 O 2.081445 2.377515 3.136404 0.000000 20 O 3.188535 1.470365 2.084213 2.352930 0.000000 21 C 3.248072 2.373712 3.177257 1.530896 1.432248 22 H 3.800346 3.204093 3.760918 2.118003 2.091912 23 H 3.991957 3.073752 4.035721 2.103552 2.211840 21 22 23 21 C 0.000000 22 H 1.122943 0.000000 23 H 1.101250 1.824018 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 0.674600 0.681393 1.443537 2 6 0 0.694435 1.278001 0.051921 3 6 0 0.740242 -1.273314 0.070473 4 6 0 0.696144 -0.656055 1.453452 5 1 0 1.400777 1.094441 2.143279 6 1 0 1.434054 -1.035351 2.159562 7 6 0 2.030425 0.795817 -0.588513 8 1 0 2.120908 1.196955 -1.618464 9 1 0 2.890567 1.195085 -0.013132 10 6 0 2.058974 -0.758146 -0.576452 11 1 0 2.165067 -1.172475 -1.599662 12 1 0 2.931838 -1.117736 0.005856 13 1 0 0.713525 -2.389476 0.120696 14 1 0 0.632602 2.393534 0.083280 15 6 0 -0.473364 -0.791893 -0.780355 16 1 0 -0.418313 -1.233782 -1.805602 17 6 0 -0.508399 0.746947 -0.787200 18 1 0 -0.471922 1.172724 -1.819676 19 8 0 -1.754182 -1.194012 -0.209894 20 8 0 -1.797031 1.158528 -0.211002 21 6 0 -2.432298 0.032713 0.405692 22 1 0 -3.499749 -0.025671 0.061976 23 1 0 -2.374212 -0.127161 1.493726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0610006 1.1201379 1.0186752 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 385.3681537652 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.013957 -0.000453 -0.008991 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.498175627699E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9987 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 0.014591417 -0.006738120 -0.038896415 2 6 0.005611276 -0.017549837 0.024857569 3 6 -0.010049194 0.019281715 0.022347389 4 6 0.008476497 0.009273705 -0.041148221 5 1 -0.002534335 -0.024075710 0.025071566 6 1 -0.020214155 0.018935500 0.021328499 7 6 0.001660607 0.006108984 0.002613109 8 1 -0.004029200 0.000727514 0.000358377 9 1 0.002442958 0.001234149 0.002401489 10 6 0.004904867 -0.003416800 0.003238650 11 1 -0.002405994 -0.003255021 0.000757054 12 1 0.002530930 0.001097347 0.002321429 13 1 0.001391231 -0.003067451 -0.001205291 14 1 -0.001246475 0.002824702 -0.001892415 15 6 -0.005031655 0.003239431 0.009731496 16 1 -0.005034971 -0.001472840 0.006779773 17 6 0.000373426 -0.009616256 -0.003253777 18 1 -0.004776480 -0.002534132 0.007835081 19 8 0.005267650 -0.030613105 0.004540810 20 8 -0.008451963 0.010297597 -0.010421583 21 6 0.007644590 0.044212708 -0.013795726 22 1 0.000928402 -0.004648273 -0.012780209 23 1 0.007950570 -0.010245806 -0.010788652 ------------------------------------------------------------------- Cartesian Forces: Max 0.044212708 RMS 0.013465490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038804046 RMS 0.007314892 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00731 0.00811 0.01147 0.01519 Eigenvalues --- 0.02153 0.02245 0.02966 0.03281 0.03786 Eigenvalues --- 0.04377 0.04597 0.04616 0.04981 0.05062 Eigenvalues --- 0.05106 0.05216 0.05603 0.06619 0.06960 Eigenvalues --- 0.07456 0.07590 0.07733 0.07768 0.08386 Eigenvalues --- 0.08405 0.08989 0.09285 0.09498 0.09561 Eigenvalues --- 0.10112 0.11552 0.11743 0.12033 0.13117 Eigenvalues --- 0.17278 0.18763 0.20599 0.24901 0.25922 Eigenvalues --- 0.27426 0.27510 0.27690 0.29421 0.29681 Eigenvalues --- 0.29860 0.31261 0.31432 0.31461 0.31500 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31752 0.35229 0.37225 0.37581 Eigenvalues --- 0.37758 0.39572 0.44964 RFO step: Lambda=-4.97683154D-02 EMin= 4.96387096D-03 Quartic linear search produced a step of -0.02626. Iteration 1 RMS(Cart)= 0.05282732 RMS(Int)= 0.00928016 Iteration 2 RMS(Cart)= 0.00845559 RMS(Int)= 0.00239325 Iteration 3 RMS(Cart)= 0.00016279 RMS(Int)= 0.00238631 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00238631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86150 -0.00072 0.00038 -0.00392 -0.00259 2.85891 R2 2.52781 0.03531 0.00594 0.06320 0.07153 2.59934 R3 2.05935 0.00365 0.00096 0.00545 0.00642 2.06577 R4 2.94429 -0.00122 -0.00102 0.00126 -0.00013 2.94416 R5 2.11212 -0.00329 0.00011 -0.00867 -0.00856 2.10356 R6 2.94758 -0.00868 -0.00108 -0.01971 -0.02114 2.92644 R7 2.86316 -0.00131 0.00035 -0.00505 -0.00370 2.85946 R8 2.94152 0.00029 -0.00097 0.00453 0.00309 2.94462 R9 2.11198 -0.00332 0.00011 -0.00875 -0.00864 2.10333 R10 2.94489 -0.00695 -0.00103 -0.01675 -0.01821 2.92669 R11 2.05882 0.00388 0.00097 0.00604 0.00701 2.06583 R12 2.09572 -0.00403 0.00035 -0.01132 -0.01097 2.08475 R13 2.09608 -0.00341 0.00034 -0.00973 -0.00939 2.08669 R14 2.93715 0.00530 -0.00100 0.01993 0.01767 2.95482 R15 2.09571 -0.00404 0.00035 -0.01134 -0.01099 2.08472 R16 2.09605 -0.00340 0.00034 -0.00970 -0.00936 2.08668 R17 2.11229 -0.00595 0.00007 -0.01519 -0.01513 2.09717 R18 2.90877 0.00233 -0.00050 0.01095 0.00931 2.91808 R19 2.75642 -0.02178 -0.00090 -0.04212 -0.04305 2.71337 R20 2.11161 -0.00578 0.00008 -0.01480 -0.01472 2.09690 R21 2.77859 -0.02507 -0.00131 -0.04368 -0.04496 2.73363 R22 2.89297 -0.03880 -0.00351 -0.07372 -0.07724 2.81574 R23 2.70656 -0.01447 0.00192 -0.04516 -0.04322 2.66333 R24 2.12205 -0.01225 -0.00170 -0.02244 -0.02414 2.09792 R25 2.08106 -0.00639 -0.00100 -0.01153 -0.01253 2.06853 A1 1.98290 -0.00261 -0.00110 0.00902 0.00682 1.98972 A2 2.01755 0.00323 -0.00176 0.07524 0.05895 2.07650 A3 1.94279 0.01269 -0.00023 0.11996 0.10632 2.04911 A4 1.84114 -0.00093 0.00106 -0.02101 -0.01967 1.82146 A5 1.94629 -0.00186 -0.00049 0.00996 0.00885 1.95513 A6 1.92854 0.00501 -0.00043 0.01424 0.01370 1.94224 A7 1.94750 0.00615 -0.00051 0.04041 0.03963 1.98713 A8 1.91213 -0.00907 -0.00015 -0.04210 -0.04195 1.87018 A9 1.88835 0.00057 0.00050 -0.00241 -0.00193 1.88642 A10 1.84334 -0.00184 0.00102 -0.02404 -0.02263 1.82072 A11 1.94460 -0.00156 -0.00046 0.01088 0.00981 1.95441 A12 1.92819 0.00595 -0.00042 0.01638 0.01593 1.94412 A13 1.94922 0.00616 -0.00054 0.03954 0.03876 1.98798 A14 1.90775 -0.00850 -0.00007 -0.03755 -0.03739 1.87036 A15 1.89067 -0.00028 0.00046 -0.00593 -0.00552 1.88514 A16 1.98345 -0.00290 -0.00111 0.00883 0.00655 1.99000 A17 1.94314 0.01224 -0.00024 0.11958 0.10572 2.04886 A18 2.01534 0.00407 -0.00172 0.07740 0.06107 2.07641 A19 1.91746 -0.00001 -0.00012 -0.00171 -0.00176 1.91570 A20 1.91805 -0.00112 -0.00013 -0.00393 -0.00408 1.91397 A21 1.89861 0.00204 0.00033 0.01331 0.01350 1.91211 A22 1.86323 0.00008 0.00021 -0.00341 -0.00322 1.86001 A23 1.94695 -0.00263 -0.00039 -0.00954 -0.01022 1.93673 A24 1.91944 0.00159 0.00008 0.00484 0.00528 1.92472 A25 1.89500 0.00336 0.00039 0.01704 0.01719 1.91220 A26 1.91862 -0.00059 -0.00014 -0.00304 -0.00303 1.91559 A27 1.91900 -0.00128 -0.00014 -0.00404 -0.00424 1.91476 A28 1.94779 -0.00301 -0.00040 -0.01029 -0.01100 1.93680 A29 1.92054 0.00112 0.00006 0.00320 0.00368 1.92422 A30 1.86290 0.00030 0.00022 -0.00338 -0.00322 1.85969 A31 1.91803 0.00107 -0.00012 0.01378 0.01321 1.93124 A32 1.90604 0.00224 0.00019 0.01304 0.01333 1.91937 A33 1.96615 -0.00420 -0.00094 -0.02229 -0.02329 1.94286 A34 1.97389 0.00028 -0.00085 0.00940 0.00837 1.98225 A35 1.86814 -0.00116 0.00012 -0.02087 -0.02068 1.84745 A36 1.83109 0.00156 0.00160 0.00516 0.00671 1.83780 A37 1.89698 0.00593 0.00036 0.02547 0.02564 1.92262 A38 1.92002 0.00010 -0.00015 0.01505 0.01413 1.93415 A39 1.94950 -0.00133 -0.00067 -0.01183 -0.01231 1.93719 A40 1.96525 0.00120 -0.00071 0.01557 0.01418 1.97943 A41 1.87344 -0.00568 0.00087 -0.02367 -0.02280 1.85064 A42 1.85880 -0.00056 0.00029 -0.02277 -0.02228 1.83652 A43 1.90213 -0.00375 -0.00323 -0.00604 -0.00932 1.89281 A44 1.91498 -0.00468 -0.00397 0.00387 -0.00008 1.91490 A45 1.83409 0.01233 0.00414 0.01920 0.02344 1.85752 A46 1.83001 -0.00226 -0.00625 0.02748 0.02102 1.85103 A47 1.83132 0.00305 -0.00437 0.03879 0.03484 1.86617 A48 1.90784 -0.00520 0.00054 -0.02095 -0.02136 1.88648 A49 2.11312 -0.01514 0.00322 -0.09578 -0.09300 2.02012 A50 1.92304 0.00937 0.00012 0.04982 0.04853 1.97157 D1 -1.06585 0.00077 0.00048 0.00953 0.00930 -1.05655 D2 3.10022 -0.00506 0.00071 -0.03190 -0.03139 3.06883 D3 0.99927 -0.00793 0.00068 -0.04510 -0.04444 0.95483 D4 1.21157 0.02013 -0.00231 0.27041 0.26850 1.48007 D5 -0.90555 0.01430 -0.00207 0.22897 0.22782 -0.67773 D6 -3.00650 0.01143 -0.00211 0.21577 0.21477 -2.79173 D7 0.00339 -0.00061 -0.00004 -0.00282 -0.00283 0.00056 D8 2.31510 0.01416 -0.00351 0.23004 0.23199 2.54709 D9 -2.31066 -0.01489 0.00346 -0.23343 -0.23544 -2.54611 D10 0.00105 -0.00013 0.00000 -0.00056 -0.00063 0.00043 D11 -3.13940 0.00046 0.00017 -0.01059 -0.00943 3.13435 D12 -1.09430 -0.00012 0.00028 -0.01807 -0.01677 -1.11107 D13 1.00800 0.00240 0.00051 -0.00628 -0.00435 1.00365 D14 -1.02307 0.00108 -0.00006 0.01105 0.01122 -1.01186 D15 1.02203 0.00050 0.00006 0.00357 0.00388 1.02591 D16 3.12432 0.00303 0.00029 0.01536 0.01630 3.14063 D17 1.06771 -0.00028 0.00015 0.00598 0.00525 1.07296 D18 3.11282 -0.00085 0.00027 -0.00150 -0.00209 3.11073 D19 -1.06807 0.00167 0.00050 0.01029 0.01034 -1.05774 D20 -0.95863 0.00408 -0.00137 0.04077 0.03921 -0.91941 D21 -3.11771 -0.00142 -0.00062 -0.00533 -0.00658 -3.12429 D22 1.10512 0.00005 -0.00047 0.02069 0.01976 1.12489 D23 1.06261 0.00051 -0.00042 -0.00124 -0.00099 1.06162 D24 -1.09647 -0.00498 0.00032 -0.04733 -0.04678 -1.14325 D25 3.12636 -0.00352 0.00047 -0.02131 -0.02044 3.10592 D26 -3.09392 0.00287 -0.00082 0.02110 0.02075 -3.07316 D27 1.03019 -0.00262 -0.00008 -0.02499 -0.02504 1.00515 D28 -1.03017 -0.00116 0.00007 0.00102 0.00130 -1.02886 D29 1.06391 -0.00095 -0.00046 -0.00823 -0.00798 1.05593 D30 -1.21241 -0.02015 0.00231 -0.26988 -0.26810 -1.48050 D31 -3.09963 0.00449 -0.00074 0.03081 0.03031 -3.06932 D32 0.90724 -0.01471 0.00203 -0.23083 -0.22981 0.67743 D33 -0.99710 0.00711 -0.00074 0.04160 0.04097 -0.95613 D34 3.00977 -0.01209 0.00203 -0.22004 -0.21914 2.79063 D35 -1.00873 -0.00281 -0.00052 0.00544 0.00345 -1.00529 D36 3.13921 -0.00088 -0.00018 0.00912 0.00792 -3.13605 D37 1.09325 -0.00014 -0.00028 0.01745 0.01611 1.10936 D38 -3.12539 -0.00324 -0.00029 -0.01501 -0.01597 -3.14135 D39 1.02256 -0.00132 0.00004 -0.01133 -0.01150 1.01106 D40 -1.02340 -0.00057 -0.00005 -0.00300 -0.00331 -1.02670 D41 1.06591 -0.00118 -0.00048 -0.00785 -0.00794 1.05797 D42 -1.06933 0.00075 -0.00014 -0.00417 -0.00347 -1.07280 D43 -3.11529 0.00149 -0.00024 0.00417 0.00472 -3.11057 D44 3.11854 0.00041 0.00060 0.00001 0.00119 3.11974 D45 0.94388 -0.00219 0.00161 -0.02996 -0.02814 0.91574 D46 -1.08331 -0.00305 0.00008 -0.03141 -0.03087 -1.11418 D47 1.09740 0.00420 -0.00035 0.04171 0.04114 1.13854 D48 -1.07727 0.00161 0.00066 0.01174 0.01180 -1.06546 D49 -3.10445 0.00074 -0.00087 0.01029 0.00907 -3.09538 D50 -1.03015 0.00202 0.00006 0.01991 0.01990 -1.01025 D51 3.07837 -0.00057 0.00108 -0.01007 -0.00944 3.06893 D52 1.05119 -0.00144 -0.00046 -0.01152 -0.01217 1.03901 D53 0.00108 0.00018 0.00000 0.00041 0.00037 0.00145 D54 2.11850 -0.00022 -0.00017 0.00146 0.00098 2.11948 D55 -2.09996 -0.00100 -0.00011 -0.00714 -0.00752 -2.10748 D56 -2.11677 0.00051 0.00018 -0.00028 0.00015 -2.11662 D57 0.00065 0.00011 0.00001 0.00078 0.00077 0.00141 D58 2.06538 -0.00068 0.00007 -0.00782 -0.00774 2.05764 D59 2.10251 0.00104 0.00010 0.00681 0.00715 2.10966 D60 -2.06325 0.00063 -0.00007 0.00786 0.00776 -2.05549 D61 0.00148 -0.00015 -0.00001 -0.00074 -0.00074 0.00073 D62 0.00878 -0.00078 -0.00014 -0.00579 -0.00608 0.00269 D63 2.14062 0.00432 -0.00055 0.04154 0.04124 2.18186 D64 -2.10245 0.00076 -0.00006 0.00771 0.00777 -2.09467 D65 -2.13284 -0.00398 0.00044 -0.03952 -0.03934 -2.17218 D66 -0.00100 0.00111 0.00004 0.00782 0.00798 0.00698 D67 2.03912 -0.00245 0.00052 -0.02602 -0.02549 2.01364 D68 2.12040 -0.00368 -0.00021 -0.02238 -0.02283 2.09757 D69 -2.03094 0.00142 -0.00062 0.02495 0.02450 -2.00645 D70 0.00918 -0.00214 -0.00014 -0.00888 -0.00897 0.00020 D71 1.85857 0.00304 0.00021 0.01313 0.01330 1.87187 D72 -2.31451 0.00104 -0.00042 0.00274 0.00264 -2.31188 D73 -0.21297 0.00159 -0.00050 0.00604 0.00556 -0.20741 D74 -1.86457 -0.00279 -0.00032 -0.00187 -0.00245 -1.86702 D75 0.21319 0.00012 0.00027 0.00753 0.00764 0.22083 D76 2.32195 -0.00179 0.00007 0.00094 0.00102 2.32297 D77 0.34496 0.00084 0.00162 0.00182 0.00331 0.34827 D78 2.35563 -0.00075 0.00068 -0.00191 -0.00126 2.35437 D79 -1.90107 0.01006 -0.00182 0.08210 0.08046 -1.82061 D80 -0.33661 -0.00273 -0.00170 -0.01087 -0.01252 -0.34913 D81 -2.29262 -0.00390 0.00334 -0.04261 -0.03844 -2.33106 D82 1.72790 0.00201 -0.00145 -0.00386 -0.00660 1.72131 Item Value Threshold Converged? Maximum Force 0.038804 0.000450 NO RMS Force 0.007315 0.000300 NO Maximum Displacement 0.313032 0.001800 NO RMS Displacement 0.058549 0.001200 NO Predicted change in Energy=-3.981204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.591715 -0.642516 0.600430 2 6 0 -2.087710 -0.714868 0.453745 3 6 0 -3.058940 1.695045 0.242623 4 6 0 -4.104195 0.629126 0.489440 5 1 0 -4.201232 -1.465745 0.218624 6 1 0 -5.088868 0.735928 0.026753 7 6 0 -1.812146 -0.165222 -0.977779 8 1 0 -0.727167 -0.171714 -1.177364 9 1 0 -2.274184 -0.831873 -1.727056 10 6 0 -2.395785 1.279811 -1.104917 11 1 0 -1.605820 2.002754 -1.370104 12 1 0 -3.143984 1.319802 -1.916035 13 1 0 -3.500296 2.716780 0.232081 14 1 0 -1.700957 -1.744922 0.622632 15 6 0 -1.952374 1.662568 1.325693 16 1 0 -1.181131 2.433726 1.120527 17 6 0 -1.379336 0.234187 1.451580 18 1 0 -0.277865 0.188289 1.325349 19 8 0 -2.482666 1.973731 2.623245 20 8 0 -1.622522 -0.174922 2.817619 21 6 0 -2.521994 0.721213 3.429363 22 1 0 -2.118021 0.986498 4.428816 23 1 0 -3.566910 0.396899 3.463444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512872 0.000000 3 C 2.424060 2.606826 0.000000 4 C 1.375511 2.423594 1.513162 0.000000 5 H 1.093157 2.255232 3.360952 2.114531 0.000000 6 H 2.114399 3.360667 2.255464 1.093191 2.381612 7 C 2.425988 1.557982 2.550387 2.834998 2.971611 8 H 3.404092 2.192399 3.307313 3.850182 3.961367 9 H 2.681220 2.191885 3.298605 3.224332 2.810868 10 C 2.834396 2.550115 1.558223 2.425702 3.542524 11 H 3.850225 3.308189 2.192517 3.403914 4.614185 12 H 3.222383 3.297189 2.192680 2.680550 3.665217 13 H 3.380667 3.717626 1.113036 2.188430 4.240873 14 H 2.188780 1.113154 3.717782 3.380740 2.548046 15 C 2.920078 2.535904 1.548736 2.529359 4.008653 16 H 3.942675 3.343670 2.200575 3.492729 5.014011 17 C 2.527387 1.548604 2.533131 2.916599 3.517534 18 H 3.492469 2.202481 3.343200 3.941305 4.399258 19 O 3.488053 3.477253 2.465181 2.998407 4.534938 20 O 3.002047 2.468975 3.491515 3.496514 3.882105 21 C 3.317668 3.332451 3.375199 3.339908 4.232194 22 H 4.413841 4.323974 4.348744 4.426204 5.298959 23 H 3.045956 3.533037 3.509545 3.031057 3.794820 6 7 8 9 10 6 H 0.000000 7 C 3.543736 0.000000 8 H 4.614992 1.103203 0.000000 9 H 3.668282 1.104227 1.769529 0.000000 10 C 2.971395 1.563624 2.212795 2.204779 0.000000 11 H 3.960768 2.212829 2.353188 2.934149 1.103184 12 H 2.810322 2.204408 2.934495 2.328512 1.104225 13 H 2.547449 3.552401 4.245019 4.234916 2.252197 14 H 4.241183 2.251473 2.581325 2.585205 3.551933 15 C 3.519020 2.943886 3.336318 3.955386 2.500197 16 H 4.398781 3.399353 3.503528 4.468516 2.785589 17 C 4.005310 2.499728 2.738874 3.470010 2.943158 18 H 5.013184 2.789872 2.568083 3.787241 3.403410 19 O 3.881523 4.241709 4.704184 5.180734 3.793187 20 O 4.542481 3.800144 4.094089 4.637922 4.254465 21 C 4.262255 4.551104 5.024008 5.390932 4.570301 22 H 5.316661 5.536360 5.891110 6.420718 5.548458 23 H 3.773877 4.808289 5.470335 5.488380 4.798020 11 12 13 14 15 11 H 0.000000 12 H 1.769297 0.000000 13 H 2.581835 2.587066 0.000000 14 H 4.245601 4.233166 4.826691 0.000000 15 C 2.739187 3.470767 2.168735 3.488337 0.000000 16 H 2.563073 3.783428 2.499597 4.240192 1.109772 17 C 3.337817 3.953906 3.485530 2.169671 1.544180 18 H 3.510159 4.472307 4.239406 2.501261 2.231026 19 O 4.088586 4.633576 2.702843 4.294404 1.435853 20 O 4.720125 5.191968 4.309638 2.699818 2.389773 21 C 5.051396 5.414652 3.893837 3.825397 2.374035 22 H 5.909534 6.435901 4.745223 4.703364 3.180233 23 H 5.457823 5.474433 3.978441 4.017386 2.962875 16 17 18 19 20 16 H 0.000000 17 C 2.233126 0.000000 18 H 2.428957 1.109630 0.000000 19 O 2.040527 2.369842 3.119853 0.000000 20 O 3.143246 1.446572 2.041297 2.322572 0.000000 21 C 3.171961 2.335484 3.122018 1.490024 1.409375 22 H 3.730551 3.158411 3.695242 2.089900 2.047039 23 H 3.915338 2.976500 3.928458 2.089957 2.127138 21 22 23 21 C 0.000000 22 H 1.110170 0.000000 23 H 1.094619 1.838165 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 0.700980 0.699001 1.443294 2 6 0 0.685044 1.305444 0.057381 3 6 0 0.712068 -1.301190 0.073922 4 6 0 0.714831 -0.676412 1.452075 5 1 0 1.245434 1.212771 2.239913 6 1 0 1.269166 -1.168671 2.255480 7 6 0 1.999661 0.793444 -0.603636 8 1 0 2.075138 1.181791 -1.633465 9 1 0 2.871070 1.189469 -0.053064 10 6 0 2.016546 -0.770050 -0.592626 11 1 0 2.101996 -1.171185 -1.616738 12 1 0 2.895969 -1.138848 -0.035924 13 1 0 0.648970 -2.411480 0.119999 14 1 0 0.599117 2.414848 0.088211 15 6 0 -0.476835 -0.788856 -0.776140 16 1 0 -0.454290 -1.237274 -1.791033 17 6 0 -0.493300 0.755219 -0.783412 18 1 0 -0.487278 1.191425 -1.803689 19 8 0 -1.734422 -1.178429 -0.203093 20 8 0 -1.763919 1.143940 -0.211575 21 6 0 -2.374055 0.027360 0.394496 22 1 0 -3.437283 0.000524 0.076215 23 1 0 -2.250922 -0.051215 1.479326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0346162 1.1500622 1.0404148 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 386.7633296048 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000202 -0.001445 0.002024 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.852720353985E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9977 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 -0.011904718 0.031779719 -0.032192678 2 6 -0.004034145 -0.006367790 0.012029952 3 6 -0.008386695 0.003346292 0.010571941 4 6 0.015536798 -0.035488894 -0.026610793 5 1 0.004148924 -0.005637093 0.021235180 6 1 -0.002241949 0.010044220 0.019930108 7 6 0.000219487 0.007173346 0.001244845 8 1 -0.000984871 0.000786148 -0.000603466 9 1 0.000580803 0.000777284 0.000486867 10 6 0.004795766 -0.004753313 0.002221214 11 1 -0.000133298 -0.001316273 -0.000364533 12 1 0.000918694 -0.000045010 0.000582305 13 1 0.000358011 -0.002293213 -0.003843508 14 1 -0.001144680 0.001313835 -0.004136365 15 6 -0.001234645 0.002217034 -0.000104134 16 1 -0.000734411 0.000320645 0.002870725 17 6 0.002522718 -0.005234385 -0.004967691 18 1 -0.000472568 -0.000921529 0.003402963 19 8 0.000794148 -0.015718565 0.012169752 20 8 0.005100294 -0.006081026 -0.005219455 21 6 -0.005076237 0.032399639 0.001760672 22 1 0.000080672 -0.000914340 -0.005025817 23 1 0.001291902 -0.005386730 -0.005438083 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488894 RMS 0.010551762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021791017 RMS 0.003736252 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.55D-02 DEPred=-3.98D-02 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 8.4853D-01 2.2432D+00 Trust test= 8.91D-01 RLast= 7.48D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00666 0.00799 0.01148 0.01539 Eigenvalues --- 0.01588 0.02123 0.02856 0.03311 0.03756 Eigenvalues --- 0.04251 0.04524 0.04609 0.04907 0.05076 Eigenvalues --- 0.05084 0.05175 0.05560 0.06839 0.07054 Eigenvalues --- 0.07693 0.07729 0.07883 0.07890 0.08580 Eigenvalues --- 0.08617 0.08741 0.09327 0.09760 0.10320 Eigenvalues --- 0.10929 0.11399 0.11916 0.12459 0.13924 Eigenvalues --- 0.17173 0.18528 0.20846 0.24584 0.25899 Eigenvalues --- 0.27391 0.27429 0.27638 0.28978 0.29591 Eigenvalues --- 0.29847 0.30951 0.31437 0.31461 0.31501 Eigenvalues --- 0.31578 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.32084 0.33930 0.37178 0.37327 Eigenvalues --- 0.38460 0.38724 0.49530 RFO step: Lambda=-2.74544230D-02 EMin= 4.96909248D-03 Quartic linear search produced a step of 0.82894. Iteration 1 RMS(Cart)= 0.04735707 RMS(Int)= 0.03821740 Iteration 2 RMS(Cart)= 0.03119183 RMS(Int)= 0.00762652 Iteration 3 RMS(Cart)= 0.00213117 RMS(Int)= 0.00725969 Iteration 4 RMS(Cart)= 0.00000831 RMS(Int)= 0.00725968 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00725968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85891 -0.00090 -0.00215 -0.01008 -0.00896 2.84995 R2 2.59934 -0.02179 0.05929 -0.16527 -0.09813 2.50121 R3 2.06577 -0.00548 0.00532 -0.02857 -0.02325 2.04252 R4 2.94416 -0.00006 -0.00011 0.00097 -0.00069 2.94347 R5 2.10356 -0.00224 -0.00710 -0.00373 -0.01082 2.09273 R6 2.92644 -0.00174 -0.01753 0.01276 -0.00580 2.92064 R7 2.85946 -0.00129 -0.00306 -0.01047 -0.01013 2.84933 R8 2.94462 0.00024 0.00256 -0.00126 -0.00032 2.94430 R9 2.10333 -0.00221 -0.00717 -0.00353 -0.01069 2.09264 R10 2.92669 -0.00065 -0.01509 0.01488 -0.00134 2.92535 R11 2.06583 -0.00543 0.00581 -0.02879 -0.02298 2.04286 R12 2.08475 -0.00086 -0.00909 0.00450 -0.00460 2.08015 R13 2.08669 -0.00104 -0.00779 0.00252 -0.00527 2.08142 R14 2.95482 -0.00555 0.01465 -0.03646 -0.02649 2.92833 R15 2.08472 -0.00087 -0.00911 0.00448 -0.00463 2.08009 R16 2.08668 -0.00105 -0.00776 0.00245 -0.00531 2.08137 R17 2.09717 -0.00082 -0.01254 0.00760 -0.00494 2.09223 R18 2.91808 -0.00087 0.00772 0.00671 0.01095 2.92903 R19 2.71337 0.00075 -0.03569 0.03271 -0.00320 2.71017 R20 2.09690 -0.00082 -0.01220 0.00730 -0.00490 2.09199 R21 2.73363 -0.00324 -0.03727 0.02486 -0.01235 2.72127 R22 2.81574 -0.02086 -0.06402 -0.01576 -0.07959 2.73615 R23 2.66333 0.00884 -0.03583 0.07300 0.03748 2.70081 R24 2.09792 -0.00471 -0.02001 -0.00041 -0.02041 2.07750 R25 2.06853 0.00019 -0.01039 0.01010 -0.00028 2.06825 A1 1.98972 0.00266 0.00566 0.01733 0.01971 2.00944 A2 2.07650 -0.00137 0.04887 0.01865 0.02304 2.09954 A3 2.04911 0.00430 0.08814 0.05232 0.09954 2.14866 A4 1.82146 -0.00078 -0.01631 0.01949 0.00543 1.82689 A5 1.95513 0.00112 0.00733 0.00342 0.00823 1.96336 A6 1.94224 0.00009 0.01136 -0.01819 -0.00570 1.93654 A7 1.98713 0.00060 0.03285 -0.02211 0.00935 1.99648 A8 1.87018 -0.00008 -0.03477 0.00897 -0.02570 1.84448 A9 1.88642 -0.00096 -0.00160 0.00779 0.00616 1.89257 A10 1.82072 -0.00096 -0.01876 0.02065 0.00434 1.82506 A11 1.95441 0.00130 0.00814 0.00342 0.00902 1.96344 A12 1.94412 0.00025 0.01321 -0.02150 -0.00711 1.93701 A13 1.98798 0.00041 0.03213 -0.02342 0.00732 1.99531 A14 1.87036 0.00017 -0.03099 0.01129 -0.01972 1.85065 A15 1.88514 -0.00116 -0.00458 0.00883 0.00423 1.88937 A16 1.99000 0.00250 0.00543 0.01783 0.01962 2.00962 A17 2.04886 0.00419 0.08763 0.05347 0.09958 2.14845 A18 2.07641 -0.00111 0.05063 0.01818 0.02383 2.10024 A19 1.91570 0.00098 -0.00146 0.01208 0.01076 1.92645 A20 1.91397 0.00037 -0.00338 0.00268 -0.00062 1.91335 A21 1.91211 -0.00092 0.01119 -0.00748 0.00331 1.91542 A22 1.86001 -0.00022 -0.00267 0.00146 -0.00132 1.85869 A23 1.93673 0.00074 -0.00847 0.00358 -0.00530 1.93143 A24 1.92472 -0.00093 0.00438 -0.01191 -0.00695 1.91777 A25 1.91220 -0.00043 0.01425 -0.00883 0.00494 1.91714 A26 1.91559 0.00083 -0.00251 0.01278 0.01050 1.92609 A27 1.91476 0.00018 -0.00351 0.00173 -0.00176 1.91300 A28 1.93680 0.00054 -0.00911 0.00433 -0.00525 1.93154 A29 1.92422 -0.00098 0.00305 -0.01105 -0.00734 1.91688 A30 1.85969 -0.00013 -0.00267 0.00149 -0.00131 1.85838 A31 1.93124 0.00167 0.01095 0.00843 0.01895 1.95018 A32 1.91937 -0.00201 0.01105 -0.01721 -0.00646 1.91290 A33 1.94286 -0.00098 -0.01931 0.00419 -0.01480 1.92807 A34 1.98225 0.00117 0.00694 0.00046 0.00676 1.98902 A35 1.84745 -0.00128 -0.01715 -0.00551 -0.02249 1.82496 A36 1.83780 0.00139 0.00556 0.01046 0.01643 1.85423 A37 1.92262 -0.00073 0.02125 -0.01844 0.00192 1.92453 A38 1.93415 0.00124 0.01171 0.01141 0.02224 1.95640 A39 1.93719 0.00130 -0.01021 0.00794 -0.00177 1.93542 A40 1.97943 0.00203 0.01176 0.00684 0.01718 1.99661 A41 1.85064 -0.00278 -0.01890 -0.00373 -0.02207 1.82857 A42 1.83652 -0.00122 -0.01847 -0.00353 -0.02167 1.81484 A43 1.89281 0.00113 -0.00773 0.00097 -0.00758 1.88523 A44 1.91490 -0.00233 -0.00006 -0.00966 -0.01001 1.90490 A45 1.85752 0.00291 0.01943 -0.00301 0.01632 1.87385 A46 1.85103 -0.00046 0.01742 -0.02252 -0.00559 1.84545 A47 1.86617 0.00175 0.02888 -0.01481 0.01411 1.88028 A48 1.88648 -0.00032 -0.01771 0.01983 0.00140 1.88788 A49 2.02012 -0.00742 -0.07710 0.00392 -0.07352 1.94660 A50 1.97157 0.00409 0.04023 0.01204 0.05032 2.02188 D1 -1.05655 -0.00001 0.00771 0.01382 0.02107 -1.03549 D2 3.06883 -0.00087 -0.02602 0.02611 0.00105 3.06988 D3 0.95483 -0.00049 -0.03684 0.02658 -0.00859 0.94624 D4 1.48007 0.01050 0.22257 0.17359 0.39251 1.87258 D5 -0.67773 0.00964 0.18885 0.18588 0.37249 -0.30524 D6 -2.79173 0.01002 0.17803 0.18635 0.36286 -2.42888 D7 0.00056 -0.00018 -0.00234 -0.00074 -0.00304 -0.00249 D8 2.54709 0.00819 0.19230 0.14590 0.35437 2.90146 D9 -2.54611 -0.00844 -0.19517 -0.14573 -0.35711 -2.90322 D10 0.00043 -0.00008 -0.00052 0.00090 0.00030 0.00073 D11 3.13435 -0.00131 -0.00782 -0.02009 -0.02573 3.10862 D12 -1.11107 -0.00079 -0.01390 -0.00974 -0.02140 -1.13247 D13 1.00365 -0.00228 -0.00360 -0.02749 -0.02828 0.97537 D14 -1.01186 -0.00011 0.00930 -0.01539 -0.00604 -1.01789 D15 1.02591 0.00041 0.00322 -0.00504 -0.00171 1.02420 D16 3.14063 -0.00108 0.01352 -0.02279 -0.00859 3.13204 D17 1.07296 -0.00100 0.00435 -0.01290 -0.01032 1.06264 D18 3.11073 -0.00048 -0.00173 -0.00255 -0.00599 3.10474 D19 -1.05774 -0.00197 0.00857 -0.02030 -0.01288 -1.07062 D20 -0.91941 0.00305 0.03251 -0.00154 0.02807 -0.89134 D21 -3.12429 0.00003 -0.00546 -0.00513 -0.01313 -3.13742 D22 1.12489 -0.00004 0.01638 -0.01272 0.00108 1.12597 D23 1.06162 0.00212 -0.00082 0.01740 0.01764 1.07927 D24 -1.14325 -0.00089 -0.03878 0.01382 -0.02356 -1.16681 D25 3.10592 -0.00096 -0.01694 0.00622 -0.00934 3.09658 D26 -3.07316 0.00223 0.01720 0.00065 0.01726 -3.05591 D27 1.00515 -0.00078 -0.02076 -0.00293 -0.02395 0.98120 D28 -1.02886 -0.00085 0.00108 -0.01053 -0.00973 -1.03860 D29 1.05593 -0.00004 -0.00661 -0.01175 -0.01788 1.03805 D30 -1.48050 -0.01051 -0.22224 -0.17380 -0.39250 -1.87300 D31 -3.06932 0.00058 0.02513 -0.02489 -0.00065 -3.06997 D32 0.67743 -0.00989 -0.19050 -0.18694 -0.37527 0.30216 D33 -0.95613 0.00018 0.03397 -0.02635 0.00605 -0.95008 D34 2.79063 -0.01030 -0.18166 -0.18841 -0.36857 2.42206 D35 -1.00529 0.00211 0.00286 0.02899 0.02896 -0.97633 D36 -3.13605 0.00117 0.00657 0.02108 0.02542 -3.11064 D37 1.10936 0.00074 0.01335 0.01084 0.02190 1.13126 D38 -3.14135 0.00091 -0.01324 0.02423 0.01029 -3.13106 D39 1.01106 -0.00002 -0.00953 0.01633 0.00675 1.01781 D40 -1.02670 -0.00045 -0.00274 0.00608 0.00323 -1.02347 D41 1.05797 0.00200 -0.00658 0.01965 0.01410 1.07207 D42 -1.07280 0.00107 -0.00288 0.01175 0.01056 -1.06224 D43 -3.11057 0.00064 0.00391 0.00150 0.00704 -3.10353 D44 3.11974 -0.00062 0.00099 0.00395 0.00747 3.12721 D45 0.91574 -0.00188 -0.02333 0.00986 -0.01048 0.90526 D46 -1.11418 -0.00176 -0.02559 0.00508 -0.01789 -1.13207 D47 1.13854 0.00030 0.03410 -0.01601 0.01668 1.15521 D48 -1.06546 -0.00096 0.00978 -0.01010 -0.00127 -1.06673 D49 -3.09538 -0.00084 0.00752 -0.01488 -0.00869 -3.10407 D50 -1.01025 0.00038 0.01649 0.00035 0.01705 -0.99320 D51 3.06893 -0.00088 -0.00782 0.00626 -0.00090 3.06803 D52 1.03901 -0.00076 -0.01009 0.00148 -0.00832 1.03070 D53 0.00145 0.00000 0.00031 -0.00134 -0.00109 0.00036 D54 2.11948 0.00111 0.00082 0.01160 0.01195 2.13143 D55 -2.10748 0.00067 -0.00623 0.00918 0.00259 -2.10489 D56 -2.11662 -0.00110 0.00013 -0.01383 -0.01332 -2.12994 D57 0.00141 0.00001 0.00063 -0.00089 -0.00028 0.00113 D58 2.05764 -0.00043 -0.00642 -0.00330 -0.00964 2.04800 D59 2.10966 -0.00071 0.00593 -0.01036 -0.00414 2.10552 D60 -2.05549 0.00040 0.00643 0.00257 0.00890 -2.04660 D61 0.00073 -0.00004 -0.00062 0.00016 -0.00046 0.00027 D62 0.00269 -0.00060 -0.00504 -0.00603 -0.01121 -0.00852 D63 2.18186 0.00200 0.03419 -0.00027 0.03364 2.21549 D64 -2.09467 -0.00011 0.00644 -0.00326 0.00272 -2.09195 D65 -2.17218 -0.00211 -0.03261 -0.00405 -0.03631 -2.20849 D66 0.00698 0.00048 0.00662 0.00171 0.00854 0.01552 D67 2.01364 -0.00163 -0.02113 -0.00128 -0.02238 1.99126 D68 2.09757 -0.00202 -0.01892 -0.00407 -0.02276 2.07481 D69 -2.00645 0.00058 0.02031 0.00169 0.02208 -1.98437 D70 0.00020 -0.00153 -0.00744 -0.00130 -0.00883 -0.00863 D71 1.87187 -0.00142 0.01103 -0.02228 -0.01142 1.86045 D72 -2.31188 -0.00073 0.00219 -0.01316 -0.01021 -2.32209 D73 -0.20741 0.00068 0.00461 -0.01016 -0.00553 -0.21294 D74 -1.86702 0.00105 -0.00203 0.02489 0.02243 -1.84459 D75 0.22083 -0.00080 0.00633 0.00480 0.01069 0.23152 D76 2.32297 -0.00041 0.00084 0.00910 0.00974 2.33270 D77 0.34827 -0.00101 0.00274 0.01098 0.01367 0.36194 D78 2.35437 -0.00026 -0.00104 0.02182 0.02011 2.37448 D79 -1.82061 0.00517 0.06670 0.01638 0.08387 -1.73674 D80 -0.34913 -0.00005 -0.01038 -0.01183 -0.02253 -0.37166 D81 -2.33106 -0.00079 -0.03187 0.00632 -0.02475 -2.35581 D82 1.72131 -0.00023 -0.00547 -0.03029 -0.03693 1.68437 Item Value Threshold Converged? Maximum Force 0.021791 0.000450 NO RMS Force 0.003736 0.000300 NO Maximum Displacement 0.555481 0.001800 NO RMS Displacement 0.075795 0.001200 NO Predicted change in Energy=-2.598658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.586983 -0.620979 0.559832 2 6 0 -2.088584 -0.722467 0.422167 3 6 0 -3.057328 1.687329 0.224631 4 6 0 -4.079223 0.603416 0.457724 5 1 0 -4.200299 -1.509717 0.512573 6 1 0 -5.131977 0.806819 0.320003 7 6 0 -1.782380 -0.146214 -0.992170 8 1 0 -0.697570 -0.144969 -1.178928 9 1 0 -2.231337 -0.794655 -1.761018 10 6 0 -2.359077 1.287288 -1.109518 11 1 0 -1.563682 2.007076 -1.356234 12 1 0 -3.086853 1.330798 -1.935086 13 1 0 -3.506929 2.699311 0.218531 14 1 0 -1.716844 -1.752602 0.586561 15 6 0 -1.955160 1.652981 1.311113 16 1 0 -1.189644 2.435085 1.143493 17 6 0 -1.376797 0.219076 1.419933 18 1 0 -0.274708 0.162635 1.331947 19 8 0 -2.509317 1.960631 2.597611 20 8 0 -1.638288 -0.180110 2.778601 21 6 0 -2.566845 0.734336 3.365291 22 1 0 -2.203798 0.994179 4.369923 23 1 0 -3.592197 0.355330 3.311734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508129 0.000000 3 C 2.391899 2.604727 0.000000 4 C 1.323582 2.392043 1.507803 0.000000 5 H 1.080853 2.255500 3.407403 2.117308 0.000000 6 H 2.117341 3.407549 2.255784 1.081032 2.504285 7 C 2.427077 1.557619 2.543221 2.817733 3.157486 8 H 3.405669 2.198164 3.300871 3.830703 4.122235 9 H 2.693378 2.189038 3.284099 3.208130 3.091495 10 C 2.817085 2.541326 1.558057 2.425455 3.720822 11 H 3.830370 3.299793 2.198261 3.404211 4.776193 12 H 3.206897 3.281628 2.189147 2.690618 3.911435 13 H 3.338745 3.709681 1.107378 2.185752 4.275878 14 H 2.186024 1.107427 3.709584 3.338899 2.496401 15 C 2.897959 2.539838 1.548029 2.518234 3.959921 16 H 3.927776 3.361330 2.211716 3.489263 5.002356 17 C 2.516027 1.545536 2.531540 2.894248 3.432811 18 H 3.490184 2.213877 3.360627 3.928471 4.344929 19 O 3.461014 3.479740 2.450723 2.980898 4.387495 20 O 2.985752 2.459613 3.467530 3.458113 3.669692 21 C 3.278439 3.318582 3.318511 3.279996 3.980194 22 H 4.363340 4.306382 4.288638 4.356055 5.013449 23 H 2.919961 3.431049 3.404484 2.905876 3.418112 6 7 8 9 10 6 H 0.000000 7 C 3.721541 0.000000 8 H 4.776679 1.100770 0.000000 9 H 3.912681 1.101438 1.764473 0.000000 10 C 3.156478 1.549606 2.194717 2.185236 0.000000 11 H 4.121057 2.194773 2.326561 2.908489 1.100734 12 H 3.089096 2.184561 2.908323 2.297773 1.101415 13 H 2.496518 3.540745 4.235011 4.213496 2.252795 14 H 4.276075 2.253258 2.596220 2.587179 3.539786 15 C 3.433723 2.927809 3.318804 3.937662 2.481196 16 H 4.344119 3.402278 3.506060 4.466826 2.785869 17 C 3.956850 2.473090 2.710711 3.446207 2.916175 18 H 5.003205 2.787469 2.564746 3.783019 3.401498 19 O 3.660208 4.225371 4.688094 5.163963 3.770778 20 O 4.384586 3.773675 4.067950 4.619254 4.217850 21 C 3.982328 4.514224 4.991722 5.359983 4.513628 22 H 5.001119 5.498193 5.861410 6.386637 5.489472 23 H 3.394881 4.695804 5.366117 5.376543 4.683653 11 12 13 14 15 11 H 0.000000 12 H 1.764220 0.000000 13 H 2.595242 2.585993 0.000000 14 H 4.234749 4.212243 4.812419 0.000000 15 C 2.719077 3.452874 2.167147 3.489952 0.000000 16 H 2.563539 3.781072 2.509020 4.257328 1.107158 17 C 3.307412 3.926369 3.483159 2.167408 1.549977 18 H 3.505671 4.466125 4.256955 2.510676 2.246215 19 O 4.065621 4.612546 2.683449 4.296561 1.434160 20 O 4.678270 5.157522 4.282154 2.698877 2.369420 21 C 4.991894 5.359121 3.827137 3.824749 2.331891 22 H 5.850178 6.375441 4.673294 4.700613 3.138815 23 H 5.350988 5.360601 3.881935 3.922613 2.892452 16 17 18 19 20 16 H 0.000000 17 C 2.241014 0.000000 18 H 2.456960 1.107035 0.000000 19 O 2.020174 2.387999 3.134992 0.000000 20 O 3.116746 1.440036 2.017333 2.318237 0.000000 21 C 3.118592 2.337975 3.116926 1.447909 1.429208 22 H 3.676217 3.160246 3.693529 2.041681 2.056955 23 H 3.846936 2.916415 3.868130 2.063878 2.094920 21 22 23 21 C 0.000000 22 H 1.099367 0.000000 23 H 1.094469 1.858910 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 0.687468 0.655934 1.451883 2 6 0 0.707931 1.301903 0.089254 3 6 0 0.694452 -1.302769 0.079070 4 6 0 0.682345 -0.667627 1.446520 5 1 0 0.894115 1.241958 2.336257 6 1 0 0.883843 -1.262287 2.326525 7 6 0 2.010799 0.771259 -0.579421 8 1 0 2.102703 1.162943 -1.604034 9 1 0 2.887967 1.139187 -0.024110 10 6 0 2.002660 -0.778315 -0.585068 11 1 0 2.091639 -1.163577 -1.612332 12 1 0 2.876013 -1.158540 -0.032078 13 1 0 0.616438 -2.406488 0.123823 14 1 0 0.638241 2.405844 0.142650 15 6 0 -0.470019 -0.769244 -0.790271 16 1 0 -0.464252 -1.216900 -1.802876 17 6 0 -0.453540 0.780643 -0.787076 18 1 0 -0.453814 1.240022 -1.794299 19 8 0 -1.732229 -1.158068 -0.231292 20 8 0 -1.726595 1.160162 -0.231198 21 6 0 -2.338158 0.014107 0.364776 22 1 0 -3.394156 -0.008421 0.059867 23 1 0 -2.151769 -0.025838 1.442517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0380032 1.1690406 1.0597411 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 388.3250274890 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.004831 0.008727 0.004859 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.108049125682 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9971 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 0.003526664 -0.024027014 -0.006338261 2 6 0.002234642 -0.002005047 0.001010227 3 6 0.000054543 0.003512950 -0.000035598 4 6 -0.013653823 0.018529618 -0.009460096 5 1 0.003126543 -0.003690434 0.008118590 6 1 -0.000674912 0.005923650 0.007321774 7 6 0.002295232 0.000014218 0.000405758 8 1 0.000832316 -0.000311641 -0.000289451 9 1 0.000002188 -0.001393456 -0.000659184 10 6 0.001715793 0.001851191 0.000444640 11 1 0.000431273 0.000736567 -0.000318849 12 1 -0.000960590 0.000952330 -0.000853956 13 1 -0.000644627 -0.000236366 -0.004204086 14 1 -0.000361706 -0.000798797 -0.004097903 15 6 0.001035452 0.003820090 -0.005747244 16 1 0.000294305 0.000400409 0.000249999 17 6 0.001498025 -0.000217399 0.001877102 18 1 0.000213186 0.000075386 -0.000180479 19 8 0.002401648 -0.003526788 0.004039611 20 8 0.001462376 -0.002458842 0.003702791 21 6 -0.004261066 0.009167039 0.004662391 22 1 0.000510390 -0.002389312 0.000805762 23 1 -0.001077852 -0.003928353 -0.000453537 ------------------------------------------------------------------- Cartesian Forces: Max 0.024027014 RMS 0.005054820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026337394 RMS 0.002877169 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.28D-02 DEPred=-2.60D-02 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2724D+00 Trust test= 8.76D-01 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00519 0.00800 0.01103 0.01154 Eigenvalues --- 0.01389 0.02103 0.02795 0.03346 0.03709 Eigenvalues --- 0.04170 0.04485 0.04631 0.04941 0.04999 Eigenvalues --- 0.05069 0.05133 0.05549 0.06957 0.07148 Eigenvalues --- 0.07733 0.07853 0.07932 0.07943 0.08573 Eigenvalues --- 0.08705 0.08818 0.09145 0.09773 0.10398 Eigenvalues --- 0.10629 0.11934 0.12475 0.14834 0.15274 Eigenvalues --- 0.17082 0.18391 0.21230 0.24872 0.25768 Eigenvalues --- 0.27238 0.27345 0.27555 0.29083 0.29818 Eigenvalues --- 0.30053 0.30884 0.31461 0.31465 0.31554 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31606 0.32045 0.33615 0.37231 0.37359 Eigenvalues --- 0.38485 0.40318 0.55506 RFO step: Lambda=-9.22598058D-03 EMin= 4.77204481D-03 Quartic linear search produced a step of 0.29612. Iteration 1 RMS(Cart)= 0.04803104 RMS(Int)= 0.00651760 Iteration 2 RMS(Cart)= 0.00542418 RMS(Int)= 0.00313306 Iteration 3 RMS(Cart)= 0.00006945 RMS(Int)= 0.00313201 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00313201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84995 0.00282 -0.00265 0.01464 0.01340 2.86335 R2 2.50121 0.02634 -0.02906 0.08087 0.05520 2.55640 R3 2.04252 0.00091 -0.00688 -0.00049 -0.00738 2.03514 R4 2.94347 0.00281 -0.00020 0.00811 0.00700 2.95048 R5 2.09273 0.00001 -0.00320 0.00127 -0.00193 2.09080 R6 2.92064 0.00460 -0.00172 0.02362 0.02169 2.94233 R7 2.84933 0.00304 -0.00300 0.01571 0.01412 2.86345 R8 2.94430 0.00211 -0.00009 0.00504 0.00401 2.94831 R9 2.09264 0.00007 -0.00317 0.00150 -0.00167 2.09097 R10 2.92535 0.00413 -0.00040 0.02273 0.02207 2.94742 R11 2.04286 0.00084 -0.00680 -0.00086 -0.00766 2.03519 R12 2.08015 0.00087 -0.00136 0.00491 0.00355 2.08371 R13 2.08142 0.00128 -0.00156 0.00607 0.00451 2.08592 R14 2.92833 0.00619 -0.00784 0.00865 -0.00188 2.92645 R15 2.08009 0.00086 -0.00137 0.00490 0.00353 2.08362 R16 2.08137 0.00131 -0.00157 0.00618 0.00461 2.08598 R17 2.09223 0.00045 -0.00146 0.00461 0.00314 2.09537 R18 2.92903 0.00260 0.00324 0.01411 0.01638 2.94541 R19 2.71017 0.00568 -0.00095 0.02743 0.02645 2.73662 R20 2.09199 0.00022 -0.00145 0.00367 0.00222 2.09422 R21 2.72127 0.00562 -0.00366 0.02611 0.02234 2.74361 R22 2.73615 0.00121 -0.02357 0.01749 -0.00582 2.73033 R23 2.70081 0.00384 0.01110 0.01902 0.03031 2.73112 R24 2.07750 0.00034 -0.00605 0.00698 0.00094 2.07844 R25 2.06825 0.00239 -0.00008 0.01115 0.01107 2.07932 A1 2.00944 -0.00294 0.00584 -0.01354 -0.00931 2.00012 A2 2.09954 -0.00222 0.00682 -0.00980 -0.02050 2.07904 A3 2.14866 0.00568 0.02948 0.04221 0.05468 2.20333 A4 1.82689 0.00248 0.00161 0.02467 0.02805 1.85494 A5 1.96336 -0.00186 0.00244 -0.00597 -0.00430 1.95906 A6 1.93654 0.00025 -0.00169 -0.01792 -0.01978 1.91677 A7 1.99648 -0.00015 0.00277 -0.02938 -0.02769 1.96879 A8 1.84448 -0.00221 -0.00761 0.01133 0.00388 1.84836 A9 1.89257 0.00146 0.00182 0.01714 0.01935 1.91193 A10 1.82506 0.00287 0.00129 0.02776 0.03085 1.85591 A11 1.96344 -0.00196 0.00267 -0.00590 -0.00397 1.95947 A12 1.93701 -0.00021 -0.00211 -0.02031 -0.02255 1.91447 A13 1.99531 -0.00015 0.00217 -0.02810 -0.02699 1.96832 A14 1.85065 -0.00252 -0.00584 0.00558 -0.00011 1.85054 A15 1.88937 0.00189 0.00125 0.02020 0.02184 1.91121 A16 2.00962 -0.00284 0.00581 -0.01315 -0.00885 2.00077 A17 2.14845 0.00576 0.02949 0.04219 0.05477 2.20322 A18 2.10024 -0.00243 0.00706 -0.01137 -0.02174 2.07850 A19 1.92645 -0.00044 0.00318 -0.00164 0.00156 1.92802 A20 1.91335 -0.00075 -0.00018 -0.00449 -0.00465 1.90871 A21 1.91542 0.00133 0.00098 0.00362 0.00449 1.91990 A22 1.85869 -0.00001 -0.00039 -0.00419 -0.00461 1.85408 A23 1.93143 -0.00088 -0.00157 0.00246 0.00101 1.93244 A24 1.91777 0.00069 -0.00206 0.00398 0.00184 1.91961 A25 1.91714 0.00086 0.00146 0.00063 0.00195 1.91909 A26 1.92609 -0.00022 0.00311 -0.00152 0.00162 1.92771 A27 1.91300 -0.00072 -0.00052 -0.00395 -0.00442 1.90858 A28 1.93154 -0.00077 -0.00156 0.00237 0.00096 1.93250 A29 1.91688 0.00089 -0.00217 0.00590 0.00365 1.92053 A30 1.85838 -0.00007 -0.00039 -0.00356 -0.00398 1.85440 A31 1.95018 -0.00104 0.00561 -0.00201 0.00368 1.95386 A32 1.91290 0.00226 -0.00191 0.00466 0.00232 1.91522 A33 1.92807 0.00134 -0.00438 0.01740 0.01331 1.94138 A34 1.98902 -0.00106 0.00200 -0.00380 -0.00212 1.98690 A35 1.82496 0.00095 -0.00666 0.00768 0.00095 1.82591 A36 1.85423 -0.00254 0.00487 -0.02401 -0.01878 1.83545 A37 1.92453 0.00078 0.00057 -0.00647 -0.00650 1.91804 A38 1.95640 -0.00068 0.00659 -0.00756 -0.00100 1.95540 A39 1.93542 0.00087 -0.00052 0.01189 0.01185 1.94728 A40 1.99661 -0.00119 0.00509 -0.01072 -0.00602 1.99059 A41 1.82857 0.00023 -0.00653 0.00864 0.00239 1.83096 A42 1.81484 0.00010 -0.00642 0.00733 0.00086 1.81570 A43 1.88523 0.00358 -0.00225 0.02828 0.02557 1.91080 A44 1.90490 0.00118 -0.00296 0.00774 0.00435 1.90924 A45 1.87385 -0.00277 0.00483 -0.02542 -0.02053 1.85332 A46 1.84545 0.00292 -0.00165 0.03119 0.02928 1.87473 A47 1.88028 0.00340 0.00418 0.02593 0.02944 1.90972 A48 1.88788 -0.00157 0.00041 -0.01012 -0.00977 1.87812 A49 1.94660 -0.00201 -0.02177 -0.01159 -0.03340 1.91319 A50 2.02188 0.00010 0.01490 -0.00907 0.00485 2.02674 D1 -1.03549 0.00157 0.00624 0.01082 0.01748 -1.01801 D2 3.06988 0.00118 0.00031 0.03398 0.03531 3.10520 D3 0.94624 0.00043 -0.00254 0.02900 0.02760 0.97383 D4 1.87258 0.00470 0.11623 0.10144 0.21374 2.08632 D5 -0.30524 0.00432 0.11030 0.12459 0.23158 -0.07366 D6 -2.42888 0.00356 0.10745 0.11962 0.22386 -2.20502 D7 -0.00249 0.00028 -0.00090 0.00519 0.00430 0.00181 D8 2.90146 0.00218 0.10494 0.08601 0.20118 3.10264 D9 -2.90322 -0.00173 -0.10575 -0.08021 -0.19620 -3.09941 D10 0.00073 0.00017 0.00009 0.00061 0.00069 0.00142 D11 3.10862 0.00082 -0.00762 0.00333 -0.00380 3.10482 D12 -1.13247 0.00010 -0.00634 -0.00543 -0.01127 -1.14374 D13 0.97537 0.00132 -0.00838 -0.00107 -0.00912 0.96625 D14 -1.01789 0.00016 -0.00179 -0.00455 -0.00656 -1.02446 D15 1.02420 -0.00055 -0.00051 -0.01331 -0.01403 1.01017 D16 3.13204 0.00067 -0.00254 -0.00895 -0.01188 3.12016 D17 1.06264 0.00039 -0.00306 0.00746 0.00401 1.06665 D18 3.10474 -0.00033 -0.00177 -0.00131 -0.00346 3.10128 D19 -1.07062 0.00089 -0.00381 0.00305 -0.00131 -1.07192 D20 -0.89134 -0.00303 0.00831 -0.04054 -0.03398 -0.92532 D21 -3.13742 -0.00151 -0.00389 -0.01484 -0.01993 3.12583 D22 1.12597 -0.00176 0.00032 -0.02682 -0.02796 1.09801 D23 1.07927 -0.00119 0.00522 -0.01403 -0.00853 1.07073 D24 -1.16681 0.00032 -0.00698 0.01167 0.00552 -1.16129 D25 3.09658 0.00007 -0.00277 -0.00031 -0.00251 3.09406 D26 -3.05591 -0.00186 0.00511 -0.03296 -0.02858 -3.08449 D27 0.98120 -0.00034 -0.00709 -0.00726 -0.01453 0.96667 D28 -1.03860 -0.00059 -0.00288 -0.01924 -0.02256 -1.06116 D29 1.03805 -0.00155 -0.00529 -0.01566 -0.02142 1.01664 D30 -1.87300 -0.00461 -0.11623 -0.10198 -0.21434 -2.08733 D31 -3.06997 -0.00097 -0.00019 -0.03506 -0.03626 -3.10624 D32 0.30216 -0.00403 -0.11113 -0.12139 -0.22918 0.07298 D33 -0.95008 -0.00006 0.00179 -0.02776 -0.02706 -0.97714 D34 2.42206 -0.00312 -0.10914 -0.11409 -0.21998 2.20207 D35 -0.97633 -0.00112 0.00858 0.00129 0.00955 -0.96677 D36 -3.11064 -0.00059 0.00753 -0.00111 0.00597 -3.10467 D37 1.13126 0.00006 0.00648 0.00648 0.01249 1.14375 D38 -3.13106 -0.00061 0.00305 0.00604 0.00949 -3.12157 D39 1.01781 -0.00007 0.00200 0.00365 0.00590 1.02372 D40 -1.02347 0.00057 0.00096 0.01124 0.01243 -1.01104 D41 1.07207 -0.00116 0.00418 -0.00649 -0.00182 1.07025 D42 -1.06224 -0.00062 0.00313 -0.00888 -0.00540 -1.06765 D43 -3.10353 0.00003 0.00208 -0.00130 0.00112 -3.10241 D44 3.12721 0.00178 0.00221 0.02269 0.02610 -3.12987 D45 0.90526 0.00221 -0.00310 0.02560 0.02431 0.92958 D46 -1.13207 0.00317 -0.00530 0.04184 0.03803 -1.09405 D47 1.15521 -0.00012 0.00494 -0.00319 0.00087 1.15609 D48 -1.06673 0.00030 -0.00038 -0.00029 -0.00092 -1.06765 D49 -3.10407 0.00126 -0.00257 0.01596 0.01279 -3.09127 D50 -0.99320 0.00047 0.00505 0.01579 0.02100 -0.97221 D51 3.06803 0.00090 -0.00027 0.01869 0.01921 3.08724 D52 1.03070 0.00186 -0.00246 0.03494 0.03292 1.06362 D53 0.00036 -0.00009 -0.00032 0.00063 0.00032 0.00067 D54 2.13143 -0.00030 0.00354 0.00071 0.00431 2.13574 D55 -2.10489 -0.00030 0.00077 0.00138 0.00224 -2.10265 D56 -2.12994 0.00014 -0.00394 -0.00136 -0.00535 -2.13529 D57 0.00113 -0.00006 -0.00008 -0.00127 -0.00135 -0.00022 D58 2.04800 -0.00007 -0.00285 -0.00060 -0.00343 2.04457 D59 2.10552 0.00026 -0.00123 -0.00013 -0.00142 2.10409 D60 -2.04660 0.00005 0.00263 -0.00004 0.00257 -2.04403 D61 0.00027 0.00005 -0.00014 0.00063 0.00050 0.00077 D62 -0.00852 0.00037 -0.00332 0.00913 0.00578 -0.00274 D63 2.21549 -0.00087 0.00996 -0.01543 -0.00584 2.20965 D64 -2.09195 -0.00119 0.00081 -0.00657 -0.00626 -2.09821 D65 -2.20849 0.00073 -0.01075 0.01095 0.00062 -2.20787 D66 0.01552 -0.00051 0.00253 -0.01360 -0.01100 0.00452 D67 1.99126 -0.00082 -0.00663 -0.00474 -0.01143 1.97983 D68 2.07481 0.00171 -0.00674 0.01856 0.01206 2.08687 D69 -1.98437 0.00047 0.00654 -0.00599 0.00044 -1.98392 D70 -0.00863 0.00016 -0.00261 0.00286 0.00002 -0.00861 D71 1.86045 0.00091 -0.00338 -0.01126 -0.01503 1.84542 D72 -2.32209 0.00093 -0.00302 -0.00011 -0.00304 -2.32512 D73 -0.21294 -0.00102 -0.00164 -0.01212 -0.01379 -0.22672 D74 -1.84459 -0.00108 0.00664 0.00278 0.00954 -1.83506 D75 0.23152 0.00042 0.00316 0.00623 0.00935 0.24086 D76 2.33270 -0.00077 0.00288 0.00130 0.00402 2.33673 D77 0.36194 0.00091 0.00405 0.01296 0.01700 0.37894 D78 2.37448 -0.00076 0.00595 0.00464 0.01000 2.38447 D79 -1.73674 0.00296 0.02483 0.02651 0.05215 -1.68458 D80 -0.37166 -0.00033 -0.00667 -0.00643 -0.01301 -0.38468 D81 -2.35581 -0.00158 -0.00733 -0.02507 -0.03209 -2.38790 D82 1.68437 0.00097 -0.01094 0.00298 -0.00782 1.67655 Item Value Threshold Converged? Maximum Force 0.026337 0.000450 NO RMS Force 0.002877 0.000300 NO Maximum Displacement 0.372826 0.001800 NO RMS Displacement 0.051522 0.001200 NO Predicted change in Energy=-6.461052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.588037 -0.633845 0.559159 2 6 0 -2.084723 -0.725965 0.393449 3 6 0 -3.056831 1.692969 0.186618 4 6 0 -4.090576 0.617679 0.453410 5 1 0 -4.155010 -1.536978 0.709864 6 1 0 -5.130546 0.892625 0.505810 7 6 0 -1.763142 -0.139589 -1.017396 8 1 0 -0.675011 -0.138820 -1.195744 9 1 0 -2.202463 -0.790564 -1.793059 10 6 0 -2.339430 1.292583 -1.139726 11 1 0 -1.541702 2.014999 -1.379476 12 1 0 -3.060311 1.340203 -1.974324 13 1 0 -3.504854 2.703765 0.143040 14 1 0 -1.711521 -1.759368 0.523554 15 6 0 -1.961734 1.656164 1.296619 16 1 0 -1.190408 2.437971 1.143913 17 6 0 -1.382158 0.214260 1.416516 18 1 0 -0.277919 0.163318 1.337818 19 8 0 -2.524716 1.947610 2.598644 20 8 0 -1.656382 -0.185893 2.784935 21 6 0 -2.609302 0.729290 3.370703 22 1 0 -2.265443 0.960673 4.389488 23 1 0 -3.623599 0.311488 3.284896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515222 0.000000 3 C 2.415581 2.615151 0.000000 4 C 1.352791 2.415041 1.515274 0.000000 5 H 1.076949 2.245874 3.451426 2.170822 0.000000 6 H 2.170782 3.451014 2.245602 1.076977 2.626077 7 C 2.461718 1.561325 2.545889 2.855464 3.264530 8 H 3.436634 2.203988 3.307483 3.867568 4.206730 9 H 2.734466 2.190629 3.288921 3.254956 3.261011 10 C 2.855933 2.547555 1.560180 2.461725 3.837151 11 H 3.868096 3.309233 2.202718 3.436383 4.879678 12 H 3.254827 3.290467 2.189550 2.734480 4.084287 13 H 3.364478 3.720554 1.106495 2.188870 4.327573 14 H 2.188465 1.106403 3.720486 3.363804 2.460652 15 C 2.903937 2.550565 1.559710 2.514244 3.918022 16 H 3.940383 3.372460 2.225978 3.493026 4.977699 17 C 2.514010 1.557012 2.550247 2.902731 3.354832 18 H 3.492658 2.224230 3.374529 3.940174 4.279856 19 O 3.457465 3.493492 2.483115 2.970297 4.285756 20 O 2.980945 2.488847 3.498947 3.465117 3.517740 21 C 3.274269 3.355144 3.356688 3.273717 3.821681 22 H 4.354671 4.341167 4.338971 4.352179 4.832014 23 H 2.885232 3.435828 3.439338 2.886024 3.214034 6 7 8 9 10 6 H 0.000000 7 C 3.837321 0.000000 8 H 4.879647 1.102650 0.000000 9 H 4.085535 1.103823 1.764842 0.000000 10 C 3.264672 1.548608 2.195984 2.187489 0.000000 11 H 4.206402 2.195994 2.328916 2.911845 1.102604 12 H 3.261482 2.188183 2.912620 2.304111 1.103853 13 H 2.460630 3.530557 4.228551 4.201790 2.234980 14 H 4.327021 2.236264 2.580022 2.558574 3.532021 15 C 3.354063 2.935785 3.330090 3.948486 2.492112 16 H 4.280182 3.412198 3.518449 4.480346 2.801280 17 C 3.916628 2.488832 2.729217 3.461783 2.934880 18 H 4.977159 2.800834 2.582229 3.796861 3.415156 19 O 3.504754 4.244072 4.708714 5.185413 3.799843 20 O 4.292718 3.804112 4.100136 4.649932 4.249166 21 C 3.819811 4.552620 5.034633 5.398140 4.553471 22 H 4.826634 5.540512 5.910429 6.426094 5.539661 23 H 3.214332 4.708980 5.382666 5.387001 4.710512 11 12 13 14 15 11 H 0.000000 12 H 1.765040 0.000000 13 H 2.578065 2.557372 0.000000 14 H 4.230392 4.203091 4.824975 0.000000 15 C 2.732522 3.464935 2.193041 3.510854 0.000000 16 H 2.582597 3.798030 2.535557 4.274817 1.108821 17 C 3.329518 3.947372 3.510728 2.191134 1.558644 18 H 3.522721 4.482973 4.277204 2.532778 2.250671 19 O 4.098329 4.644120 2.749988 4.325388 1.448157 20 O 4.711624 5.191391 4.329732 2.755488 2.387781 21 C 5.035575 5.398698 3.888234 3.886604 2.362258 22 H 5.909006 6.424481 4.754663 4.759296 3.184617 23 H 5.384479 5.388409 3.950740 3.945821 2.919452 16 17 18 19 20 16 H 0.000000 17 C 2.248549 0.000000 18 H 2.458512 1.108211 0.000000 19 O 2.033980 2.389010 3.133924 0.000000 20 O 3.129656 1.451858 2.028856 2.310962 0.000000 21 C 3.145067 2.364315 3.144566 1.444830 1.445248 22 H 3.724495 3.189966 3.728098 2.061162 2.064015 23 H 3.876359 2.919650 3.873841 2.086955 2.089807 21 22 23 21 C 0.000000 22 H 1.099864 0.000000 23 H 1.100327 1.867124 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 0.639204 0.671360 1.471924 2 6 0 0.721896 1.307673 0.099275 3 6 0 0.724617 -1.307458 0.089168 4 6 0 0.639333 -0.681419 1.466432 5 1 0 0.622001 1.304513 2.342924 6 1 0 0.621021 -1.321542 2.332334 7 6 0 2.038729 0.777125 -0.550500 8 1 0 2.149235 1.170867 -1.574508 9 1 0 2.905638 1.153306 0.019923 10 6 0 2.040257 -0.771473 -0.555792 11 1 0 2.151299 -1.158035 -1.582425 12 1 0 2.907210 -1.150793 0.012540 13 1 0 0.685786 -2.412597 0.127770 14 1 0 0.681882 2.412340 0.146576 15 6 0 -0.439603 -0.776314 -0.802558 16 1 0 -0.419748 -1.220878 -1.818163 17 6 0 -0.437864 0.782319 -0.796965 18 1 0 -0.421622 1.237609 -1.807202 19 8 0 -1.728742 -1.155619 -0.262736 20 8 0 -1.735644 1.155332 -0.263559 21 6 0 -2.357796 -0.002059 0.338199 22 1 0 -3.414707 -0.007609 0.033882 23 1 0 -2.165562 -0.003415 1.421603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0193572 1.1559742 1.0493256 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 386.9874576289 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000004 0.011174 -0.001786 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113280145266 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.003229673 0.013664207 -0.001452699 2 6 -0.000257308 0.004172786 -0.000206797 3 6 0.003030158 -0.002960692 0.001321340 4 6 0.007014273 -0.012089484 0.000525812 5 1 -0.000043427 0.000329786 0.001293665 6 1 0.000099192 -0.000099051 0.001285810 7 6 0.000130939 -0.000290465 0.002975305 8 1 -0.000221301 -0.000187287 0.000418330 9 1 0.000050532 -0.000523793 0.000344109 10 6 -0.000072770 0.000569305 0.002990835 11 1 -0.000263323 0.000047671 0.000325837 12 1 -0.000282326 0.000390956 0.000213711 13 1 0.000030186 -0.000322097 -0.001661302 14 1 -0.000061637 -0.000087375 -0.001782001 15 6 -0.003008494 -0.002772309 0.000092757 16 1 -0.001966850 -0.000645857 0.001086086 17 6 -0.003835936 0.000182439 0.003209992 18 1 -0.001539023 -0.000440939 0.000514159 19 8 0.001797443 -0.001846012 -0.000874781 20 8 -0.000903708 0.002935180 -0.002354424 21 6 0.002460497 0.000145734 -0.006549180 22 1 0.000027069 -0.000390468 -0.001506056 23 1 0.001045487 0.000217768 -0.000210508 ------------------------------------------------------------------- Cartesian Forces: Max 0.013664207 RMS 0.002914203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013430423 RMS 0.001749279 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.23D-03 DEPred=-6.46D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.4000D+00 1.9439D+00 Trust test= 8.10D-01 RLast= 6.48D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00508 0.00800 0.01076 0.01157 Eigenvalues --- 0.01390 0.02090 0.02785 0.03326 0.03710 Eigenvalues --- 0.04157 0.04507 0.04655 0.04961 0.05028 Eigenvalues --- 0.05060 0.05130 0.05584 0.06945 0.07228 Eigenvalues --- 0.07735 0.07817 0.07970 0.07980 0.08374 Eigenvalues --- 0.08659 0.08720 0.09048 0.09743 0.10396 Eigenvalues --- 0.10557 0.11802 0.12435 0.15376 0.15951 Eigenvalues --- 0.16789 0.18386 0.21624 0.24870 0.25757 Eigenvalues --- 0.27219 0.27381 0.27581 0.29159 0.29853 Eigenvalues --- 0.30436 0.30865 0.31461 0.31464 0.31546 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31611 0.33008 0.34177 0.37248 0.37387 Eigenvalues --- 0.38425 0.44536 0.62084 RFO step: Lambda=-1.53547887D-03 EMin= 4.43642129D-03 Quartic linear search produced a step of -0.03198. Iteration 1 RMS(Cart)= 0.02382571 RMS(Int)= 0.00032012 Iteration 2 RMS(Cart)= 0.00035729 RMS(Int)= 0.00003531 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86335 -0.00150 -0.00043 -0.00208 -0.00249 2.86086 R2 2.55640 -0.01343 -0.00177 -0.02024 -0.02196 2.53444 R3 2.03514 -0.00007 0.00024 -0.00001 0.00023 2.03536 R4 2.95048 -0.00433 -0.00022 -0.01279 -0.01302 2.93746 R5 2.09080 -0.00015 0.00006 -0.00069 -0.00062 2.09018 R6 2.94233 -0.00472 -0.00069 -0.00973 -0.01044 2.93188 R7 2.86345 -0.00149 -0.00045 -0.00215 -0.00258 2.86087 R8 2.94831 -0.00401 -0.00013 -0.01199 -0.01212 2.93619 R9 2.09097 -0.00024 0.00005 -0.00091 -0.00085 2.09012 R10 2.94742 -0.00548 -0.00071 -0.01224 -0.01295 2.93447 R11 2.03519 -0.00006 0.00025 -0.00002 0.00022 2.03542 R12 2.08371 -0.00029 -0.00011 -0.00007 -0.00018 2.08353 R13 2.08592 0.00005 -0.00014 0.00127 0.00112 2.08705 R14 2.92645 -0.00151 0.00006 -0.00373 -0.00368 2.92276 R15 2.08362 -0.00023 -0.00011 0.00010 -0.00002 2.08360 R16 2.08598 0.00004 -0.00015 0.00127 0.00113 2.08711 R17 2.09537 -0.00197 -0.00010 -0.00553 -0.00563 2.08974 R18 2.94541 -0.00371 -0.00052 -0.00488 -0.00543 2.93998 R19 2.73662 -0.00533 -0.00085 -0.00787 -0.00872 2.72790 R20 2.09422 -0.00155 -0.00007 -0.00447 -0.00454 2.08968 R21 2.74361 -0.00660 -0.00071 -0.01204 -0.01275 2.73087 R22 2.73033 -0.00431 0.00019 -0.01221 -0.01203 2.71831 R23 2.73112 -0.00520 -0.00097 -0.01037 -0.01133 2.71979 R24 2.07844 -0.00147 -0.00003 -0.00442 -0.00445 2.07400 R25 2.07932 -0.00103 -0.00035 -0.00098 -0.00134 2.07798 A1 2.00012 0.00106 0.00030 0.00023 0.00047 2.00059 A2 2.07904 -0.00025 0.00066 -0.00703 -0.00640 2.07264 A3 2.20333 -0.00080 -0.00175 0.00840 0.00662 2.20995 A4 1.85494 0.00101 -0.00090 0.01795 0.01705 1.87199 A5 1.95906 0.00064 0.00014 0.00005 0.00028 1.95934 A6 1.91677 -0.00161 0.00063 -0.01418 -0.01356 1.90321 A7 1.96879 -0.00128 0.00089 -0.01752 -0.01663 1.95216 A8 1.84836 0.00083 -0.00012 0.00088 0.00083 1.84919 A9 1.91193 0.00038 -0.00062 0.01243 0.01179 1.92372 A10 1.85591 0.00090 -0.00099 0.01762 0.01663 1.87254 A11 1.95947 0.00058 0.00013 0.00015 0.00036 1.95983 A12 1.91447 -0.00147 0.00072 -0.01352 -0.01279 1.90168 A13 1.96832 -0.00112 0.00086 -0.01628 -0.01541 1.95290 A14 1.85054 0.00079 0.00000 -0.00099 -0.00092 1.84961 A15 1.91121 0.00029 -0.00070 0.01254 0.01181 1.92301 A16 2.00077 0.00104 0.00028 -0.00012 0.00010 2.00087 A17 2.20322 -0.00081 -0.00175 0.00875 0.00695 2.21016 A18 2.07850 -0.00022 0.00070 -0.00700 -0.00635 2.07215 A19 1.92802 0.00002 -0.00005 -0.00307 -0.00310 1.92492 A20 1.90871 -0.00008 0.00015 -0.00445 -0.00428 1.90442 A21 1.91990 -0.00090 -0.00014 -0.00186 -0.00205 1.91785 A22 1.85408 -0.00010 0.00015 0.00014 0.00025 1.85433 A23 1.93244 0.00096 -0.00003 0.00321 0.00320 1.93564 A24 1.91961 0.00013 -0.00006 0.00607 0.00600 1.92562 A25 1.91909 -0.00086 -0.00006 -0.00158 -0.00168 1.91740 A26 1.92771 0.00004 -0.00005 -0.00237 -0.00241 1.92530 A27 1.90858 -0.00003 0.00014 -0.00426 -0.00410 1.90449 A28 1.93250 0.00096 -0.00003 0.00306 0.00306 1.93556 A29 1.92053 0.00001 -0.00012 0.00523 0.00510 1.92563 A30 1.85440 -0.00010 0.00013 -0.00006 0.00004 1.85444 A31 1.95386 0.00036 -0.00012 0.00413 0.00398 1.95784 A32 1.91522 -0.00024 -0.00007 0.00001 -0.00012 1.91510 A33 1.94138 -0.00057 -0.00043 -0.00119 -0.00159 1.93978 A34 1.98690 0.00041 0.00007 0.00676 0.00685 1.99375 A35 1.82591 -0.00049 -0.00003 -0.00677 -0.00677 1.81914 A36 1.83545 0.00049 0.00060 -0.00387 -0.00331 1.83214 A37 1.91804 -0.00050 0.00021 -0.00340 -0.00323 1.91481 A38 1.95540 0.00036 0.00003 0.00179 0.00182 1.95721 A39 1.94728 -0.00080 -0.00038 -0.00417 -0.00451 1.94276 A40 1.99059 0.00037 0.00019 0.00305 0.00330 1.99389 A41 1.83096 0.00088 -0.00008 0.00437 0.00425 1.83521 A42 1.81570 -0.00029 -0.00003 -0.00159 -0.00162 1.81408 A43 1.91080 -0.00242 -0.00082 -0.00747 -0.00843 1.90237 A44 1.90924 -0.00186 -0.00014 -0.01139 -0.01163 1.89761 A45 1.85332 0.00268 0.00066 0.00569 0.00621 1.85954 A46 1.87473 -0.00080 -0.00094 0.00194 0.00103 1.87576 A47 1.90972 -0.00028 -0.00094 0.00790 0.00702 1.91674 A48 1.87812 -0.00124 0.00031 -0.01136 -0.01107 1.86705 A49 1.91319 -0.00054 0.00107 -0.00698 -0.00588 1.90731 A50 2.02674 0.00041 -0.00016 0.00310 0.00292 2.02966 D1 -1.01801 0.00023 -0.00056 0.01157 0.01107 -1.00694 D2 3.10520 0.00073 -0.00113 0.02107 0.01994 3.12514 D3 0.97383 0.00095 -0.00088 0.01521 0.01431 0.98815 D4 2.08632 0.00030 -0.00683 0.05526 0.04847 2.13479 D5 -0.07366 0.00081 -0.00741 0.06476 0.05735 -0.01632 D6 -2.20502 0.00103 -0.00716 0.05890 0.05171 -2.15331 D7 0.00181 -0.00008 -0.00014 -0.00180 -0.00194 -0.00013 D8 3.10264 0.00008 -0.00643 0.04554 0.03912 -3.14142 D9 -3.09941 -0.00018 0.00627 -0.04873 -0.04246 3.14132 D10 0.00142 -0.00002 -0.00002 -0.00138 -0.00139 0.00002 D11 3.10482 -0.00074 0.00012 -0.00912 -0.00898 3.09584 D12 -1.14374 -0.00090 0.00036 -0.01336 -0.01298 -1.15672 D13 0.96625 -0.00136 0.00029 -0.00986 -0.00957 0.95668 D14 -1.02446 -0.00004 0.00021 -0.00754 -0.00736 -1.03182 D15 1.01017 -0.00019 0.00045 -0.01179 -0.01136 0.99881 D16 3.12016 -0.00065 0.00038 -0.00828 -0.00795 3.11221 D17 1.06665 0.00023 -0.00013 -0.00172 -0.00186 1.06479 D18 3.10128 0.00008 0.00011 -0.00597 -0.00586 3.09542 D19 -1.07192 -0.00038 0.00004 -0.00246 -0.00245 -1.07437 D20 -0.92532 -0.00006 0.00109 -0.01230 -0.01118 -0.93650 D21 3.12583 -0.00043 0.00064 -0.01504 -0.01439 3.11144 D22 1.09801 0.00023 0.00089 -0.01150 -0.01061 1.08739 D23 1.07073 0.00078 0.00027 0.00231 0.00261 1.07335 D24 -1.16129 0.00042 -0.00018 -0.00042 -0.00060 -1.16190 D25 3.09406 0.00107 0.00008 0.00312 0.00318 3.09724 D26 -3.08449 -0.00005 0.00091 -0.01124 -0.01029 -3.09478 D27 0.96667 -0.00041 0.00046 -0.01397 -0.01351 0.95316 D28 -1.06116 0.00024 0.00072 -0.01043 -0.00972 -1.07088 D29 1.01664 -0.00024 0.00068 -0.00973 -0.00909 1.00755 D30 -2.08733 -0.00037 0.00685 -0.05381 -0.04699 -2.13432 D31 -3.10624 -0.00065 0.00116 -0.01783 -0.01667 -3.12290 D32 0.07298 -0.00078 0.00733 -0.06192 -0.05456 0.01842 D33 -0.97714 -0.00092 0.00087 -0.01129 -0.01041 -0.98756 D34 2.20207 -0.00105 0.00703 -0.05537 -0.04831 2.15376 D35 -0.96677 0.00138 -0.00031 0.01109 0.01079 -0.95598 D36 -3.10467 0.00072 -0.00019 0.00988 0.00969 -3.09498 D37 1.14375 0.00084 -0.00040 0.01386 0.01344 1.15719 D38 -3.12157 0.00072 -0.00030 0.00885 0.00860 -3.11297 D39 1.02372 0.00006 -0.00019 0.00765 0.00750 1.03122 D40 -1.01104 0.00018 -0.00040 0.01162 0.01125 -0.99980 D41 1.07025 0.00049 0.00006 0.00344 0.00352 1.07378 D42 -1.06765 -0.00017 0.00017 0.00224 0.00242 -1.06523 D43 -3.10241 -0.00005 -0.00004 0.00621 0.00617 -3.09624 D44 -3.12987 0.00062 -0.00083 0.02199 0.02116 -3.10871 D45 0.92958 0.00000 -0.00078 0.00994 0.00913 0.93870 D46 -1.09405 -0.00012 -0.00122 0.01538 0.01418 -1.07987 D47 1.15609 -0.00014 -0.00003 0.00845 0.00842 1.16451 D48 -1.06765 -0.00076 0.00003 -0.00360 -0.00361 -1.07126 D49 -3.09127 -0.00088 -0.00041 0.00183 0.00144 -3.08983 D50 -0.97221 0.00057 -0.00067 0.02156 0.02089 -0.95131 D51 3.08724 -0.00005 -0.00061 0.00950 0.00886 3.09610 D52 1.06362 -0.00017 -0.00105 0.01494 0.01391 1.07753 D53 0.00067 -0.00001 -0.00001 -0.00120 -0.00120 -0.00053 D54 2.13574 0.00010 -0.00014 -0.00321 -0.00335 2.13239 D55 -2.10265 0.00056 -0.00007 0.00176 0.00171 -2.10094 D56 -2.13529 -0.00007 0.00017 0.00178 0.00195 -2.13333 D57 -0.00022 0.00004 0.00004 -0.00024 -0.00019 -0.00041 D58 2.04457 0.00051 0.00011 0.00474 0.00487 2.04944 D59 2.10409 -0.00061 0.00005 -0.00404 -0.00401 2.10008 D60 -2.04403 -0.00049 -0.00008 -0.00605 -0.00615 -2.05018 D61 0.00077 -0.00003 -0.00002 -0.00108 -0.00110 -0.00033 D62 -0.00274 0.00005 -0.00018 0.00112 0.00095 -0.00179 D63 2.20965 0.00041 0.00019 0.00312 0.00331 2.21297 D64 -2.09821 0.00076 0.00020 0.00531 0.00553 -2.09268 D65 -2.20787 -0.00055 -0.00002 -0.00961 -0.00964 -2.21751 D66 0.00452 -0.00020 0.00035 -0.00761 -0.00727 -0.00275 D67 1.97983 0.00016 0.00037 -0.00542 -0.00505 1.97478 D68 2.08687 -0.00046 -0.00039 -0.00248 -0.00287 2.08401 D69 -1.98392 -0.00011 -0.00001 -0.00048 -0.00050 -1.98443 D70 -0.00861 0.00025 0.00000 0.00171 0.00172 -0.00689 D71 1.84542 -0.00047 0.00048 -0.02080 -0.02028 1.82514 D72 -2.32512 -0.00064 0.00010 -0.02062 -0.02048 -2.34560 D73 -0.22672 -0.00018 0.00044 -0.01790 -0.01736 -0.24409 D74 -1.83506 0.00037 -0.00030 0.01810 0.01777 -1.81728 D75 0.24086 -0.00013 -0.00030 0.01448 0.01409 0.25495 D76 2.33673 0.00054 -0.00013 0.01914 0.01896 2.35568 D77 0.37894 0.00072 -0.00054 0.02984 0.02937 0.40831 D78 2.38447 0.00021 -0.00032 0.02045 0.02014 2.40462 D79 -1.68458 0.00001 -0.00167 0.03082 0.02916 -1.65542 D80 -0.38468 -0.00065 0.00042 -0.02767 -0.02729 -0.41197 D81 -2.38790 -0.00045 0.00103 -0.02735 -0.02628 -2.41418 D82 1.67655 0.00024 0.00025 -0.01878 -0.01859 1.65796 Item Value Threshold Converged? Maximum Force 0.013430 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.144760 0.001800 NO RMS Displacement 0.023875 0.001200 NO Predicted change in Energy=-8.064622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582778 -0.621484 0.582831 2 6 0 -2.084113 -0.718006 0.391553 3 6 0 -3.051575 1.689707 0.182846 4 6 0 -4.081147 0.618991 0.475202 5 1 0 -4.138144 -1.521582 0.786468 6 1 0 -5.113971 0.907626 0.575701 7 6 0 -1.760272 -0.137821 -1.013717 8 1 0 -0.671416 -0.140846 -1.186958 9 1 0 -2.197814 -0.795051 -1.785950 10 6 0 -2.334768 1.292852 -1.137337 11 1 0 -1.538004 2.017641 -1.373058 12 1 0 -3.057125 1.345569 -1.971140 13 1 0 -3.501223 2.698325 0.120896 14 1 0 -1.713086 -1.753825 0.504762 15 6 0 -1.961165 1.656243 1.287945 16 1 0 -1.196744 2.442260 1.144002 17 6 0 -1.382302 0.217438 1.411119 18 1 0 -0.280348 0.163436 1.336316 19 8 0 -2.525577 1.943518 2.585144 20 8 0 -1.659094 -0.185880 2.770925 21 6 0 -2.626491 0.719178 3.333469 22 1 0 -2.305298 0.933463 4.360820 23 1 0 -3.633363 0.292824 3.216874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513903 0.000000 3 C 2.404947 2.603195 0.000000 4 C 1.341169 2.404726 1.513910 0.000000 5 H 1.077068 2.240700 3.443453 2.163837 0.000000 6 H 2.163973 3.443346 2.240416 1.077096 2.626350 7 C 2.470713 1.554436 2.537535 2.859389 3.287816 8 H 3.440813 2.195569 3.300370 3.868642 4.221261 9 H 2.749432 2.181830 3.283152 3.264854 3.303039 10 C 2.860278 2.538481 1.553765 2.470670 3.856712 11 H 3.869313 3.300887 2.195285 3.440911 4.893913 12 H 3.266248 3.284420 2.181311 2.749750 4.122325 13 H 3.352784 3.708473 1.106043 2.187572 4.319290 14 H 2.187245 1.106073 3.708517 3.352439 2.452387 15 C 2.883549 2.540807 1.552855 2.496151 3.884494 16 H 3.923596 3.367624 2.220486 3.477267 4.948911 17 C 2.496386 1.551486 2.542185 2.884606 3.317988 18 H 3.477051 2.218803 3.367447 3.923662 4.245493 19 O 3.421427 3.477132 2.472272 2.937009 4.224042 20 O 2.945855 2.474916 3.486400 3.432856 3.444976 21 C 3.205912 3.318817 3.324012 3.208700 3.713936 22 H 4.280539 4.304806 4.310952 4.283755 4.707713 23 H 2.788673 3.377039 3.390441 2.797081 3.074695 6 7 8 9 10 6 H 0.000000 7 C 3.855711 0.000000 8 H 4.893113 1.102555 0.000000 9 H 4.120738 1.104417 1.765408 0.000000 10 C 3.287380 1.546659 2.196518 2.190615 0.000000 11 H 4.221059 2.196485 2.333382 2.918401 1.102595 12 H 3.302849 2.190647 2.918215 2.314080 1.104449 13 H 2.452428 3.515961 4.216536 4.187912 2.217909 14 H 4.319071 2.217988 2.559042 2.530133 3.516422 15 C 3.317816 2.925179 3.319356 3.938741 2.480650 16 H 4.245320 3.410298 3.518775 4.479614 2.796559 17 C 3.885825 2.479697 2.717302 3.451296 2.925463 18 H 4.949370 2.793489 2.571465 3.787336 3.408105 19 O 3.436672 4.227229 4.691613 5.168525 3.783733 20 O 4.236855 3.786298 4.079506 4.628867 4.232929 21 C 3.718650 4.514733 4.999622 5.355848 4.516892 22 H 4.713431 5.507299 5.882308 6.386086 5.509968 23 H 3.089657 4.646700 5.324935 5.317191 4.652478 11 12 13 14 15 11 H 0.000000 12 H 1.765535 0.000000 13 H 2.559192 2.530571 0.000000 14 H 4.216731 4.188410 4.813151 0.000000 15 C 2.718568 3.452432 2.195385 3.507633 0.000000 16 H 2.575335 3.790496 2.534352 4.275789 1.105840 17 C 3.319129 3.939212 3.508461 2.194716 1.555769 18 H 3.515748 4.477410 4.275154 2.533793 2.248546 19 O 4.080215 4.625993 2.755745 4.319546 1.443541 20 O 4.694972 5.175617 4.328363 2.756240 2.384092 21 C 5.002221 5.358796 3.873345 3.866736 2.346256 22 H 5.885707 6.389742 4.745727 4.737237 3.175437 23 H 5.332260 5.325018 3.922878 3.902793 2.894119 16 17 18 19 20 16 H 0.000000 17 C 2.248471 0.000000 18 H 2.463698 1.105810 0.000000 19 O 2.022729 2.380077 3.125591 0.000000 20 O 3.125343 1.445112 2.020164 2.306436 0.000000 21 C 3.131606 2.344180 3.130792 1.438466 1.439251 22 H 3.722000 3.172593 3.720348 2.054693 2.048969 23 H 3.854087 2.886816 3.846550 2.085920 2.079847 21 22 23 21 C 0.000000 22 H 1.097511 0.000000 23 H 1.099620 1.866222 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 0.595201 0.665174 1.471874 2 6 0 0.717885 1.301674 0.103766 3 6 0 0.726204 -1.301490 0.093890 4 6 0 0.599584 -0.675978 1.466707 5 1 0 0.514613 1.304084 2.335226 6 1 0 0.523188 -1.322232 2.324992 7 6 0 2.037070 0.779363 -0.531223 8 1 0 2.153308 1.177190 -1.552913 9 1 0 2.894637 1.163260 0.049243 10 6 0 2.041602 -0.767277 -0.537403 11 1 0 2.159733 -1.156164 -1.562356 12 1 0 2.901629 -1.150789 0.039728 13 1 0 0.706668 -2.406667 0.133021 14 1 0 0.693371 2.406429 0.151860 15 6 0 -0.424274 -0.776945 -0.807560 16 1 0 -0.401969 -1.227490 -1.817211 17 6 0 -0.427748 0.778811 -0.802463 18 1 0 -0.404694 1.236193 -1.808984 19 8 0 -1.713374 -1.154538 -0.278924 20 8 0 -1.722483 1.151880 -0.280132 21 6 0 -2.324926 -0.003897 0.330350 22 1 0 -3.384113 -0.002649 0.042859 23 1 0 -2.113110 0.003479 1.409351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0283437 1.1719060 1.0636674 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 388.2153648309 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000017 0.005332 -0.000598 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.114003111140 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.000074976 0.000044643 0.000020810 2 6 0.000321228 0.000010893 -0.000786878 3 6 0.000707936 0.000110128 -0.000212617 4 6 0.000015566 0.000089177 -0.000035566 5 1 -0.000694014 -0.000225649 0.000120428 6 1 -0.000671622 -0.000328985 0.000141603 7 6 -0.000099474 -0.000208887 -0.000216409 8 1 0.000038762 0.000102207 -0.000165821 9 1 0.000054516 0.000134002 -0.000204599 10 6 -0.000114047 -0.000062348 -0.000320840 11 1 0.000093289 -0.000071179 -0.000146185 12 1 0.000163006 -0.000086868 -0.000207040 13 1 -0.000426023 0.000458915 -0.000386570 14 1 0.000055514 -0.000700337 -0.000270911 15 6 -0.000725067 0.000359708 0.000250013 16 1 -0.000151083 0.000208839 0.000194470 17 6 0.000801207 -0.001239463 0.000958584 18 1 0.000208898 -0.000100441 0.000013482 19 8 0.000496002 0.001121797 0.000837125 20 8 0.000995609 0.000652069 -0.001002523 21 6 -0.000504373 -0.001390496 0.000539291 22 1 -0.000433682 0.000485732 0.000532611 23 1 -0.000207126 0.000636544 0.000347543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390496 RMS 0.000486377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391305 RMS 0.000347944 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 Update second derivatives using D2CorX and points 6 7 DE= -7.23D-04 DEPred=-8.06D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 3.2693D+00 5.5877D-01 Trust test= 8.96D-01 RLast= 1.86D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00508 0.00803 0.01069 0.01175 Eigenvalues --- 0.01386 0.02091 0.02803 0.03328 0.03704 Eigenvalues --- 0.04134 0.04518 0.04666 0.04978 0.05000 Eigenvalues --- 0.05066 0.05131 0.05588 0.06966 0.07280 Eigenvalues --- 0.07728 0.07785 0.07959 0.07989 0.08448 Eigenvalues --- 0.08631 0.08814 0.08866 0.09761 0.10374 Eigenvalues --- 0.10739 0.11885 0.12381 0.15394 0.16001 Eigenvalues --- 0.16765 0.18466 0.21952 0.24860 0.25704 Eigenvalues --- 0.27183 0.27407 0.27575 0.29141 0.29765 Eigenvalues --- 0.30606 0.31013 0.31461 0.31463 0.31482 Eigenvalues --- 0.31580 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31610 0.33241 0.35141 0.37242 0.37355 Eigenvalues --- 0.38311 0.46021 0.61934 RFO step: Lambda=-8.87348460D-05 EMin= 4.42589040D-03 Quartic linear search produced a step of -0.07387. Iteration 1 RMS(Cart)= 0.00367615 RMS(Int)= 0.00001284 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86086 0.00069 0.00018 0.00168 0.00186 2.86272 R2 2.53444 0.00014 0.00162 -0.00328 -0.00166 2.53278 R3 2.03536 0.00057 -0.00002 0.00211 0.00210 2.03746 R4 2.93746 0.00052 0.00096 -0.00055 0.00041 2.93787 R5 2.09018 0.00065 0.00005 0.00215 0.00220 2.09237 R6 2.93188 0.00139 0.00077 0.00340 0.00417 2.93605 R7 2.86087 0.00069 0.00019 0.00160 0.00179 2.86266 R8 2.93619 0.00078 0.00090 0.00041 0.00131 2.93750 R9 2.09012 0.00061 0.00006 0.00201 0.00208 2.09220 R10 2.93447 0.00105 0.00096 0.00120 0.00216 2.93663 R11 2.03542 0.00057 -0.00002 0.00210 0.00209 2.03750 R12 2.08353 0.00006 0.00001 0.00035 0.00036 2.08389 R13 2.08705 0.00004 -0.00008 0.00043 0.00035 2.08739 R14 2.92276 0.00009 0.00027 -0.00065 -0.00037 2.92239 R15 2.08360 0.00005 0.00000 0.00034 0.00034 2.08394 R16 2.08711 0.00005 -0.00008 0.00044 0.00035 2.08746 R17 2.08974 0.00002 0.00042 -0.00047 -0.00006 2.08968 R18 2.93998 0.00123 0.00040 0.00293 0.00333 2.94331 R19 2.72790 0.00104 0.00064 0.00121 0.00185 2.72975 R20 2.08968 0.00021 0.00034 0.00026 0.00059 2.09027 R21 2.73087 -0.00016 0.00094 -0.00157 -0.00063 2.73024 R22 2.71831 0.00061 0.00089 0.00217 0.00306 2.72137 R23 2.71979 0.00121 0.00084 0.00172 0.00256 2.72235 R24 2.07400 0.00047 0.00033 0.00119 0.00152 2.07551 R25 2.07798 -0.00009 0.00010 -0.00044 -0.00034 2.07764 A1 2.00059 0.00009 -0.00003 0.00052 0.00049 2.00108 A2 2.07264 0.00044 0.00047 0.00322 0.00372 2.07636 A3 2.20995 -0.00052 -0.00049 -0.00375 -0.00422 2.20574 A4 1.87199 -0.00010 -0.00126 0.00131 0.00005 1.87205 A5 1.95934 0.00001 -0.00002 -0.00053 -0.00056 1.95879 A6 1.90321 -0.00006 0.00100 -0.00284 -0.00184 1.90137 A7 1.95216 -0.00009 0.00123 -0.00413 -0.00291 1.94925 A8 1.84919 0.00014 -0.00006 0.00190 0.00183 1.85102 A9 1.92372 0.00010 -0.00087 0.00432 0.00345 1.92717 A10 1.87254 -0.00022 -0.00123 0.00107 -0.00016 1.87237 A11 1.95983 0.00001 -0.00003 -0.00070 -0.00073 1.95910 A12 1.90168 0.00007 0.00094 -0.00224 -0.00129 1.90038 A13 1.95290 -0.00006 0.00114 -0.00418 -0.00304 1.94986 A14 1.84961 0.00023 0.00007 0.00178 0.00185 1.85146 A15 1.92301 -0.00002 -0.00087 0.00431 0.00344 1.92645 A16 2.00087 0.00004 -0.00001 0.00020 0.00020 2.00107 A17 2.21016 -0.00054 -0.00051 -0.00378 -0.00427 2.20589 A18 2.07215 0.00049 0.00047 0.00358 0.00407 2.07622 A19 1.92492 0.00009 0.00023 0.00042 0.00064 1.92556 A20 1.90442 0.00014 0.00032 0.00144 0.00176 1.90618 A21 1.91785 0.00004 0.00015 -0.00017 -0.00002 1.91783 A22 1.85433 -0.00004 -0.00002 -0.00063 -0.00065 1.85368 A23 1.93564 -0.00006 -0.00024 -0.00064 -0.00088 1.93476 A24 1.92562 -0.00017 -0.00044 -0.00038 -0.00082 1.92479 A25 1.91740 0.00015 0.00012 0.00042 0.00055 1.91795 A26 1.92530 0.00003 0.00018 0.00041 0.00059 1.92589 A27 1.90449 0.00015 0.00030 0.00149 0.00179 1.90628 A28 1.93556 -0.00006 -0.00023 -0.00066 -0.00089 1.93467 A29 1.92563 -0.00024 -0.00038 -0.00076 -0.00114 1.92449 A30 1.85444 -0.00003 0.00000 -0.00090 -0.00090 1.85354 A31 1.95784 -0.00011 -0.00029 -0.00172 -0.00201 1.95582 A32 1.91510 -0.00026 0.00001 -0.00074 -0.00073 1.91437 A33 1.93978 0.00066 0.00012 0.00602 0.00614 1.94592 A34 1.99375 0.00010 -0.00051 0.00079 0.00028 1.99403 A35 1.81914 -0.00042 0.00050 -0.00511 -0.00461 1.81453 A36 1.83214 0.00008 0.00024 0.00115 0.00139 1.83353 A37 1.91481 -0.00010 0.00024 -0.00089 -0.00065 1.91417 A38 1.95721 -0.00018 -0.00013 -0.00103 -0.00116 1.95605 A39 1.94276 0.00068 0.00033 0.00387 0.00419 1.94696 A40 1.99389 0.00017 -0.00024 0.00077 0.00052 1.99441 A41 1.83521 -0.00045 -0.00031 -0.00196 -0.00227 1.83294 A42 1.81408 -0.00009 0.00012 -0.00055 -0.00042 1.81366 A43 1.90237 0.00012 0.00062 -0.00231 -0.00168 1.90069 A44 1.89761 0.00084 0.00086 0.00165 0.00252 1.90012 A45 1.85954 -0.00060 -0.00046 -0.00152 -0.00197 1.85757 A46 1.87576 -0.00027 -0.00008 -0.00360 -0.00368 1.87208 A47 1.91674 -0.00027 -0.00052 -0.00349 -0.00402 1.91273 A48 1.86705 0.00076 0.00082 0.00428 0.00509 1.87214 A49 1.90731 0.00076 0.00043 0.00862 0.00904 1.91635 A50 2.02966 -0.00040 -0.00022 -0.00413 -0.00438 2.02528 D1 -1.00694 0.00004 -0.00082 0.00131 0.00049 -1.00645 D2 3.12514 0.00021 -0.00147 0.00593 0.00446 3.12960 D3 0.98815 0.00013 -0.00106 0.00280 0.00174 0.98989 D4 2.13479 -0.00008 -0.00358 0.00658 0.00301 2.13780 D5 -0.01632 0.00009 -0.00424 0.01120 0.00698 -0.00934 D6 -2.15331 0.00000 -0.00382 0.00807 0.00426 -2.14905 D7 -0.00013 -0.00008 0.00014 -0.00060 -0.00045 -0.00058 D8 -3.14142 -0.00019 -0.00289 0.00566 0.00275 -3.13867 D9 3.14132 0.00006 0.00314 -0.00635 -0.00319 3.13813 D10 0.00002 -0.00005 0.00010 -0.00009 0.00001 0.00003 D11 3.09584 -0.00004 0.00066 -0.00154 -0.00088 3.09496 D12 -1.15672 0.00005 0.00096 -0.00122 -0.00027 -1.15698 D13 0.95668 -0.00005 0.00071 -0.00089 -0.00019 0.95650 D14 -1.03182 -0.00015 0.00054 -0.00394 -0.00339 -1.03521 D15 0.99881 -0.00007 0.00084 -0.00362 -0.00278 0.99603 D16 3.11221 -0.00017 0.00059 -0.00329 -0.00270 3.10951 D17 1.06479 0.00001 0.00014 0.00018 0.00032 1.06510 D18 3.09542 0.00010 0.00043 0.00049 0.00093 3.09634 D19 -1.07437 0.00000 0.00018 0.00082 0.00101 -1.07336 D20 -0.93650 0.00006 0.00083 -0.00147 -0.00064 -0.93714 D21 3.11144 0.00006 0.00106 -0.00098 0.00008 3.11153 D22 1.08739 -0.00015 0.00078 -0.00213 -0.00134 1.08605 D23 1.07335 -0.00001 -0.00019 -0.00032 -0.00052 1.07283 D24 -1.16190 -0.00001 0.00004 0.00017 0.00021 -1.16169 D25 3.09724 -0.00022 -0.00023 -0.00099 -0.00122 3.09602 D26 -3.09478 0.00003 0.00076 -0.00174 -0.00098 -3.09575 D27 0.95316 0.00003 0.00100 -0.00125 -0.00025 0.95291 D28 -1.07088 -0.00018 0.00072 -0.00241 -0.00168 -1.07257 D29 1.00755 -0.00006 0.00067 -0.00124 -0.00056 1.00699 D30 -2.13432 0.00005 0.00347 -0.00697 -0.00350 -2.13783 D31 -3.12290 -0.00028 0.00123 -0.00619 -0.00496 -3.12787 D32 0.01842 -0.00017 0.00403 -0.01192 -0.00791 0.01051 D33 -0.98756 -0.00025 0.00077 -0.00276 -0.00199 -0.98955 D34 2.15376 -0.00014 0.00357 -0.00849 -0.00494 2.14883 D35 -0.95598 0.00002 -0.00080 0.00174 0.00094 -0.95504 D36 -3.09498 -0.00002 -0.00072 0.00202 0.00130 -3.09368 D37 1.15719 -0.00009 -0.00099 0.00200 0.00101 1.15820 D38 -3.11297 0.00020 -0.00064 0.00455 0.00391 -3.10906 D39 1.03122 0.00015 -0.00055 0.00483 0.00427 1.03549 D40 -0.99980 0.00008 -0.00083 0.00481 0.00397 -0.99582 D41 1.07378 0.00011 -0.00026 0.00054 0.00028 1.07405 D42 -1.06523 0.00007 -0.00018 0.00082 0.00064 -1.06458 D43 -3.09624 0.00000 -0.00046 0.00080 0.00035 -3.09589 D44 -3.10871 -0.00002 -0.00156 0.00141 -0.00016 -3.10887 D45 0.93870 0.00014 -0.00067 0.00228 0.00161 0.94031 D46 -1.07987 -0.00019 -0.00105 -0.00219 -0.00325 -1.08312 D47 1.16451 0.00008 -0.00062 0.00032 -0.00030 1.16421 D48 -1.07126 0.00024 0.00027 0.00120 0.00146 -1.06980 D49 -3.08983 -0.00009 -0.00011 -0.00328 -0.00339 -3.09322 D50 -0.95131 0.00003 -0.00154 0.00186 0.00032 -0.95099 D51 3.09610 0.00019 -0.00065 0.00274 0.00208 3.09818 D52 1.07753 -0.00014 -0.00103 -0.00174 -0.00277 1.07476 D53 -0.00053 0.00002 0.00009 -0.00066 -0.00057 -0.00110 D54 2.13239 0.00012 0.00025 -0.00030 -0.00005 2.13234 D55 -2.10094 -0.00010 -0.00013 -0.00229 -0.00242 -2.10336 D56 -2.13333 -0.00008 -0.00014 -0.00064 -0.00078 -2.13411 D57 -0.00041 0.00001 0.00001 -0.00028 -0.00026 -0.00068 D58 2.04944 -0.00020 -0.00036 -0.00227 -0.00263 2.04681 D59 2.10008 0.00011 0.00030 0.00077 0.00107 2.10116 D60 -2.05018 0.00020 0.00045 0.00113 0.00159 -2.04859 D61 -0.00033 -0.00001 0.00008 -0.00086 -0.00078 -0.00111 D62 -0.00179 -0.00009 -0.00007 -0.00040 -0.00047 -0.00225 D63 2.21297 -0.00029 -0.00024 -0.00192 -0.00217 2.21080 D64 -2.09268 -0.00059 -0.00041 -0.00339 -0.00380 -2.09648 D65 -2.21751 0.00019 0.00071 0.00192 0.00263 -2.21487 D66 -0.00275 0.00000 0.00054 0.00040 0.00093 -0.00182 D67 1.97478 -0.00030 0.00037 -0.00107 -0.00070 1.97408 D68 2.08401 0.00060 0.00021 0.00697 0.00718 2.09119 D69 -1.98443 0.00041 0.00004 0.00544 0.00548 -1.97894 D70 -0.00689 0.00011 -0.00013 0.00398 0.00385 -0.00304 D71 1.82514 -0.00009 0.00150 -0.00404 -0.00253 1.82261 D72 -2.34560 -0.00012 0.00151 -0.00601 -0.00450 -2.35010 D73 -0.24409 -0.00017 0.00128 -0.00694 -0.00567 -0.24976 D74 -1.81728 0.00003 -0.00131 0.00094 -0.00037 -1.81766 D75 0.25495 0.00000 -0.00104 0.00073 -0.00030 0.25465 D76 2.35568 -0.00005 -0.00140 0.00047 -0.00092 2.35476 D77 0.40831 -0.00008 -0.00217 0.00705 0.00487 0.41318 D78 2.40462 0.00038 -0.00149 0.00955 0.00805 2.41266 D79 -1.65542 -0.00049 -0.00215 -0.00048 -0.00262 -1.65804 D80 -0.41197 -0.00006 0.00202 -0.00527 -0.00325 -0.41522 D81 -2.41418 0.00018 0.00194 -0.00243 -0.00047 -2.41465 D82 1.65796 -0.00032 0.00137 -0.00569 -0.00433 1.65362 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.019276 0.001800 NO RMS Displacement 0.003675 0.001200 NO Predicted change in Energy=-4.871927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582666 -0.622688 0.580576 2 6 0 -2.083141 -0.719466 0.388378 3 6 0 -3.051494 1.689075 0.182359 4 6 0 -4.081112 0.616908 0.474136 5 1 0 -4.141758 -1.521254 0.786638 6 1 0 -5.115835 0.901419 0.578628 7 6 0 -1.759665 -0.137760 -1.016586 8 1 0 -0.670736 -0.139795 -1.190593 9 1 0 -2.196857 -0.793108 -1.790876 10 6 0 -2.333966 1.292930 -1.138459 11 1 0 -1.536401 2.017278 -1.373664 12 1 0 -3.054678 1.346025 -1.973910 13 1 0 -3.503588 2.697555 0.116467 14 1 0 -1.713078 -1.757410 0.496526 15 6 0 -1.962585 1.655578 1.290539 16 1 0 -1.199013 2.442348 1.146433 17 6 0 -1.382089 0.215405 1.412342 18 1 0 -0.279813 0.161638 1.337478 19 8 0 -2.521368 1.946039 2.590554 20 8 0 -1.657918 -0.185650 2.772657 21 6 0 -2.625326 0.719658 3.338235 22 1 0 -2.306363 0.936826 4.366531 23 1 0 -3.636369 0.303024 3.224321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514886 0.000000 3 C 2.405196 2.604077 0.000000 4 C 1.340290 2.405231 1.514856 0.000000 5 H 1.078178 2.244856 3.443841 2.161729 0.000000 6 H 2.161831 3.443936 2.244758 1.078201 2.619435 7 C 2.471723 1.554652 2.538428 2.860226 3.292422 8 H 3.442319 2.196373 3.301177 3.869702 4.226804 9 H 2.751961 2.183460 3.284097 3.266319 3.310047 10 C 2.860756 2.538480 1.554457 2.471839 3.859242 11 H 3.869841 3.300527 2.196459 3.442522 4.896529 12 H 3.268027 3.284895 2.183390 2.752836 4.125973 13 H 3.353456 3.710477 1.107142 2.188734 4.319114 14 H 2.188611 1.107235 3.710568 3.353427 2.457320 15 C 2.884304 2.543475 1.553998 2.496700 3.885226 16 H 3.923829 3.369480 2.220032 3.477170 4.949681 17 C 2.497353 1.553693 2.543908 2.885508 3.320130 18 H 3.478060 2.220164 3.368913 3.924602 4.248549 19 O 3.429974 3.485188 2.479207 2.945949 4.231064 20 O 2.949725 2.480033 3.488021 3.434992 3.449286 21 C 3.212954 3.326665 3.328805 3.214488 3.719127 22 H 4.288880 4.314955 4.316062 4.289851 4.714496 23 H 2.801645 3.391250 3.393633 2.803540 3.086375 6 7 8 9 10 6 H 0.000000 7 C 3.858559 0.000000 8 H 4.896241 1.102747 0.000000 9 H 4.123882 1.104600 1.765277 0.000000 10 C 3.292486 1.546463 2.195849 2.189978 0.000000 11 H 4.227166 2.195800 2.331491 2.916939 1.102774 12 H 3.310815 2.189781 2.916234 2.311979 1.104637 13 H 2.457446 3.516261 4.217109 4.186912 2.217166 14 H 4.319128 2.216967 2.559204 2.529056 3.516141 15 C 3.319422 2.929175 3.323892 3.942850 2.483842 16 H 4.247159 3.413201 3.522531 4.482371 2.798215 17 C 3.886715 2.483341 2.721665 3.455654 2.928090 18 H 4.950782 2.796644 2.575816 3.791200 3.410224 19 O 3.445336 4.234840 4.698150 5.177370 3.790410 20 O 4.237060 3.790912 4.084603 4.635223 4.235571 21 C 3.721708 4.522057 5.006932 5.364683 4.522645 22 H 4.716207 5.516482 5.892030 6.396743 5.516565 23 H 3.089756 4.658497 5.336903 5.331594 4.659400 11 12 13 14 15 11 H 0.000000 12 H 1.765231 0.000000 13 H 2.559901 2.529393 0.000000 14 H 4.216288 4.187391 4.816335 0.000000 15 C 2.722212 3.456171 2.199739 3.513004 0.000000 16 H 2.577868 3.792355 2.537129 4.280725 1.105809 17 C 3.321503 3.942404 3.512992 2.200062 1.557533 18 H 3.517485 4.479725 4.279540 2.538541 2.250729 19 O 4.085371 4.634519 2.765979 4.330568 1.444522 20 O 4.696768 5.179465 4.332980 2.766631 2.383194 21 C 5.007151 5.366150 3.881136 3.878578 2.346962 22 H 5.891524 6.397547 4.753584 4.752666 3.177501 23 H 5.337601 5.333649 3.925578 3.922410 2.893176 16 17 18 19 20 16 H 0.000000 17 C 2.250221 0.000000 18 H 2.466387 1.106123 0.000000 19 O 2.020007 2.383533 3.127115 0.000000 20 O 3.124351 1.444778 2.019782 2.307120 0.000000 21 C 3.131457 2.347120 3.133024 1.440085 1.440604 22 H 3.723151 3.178359 3.725987 2.053980 2.054475 23 H 3.851626 2.893565 3.853132 2.084319 2.087360 21 22 23 21 C 0.000000 22 H 1.098314 0.000000 23 H 1.099440 1.864206 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 0.599822 0.666179 1.471515 2 6 0 0.723415 1.301796 0.101992 3 6 0 0.725534 -1.302271 0.095156 4 6 0 0.601323 -0.674105 1.468024 5 1 0 0.518242 1.303335 2.337452 6 1 0 0.521153 -1.316089 2.330547 7 6 0 2.041067 0.775644 -0.533539 8 1 0 2.157863 1.171470 -1.556149 9 1 0 2.901329 1.157135 0.044869 10 6 0 2.041778 -0.770811 -0.538396 11 1 0 2.158251 -1.160009 -1.563613 12 1 0 2.903156 -1.154829 0.036740 13 1 0 0.708599 -2.408483 0.137243 14 1 0 0.705708 2.407833 0.150362 15 6 0 -0.427772 -0.777271 -0.804382 16 1 0 -0.406562 -1.229758 -1.813153 17 6 0 -0.427739 0.780260 -0.801780 18 1 0 -0.404673 1.236625 -1.809107 19 8 0 -1.720474 -1.153289 -0.280764 20 8 0 -1.722447 1.153831 -0.280665 21 6 0 -2.329100 -0.000599 0.331384 22 1 0 -3.389588 -0.001611 0.045628 23 1 0 -2.120080 -0.002892 1.410770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0272696 1.1684931 1.0608679 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 387.9770861385 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000429 -0.000280 0.000778 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.114048522934 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 0.000785911 -0.001178061 0.000257497 2 6 -0.000015254 0.000012720 -0.000106537 3 6 0.000096785 -0.000094091 0.000083501 4 6 -0.000292708 0.001425467 0.000035510 5 1 -0.000033536 -0.000040165 -0.000086372 6 1 -0.000043146 -0.000025295 -0.000085169 7 6 0.000002282 -0.000069535 0.000175000 8 1 -0.000028078 0.000023868 -0.000044517 9 1 0.000050961 0.000067487 0.000034002 10 6 -0.000059179 0.000046270 0.000068105 11 1 -0.000015304 -0.000038799 -0.000009613 12 1 0.000075557 0.000009281 0.000051381 13 1 -0.000029718 -0.000062563 -0.000018182 14 1 -0.000051001 0.000070459 0.000033343 15 6 -0.000630927 0.000285522 -0.000148095 16 1 0.000023121 0.000108177 -0.000000180 17 6 -0.000213401 -0.000644069 0.000253087 18 1 -0.000061375 -0.000041031 -0.000002213 19 8 0.000549806 -0.000306750 -0.000129849 20 8 -0.000329696 0.000782962 -0.000181944 21 6 -0.000028622 -0.000130051 -0.000156592 22 1 -0.000054985 -0.000083588 -0.000001014 23 1 0.000302507 -0.000118216 -0.000021148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425467 RMS 0.000311587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174555 RMS 0.000142551 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 6 7 8 DE= -4.54D-05 DEPred=-4.87D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 3.2693D+00 1.0306D-01 Trust test= 9.32D-01 RLast= 3.44D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00442 0.00508 0.00802 0.01063 0.01097 Eigenvalues --- 0.01481 0.02076 0.02804 0.03316 0.03703 Eigenvalues --- 0.04112 0.04512 0.04631 0.04913 0.04981 Eigenvalues --- 0.05064 0.05125 0.05576 0.06960 0.07301 Eigenvalues --- 0.07728 0.07790 0.07943 0.07962 0.08296 Eigenvalues --- 0.08556 0.08654 0.09084 0.09792 0.10352 Eigenvalues --- 0.11175 0.11862 0.12376 0.15311 0.15999 Eigenvalues --- 0.16625 0.18426 0.21262 0.24902 0.25710 Eigenvalues --- 0.27153 0.27302 0.27577 0.29146 0.29877 Eigenvalues --- 0.30620 0.31254 0.31449 0.31461 0.31566 Eigenvalues --- 0.31576 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.31988 0.33298 0.36288 0.37310 0.37335 Eigenvalues --- 0.37985 0.49467 0.63932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.41297926D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93619 0.06381 Iteration 1 RMS(Cart)= 0.00141784 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00031 -0.00012 -0.00066 -0.00078 2.86194 R2 2.53278 0.00117 0.00011 0.00188 0.00199 2.53477 R3 2.03746 0.00003 -0.00013 0.00024 0.00011 2.03757 R4 2.93787 -0.00009 -0.00003 -0.00032 -0.00034 2.93752 R5 2.09237 -0.00008 -0.00014 0.00007 -0.00007 2.09230 R6 2.93605 -0.00027 -0.00027 -0.00011 -0.00037 2.93568 R7 2.86266 -0.00028 -0.00011 -0.00054 -0.00066 2.86201 R8 2.93750 -0.00007 -0.00008 -0.00004 -0.00012 2.93738 R9 2.09220 -0.00004 -0.00013 0.00015 0.00002 2.09222 R10 2.93663 -0.00030 -0.00014 -0.00067 -0.00081 2.93582 R11 2.03750 0.00003 -0.00013 0.00022 0.00009 2.03759 R12 2.08389 -0.00002 -0.00002 -0.00011 -0.00013 2.08376 R13 2.08739 -0.00008 -0.00002 -0.00029 -0.00032 2.08708 R14 2.92239 0.00011 0.00002 -0.00021 -0.00019 2.92220 R15 2.08394 -0.00003 -0.00002 -0.00015 -0.00017 2.08377 R16 2.08746 -0.00009 -0.00002 -0.00030 -0.00033 2.08713 R17 2.08968 0.00009 0.00000 0.00013 0.00013 2.08981 R18 2.94331 0.00025 -0.00021 0.00173 0.00152 2.94483 R19 2.72975 -0.00032 -0.00012 -0.00048 -0.00060 2.72915 R20 2.09027 -0.00006 -0.00004 -0.00018 -0.00021 2.09006 R21 2.73024 -0.00044 0.00004 -0.00140 -0.00136 2.72887 R22 2.72137 -0.00007 -0.00020 -0.00051 -0.00070 2.72066 R23 2.72235 -0.00060 -0.00016 -0.00145 -0.00162 2.72073 R24 2.07551 -0.00003 -0.00010 0.00005 -0.00005 2.07547 R25 2.07764 -0.00023 0.00002 -0.00066 -0.00064 2.07700 A1 2.00108 -0.00009 -0.00003 0.00013 0.00010 2.00119 A2 2.07636 0.00005 -0.00024 0.00056 0.00032 2.07668 A3 2.20574 0.00004 0.00027 -0.00069 -0.00042 2.20532 A4 1.87205 0.00008 0.00000 0.00038 0.00038 1.87242 A5 1.95879 -0.00008 0.00004 -0.00019 -0.00015 1.95864 A6 1.90137 0.00002 0.00012 -0.00076 -0.00064 1.90073 A7 1.94925 0.00008 0.00019 0.00003 0.00022 1.94947 A8 1.85102 -0.00017 -0.00012 -0.00044 -0.00056 1.85046 A9 1.92717 0.00006 -0.00022 0.00092 0.00070 1.92786 A10 1.87237 0.00007 0.00001 0.00034 0.00035 1.87272 A11 1.95910 -0.00008 0.00005 -0.00037 -0.00032 1.95878 A12 1.90038 0.00004 0.00008 -0.00034 -0.00026 1.90013 A13 1.94986 0.00006 0.00019 -0.00046 -0.00027 1.94960 A14 1.85146 -0.00016 -0.00012 -0.00053 -0.00065 1.85081 A15 1.92645 0.00007 -0.00022 0.00132 0.00110 1.92756 A16 2.00107 -0.00009 -0.00001 0.00010 0.00008 2.00116 A17 2.20589 0.00003 0.00027 -0.00082 -0.00055 2.20534 A18 2.07622 0.00007 -0.00026 0.00073 0.00047 2.07669 A19 1.92556 0.00002 -0.00004 0.00059 0.00055 1.92611 A20 1.90618 -0.00001 -0.00011 0.00048 0.00036 1.90654 A21 1.91783 0.00007 0.00000 0.00034 0.00035 1.91817 A22 1.85368 0.00000 0.00004 -0.00040 -0.00036 1.85332 A23 1.93476 -0.00006 0.00006 -0.00058 -0.00052 1.93424 A24 1.92479 -0.00002 0.00005 -0.00043 -0.00038 1.92441 A25 1.91795 0.00007 -0.00003 0.00049 0.00046 1.91841 A26 1.92589 -0.00001 -0.00004 0.00021 0.00017 1.92606 A27 1.90628 -0.00001 -0.00011 0.00050 0.00039 1.90667 A28 1.93467 -0.00004 0.00006 -0.00059 -0.00054 1.93413 A29 1.92449 -0.00001 0.00007 -0.00023 -0.00016 1.92433 A30 1.85354 0.00000 0.00006 -0.00039 -0.00033 1.85321 A31 1.95582 -0.00007 0.00013 -0.00017 -0.00004 1.95578 A32 1.91437 0.00006 0.00005 -0.00014 -0.00010 1.91427 A33 1.94592 0.00016 -0.00039 0.00191 0.00152 1.94744 A34 1.99403 0.00002 -0.00002 0.00055 0.00053 1.99456 A35 1.81453 0.00000 0.00029 -0.00144 -0.00114 1.81338 A36 1.83353 -0.00017 -0.00009 -0.00069 -0.00078 1.83274 A37 1.91417 0.00009 0.00004 0.00033 0.00037 1.91453 A38 1.95605 -0.00009 0.00007 -0.00043 -0.00036 1.95569 A39 1.94696 0.00012 -0.00027 0.00163 0.00137 1.94832 A40 1.99441 -0.00002 -0.00003 0.00030 0.00027 1.99468 A41 1.83294 -0.00011 0.00014 -0.00136 -0.00122 1.83172 A42 1.81366 0.00002 0.00003 -0.00047 -0.00045 1.81321 A43 1.90069 0.00010 0.00011 -0.00018 -0.00007 1.90061 A44 1.90012 0.00025 -0.00016 0.00110 0.00094 1.90106 A45 1.85757 -0.00009 0.00013 -0.00160 -0.00148 1.85609 A46 1.87208 0.00007 0.00023 0.00068 0.00091 1.87299 A47 1.91273 0.00021 0.00026 0.00109 0.00135 1.91408 A48 1.87214 -0.00002 -0.00032 0.00084 0.00052 1.87266 A49 1.91635 -0.00017 -0.00058 -0.00088 -0.00146 1.91490 A50 2.02528 -0.00001 0.00028 -0.00025 0.00003 2.02531 D1 -1.00645 0.00009 -0.00003 0.00039 0.00035 -1.00609 D2 3.12960 -0.00001 -0.00028 0.00020 -0.00008 3.12951 D3 0.98989 -0.00005 -0.00011 -0.00031 -0.00042 0.98947 D4 2.13780 0.00004 -0.00019 -0.00192 -0.00211 2.13569 D5 -0.00934 -0.00006 -0.00045 -0.00210 -0.00255 -0.01189 D6 -2.14905 -0.00010 -0.00027 -0.00261 -0.00288 -2.15193 D7 -0.00058 0.00000 0.00003 0.00064 0.00067 0.00009 D8 -3.13867 -0.00006 -0.00018 -0.00274 -0.00292 -3.14159 D9 3.13813 0.00005 0.00020 0.00315 0.00335 3.14148 D10 0.00003 -0.00001 0.00000 -0.00024 -0.00024 -0.00020 D11 3.09496 -0.00001 0.00006 -0.00092 -0.00087 3.09409 D12 -1.15698 0.00000 0.00002 -0.00079 -0.00078 -1.15776 D13 0.95650 0.00001 0.00001 -0.00081 -0.00080 0.95569 D14 -1.03521 0.00000 0.00022 -0.00087 -0.00066 -1.03587 D15 0.99603 0.00000 0.00018 -0.00075 -0.00057 0.99546 D16 3.10951 0.00002 0.00017 -0.00077 -0.00059 3.10892 D17 1.06510 0.00001 -0.00002 -0.00002 -0.00004 1.06506 D18 3.09634 0.00002 -0.00006 0.00011 0.00005 3.09639 D19 -1.07336 0.00003 -0.00006 0.00009 0.00003 -1.07334 D20 -0.93714 -0.00007 0.00004 -0.00068 -0.00064 -0.93777 D21 3.11153 -0.00004 -0.00001 -0.00100 -0.00100 3.11052 D22 1.08605 -0.00008 0.00009 -0.00118 -0.00110 1.08495 D23 1.07283 -0.00005 0.00003 -0.00082 -0.00079 1.07204 D24 -1.16169 -0.00002 -0.00001 -0.00114 -0.00116 -1.16285 D25 3.09602 -0.00006 0.00008 -0.00133 -0.00125 3.09477 D26 -3.09575 -0.00002 0.00006 -0.00054 -0.00047 -3.09623 D27 0.95291 0.00000 0.00002 -0.00086 -0.00084 0.95207 D28 -1.07257 -0.00004 0.00011 -0.00105 -0.00094 -1.07351 D29 1.00699 -0.00009 0.00004 -0.00137 -0.00133 1.00565 D30 -2.13783 -0.00004 0.00022 0.00175 0.00197 -2.13585 D31 -3.12787 -0.00002 0.00032 -0.00195 -0.00163 -3.12950 D32 0.01051 0.00003 0.00050 0.00117 0.00167 0.01218 D33 -0.98955 0.00005 0.00013 -0.00075 -0.00063 -0.99017 D34 2.14883 0.00010 0.00031 0.00236 0.00268 2.15150 D35 -0.95504 -0.00002 -0.00006 0.00048 0.00042 -0.95462 D36 -3.09368 -0.00001 -0.00008 0.00076 0.00067 -3.09301 D37 1.15820 0.00000 -0.00006 0.00081 0.00075 1.15895 D38 -3.10906 0.00000 -0.00025 0.00100 0.00075 -3.10831 D39 1.03549 0.00001 -0.00027 0.00128 0.00101 1.03649 D40 -0.99582 0.00002 -0.00025 0.00134 0.00108 -0.99474 D41 1.07405 -0.00002 -0.00002 -0.00001 -0.00003 1.07402 D42 -1.06458 -0.00001 -0.00004 0.00027 0.00023 -1.06436 D43 -3.09589 0.00000 -0.00002 0.00032 0.00030 -3.09559 D44 -3.10887 0.00004 0.00001 0.00016 0.00017 -3.10870 D45 0.94031 0.00003 -0.00010 -0.00033 -0.00043 0.93988 D46 -1.08312 0.00011 0.00021 -0.00052 -0.00031 -1.08343 D47 1.16421 0.00003 0.00002 0.00020 0.00022 1.16443 D48 -1.06980 0.00001 -0.00009 -0.00028 -0.00038 -1.07017 D49 -3.09322 0.00009 0.00022 -0.00047 -0.00026 -3.09348 D50 -0.95099 0.00002 -0.00002 0.00034 0.00032 -0.95068 D51 3.09818 0.00000 -0.00013 -0.00015 -0.00028 3.09790 D52 1.07476 0.00008 0.00018 -0.00034 -0.00016 1.07460 D53 -0.00110 0.00001 0.00004 0.00038 0.00042 -0.00068 D54 2.13234 0.00002 0.00000 0.00058 0.00059 2.13292 D55 -2.10336 -0.00001 0.00015 -0.00040 -0.00025 -2.10361 D56 -2.13411 -0.00001 0.00005 -0.00020 -0.00015 -2.13426 D57 -0.00068 -0.00001 0.00002 0.00000 0.00001 -0.00066 D58 2.04681 -0.00004 0.00017 -0.00099 -0.00082 2.04599 D59 2.10116 0.00004 -0.00007 0.00092 0.00085 2.10201 D60 -2.04859 0.00004 -0.00010 0.00112 0.00102 -2.04758 D61 -0.00111 0.00001 0.00005 0.00013 0.00018 -0.00093 D62 -0.00225 0.00003 0.00003 0.00086 0.00089 -0.00137 D63 2.21080 -0.00004 0.00014 0.00078 0.00092 2.21172 D64 -2.09648 -0.00009 0.00024 -0.00047 -0.00022 -2.09671 D65 -2.21487 0.00005 -0.00017 0.00077 0.00060 -2.21427 D66 -0.00182 -0.00001 -0.00006 0.00069 0.00063 -0.00119 D67 1.97408 -0.00006 0.00004 -0.00055 -0.00051 1.97357 D68 2.09119 0.00014 -0.00046 0.00265 0.00219 2.09338 D69 -1.97894 0.00008 -0.00035 0.00257 0.00222 -1.97672 D70 -0.00304 0.00003 -0.00025 0.00132 0.00108 -0.00196 D71 1.82261 0.00001 0.00016 -0.00406 -0.00390 1.81871 D72 -2.35010 0.00001 0.00029 -0.00413 -0.00384 -2.35394 D73 -0.24976 -0.00004 0.00036 -0.00447 -0.00411 -0.25387 D74 -1.81766 -0.00003 0.00002 0.00205 0.00208 -1.81558 D75 0.25465 0.00006 0.00002 0.00248 0.00250 0.25715 D76 2.35476 0.00000 0.00006 0.00200 0.00206 2.35682 D77 0.41318 0.00007 -0.00031 0.00589 0.00558 0.41876 D78 2.41266 0.00003 -0.00051 0.00640 0.00589 2.41855 D79 -1.65804 0.00021 0.00017 0.00726 0.00743 -1.65061 D80 -0.41522 -0.00008 0.00021 -0.00527 -0.00506 -0.42028 D81 -2.41465 -0.00010 0.00003 -0.00567 -0.00564 -2.42030 D82 1.65362 0.00003 0.00028 -0.00535 -0.00507 1.64855 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.010411 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-6.512685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581986 -0.623112 0.581993 2 6 0 -2.083035 -0.720110 0.388692 3 6 0 -3.051729 1.689403 0.183137 4 6 0 -4.080779 0.617538 0.476224 5 1 0 -4.141744 -1.521811 0.785962 6 1 0 -5.115931 0.901216 0.579215 7 6 0 -1.759907 -0.137765 -1.015886 8 1 0 -0.671142 -0.139068 -1.190494 9 1 0 -2.196764 -0.792568 -1.790586 10 6 0 -2.334458 1.292733 -1.137586 11 1 0 -1.536792 2.016688 -1.373230 12 1 0 -3.054812 1.345672 -1.973128 13 1 0 -3.504407 2.697576 0.116363 14 1 0 -1.713254 -1.758165 0.496374 15 6 0 -1.962249 1.656070 1.290162 16 1 0 -1.198784 2.442908 1.145326 17 6 0 -1.382023 0.214940 1.412221 18 1 0 -0.279891 0.160445 1.337441 19 8 0 -2.517794 1.946995 2.591106 20 8 0 -1.657281 -0.183483 2.772660 21 6 0 -2.625522 0.720316 3.337045 22 1 0 -2.310142 0.935233 4.366892 23 1 0 -3.635390 0.302927 3.218811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514473 0.000000 3 C 2.405823 2.605067 0.000000 4 C 1.341341 2.405815 1.514509 0.000000 5 H 1.078235 2.244734 3.444332 2.162514 0.000000 6 H 2.162537 3.444336 2.244782 1.078248 2.619703 7 C 2.471589 1.554470 2.538701 2.860651 3.291715 8 H 3.442242 2.196562 3.301115 3.869888 4.226516 9 H 2.752579 2.183446 3.284315 3.267467 3.309584 10 C 2.860724 2.538558 1.554392 2.471823 3.858494 11 H 3.869659 3.300426 2.196458 3.442379 4.895800 12 H 3.268435 3.284813 2.183491 2.753563 4.125101 13 H 3.354072 3.711474 1.107154 2.188210 4.319466 14 H 2.188112 1.107200 3.711517 3.354034 2.457089 15 C 2.884393 2.544302 1.553571 2.495839 3.886302 16 H 3.923962 3.370324 2.219681 3.476431 4.950672 17 C 2.496287 1.553495 2.544132 2.884694 3.320326 18 H 3.476851 2.219646 3.369453 3.923950 4.248296 19 O 3.431398 3.486129 2.479870 2.946711 4.234191 20 O 2.949031 2.480431 3.486806 3.433453 3.451181 21 C 3.210909 3.325944 3.326848 3.211329 3.719421 22 H 4.286197 4.314836 4.315383 4.286419 4.713268 23 H 2.795212 3.386146 3.387963 2.796272 3.082989 6 7 8 9 10 6 H 0.000000 7 C 3.858332 0.000000 8 H 4.895938 1.102679 0.000000 9 H 4.123881 1.104433 1.764850 0.000000 10 C 3.292003 1.546364 2.195330 2.189486 0.000000 11 H 4.226885 2.195254 2.330241 2.915762 1.102683 12 H 3.310620 2.189446 2.915279 2.311198 1.104464 13 H 2.457265 3.516308 4.216849 4.186585 2.216925 14 H 4.319418 2.216936 2.559883 2.529100 3.516205 15 C 3.319783 2.928591 3.323121 3.942314 2.482844 16 H 4.247509 3.412561 3.521515 4.481501 2.797204 17 C 3.886764 2.482519 2.721176 3.454974 2.927505 18 H 4.950851 2.795983 2.575508 3.790407 3.410144 19 O 3.448430 4.234502 4.697051 5.177595 3.790095 20 O 4.236747 3.790211 4.084242 4.635217 4.234124 21 C 3.720280 4.520354 5.005672 5.363325 4.520476 22 H 4.713820 5.516193 5.892791 6.396303 5.516129 23 H 3.085031 4.652345 5.331426 5.325770 4.652993 11 12 13 14 15 11 H 0.000000 12 H 1.764801 0.000000 13 H 2.560079 2.528982 0.000000 14 H 4.216168 4.187126 4.817288 0.000000 15 C 2.721161 3.455300 2.200179 3.514129 0.000000 16 H 2.576633 3.791242 2.537620 4.281920 1.105880 17 C 3.320991 3.941745 3.513864 2.200371 1.558338 18 H 3.517552 4.479376 4.280837 2.538304 2.251546 19 O 4.084505 4.634890 2.767874 4.331674 1.444203 20 O 4.695068 5.178214 4.332238 2.768435 2.382175 21 C 5.005257 5.364074 3.880050 3.878726 2.346337 22 H 5.892081 6.396784 4.753853 4.753060 3.179135 23 H 5.331785 5.327346 3.921311 3.918466 2.889651 16 17 18 19 20 16 H 0.000000 17 C 2.251367 0.000000 18 H 2.467978 1.106010 0.000000 19 O 2.018910 2.383225 3.125964 0.000000 20 O 3.123518 1.444057 2.018748 2.304860 0.000000 21 C 3.131539 2.346624 3.132708 1.439712 1.439748 22 H 3.726485 3.179671 3.728242 2.054312 2.054101 23 H 3.849144 2.889494 3.849575 2.084704 2.085321 21 22 23 21 C 0.000000 22 H 1.098289 0.000000 23 H 1.099102 1.863916 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 0.599750 0.668661 1.470469 2 6 0 0.724150 1.302369 0.100591 3 6 0 0.724581 -1.302696 0.097095 4 6 0 0.599903 -0.672679 1.468690 5 1 0 0.520967 1.306672 2.336106 6 1 0 0.521442 -1.313029 2.332643 7 6 0 2.040851 0.774134 -0.534738 8 1 0 2.157887 1.167812 -1.558075 9 1 0 2.901875 1.155578 0.042246 10 6 0 2.040746 -0.772228 -0.537294 11 1 0 2.157056 -1.162426 -1.562051 12 1 0 2.902302 -1.155616 0.037663 13 1 0 0.708118 -2.408848 0.141186 14 1 0 0.707438 2.408435 0.147812 15 6 0 -0.427802 -0.778373 -0.803284 16 1 0 -0.406523 -1.232324 -1.811473 17 6 0 -0.427226 0.779964 -0.802058 18 1 0 -0.404414 1.235651 -1.809572 19 8 0 -1.721571 -1.152301 -0.281689 20 8 0 -1.721964 1.152559 -0.282320 21 6 0 -2.327458 0.000172 0.332704 22 1 0 -3.389192 0.000125 0.051707 23 1 0 -2.113643 -0.000031 1.410809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273550 1.1689656 1.0613130 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 388.0138678744 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000591 -0.000043 0.000189 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.114055610143 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 0.000036149 -0.000062843 -0.000022714 2 6 -0.000026981 0.000103813 0.000009107 3 6 0.000048581 -0.000118405 0.000103861 4 6 -0.000027984 0.000069855 -0.000117567 5 1 -0.000007783 0.000043298 0.000001585 6 1 0.000031818 -0.000035462 0.000017532 7 6 -0.000001711 -0.000069331 0.000057732 8 1 0.000036009 -0.000018381 0.000001171 9 1 0.000003067 -0.000027828 -0.000008164 10 6 -0.000046355 0.000060448 -0.000004849 11 1 0.000016142 0.000045861 -0.000000591 12 1 -0.000018014 0.000021288 0.000007186 13 1 0.000017200 -0.000029454 0.000026027 14 1 0.000001331 0.000067274 0.000042853 15 6 -0.000238296 0.000169239 -0.000159481 16 1 0.000072814 0.000032707 -0.000046465 17 6 -0.000079717 -0.000162712 0.000051457 18 1 0.000022082 0.000022272 -0.000041776 19 8 0.000247466 0.000076108 -0.000034736 20 8 0.000147242 -0.000039977 0.000079582 21 6 -0.000206147 -0.000094433 0.000015732 22 1 -0.000025842 -0.000014283 -0.000024917 23 1 -0.000001072 -0.000039054 0.000047436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247466 RMS 0.000076968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150844 RMS 0.000033091 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 6 7 8 9 DE= -7.09D-06 DEPred=-6.51D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 3.2693D+00 5.9544D-02 Trust test= 1.09D+00 RLast= 1.98D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00442 0.00507 0.00796 0.00860 0.01075 Eigenvalues --- 0.01462 0.02079 0.02880 0.03309 0.03701 Eigenvalues --- 0.04080 0.04498 0.04703 0.04968 0.04993 Eigenvalues --- 0.05063 0.05168 0.05612 0.06944 0.07203 Eigenvalues --- 0.07724 0.07801 0.07966 0.08079 0.08471 Eigenvalues --- 0.08591 0.08879 0.09083 0.09913 0.10464 Eigenvalues --- 0.11123 0.11877 0.12390 0.15112 0.16000 Eigenvalues --- 0.16924 0.18500 0.20752 0.24909 0.25715 Eigenvalues --- 0.27084 0.27234 0.27578 0.29144 0.29997 Eigenvalues --- 0.30602 0.31271 0.31460 0.31540 0.31567 Eigenvalues --- 0.31572 0.31581 0.31582 0.31582 0.31599 Eigenvalues --- 0.31890 0.33488 0.36306 0.37286 0.37509 Eigenvalues --- 0.38697 0.49641 0.64736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.14735161D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10331 -0.08903 -0.01428 Iteration 1 RMS(Cart)= 0.00085682 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 -0.00003 -0.00005 -0.00020 -0.00025 2.86169 R2 2.53477 0.00001 0.00018 -0.00001 0.00017 2.53494 R3 2.03757 -0.00003 0.00004 -0.00003 0.00001 2.03758 R4 2.93752 -0.00004 -0.00003 -0.00011 -0.00014 2.93738 R5 2.09230 -0.00006 0.00002 -0.00014 -0.00012 2.09219 R6 2.93568 -0.00009 0.00002 -0.00035 -0.00033 2.93535 R7 2.86201 -0.00004 -0.00004 -0.00022 -0.00026 2.86175 R8 2.93738 -0.00004 0.00001 -0.00014 -0.00013 2.93724 R9 2.09222 -0.00004 0.00003 -0.00006 -0.00002 2.09219 R10 2.93582 -0.00010 -0.00005 -0.00035 -0.00041 2.93542 R11 2.03759 -0.00004 0.00004 -0.00006 -0.00002 2.03757 R12 2.08376 0.00004 -0.00001 0.00014 0.00013 2.08389 R13 2.08708 0.00002 -0.00003 0.00007 0.00004 2.08712 R14 2.92220 0.00008 -0.00002 0.00044 0.00042 2.92262 R15 2.08377 0.00004 -0.00001 0.00015 0.00014 2.08391 R16 2.08713 0.00001 -0.00003 0.00002 -0.00001 2.08713 R17 2.08981 0.00008 0.00001 0.00029 0.00031 2.09012 R18 2.94483 0.00009 0.00020 0.00040 0.00060 2.94543 R19 2.72915 -0.00003 -0.00004 -0.00004 -0.00008 2.72907 R20 2.09006 0.00002 -0.00001 0.00009 0.00008 2.09013 R21 2.72887 0.00006 -0.00015 0.00003 -0.00012 2.72876 R22 2.72066 0.00015 -0.00003 0.00061 0.00058 2.72124 R23 2.72073 0.00004 -0.00013 0.00007 -0.00006 2.72067 R24 2.07547 -0.00003 0.00002 -0.00002 -0.00001 2.07546 R25 2.07700 0.00001 -0.00007 -0.00002 -0.00009 2.07692 A1 2.00119 0.00000 0.00002 -0.00008 -0.00007 2.00112 A2 2.07668 0.00003 0.00009 0.00043 0.00052 2.07720 A3 2.20532 -0.00003 -0.00010 -0.00035 -0.00045 2.20486 A4 1.87242 -0.00002 0.00004 0.00010 0.00014 1.87256 A5 1.95864 0.00001 -0.00002 -0.00001 -0.00003 1.95860 A6 1.90073 0.00004 -0.00009 0.00026 0.00017 1.90090 A7 1.94947 0.00000 -0.00002 0.00011 0.00009 1.94956 A8 1.85046 0.00001 -0.00003 0.00003 -0.00001 1.85046 A9 1.92786 -0.00004 0.00012 -0.00046 -0.00034 1.92752 A10 1.87272 -0.00001 0.00003 -0.00016 -0.00013 1.87259 A11 1.95878 0.00000 -0.00004 -0.00014 -0.00018 1.95859 A12 1.90013 0.00004 -0.00005 0.00074 0.00070 1.90082 A13 1.94960 0.00000 -0.00007 -0.00009 -0.00016 1.94944 A14 1.85081 -0.00001 -0.00004 -0.00024 -0.00028 1.85053 A15 1.92756 -0.00001 0.00016 -0.00010 0.00006 1.92762 A16 2.00116 0.00000 0.00001 -0.00006 -0.00005 2.00111 A17 2.20534 -0.00003 -0.00012 -0.00037 -0.00049 2.20485 A18 2.07669 0.00003 0.00011 0.00043 0.00054 2.07723 A19 1.92611 -0.00001 0.00007 -0.00008 -0.00002 1.92609 A20 1.90654 -0.00001 0.00006 -0.00002 0.00004 1.90659 A21 1.91817 0.00000 0.00004 -0.00006 -0.00003 1.91815 A22 1.85332 -0.00001 -0.00005 -0.00011 -0.00016 1.85317 A23 1.93424 0.00001 -0.00007 0.00012 0.00006 1.93430 A24 1.92441 0.00001 -0.00005 0.00015 0.00010 1.92451 A25 1.91841 -0.00003 0.00006 -0.00027 -0.00021 1.91820 A26 1.92606 -0.00001 0.00003 -0.00011 -0.00009 1.92597 A27 1.90667 -0.00001 0.00007 -0.00008 -0.00001 1.90665 A28 1.93413 0.00002 -0.00007 0.00022 0.00015 1.93428 A29 1.92433 0.00003 -0.00003 0.00026 0.00023 1.92455 A30 1.85321 -0.00001 -0.00005 -0.00001 -0.00006 1.85315 A31 1.95578 0.00000 -0.00003 -0.00012 -0.00015 1.95563 A32 1.91427 0.00001 -0.00002 -0.00001 -0.00003 1.91424 A33 1.94744 0.00004 0.00024 0.00092 0.00117 1.94861 A34 1.99456 0.00000 0.00006 -0.00028 -0.00022 1.99435 A35 1.81338 0.00001 -0.00018 0.00020 0.00002 1.81340 A36 1.83274 -0.00006 -0.00006 -0.00068 -0.00074 1.83200 A37 1.91453 -0.00003 0.00003 -0.00024 -0.00021 1.91432 A38 1.95569 0.00000 -0.00005 -0.00031 -0.00037 1.95533 A39 1.94832 0.00001 0.00020 0.00054 0.00074 1.94907 A40 1.99468 -0.00001 0.00003 -0.00043 -0.00040 1.99428 A41 1.83172 0.00005 -0.00016 0.00028 0.00012 1.83183 A42 1.81321 -0.00001 -0.00005 0.00028 0.00023 1.81344 A43 1.90061 0.00006 -0.00003 -0.00012 -0.00016 1.90045 A44 1.90106 -0.00002 0.00013 -0.00054 -0.00041 1.90065 A45 1.85609 -0.00005 -0.00018 -0.00075 -0.00093 1.85516 A46 1.87299 0.00000 0.00004 -0.00027 -0.00022 1.87277 A47 1.91408 0.00008 0.00008 0.00082 0.00090 1.91498 A48 1.87266 -0.00002 0.00013 -0.00012 0.00001 1.87267 A49 1.91490 0.00003 -0.00002 0.00068 0.00066 1.91556 A50 2.02531 -0.00003 -0.00006 -0.00045 -0.00051 2.02480 D1 -1.00609 -0.00002 0.00004 0.00030 0.00034 -1.00575 D2 3.12951 -0.00002 0.00006 0.00010 0.00015 3.12967 D3 0.98947 0.00000 -0.00002 0.00051 0.00049 0.98996 D4 2.13569 -0.00001 -0.00018 -0.00014 -0.00032 2.13537 D5 -0.01189 0.00000 -0.00016 -0.00034 -0.00050 -0.01239 D6 -2.15193 0.00001 -0.00024 0.00007 -0.00017 -2.15210 D7 0.00009 0.00000 0.00006 -0.00069 -0.00063 -0.00053 D8 -3.14159 0.00003 -0.00026 0.00061 0.00035 -3.14124 D9 3.14148 -0.00002 0.00030 -0.00021 0.00009 3.14157 D10 -0.00020 0.00001 -0.00002 0.00109 0.00106 0.00086 D11 3.09409 0.00002 -0.00010 0.00007 -0.00003 3.09406 D12 -1.15776 0.00001 -0.00008 -0.00012 -0.00021 -1.15797 D13 0.95569 0.00002 -0.00009 0.00001 -0.00007 0.95562 D14 -1.03587 0.00002 -0.00012 0.00020 0.00008 -1.03579 D15 0.99546 0.00001 -0.00010 0.00001 -0.00009 0.99537 D16 3.10892 0.00002 -0.00010 0.00014 0.00004 3.10896 D17 1.06506 -0.00002 0.00000 -0.00029 -0.00029 1.06477 D18 3.09639 -0.00004 0.00002 -0.00048 -0.00046 3.09593 D19 -1.07334 -0.00002 0.00002 -0.00035 -0.00033 -1.07367 D20 -0.93777 0.00000 -0.00007 -0.00044 -0.00051 -0.93828 D21 3.11052 0.00003 -0.00010 0.00057 0.00047 3.11099 D22 1.08495 0.00005 -0.00013 0.00007 -0.00006 1.08489 D23 1.07204 0.00000 -0.00009 -0.00018 -0.00027 1.07177 D24 -1.16285 0.00004 -0.00012 0.00083 0.00071 -1.16214 D25 3.09477 0.00005 -0.00015 0.00032 0.00018 3.09495 D26 -3.09623 -0.00001 -0.00006 -0.00030 -0.00036 -3.09659 D27 0.95207 0.00002 -0.00009 0.00071 0.00062 0.95269 D28 -1.07351 0.00003 -0.00012 0.00021 0.00009 -1.07342 D29 1.00565 0.00004 -0.00015 0.00086 0.00071 1.00636 D30 -2.13585 0.00001 0.00015 -0.00034 -0.00019 -2.13604 D31 -3.12950 0.00002 -0.00024 0.00055 0.00031 -3.12919 D32 0.01218 0.00000 0.00006 -0.00065 -0.00059 0.01159 D33 -0.99017 0.00003 -0.00009 0.00085 0.00076 -0.98942 D34 2.15150 0.00000 0.00021 -0.00035 -0.00014 2.15136 D35 -0.95462 -0.00002 0.00006 -0.00041 -0.00035 -0.95498 D36 -3.09301 -0.00002 0.00009 -0.00044 -0.00035 -3.09335 D37 1.15895 -0.00001 0.00009 -0.00031 -0.00022 1.15873 D38 -3.10831 -0.00001 0.00013 -0.00007 0.00006 -3.10825 D39 1.03649 -0.00001 0.00017 -0.00010 0.00007 1.03656 D40 -0.99474 0.00000 0.00017 0.00003 0.00020 -0.99454 D41 1.07402 0.00002 0.00000 0.00025 0.00025 1.07427 D42 -1.06436 0.00001 0.00003 0.00022 0.00026 -1.06410 D43 -3.09559 0.00003 0.00004 0.00035 0.00039 -3.09520 D44 -3.10870 -0.00003 0.00002 -0.00125 -0.00123 -3.10993 D45 0.93988 -0.00004 -0.00002 -0.00078 -0.00080 0.93908 D46 -1.08343 0.00001 -0.00008 -0.00048 -0.00056 -1.08398 D47 1.16443 -0.00004 0.00002 -0.00130 -0.00128 1.16316 D48 -1.07017 -0.00004 -0.00002 -0.00083 -0.00084 -1.07102 D49 -3.09348 0.00000 -0.00007 -0.00053 -0.00060 -3.09408 D50 -0.95068 -0.00002 0.00004 -0.00099 -0.00095 -0.95163 D51 3.09790 -0.00002 0.00000 -0.00052 -0.00052 3.09738 D52 1.07460 0.00002 -0.00006 -0.00022 -0.00028 1.07432 D53 -0.00068 0.00000 0.00004 0.00013 0.00016 -0.00052 D54 2.13292 -0.00001 0.00006 -0.00005 0.00001 2.13294 D55 -2.10361 0.00001 -0.00006 0.00023 0.00017 -2.10344 D56 -2.13426 0.00001 -0.00003 0.00019 0.00017 -2.13410 D57 -0.00066 0.00000 0.00000 0.00002 0.00002 -0.00064 D58 2.04599 0.00002 -0.00012 0.00030 0.00018 2.04617 D59 2.10201 0.00000 0.00010 0.00016 0.00026 2.10227 D60 -2.04758 -0.00001 0.00013 -0.00001 0.00011 -2.04746 D61 -0.00093 0.00001 0.00001 0.00026 0.00027 -0.00065 D62 -0.00137 0.00002 0.00009 0.00065 0.00074 -0.00063 D63 2.21172 -0.00001 0.00006 -0.00031 -0.00025 2.21147 D64 -2.09671 0.00000 -0.00008 -0.00002 -0.00009 -2.09680 D65 -2.21427 0.00002 0.00010 0.00104 0.00114 -2.21313 D66 -0.00119 -0.00001 0.00008 0.00008 0.00016 -0.00103 D67 1.97357 -0.00001 -0.00006 0.00037 0.00031 1.97388 D68 2.09338 0.00004 0.00033 0.00135 0.00168 2.09506 D69 -1.97672 0.00001 0.00031 0.00038 0.00069 -1.97603 D70 -0.00196 0.00002 0.00017 0.00068 0.00085 -0.00111 D71 1.81871 -0.00006 -0.00044 -0.00273 -0.00317 1.81553 D72 -2.35394 -0.00003 -0.00046 -0.00227 -0.00273 -2.35667 D73 -0.25387 -0.00005 -0.00051 -0.00279 -0.00330 -0.25716 D74 -1.81558 0.00003 0.00021 0.00153 0.00174 -1.81384 D75 0.25715 0.00003 0.00025 0.00168 0.00194 0.25909 D76 2.35682 0.00003 0.00020 0.00145 0.00164 2.35846 D77 0.41876 0.00007 0.00065 0.00393 0.00458 0.42333 D78 2.41855 0.00002 0.00072 0.00332 0.00404 2.42259 D79 -1.65061 0.00003 0.00073 0.00311 0.00384 -1.64677 D80 -0.42028 -0.00004 -0.00057 -0.00332 -0.00388 -0.42417 D81 -2.42030 0.00000 -0.00059 -0.00260 -0.00319 -2.42349 D82 1.64855 0.00004 -0.00059 -0.00241 -0.00300 1.64555 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005104 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-1.182428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581883 -0.623181 0.582436 2 6 0 -2.083074 -0.720023 0.389000 3 6 0 -3.051817 1.689287 0.183521 4 6 0 -4.080821 0.617474 0.476255 5 1 0 -4.142044 -1.521676 0.786215 6 1 0 -5.116062 0.900639 0.579646 7 6 0 -1.759952 -0.137747 -1.015526 8 1 0 -0.671111 -0.138987 -1.190086 9 1 0 -2.196571 -0.792700 -1.790267 10 6 0 -2.334754 1.292882 -1.137313 11 1 0 -1.537227 2.017098 -1.372977 12 1 0 -3.055248 1.345906 -1.972724 13 1 0 -3.504681 2.697361 0.116739 14 1 0 -1.713204 -1.757962 0.496860 15 6 0 -1.961901 1.656302 1.289825 16 1 0 -1.198040 2.442751 1.143730 17 6 0 -1.381890 0.214783 1.412369 18 1 0 -0.279774 0.160348 1.336715 19 8 0 -2.515182 1.947600 2.591603 20 8 0 -1.656314 -0.182912 2.773124 21 6 0 -2.625892 0.720113 3.336369 22 1 0 -2.312726 0.934062 4.367088 23 1 0 -3.635650 0.303160 3.216110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514339 0.000000 3 C 2.405745 2.604891 0.000000 4 C 1.341432 2.405724 1.514373 0.000000 5 H 1.078239 2.244946 3.444142 2.162357 0.000000 6 H 2.162346 3.444112 2.244992 1.078237 2.618968 7 C 2.471550 1.554397 2.538637 2.860455 3.291792 8 H 3.442219 2.196533 3.301081 3.869761 4.226697 9 H 2.752734 2.183430 3.284439 3.267432 3.309763 10 C 2.860798 2.538654 1.554323 2.471544 3.858497 11 H 3.869797 3.300658 2.196390 3.442162 4.895927 12 H 3.268560 3.284954 2.183417 2.753164 4.125033 13 H 3.353928 3.711281 1.107141 2.187949 4.319109 14 H 2.187924 1.107139 3.711279 3.353913 2.457401 15 C 2.884577 2.544226 1.553355 2.496174 3.886668 16 H 3.923990 3.369873 2.219504 3.476721 4.950925 17 C 2.496185 1.553320 2.544187 2.884909 3.320513 18 H 3.476604 2.219258 3.369233 3.923941 4.248456 19 O 3.432712 3.486314 2.480637 2.948755 4.235797 20 O 2.949706 2.480858 3.486918 3.434306 3.452383 21 C 3.209751 3.324999 3.325832 3.210546 3.718550 22 H 4.284782 4.314385 4.314957 4.285437 4.711656 23 H 2.792353 3.383777 3.385086 2.793524 3.080722 6 7 8 9 10 6 H 0.000000 7 C 3.858276 0.000000 8 H 4.895954 1.102746 0.000000 9 H 4.123992 1.104455 1.764819 0.000000 10 C 3.292033 1.546586 2.195618 2.189771 0.000000 11 H 4.226970 2.195617 2.330731 2.916133 1.102758 12 H 3.310560 2.189804 2.915740 2.311764 1.104461 13 H 2.457446 3.516240 4.216845 4.186687 2.216741 14 H 4.319081 2.216889 2.559849 2.529095 3.516319 15 C 3.320258 2.928146 3.322522 3.942035 2.482356 16 H 4.248199 3.411320 3.519904 4.480351 2.795975 17 C 3.886884 2.482314 2.720869 3.454794 2.927648 18 H 4.950845 2.795144 2.574387 3.789515 3.409749 19 O 3.450894 4.234433 4.696340 5.177986 3.790254 20 O 4.237368 3.790337 4.084065 4.635543 4.234356 21 C 3.719282 4.519377 5.004799 5.362398 4.519586 22 H 4.712168 5.516056 5.893091 6.395953 5.516128 23 H 3.082133 4.649665 5.329029 5.323125 4.650180 11 12 13 14 15 11 H 0.000000 12 H 1.764818 0.000000 13 H 2.559861 2.528690 0.000000 14 H 4.216436 4.187353 4.817031 0.000000 15 C 2.720484 3.454848 2.200024 3.513950 0.000000 16 H 2.574887 3.790063 2.537741 4.281335 1.106042 17 C 3.321238 3.941880 3.513986 2.199920 1.558656 18 H 3.517263 4.478972 4.280748 2.537714 2.251583 19 O 4.084008 4.635383 2.768790 4.331548 1.444161 20 O 4.695144 5.178549 4.332299 2.768646 2.382492 21 C 5.004528 5.363061 3.879149 3.877714 2.346418 22 H 5.892598 6.396418 4.753467 4.752377 3.180292 23 H 5.329229 5.324301 3.918604 3.916420 2.888426 16 17 18 19 20 16 H 0.000000 17 C 2.251624 0.000000 18 H 2.467756 1.106049 0.000000 19 O 2.019003 2.382771 3.125070 0.000000 20 O 3.123947 1.443996 2.018901 2.304275 0.000000 21 C 3.132715 2.346204 3.133084 1.440020 1.439715 22 H 3.729438 3.180281 3.730239 2.054409 2.054076 23 H 3.848968 2.888032 3.848951 2.085579 2.085731 21 22 23 21 C 0.000000 22 H 1.098285 0.000000 23 H 1.099056 1.863576 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 0.599929 0.669778 1.470079 2 6 0 0.723888 1.302412 0.099812 3 6 0 0.724562 -1.302478 0.098117 4 6 0 0.600649 -0.671653 1.469259 5 1 0 0.521574 1.307983 2.335617 6 1 0 0.522234 -1.310985 2.333957 7 6 0 2.040377 0.773983 -0.535615 8 1 0 2.156941 1.166990 -1.559337 9 1 0 2.901608 1.156120 0.040643 10 6 0 2.040531 -0.772602 -0.537001 11 1 0 2.156516 -1.163740 -1.561517 12 1 0 2.902206 -1.155643 0.038002 13 1 0 0.708269 -2.408583 0.143133 14 1 0 0.706875 2.408447 0.146219 15 6 0 -0.427548 -0.779081 -0.802778 16 1 0 -0.405311 -1.233269 -1.811018 17 6 0 -0.427578 0.779575 -0.802170 18 1 0 -0.404318 1.234487 -1.810068 19 8 0 -1.722073 -1.152256 -0.282637 20 8 0 -1.722606 1.152019 -0.283215 21 6 0 -2.326463 0.000088 0.334189 22 1 0 -3.388947 -0.000122 0.056057 23 1 0 -2.110300 0.000081 1.411778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271330 1.1689579 1.0614425 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 388.0160988370 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 -0.000092 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.114057011402 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 -0.000090261 0.000032646 -0.000097089 2 6 -0.000025408 0.000012165 0.000048288 3 6 -0.000026441 -0.000023079 0.000051621 4 6 -0.000009279 -0.000074868 0.000035395 5 1 0.000029034 0.000023079 0.000012065 6 1 0.000031929 0.000004866 -0.000018304 7 6 -0.000008909 0.000031228 -0.000027771 8 1 -0.000000463 0.000000334 0.000005044 9 1 -0.000003856 -0.000001680 0.000001588 10 6 0.000038314 -0.000034609 -0.000049443 11 1 0.000002377 -0.000002848 -0.000003208 12 1 -0.000002247 -0.000006246 0.000004942 13 1 0.000010455 0.000003838 0.000034862 14 1 0.000008242 0.000007795 0.000019971 15 6 -0.000067671 0.000040086 0.000015468 16 1 0.000010839 -0.000011728 -0.000008260 17 6 0.000019565 0.000007466 -0.000036186 18 1 0.000014762 0.000016165 0.000011158 19 8 0.000067796 -0.000009136 0.000013855 20 8 0.000089755 -0.000093975 0.000029586 21 6 -0.000096136 0.000088734 0.000009252 22 1 -0.000007556 0.000000330 -0.000037043 23 1 0.000015159 -0.000010563 -0.000015793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097089 RMS 0.000037184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078040 RMS 0.000016395 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 6 7 8 9 10 DE= -1.40D-06 DEPred=-1.18D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 3.2693D+00 3.7067D-02 Trust test= 1.19D+00 RLast= 1.24D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00434 0.00480 0.00646 0.00810 0.01133 Eigenvalues --- 0.01449 0.02088 0.02800 0.03304 0.03698 Eigenvalues --- 0.04109 0.04523 0.04678 0.04981 0.05038 Eigenvalues --- 0.05065 0.05165 0.05629 0.06947 0.07279 Eigenvalues --- 0.07640 0.07742 0.07969 0.08122 0.08518 Eigenvalues --- 0.08654 0.08826 0.09146 0.09895 0.10390 Eigenvalues --- 0.11103 0.11859 0.12380 0.15489 0.16002 Eigenvalues --- 0.16845 0.18480 0.21442 0.25149 0.25692 Eigenvalues --- 0.27109 0.27435 0.27746 0.29165 0.30064 Eigenvalues --- 0.30701 0.31208 0.31460 0.31548 0.31566 Eigenvalues --- 0.31579 0.31582 0.31582 0.31583 0.31626 Eigenvalues --- 0.31822 0.34639 0.36415 0.37391 0.37551 Eigenvalues --- 0.38423 0.50079 0.66629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.18901902D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21774 -0.19010 -0.03122 0.00357 Iteration 1 RMS(Cart)= 0.00070138 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 0.00003 -0.00008 0.00010 0.00001 2.86170 R2 2.53494 -0.00006 0.00010 -0.00009 0.00001 2.53495 R3 2.03758 -0.00003 0.00000 -0.00008 -0.00008 2.03749 R4 2.93738 0.00001 -0.00004 0.00004 0.00000 2.93738 R5 2.09219 0.00000 -0.00004 0.00001 -0.00002 2.09216 R6 2.93535 0.00001 -0.00010 0.00012 0.00002 2.93537 R7 2.86175 0.00001 -0.00008 0.00003 -0.00005 2.86170 R8 2.93724 0.00005 -0.00004 0.00030 0.00027 2.93751 R9 2.09219 0.00000 -0.00001 0.00001 0.00000 2.09219 R10 2.93542 -0.00001 -0.00012 -0.00010 -0.00022 2.93519 R11 2.03757 -0.00003 -0.00001 -0.00008 -0.00009 2.03749 R12 2.08389 0.00000 0.00002 -0.00001 0.00002 2.08390 R13 2.08712 0.00000 0.00000 0.00000 0.00000 2.08711 R14 2.92262 -0.00005 0.00009 -0.00007 0.00002 2.92264 R15 2.08391 0.00000 0.00002 0.00000 0.00002 2.08393 R16 2.08713 0.00000 -0.00001 -0.00002 -0.00003 2.08710 R17 2.09012 0.00000 0.00007 0.00000 0.00007 2.09019 R18 2.94543 0.00001 0.00016 0.00010 0.00026 2.94569 R19 2.72907 -0.00004 -0.00004 -0.00013 -0.00018 2.72889 R20 2.09013 0.00001 0.00001 0.00004 0.00005 2.09018 R21 2.72876 0.00003 -0.00006 0.00002 -0.00004 2.72871 R22 2.72124 -0.00003 0.00010 -0.00014 -0.00004 2.72120 R23 2.72067 0.00008 -0.00007 0.00026 0.00019 2.72086 R24 2.07546 -0.00004 -0.00001 -0.00012 -0.00012 2.07533 R25 2.07692 -0.00001 -0.00004 -0.00006 -0.00010 2.07682 A1 2.00112 0.00000 -0.00001 -0.00003 -0.00004 2.00108 A2 2.07720 -0.00001 0.00011 -0.00004 0.00006 2.07727 A3 2.20486 0.00001 -0.00010 0.00007 -0.00002 2.20484 A4 1.87256 -0.00002 0.00004 -0.00032 -0.00028 1.87228 A5 1.95860 0.00000 -0.00001 -0.00001 -0.00001 1.95859 A6 1.90090 0.00003 0.00003 0.00051 0.00054 1.90144 A7 1.94956 0.00000 0.00004 0.00009 0.00013 1.94968 A8 1.85046 0.00001 -0.00002 -0.00006 -0.00008 1.85037 A9 1.92752 -0.00002 -0.00007 -0.00021 -0.00028 1.92724 A10 1.87259 -0.00002 -0.00002 0.00001 -0.00001 1.87259 A11 1.95859 0.00000 -0.00005 -0.00003 -0.00008 1.95852 A12 1.90082 0.00002 0.00015 0.00018 0.00033 1.90115 A13 1.94944 0.00001 -0.00003 0.00018 0.00015 1.94959 A14 1.85053 0.00000 -0.00009 -0.00007 -0.00015 1.85038 A15 1.92762 -0.00002 0.00003 -0.00027 -0.00023 1.92738 A16 2.00111 0.00000 -0.00001 -0.00003 -0.00004 2.00107 A17 2.20485 0.00001 -0.00011 0.00010 -0.00001 2.20484 A18 2.07723 -0.00002 0.00012 -0.00006 0.00005 2.07728 A19 1.92609 0.00000 0.00001 0.00007 0.00008 1.92617 A20 1.90659 0.00000 0.00001 -0.00001 0.00000 1.90659 A21 1.91815 0.00000 0.00000 -0.00010 -0.00009 1.91805 A22 1.85317 0.00000 -0.00004 0.00003 -0.00001 1.85316 A23 1.93430 0.00000 0.00000 0.00003 0.00003 1.93433 A24 1.92451 0.00000 0.00001 -0.00002 0.00000 1.92451 A25 1.91820 -0.00001 -0.00004 0.00001 -0.00003 1.91817 A26 1.92597 0.00001 -0.00002 0.00005 0.00004 1.92601 A27 1.90665 0.00000 0.00000 0.00003 0.00004 1.90669 A28 1.93428 0.00000 0.00002 -0.00007 -0.00005 1.93423 A29 1.92455 0.00000 0.00005 -0.00004 0.00001 1.92456 A30 1.85315 0.00000 -0.00002 0.00001 -0.00001 1.85314 A31 1.95563 0.00001 -0.00003 0.00007 0.00004 1.95567 A32 1.91424 0.00000 -0.00001 -0.00009 -0.00009 1.91415 A33 1.94861 -0.00001 0.00027 0.00026 0.00053 1.94914 A34 1.99435 -0.00001 -0.00003 -0.00016 -0.00020 1.99415 A35 1.81340 0.00000 -0.00001 -0.00001 -0.00002 1.81338 A36 1.83200 0.00001 -0.00019 -0.00005 -0.00024 1.83176 A37 1.91432 -0.00002 -0.00003 -0.00002 -0.00006 1.91426 A38 1.95533 0.00002 -0.00009 0.00013 0.00005 1.95537 A39 1.94907 0.00000 0.00018 0.00015 0.00034 1.94941 A40 1.99428 0.00000 -0.00008 -0.00016 -0.00024 1.99404 A41 1.83183 0.00001 0.00000 -0.00003 -0.00003 1.83180 A42 1.81344 -0.00001 0.00004 -0.00008 -0.00004 1.81340 A43 1.90045 0.00000 -0.00003 -0.00025 -0.00029 1.90017 A44 1.90065 -0.00006 -0.00007 -0.00034 -0.00041 1.90024 A45 1.85516 0.00002 -0.00024 -0.00015 -0.00039 1.85477 A46 1.87277 -0.00002 -0.00001 -0.00008 -0.00009 1.87267 A47 1.91498 0.00001 0.00025 0.00016 0.00041 1.91539 A48 1.87267 -0.00001 0.00000 0.00002 0.00002 1.87269 A49 1.91556 -0.00001 0.00007 -0.00008 -0.00001 1.91555 A50 2.02480 0.00001 -0.00009 0.00011 0.00002 2.02481 D1 -1.00575 -0.00003 0.00008 -0.00134 -0.00126 -1.00701 D2 3.12967 -0.00002 0.00002 -0.00123 -0.00122 3.12845 D3 0.98996 -0.00002 0.00009 -0.00132 -0.00123 0.98873 D4 2.13537 -0.00001 -0.00014 0.00089 0.00076 2.13613 D5 -0.01239 0.00000 -0.00021 0.00100 0.00080 -0.01160 D6 -2.15210 0.00000 -0.00013 0.00091 0.00078 -2.15132 D7 -0.00053 0.00001 -0.00012 0.00160 0.00148 0.00095 D8 -3.14124 0.00001 -0.00001 -0.00069 -0.00071 3.14124 D9 3.14157 -0.00001 0.00012 -0.00083 -0.00070 3.14087 D10 0.00086 -0.00001 0.00022 -0.00312 -0.00289 -0.00203 D11 3.09406 0.00001 -0.00003 0.00005 0.00002 3.09408 D12 -1.15797 0.00001 -0.00007 0.00012 0.00006 -1.15791 D13 0.95562 0.00001 -0.00004 0.00003 -0.00001 0.95562 D14 -1.03579 0.00000 0.00001 -0.00012 -0.00011 -1.03589 D15 0.99537 0.00000 -0.00003 -0.00005 -0.00007 0.99530 D16 3.10896 0.00001 0.00000 -0.00014 -0.00013 3.10883 D17 1.06477 -0.00001 -0.00007 -0.00036 -0.00042 1.06435 D18 3.09593 -0.00001 -0.00010 -0.00028 -0.00039 3.09555 D19 -1.07367 -0.00001 -0.00007 -0.00037 -0.00045 -1.07411 D20 -0.93828 0.00002 -0.00013 0.00007 -0.00006 -0.93834 D21 3.11099 0.00002 0.00007 0.00019 0.00026 3.11126 D22 1.08489 0.00002 -0.00004 0.00011 0.00007 1.08495 D23 1.07177 0.00001 -0.00008 -0.00009 -0.00017 1.07160 D24 -1.16214 0.00001 0.00012 0.00003 0.00015 -1.16199 D25 3.09495 0.00001 0.00001 -0.00006 -0.00005 3.09490 D26 -3.09659 0.00000 -0.00009 -0.00013 -0.00022 -3.09681 D27 0.95269 0.00000 0.00011 -0.00001 0.00010 0.95279 D28 -1.07342 0.00001 0.00000 -0.00010 -0.00010 -1.07351 D29 1.00636 0.00001 0.00012 -0.00096 -0.00084 1.00553 D30 -2.13604 0.00001 0.00003 0.00115 0.00118 -2.13486 D31 -3.12919 0.00001 0.00004 -0.00074 -0.00070 -3.12989 D32 0.01159 0.00001 -0.00005 0.00137 0.00131 0.01291 D33 -0.98942 0.00000 0.00015 -0.00097 -0.00082 -0.99024 D34 2.15136 0.00000 0.00006 0.00114 0.00120 2.15256 D35 -0.95498 -0.00001 -0.00007 -0.00031 -0.00038 -0.95536 D36 -3.09335 -0.00001 -0.00006 -0.00027 -0.00033 -3.09368 D37 1.15873 -0.00001 -0.00003 -0.00033 -0.00036 1.15837 D38 -3.10825 -0.00001 0.00002 -0.00039 -0.00037 -3.10862 D39 1.03656 -0.00001 0.00003 -0.00035 -0.00032 1.03624 D40 -0.99454 -0.00001 0.00006 -0.00041 -0.00035 -0.99489 D41 1.07427 0.00001 0.00005 -0.00013 -0.00008 1.07420 D42 -1.06410 0.00001 0.00006 -0.00008 -0.00002 -1.06413 D43 -3.09520 0.00001 0.00009 -0.00015 -0.00006 -3.09526 D44 -3.10993 -0.00001 -0.00026 -0.00049 -0.00075 -3.11069 D45 0.93908 -0.00001 -0.00019 -0.00026 -0.00045 0.93863 D46 -1.08398 -0.00001 -0.00012 -0.00030 -0.00041 -1.08440 D47 1.16316 -0.00001 -0.00027 -0.00056 -0.00083 1.16233 D48 -1.07102 0.00000 -0.00020 -0.00033 -0.00053 -1.07154 D49 -3.09408 -0.00001 -0.00013 -0.00036 -0.00049 -3.09457 D50 -0.95163 -0.00001 -0.00020 -0.00058 -0.00078 -0.95241 D51 3.09738 0.00000 -0.00013 -0.00035 -0.00048 3.09690 D52 1.07432 -0.00001 -0.00006 -0.00039 -0.00044 1.07388 D53 -0.00052 0.00000 0.00005 0.00048 0.00053 0.00001 D54 2.13294 0.00000 0.00002 0.00051 0.00053 2.13346 D55 -2.10344 0.00000 0.00004 0.00045 0.00049 -2.10295 D56 -2.13410 0.00000 0.00004 0.00044 0.00047 -2.13362 D57 -0.00064 0.00000 0.00001 0.00047 0.00047 -0.00017 D58 2.04617 0.00000 0.00003 0.00042 0.00044 2.04661 D59 2.10227 0.00000 0.00008 0.00039 0.00046 2.10273 D60 -2.04746 0.00000 0.00005 0.00042 0.00046 -2.04700 D61 -0.00065 0.00000 0.00007 0.00036 0.00043 -0.00022 D62 -0.00063 0.00000 0.00019 0.00045 0.00064 0.00001 D63 2.21147 0.00001 -0.00002 0.00049 0.00047 2.21194 D64 -2.09680 0.00001 -0.00001 0.00030 0.00029 -2.09651 D65 -2.21313 -0.00001 0.00026 0.00056 0.00082 -2.21231 D66 -0.00103 0.00001 0.00005 0.00060 0.00065 -0.00038 D67 1.97388 0.00000 0.00006 0.00041 0.00046 1.97435 D68 2.09506 -0.00001 0.00040 0.00068 0.00108 2.09614 D69 -1.97603 0.00000 0.00019 0.00072 0.00092 -1.97511 D70 -0.00111 0.00000 0.00020 0.00053 0.00073 -0.00038 D71 1.81553 -0.00002 -0.00079 -0.00145 -0.00224 1.81330 D72 -2.35667 -0.00001 -0.00068 -0.00124 -0.00192 -2.35859 D73 -0.25716 -0.00002 -0.00081 -0.00145 -0.00226 -0.25942 D74 -1.81384 0.00001 0.00044 0.00048 0.00092 -1.81292 D75 0.25909 0.00000 0.00049 0.00052 0.00101 0.26010 D76 2.35846 0.00000 0.00042 0.00029 0.00071 2.35917 D77 0.42333 0.00003 0.00113 0.00184 0.00297 0.42630 D78 2.42259 0.00002 0.00101 0.00174 0.00276 2.42535 D79 -1.64677 0.00002 0.00105 0.00193 0.00298 -1.64379 D80 -0.42417 -0.00001 -0.00097 -0.00144 -0.00242 -0.42658 D81 -2.42349 0.00000 -0.00085 -0.00128 -0.00213 -2.42562 D82 1.64555 0.00000 -0.00078 -0.00138 -0.00216 1.64340 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004795 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-3.496244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582002 -0.623403 0.581961 2 6 0 -2.083095 -0.720032 0.389128 3 6 0 -3.051862 1.689179 0.184115 4 6 0 -4.080821 0.617415 0.477044 5 1 0 -4.142053 -1.521803 0.786232 6 1 0 -5.116138 0.900407 0.579669 7 6 0 -1.759922 -0.137665 -1.015349 8 1 0 -0.671060 -0.138608 -1.189838 9 1 0 -2.196307 -0.792694 -1.790152 10 6 0 -2.335139 1.292811 -1.137080 11 1 0 -1.537843 2.017175 -1.373126 12 1 0 -3.055927 1.345575 -1.972232 13 1 0 -3.504752 2.697267 0.117704 14 1 0 -1.713141 -1.757914 0.497122 15 6 0 -1.961455 1.656413 1.289776 16 1 0 -1.197298 2.442471 1.142834 17 6 0 -1.381706 0.214654 1.412484 18 1 0 -0.279574 0.160217 1.336686 19 8 0 -2.513273 1.948185 2.591966 20 8 0 -1.655863 -0.182628 2.773389 21 6 0 -2.626168 0.720328 3.335751 22 1 0 -2.314623 0.933479 4.367056 23 1 0 -3.635795 0.303749 3.213573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.405694 2.604772 0.000000 4 C 1.341438 2.405702 1.514345 0.000000 5 H 1.078196 2.244958 3.444048 2.162313 0.000000 6 H 2.162308 3.444050 2.244963 1.078192 2.618895 7 C 2.471299 1.554397 2.538737 2.860761 3.291821 8 H 3.442075 2.196595 3.301026 3.869953 4.226805 9 H 2.752404 2.183429 3.284723 3.268023 3.309877 10 C 2.860358 2.538578 1.554464 2.471631 3.858254 11 H 3.869574 3.300779 2.196551 3.442266 4.895825 12 H 3.267649 3.284685 2.183555 2.753103 4.124397 13 H 3.353857 3.711161 1.107141 2.187868 4.318986 14 H 2.187911 1.107126 3.711145 3.353878 2.457427 15 C 2.885262 2.544298 1.553237 2.496350 3.887109 16 H 3.924408 3.369590 2.219459 3.476897 4.951184 17 C 2.496680 1.553332 2.544118 2.884872 3.320691 18 H 3.477025 2.219322 3.369232 3.923964 4.248640 19 O 3.434439 3.486679 2.480909 2.949755 4.237265 20 O 2.950703 2.481134 3.486662 3.434194 3.453016 21 C 3.209765 3.324477 3.324559 3.209177 3.718212 22 H 4.284517 4.314118 4.314116 4.283871 4.710649 23 H 2.790679 3.381788 3.382012 2.790166 3.079110 6 7 8 9 10 6 H 0.000000 7 C 3.858220 0.000000 8 H 4.895858 1.102754 0.000000 9 H 4.124082 1.104453 1.764819 0.000000 10 C 3.291681 1.546594 2.195655 2.189774 0.000000 11 H 4.226674 2.195599 2.330731 2.915965 1.102770 12 H 3.309810 2.189807 2.915910 2.311773 1.104444 13 H 2.457374 3.516402 4.216831 4.187096 2.216974 14 H 4.319013 2.216973 2.560063 2.529174 3.516308 15 C 3.320816 2.927957 3.322004 3.941984 2.482232 16 H 4.248814 3.410484 3.518559 4.479590 2.795426 17 C 3.887135 2.482247 2.720642 3.454736 2.927752 18 H 4.951092 2.795037 2.574079 3.789330 3.409932 19 O 3.452838 4.234505 4.695796 5.178402 3.790387 20 O 4.237791 3.790434 4.083986 4.635749 4.234396 21 C 3.718651 4.518695 5.004116 5.361800 4.518700 22 H 4.711039 5.515916 5.893195 6.395693 5.515892 23 H 3.079751 4.647314 5.326853 5.320862 4.647379 11 12 13 14 15 11 H 0.000000 12 H 1.764809 0.000000 13 H 2.560045 2.529100 0.000000 14 H 4.216617 4.187174 4.816894 0.000000 15 C 2.720413 3.454734 2.199749 3.513914 0.000000 16 H 2.574277 3.789633 2.537746 4.280920 1.106082 17 C 3.321609 3.941865 3.513851 2.199718 1.558793 18 H 3.517757 4.479079 4.280691 2.537560 2.251561 19 O 4.083893 4.635679 2.768778 4.331714 1.444068 20 O 4.695386 5.178465 4.331841 2.768790 2.382555 21 C 5.003977 5.361931 3.877631 3.877256 2.346084 22 H 5.893003 6.395774 4.752299 4.752028 3.180725 23 H 5.326823 5.321111 3.915419 3.914864 2.886885 16 17 18 19 20 16 H 0.000000 17 C 2.251641 0.000000 18 H 2.467485 1.106076 0.000000 19 O 2.018934 2.382593 3.124415 0.000000 20 O 3.124123 1.443973 2.018869 2.304003 0.000000 21 C 3.133103 2.345922 3.133128 1.439997 1.439817 22 H 3.731097 3.180651 3.731288 2.054272 2.054127 23 H 3.848164 2.886655 3.848055 2.085814 2.085774 21 22 23 21 C 0.000000 22 H 1.098219 0.000000 23 H 1.099005 1.863486 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 0.601131 0.670486 1.469907 2 6 0 0.724106 1.302345 0.099186 3 6 0 0.723955 -1.302428 0.098817 4 6 0 0.600381 -0.670952 1.469659 5 1 0 0.522645 1.309101 2.335076 6 1 0 0.522940 -1.309794 2.334749 7 6 0 2.040250 0.773367 -0.536500 8 1 0 2.156433 1.165614 -1.560565 9 1 0 2.901783 1.155804 0.039104 10 6 0 2.040165 -0.773227 -0.536711 11 1 0 2.156136 -1.165117 -1.560955 12 1 0 2.901760 -1.155969 0.038580 13 1 0 0.707151 -2.408502 0.144409 14 1 0 0.707122 2.408392 0.144991 15 6 0 -0.427785 -0.779360 -0.802540 16 1 0 -0.405075 -1.233620 -1.810780 17 6 0 -0.427715 0.779433 -0.802320 18 1 0 -0.404577 1.233864 -1.810468 19 8 0 -1.722729 -1.151965 -0.283294 20 8 0 -1.722726 1.152037 -0.283503 21 6 0 -2.325624 0.000206 0.335262 22 1 0 -3.388612 0.000199 0.059322 23 1 0 -2.107250 0.000227 1.412353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269349 1.1689601 1.0615539 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 388.0187932644 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: "H:\y3com\exercise (2)\E2endoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 -0.000098 0.000083 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.114057194666 A.U. after 9 cycles NFock= 8 Conv=0.35D-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 -0.000031361 0.000095753 0.000139794 2 6 -0.000007090 -0.000008659 0.000015978 3 6 -0.000014941 0.000016920 0.000010826 4 6 -0.000001782 -0.000120152 -0.000152394 5 1 0.000014205 -0.000006827 -0.000043215 6 1 0.000017580 0.000020942 0.000034624 7 6 -0.000009543 0.000035989 -0.000033651 8 1 -0.000006623 0.000001382 0.000008215 9 1 -0.000002266 -0.000002553 -0.000001128 10 6 0.000020894 -0.000015968 -0.000008911 11 1 -0.000009039 -0.000003181 0.000005803 12 1 -0.000008546 -0.000004346 0.000008747 13 1 0.000005890 0.000006534 0.000006364 14 1 0.000004464 -0.000007334 0.000004655 15 6 0.000030620 -0.000024225 0.000016858 16 1 -0.000008424 -0.000012407 -0.000001936 17 6 0.000025821 0.000042293 -0.000072578 18 1 0.000000022 0.000000555 0.000007184 19 8 -0.000008175 0.000001447 0.000023393 20 8 0.000029019 -0.000080297 0.000016547 21 6 -0.000037695 0.000064746 0.000045384 22 1 0.000004215 0.000003249 -0.000014510 23 1 -0.000007246 -0.000003861 -0.000016050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152394 RMS 0.000038557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066854 RMS 0.000012794 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 6 7 8 9 10 11 DE= -1.83D-07 DEPred=-3.50D-07 R= 5.24D-01 Trust test= 5.24D-01 RLast= 9.72D-03 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00518 0.00609 0.00808 0.01434 Eigenvalues --- 0.01833 0.02082 0.02782 0.03299 0.03706 Eigenvalues --- 0.04098 0.04514 0.04663 0.04945 0.05025 Eigenvalues --- 0.05056 0.05170 0.05633 0.06938 0.07290 Eigenvalues --- 0.07603 0.07767 0.07969 0.08122 0.08391 Eigenvalues --- 0.08565 0.08681 0.09112 0.09917 0.10394 Eigenvalues --- 0.11095 0.11865 0.12362 0.15568 0.16000 Eigenvalues --- 0.16858 0.18480 0.21012 0.25131 0.25776 Eigenvalues --- 0.27243 0.27446 0.27719 0.29138 0.29898 Eigenvalues --- 0.30678 0.31045 0.31460 0.31547 0.31564 Eigenvalues --- 0.31578 0.31582 0.31582 0.31588 0.31625 Eigenvalues --- 0.32019 0.34975 0.36525 0.37384 0.37507 Eigenvalues --- 0.38407 0.50324 0.65777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.75516203D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59465 0.63053 -0.25171 0.01760 0.00893 Iteration 1 RMS(Cart)= 0.00019618 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00001 -0.00006 0.00008 0.00002 2.86172 R2 2.53495 -0.00007 0.00000 -0.00004 -0.00005 2.53491 R3 2.03749 -0.00001 0.00001 -0.00005 -0.00004 2.03745 R4 2.93738 0.00002 -0.00003 0.00013 0.00010 2.93749 R5 2.09216 0.00001 -0.00003 0.00004 0.00000 2.09217 R6 2.93537 -0.00001 -0.00011 0.00005 -0.00006 2.93531 R7 2.86170 0.00001 -0.00004 0.00005 0.00001 2.86171 R8 2.93751 -0.00001 -0.00015 0.00016 0.00002 2.93753 R9 2.09219 0.00000 -0.00003 0.00002 0.00000 2.09219 R10 2.93519 0.00002 0.00000 0.00005 0.00005 2.93524 R11 2.03749 -0.00001 0.00001 -0.00005 -0.00004 2.03745 R12 2.08390 -0.00001 0.00002 -0.00004 -0.00002 2.08389 R13 2.08711 0.00000 0.00002 -0.00002 0.00000 2.08711 R14 2.92264 -0.00003 0.00010 -0.00014 -0.00004 2.92260 R15 2.08393 -0.00001 0.00002 -0.00004 -0.00002 2.08391 R16 2.08710 0.00000 0.00002 -0.00003 -0.00001 2.08709 R17 2.09019 -0.00001 0.00004 -0.00005 -0.00002 2.09018 R18 2.94569 -0.00002 -0.00004 0.00003 -0.00001 2.94568 R19 2.72889 0.00002 0.00005 -0.00008 -0.00003 2.72886 R20 2.09018 0.00000 0.00000 0.00001 0.00001 2.09019 R21 2.72871 0.00005 0.00003 0.00003 0.00006 2.72878 R22 2.72120 -0.00002 0.00014 -0.00021 -0.00007 2.72113 R23 2.72086 0.00007 -0.00007 0.00023 0.00015 2.72101 R24 2.07533 -0.00001 0.00004 -0.00009 -0.00006 2.07528 R25 2.07682 0.00001 0.00004 -0.00005 -0.00001 2.07681 A1 2.00108 0.00000 0.00000 0.00000 -0.00001 2.00107 A2 2.07727 -0.00002 0.00005 -0.00013 -0.00008 2.07718 A3 2.20484 0.00002 -0.00004 0.00014 0.00009 2.20493 A4 1.87228 -0.00001 0.00014 -0.00008 0.00005 1.87233 A5 1.95859 0.00000 0.00001 -0.00001 0.00000 1.95859 A6 1.90144 0.00000 -0.00015 0.00013 -0.00002 1.90142 A7 1.94968 0.00000 -0.00001 0.00007 0.00006 1.94974 A8 1.85037 0.00001 0.00003 -0.00004 -0.00001 1.85037 A9 1.92724 -0.00001 -0.00001 -0.00007 -0.00009 1.92716 A10 1.87259 -0.00001 -0.00003 -0.00021 -0.00025 1.87234 A11 1.95852 0.00001 0.00001 0.00002 0.00003 1.95854 A12 1.90115 0.00000 0.00004 0.00025 0.00029 1.90144 A13 1.94959 0.00000 -0.00006 0.00016 0.00009 1.94968 A14 1.85038 0.00001 0.00000 -0.00003 -0.00003 1.85035 A15 1.92738 0.00000 0.00005 -0.00018 -0.00013 1.92725 A16 2.00107 0.00001 0.00000 0.00000 0.00000 2.00107 A17 2.20484 0.00002 -0.00005 0.00015 0.00010 2.20493 A18 2.07728 -0.00002 0.00005 -0.00015 -0.00010 2.07718 A19 1.92617 0.00000 -0.00006 0.00000 -0.00006 1.92611 A20 1.90659 0.00000 -0.00002 0.00003 0.00001 1.90660 A21 1.91805 0.00000 0.00002 0.00003 0.00006 1.91811 A22 1.85316 0.00000 -0.00002 0.00003 0.00001 1.85317 A23 1.93433 0.00000 0.00002 -0.00006 -0.00004 1.93429 A24 1.92451 0.00000 0.00004 -0.00002 0.00002 1.92453 A25 1.91817 0.00000 -0.00005 -0.00002 -0.00008 1.91810 A26 1.92601 0.00000 -0.00004 0.00010 0.00006 1.92607 A27 1.90669 -0.00001 -0.00004 -0.00002 -0.00007 1.90662 A28 1.93423 0.00000 0.00008 -0.00002 0.00006 1.93429 A29 1.92456 0.00000 0.00006 -0.00008 -0.00002 1.92454 A30 1.85314 0.00000 0.00001 0.00004 0.00005 1.85319 A31 1.95567 0.00000 -0.00003 -0.00002 -0.00005 1.95562 A32 1.91415 -0.00001 0.00004 0.00002 0.00006 1.91421 A33 1.94914 -0.00001 -0.00005 0.00016 0.00011 1.94925 A34 1.99415 0.00000 0.00001 -0.00012 -0.00011 1.99404 A35 1.81338 0.00000 0.00008 -0.00010 -0.00001 1.81336 A36 1.83176 0.00001 -0.00006 0.00007 0.00001 1.83178 A37 1.91426 0.00000 -0.00003 -0.00004 -0.00007 1.91419 A38 1.95537 0.00001 -0.00008 0.00021 0.00013 1.95550 A39 1.94941 -0.00001 -0.00004 -0.00003 -0.00007 1.94934 A40 1.99404 0.00000 -0.00001 0.00002 0.00002 1.99406 A41 1.83180 0.00000 0.00009 -0.00011 -0.00002 1.83178 A42 1.81340 0.00000 0.00008 -0.00008 0.00000 1.81340 A43 1.90017 0.00000 0.00010 -0.00016 -0.00007 1.90010 A44 1.90024 -0.00002 0.00003 -0.00015 -0.00013 1.90011 A45 1.85477 0.00000 0.00000 -0.00005 -0.00005 1.85472 A46 1.87267 0.00000 0.00000 0.00000 -0.00001 1.87266 A47 1.91539 -0.00001 0.00004 0.00002 0.00005 1.91544 A48 1.87269 0.00000 -0.00006 0.00005 -0.00001 1.87268 A49 1.91555 -0.00001 0.00011 -0.00022 -0.00011 1.91544 A50 2.02481 0.00001 -0.00008 0.00019 0.00011 2.02492 D1 -1.00701 0.00002 0.00057 0.00020 0.00078 -1.00624 D2 3.12845 0.00002 0.00049 0.00018 0.00067 3.12912 D3 0.98873 0.00002 0.00061 0.00018 0.00079 0.98951 D4 2.13613 -0.00001 -0.00035 -0.00066 -0.00101 2.13512 D5 -0.01160 -0.00001 -0.00043 -0.00069 -0.00112 -0.01272 D6 -2.15132 -0.00001 -0.00032 -0.00069 -0.00100 -2.15232 D7 0.00095 -0.00003 -0.00076 -0.00042 -0.00117 -0.00022 D8 3.14124 0.00001 0.00042 0.00032 0.00074 -3.14121 D9 3.14087 0.00000 0.00025 0.00053 0.00077 -3.14155 D10 -0.00203 0.00004 0.00142 0.00126 0.00268 0.00065 D11 3.09408 0.00000 0.00001 0.00001 0.00002 3.09411 D12 -1.15791 0.00000 -0.00005 0.00005 0.00001 -1.15790 D13 0.95562 0.00000 0.00001 0.00006 0.00007 0.95569 D14 -1.03589 0.00000 0.00011 -0.00001 0.00010 -1.03580 D15 0.99530 0.00000 0.00005 0.00004 0.00008 0.99538 D16 3.10883 0.00000 0.00010 0.00004 0.00015 3.10897 D17 1.06435 0.00000 0.00010 -0.00008 0.00002 1.06437 D18 3.09555 0.00000 0.00004 -0.00004 0.00001 3.09555 D19 -1.07411 0.00000 0.00010 -0.00003 0.00007 -1.07405 D20 -0.93834 0.00001 -0.00007 0.00011 0.00004 -0.93830 D21 3.11126 0.00000 0.00002 -0.00005 -0.00003 3.11123 D22 1.08495 0.00000 0.00000 -0.00007 -0.00007 1.08489 D23 1.07160 0.00000 0.00003 0.00006 0.00009 1.07169 D24 -1.16199 -0.00001 0.00013 -0.00010 0.00002 -1.16196 D25 3.09490 0.00000 0.00010 -0.00012 -0.00002 3.09488 D26 -3.09681 0.00001 0.00003 0.00008 0.00011 -3.09671 D27 0.95279 0.00000 0.00012 -0.00008 0.00004 0.95283 D28 -1.07351 0.00000 0.00010 -0.00010 0.00000 -1.07352 D29 1.00553 0.00003 0.00054 0.00041 0.00095 1.00648 D30 -2.13486 0.00000 -0.00054 -0.00027 -0.00081 -2.13567 D31 -3.12989 0.00002 0.00044 0.00047 0.00092 -3.12897 D32 0.01291 -0.00001 -0.00064 -0.00021 -0.00085 0.01206 D33 -0.99024 0.00002 0.00054 0.00044 0.00097 -0.98927 D34 2.15256 -0.00001 -0.00054 -0.00025 -0.00079 2.15177 D35 -0.95536 0.00000 0.00005 -0.00014 -0.00008 -0.95544 D36 -3.09368 0.00000 0.00003 -0.00017 -0.00014 -3.09382 D37 1.15837 0.00000 0.00007 -0.00026 -0.00019 1.15818 D38 -3.10862 0.00000 0.00011 -0.00012 -0.00001 -3.10863 D39 1.03624 0.00000 0.00008 -0.00015 -0.00007 1.03617 D40 -0.99489 0.00000 0.00012 -0.00024 -0.00012 -0.99501 D41 1.07420 0.00000 0.00009 0.00003 0.00012 1.07432 D42 -1.06413 0.00000 0.00006 0.00000 0.00006 -1.06407 D43 -3.09526 0.00000 0.00010 -0.00009 0.00001 -3.09525 D44 -3.11069 -0.00001 0.00002 -0.00029 -0.00027 -3.11095 D45 0.93863 0.00000 0.00000 -0.00013 -0.00013 0.93850 D46 -1.08440 -0.00001 0.00008 -0.00032 -0.00024 -1.08464 D47 1.16233 0.00000 0.00004 -0.00014 -0.00010 1.16223 D48 -1.07154 0.00001 0.00002 0.00002 0.00004 -1.07151 D49 -3.09457 0.00000 0.00010 -0.00018 -0.00008 -3.09465 D50 -0.95241 0.00000 0.00009 -0.00021 -0.00012 -0.95254 D51 3.09690 0.00000 0.00007 -0.00005 0.00001 3.09691 D52 1.07388 0.00000 0.00015 -0.00025 -0.00010 1.07378 D53 0.00001 -0.00001 -0.00018 -0.00003 -0.00022 -0.00021 D54 2.13346 0.00000 -0.00022 0.00007 -0.00016 2.13331 D55 -2.10295 0.00000 -0.00013 0.00006 -0.00007 -2.10302 D56 -2.13362 0.00000 -0.00014 -0.00001 -0.00015 -2.13378 D57 -0.00017 0.00000 -0.00019 0.00009 -0.00010 -0.00027 D58 2.04661 0.00001 -0.00009 0.00008 -0.00001 2.04659 D59 2.10273 0.00000 -0.00016 0.00000 -0.00016 2.10258 D60 -2.04700 0.00000 -0.00020 0.00010 -0.00010 -2.04710 D61 -0.00022 0.00000 -0.00011 0.00010 -0.00001 -0.00024 D62 0.00001 -0.00001 -0.00011 -0.00006 -0.00017 -0.00016 D63 2.21194 0.00000 -0.00025 0.00021 -0.00004 2.21190 D64 -2.09651 0.00000 -0.00010 0.00005 -0.00005 -2.09656 D65 -2.21231 -0.00001 -0.00011 0.00004 -0.00007 -2.21238 D66 -0.00038 0.00000 -0.00025 0.00031 0.00006 -0.00032 D67 1.97435 0.00001 -0.00010 0.00016 0.00006 1.97441 D68 2.09614 -0.00001 -0.00018 0.00017 -0.00001 2.09613 D69 -1.97511 0.00000 -0.00032 0.00044 0.00012 -1.97499 D70 -0.00038 0.00000 -0.00017 0.00029 0.00012 -0.00026 D71 1.81330 -0.00001 0.00032 -0.00059 -0.00027 1.81302 D72 -2.35859 -0.00001 0.00031 -0.00059 -0.00028 -2.35888 D73 -0.25942 0.00000 0.00033 -0.00074 -0.00041 -0.25983 D74 -1.81292 0.00000 -0.00003 0.00035 0.00032 -1.81261 D75 0.26010 -0.00001 -0.00004 0.00022 0.00018 0.26028 D76 2.35917 0.00000 0.00004 0.00016 0.00019 2.35936 D77 0.42630 0.00000 -0.00036 0.00090 0.00054 0.42684 D78 2.42535 0.00000 -0.00044 0.00093 0.00050 2.42584 D79 -1.64379 0.00001 -0.00052 0.00118 0.00066 -1.64312 D80 -0.42658 0.00001 0.00027 -0.00071 -0.00044 -0.42702 D81 -2.42562 0.00001 0.00030 -0.00071 -0.00041 -2.42603 D82 1.64340 -0.00001 0.00037 -0.00084 -0.00046 1.64293 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.070131D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5545 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5532 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1028 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1045 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5466 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1028 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1044 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1061 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5588 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4441 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1061 -DE/DX = 0.0 ! ! R21 R(17,20) 1.444 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4398 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6533 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0187 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.328 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.2738 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.219 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.9442 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.7087 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0186 -DE/DX = 0.0 ! ! A9 A(14,2,17) 110.4229 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.2914 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.2147 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.928 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.7032 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0191 -DE/DX = 0.0 ! ! A15 A(13,3,15) 110.4309 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6527 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3278 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0194 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.3613 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2393 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.8964 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.1783 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8288 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.2662 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9031 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.3523 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.2451 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8235 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.2693 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.177 -DE/DX = 0.0 ! ! A31 A(3,15,16) 112.0519 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6726 -DE/DX = 0.0 ! ! A33 A(3,15,19) 111.6775 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.2564 -DE/DX = 0.0 ! ! A35 A(16,15,19) 103.8988 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9523 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6792 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.0345 -DE/DX = 0.0 ! ! A39 A(2,17,20) 111.6927 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.2502 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9545 -DE/DX = 0.0 ! ! A42 A(18,17,20) 103.9002 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.8715 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.8757 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2703 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2962 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7436 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.297 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.753 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0132 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.6975 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.247 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 56.6499 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.3911 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.6644 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -123.2615 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0546 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -180.0203 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -180.0416 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1165 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2779 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.3433 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7527 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.3523 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.0265 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.1226 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 60.9829 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 177.3617 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.5423 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -53.7631 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 178.2618 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.1633 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.3982 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -66.5769 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 177.3246 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.4342 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 54.5907 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -61.5078 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.6126 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.3184 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.3294 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.7396 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -56.7364 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 123.3326 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7379 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -177.2549 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.3698 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.1108 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.3722 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.0031 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.5471 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -60.9699 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -177.3453 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -178.2293 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 53.7793 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.1314 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 66.5965 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3949 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -177.3056 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -54.5693 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.4393 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 61.5286 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0006 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 122.2384 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.4899 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -122.2476 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0098 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 117.2619 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.4777 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -117.2844 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0128 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0008 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 126.7351 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -120.1213 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -126.7563 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.022 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 113.1217 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 120.1001 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -113.1655 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0219 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 103.8943 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -135.1373 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -14.8639 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -103.8729 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 14.9025 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 135.1706 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 24.4252 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 138.9622 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -94.1821 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -24.4414 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -138.9778 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 94.1597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582002 -0.623403 0.581961 2 6 0 -2.083095 -0.720032 0.389128 3 6 0 -3.051862 1.689179 0.184115 4 6 0 -4.080821 0.617415 0.477044 5 1 0 -4.142053 -1.521803 0.786232 6 1 0 -5.116138 0.900407 0.579669 7 6 0 -1.759922 -0.137665 -1.015349 8 1 0 -0.671060 -0.138608 -1.189838 9 1 0 -2.196307 -0.792694 -1.790152 10 6 0 -2.335139 1.292811 -1.137080 11 1 0 -1.537843 2.017175 -1.373126 12 1 0 -3.055927 1.345575 -1.972232 13 1 0 -3.504752 2.697267 0.117704 14 1 0 -1.713141 -1.757914 0.497122 15 6 0 -1.961455 1.656413 1.289776 16 1 0 -1.197298 2.442471 1.142834 17 6 0 -1.381706 0.214654 1.412484 18 1 0 -0.279574 0.160217 1.336686 19 8 0 -2.513273 1.948185 2.591966 20 8 0 -1.655863 -0.182628 2.773389 21 6 0 -2.626168 0.720328 3.335751 22 1 0 -2.314623 0.933479 4.367056 23 1 0 -3.635795 0.303749 3.213573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.405694 2.604772 0.000000 4 C 1.341438 2.405702 1.514345 0.000000 5 H 1.078196 2.244958 3.444048 2.162313 0.000000 6 H 2.162308 3.444050 2.244963 1.078192 2.618895 7 C 2.471299 1.554397 2.538737 2.860761 3.291821 8 H 3.442075 2.196595 3.301026 3.869953 4.226805 9 H 2.752404 2.183429 3.284723 3.268023 3.309877 10 C 2.860358 2.538578 1.554464 2.471631 3.858254 11 H 3.869574 3.300779 2.196551 3.442266 4.895825 12 H 3.267649 3.284685 2.183555 2.753103 4.124397 13 H 3.353857 3.711161 1.107141 2.187868 4.318986 14 H 2.187911 1.107126 3.711145 3.353878 2.457427 15 C 2.885262 2.544298 1.553237 2.496350 3.887109 16 H 3.924408 3.369590 2.219459 3.476897 4.951184 17 C 2.496680 1.553332 2.544118 2.884872 3.320691 18 H 3.477025 2.219322 3.369232 3.923964 4.248640 19 O 3.434439 3.486679 2.480909 2.949755 4.237265 20 O 2.950703 2.481134 3.486662 3.434194 3.453016 21 C 3.209765 3.324477 3.324559 3.209177 3.718212 22 H 4.284517 4.314118 4.314116 4.283871 4.710649 23 H 2.790679 3.381788 3.382012 2.790166 3.079110 6 7 8 9 10 6 H 0.000000 7 C 3.858220 0.000000 8 H 4.895858 1.102754 0.000000 9 H 4.124082 1.104453 1.764819 0.000000 10 C 3.291681 1.546594 2.195655 2.189774 0.000000 11 H 4.226674 2.195599 2.330731 2.915965 1.102770 12 H 3.309810 2.189807 2.915910 2.311773 1.104444 13 H 2.457374 3.516402 4.216831 4.187096 2.216974 14 H 4.319013 2.216973 2.560063 2.529174 3.516308 15 C 3.320816 2.927957 3.322004 3.941984 2.482232 16 H 4.248814 3.410484 3.518559 4.479590 2.795426 17 C 3.887135 2.482247 2.720642 3.454736 2.927752 18 H 4.951092 2.795037 2.574079 3.789330 3.409932 19 O 3.452838 4.234505 4.695796 5.178402 3.790387 20 O 4.237791 3.790434 4.083986 4.635749 4.234396 21 C 3.718651 4.518695 5.004116 5.361800 4.518700 22 H 4.711039 5.515916 5.893195 6.395693 5.515892 23 H 3.079751 4.647314 5.326853 5.320862 4.647379 11 12 13 14 15 11 H 0.000000 12 H 1.764809 0.000000 13 H 2.560045 2.529100 0.000000 14 H 4.216617 4.187174 4.816894 0.000000 15 C 2.720413 3.454734 2.199749 3.513914 0.000000 16 H 2.574277 3.789633 2.537746 4.280920 1.106082 17 C 3.321609 3.941865 3.513851 2.199718 1.558793 18 H 3.517757 4.479079 4.280691 2.537560 2.251561 19 O 4.083893 4.635679 2.768778 4.331714 1.444068 20 O 4.695386 5.178465 4.331841 2.768790 2.382555 21 C 5.003977 5.361931 3.877631 3.877256 2.346084 22 H 5.893003 6.395774 4.752299 4.752028 3.180725 23 H 5.326823 5.321111 3.915419 3.914864 2.886885 16 17 18 19 20 16 H 0.000000 17 C 2.251641 0.000000 18 H 2.467485 1.106076 0.000000 19 O 2.018934 2.382593 3.124415 0.000000 20 O 3.124123 1.443973 2.018869 2.304003 0.000000 21 C 3.133103 2.345922 3.133128 1.439997 1.439817 22 H 3.731097 3.180651 3.731288 2.054272 2.054127 23 H 3.848164 2.886655 3.848055 2.085814 2.085774 21 22 23 21 C 0.000000 22 H 1.098219 0.000000 23 H 1.099005 1.863486 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 0.601131 0.670486 1.469907 2 6 0 0.724106 1.302345 0.099186 3 6 0 0.723955 -1.302428 0.098817 4 6 0 0.600381 -0.670952 1.469659 5 1 0 0.522645 1.309101 2.335076 6 1 0 0.522940 -1.309794 2.334749 7 6 0 2.040250 0.773367 -0.536500 8 1 0 2.156433 1.165614 -1.560565 9 1 0 2.901783 1.155804 0.039104 10 6 0 2.040165 -0.773227 -0.536711 11 1 0 2.156136 -1.165117 -1.560955 12 1 0 2.901760 -1.155969 0.038580 13 1 0 0.707151 -2.408502 0.144409 14 1 0 0.707122 2.408392 0.144991 15 6 0 -0.427785 -0.779360 -0.802540 16 1 0 -0.405075 -1.233620 -1.810780 17 6 0 -0.427715 0.779433 -0.802320 18 1 0 -0.404577 1.233864 -1.810468 19 8 0 -1.722729 -1.151965 -0.283294 20 8 0 -1.722726 1.152037 -0.283503 21 6 0 -2.325624 0.000206 0.335262 22 1 0 -3.388612 0.000199 0.059322 23 1 0 -2.107250 0.000227 1.412353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269349 1.1689601 1.0615539 ********************************************************************** 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 -- -1.16106 -1.10573 -1.04413 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80248 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63924 -0.63775 -0.61713 -0.58690 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51919 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46956 -0.44222 Alpha occ. eigenvalues -- -0.41847 -0.41592 -0.38068 -0.37895 -0.35034 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08179 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12601 0.13298 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15502 0.16500 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20029 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 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 -- -1.16106 -1.10573 -1.04413 -0.96523 -0.96062 1 1 C 1S 0.18593 -0.23413 -0.03727 0.40389 -0.16679 2 1PX -0.00689 -0.02728 0.00480 0.00421 -0.01033 3 1PY -0.04453 0.05460 -0.02882 -0.13003 -0.12685 4 1PZ -0.07804 0.07974 0.02212 0.03197 0.07899 5 2 C 1S 0.23149 -0.27157 -0.11100 0.00620 -0.43032 6 1PX -0.03475 -0.05164 0.04103 0.03773 -0.01632 7 1PY -0.07902 0.07889 -0.00670 -0.02615 -0.02833 8 1PZ -0.01069 -0.00221 0.01360 0.17130 0.01693 9 3 C 1S 0.23149 -0.27159 0.11084 0.00654 0.43040 10 1PX -0.03476 -0.05158 -0.04119 0.03773 0.01604 11 1PY 0.07903 -0.07888 -0.00673 0.02607 -0.02831 12 1PZ -0.01067 -0.00222 -0.01361 0.17128 -0.01698 13 4 C 1S 0.18594 -0.23412 0.03711 0.40401 0.16685 14 1PX -0.00680 -0.02739 -0.00486 0.00444 0.01032 15 1PY 0.04456 -0.05461 -0.02886 0.12993 -0.12681 16 1PZ -0.07803 0.07971 -0.02210 0.03197 -0.07904 17 5 H 1S 0.04946 -0.06542 -0.01753 0.16288 -0.08312 18 6 H 1S 0.04945 -0.06543 0.01748 0.16294 0.08314 19 7 C 1S 0.15620 -0.28663 -0.03060 -0.07412 -0.22765 20 1PX -0.05711 0.06274 0.01678 0.01078 0.07487 21 1PY -0.02723 0.04726 -0.01889 0.00832 -0.13144 22 1PZ 0.02191 -0.03371 -0.00455 0.05657 -0.03232 23 8 H 1S 0.05792 -0.10705 -0.01549 -0.06128 -0.10930 24 9 H 1S 0.05378 -0.10964 -0.01246 -0.01203 -0.10541 25 10 C 1S 0.15620 -0.28662 0.03023 -0.07394 0.22711 26 1PX -0.05711 0.06273 -0.01675 0.01072 -0.07498 27 1PY 0.02723 -0.04726 -0.01895 -0.00844 -0.13157 28 1PZ 0.02191 -0.03371 0.00451 0.05659 0.03226 29 11 H 1S 0.05792 -0.10706 0.01535 -0.06120 0.10909 30 12 H 1S 0.05378 -0.10962 0.01230 -0.01195 0.10514 31 13 H 1S 0.07130 -0.08596 0.05445 -0.00638 0.20690 32 14 H 1S 0.07131 -0.08594 -0.05451 -0.00656 -0.20687 33 15 C 1S 0.33651 -0.04056 0.18856 -0.31532 0.17641 34 1PX -0.05544 -0.18209 -0.11518 0.00641 0.11455 35 1PY 0.06921 0.00218 -0.10421 -0.03610 -0.10012 36 1PZ 0.08039 -0.00023 0.06246 0.07131 0.02957 37 16 H 1S 0.10627 -0.02234 0.07515 -0.16500 0.08903 38 17 C 1S 0.33660 -0.04038 -0.18831 -0.31554 -0.17583 39 1PX -0.05554 -0.18227 0.11496 0.00636 -0.11450 40 1PY -0.06918 -0.00207 -0.10429 0.03595 -0.10018 41 1PZ 0.08038 -0.00017 -0.06238 0.07133 -0.02962 42 18 H 1S 0.10631 -0.02230 -0.07508 -0.16513 -0.08880 43 19 O 1S 0.35877 0.34540 0.60395 0.01676 -0.18707 44 1PX 0.08941 -0.01336 0.08240 -0.16405 0.08245 45 1PY 0.16001 0.13578 0.07770 0.05817 -0.04059 46 1PZ 0.00513 0.02183 0.00320 0.12183 -0.03374 47 20 O 1S 0.35915 0.34615 -0.60336 0.01688 0.18680 48 1PX 0.08945 -0.01330 -0.08233 -0.16425 -0.08210 49 1PY -0.16009 -0.13591 0.07744 -0.05822 -0.04038 50 1PZ 0.00520 0.02190 -0.00326 0.12192 0.03352 51 21 C 1S 0.25686 0.27656 0.00020 0.30636 -0.00038 52 1PX 0.12949 0.08071 0.00005 -0.03018 0.00002 53 1PY 0.00009 0.00017 -0.25074 0.00008 0.12145 54 1PZ -0.08809 -0.09080 -0.00003 0.02293 -0.00001 55 22 H 1S 0.07029 0.09623 0.00007 0.14512 -0.00018 56 23 H 1S 0.09367 0.08473 0.00008 0.14997 -0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85738 -0.80248 -0.77611 -0.76452 1 1 C 1S -0.24541 -0.11392 -0.09896 -0.15144 -0.31417 2 1PX 0.03845 -0.02948 -0.02630 0.01261 0.01467 3 1PY 0.07652 0.04390 -0.07200 0.18191 -0.22670 4 1PZ -0.01199 -0.05700 0.00635 -0.19069 0.00008 5 2 C 1S -0.02912 0.08358 -0.05521 0.34747 -0.09696 6 1PX 0.15372 -0.07569 -0.18662 -0.00998 0.11887 7 1PY 0.01459 -0.02054 -0.00710 0.12655 -0.00993 8 1PZ -0.07417 -0.07181 -0.09441 0.01790 -0.23810 9 3 C 1S -0.02847 0.08350 0.05490 0.34757 0.09672 10 1PX 0.15371 -0.07571 0.18664 -0.00989 -0.11890 11 1PY -0.01464 0.02059 -0.00701 -0.12656 -0.00991 12 1PZ -0.07422 -0.07184 0.09438 0.01813 0.23809 13 4 C 1S -0.24520 -0.11395 0.09907 -0.15112 0.31427 14 1PX 0.03831 -0.02956 0.02630 0.01249 -0.01459 15 1PY -0.07671 -0.04382 -0.07180 -0.18208 -0.22660 16 1PZ -0.01210 -0.05703 -0.00616 -0.19076 -0.00003 17 5 H 1S -0.09769 -0.06197 -0.06654 -0.09524 -0.22653 18 6 H 1S -0.09755 -0.06202 0.06663 -0.09502 0.22658 19 7 C 1S 0.40916 -0.14006 -0.21832 -0.11665 0.30445 20 1PX 0.06033 -0.08874 -0.02109 -0.13979 0.04032 21 1PY -0.08178 0.03764 -0.11863 0.11914 0.16055 22 1PZ -0.02965 -0.00901 -0.02740 0.08485 -0.06063 23 8 H 1S 0.18877 -0.05695 -0.10730 -0.08613 0.20880 24 9 H 1S 0.18758 -0.09835 -0.13920 -0.06781 0.16872 25 10 C 1S 0.40950 -0.14012 0.21846 -0.11664 -0.30436 26 1PX 0.06022 -0.08874 0.02119 -0.13978 -0.04019 27 1PY 0.08158 -0.03760 -0.11853 -0.11917 0.16062 28 1PZ -0.02960 -0.00903 0.02726 0.08487 0.06060 29 11 H 1S 0.18894 -0.05697 0.10740 -0.08615 -0.20872 30 12 H 1S 0.18775 -0.09839 0.13927 -0.06779 -0.16868 31 13 H 1S -0.00791 0.02291 0.03001 0.22988 0.05664 32 14 H 1S -0.00825 0.02297 -0.03020 0.22983 -0.05680 33 15 C 1S -0.20258 0.18234 -0.32927 -0.15512 -0.06314 34 1PX 0.01961 0.16868 0.04336 0.08815 0.00286 35 1PY -0.02354 0.12965 0.17191 -0.18271 0.03101 36 1PZ -0.01528 -0.03499 0.03863 0.16138 0.07113 37 16 H 1S -0.07468 0.07429 -0.20383 -0.11097 -0.07559 38 17 C 1S -0.20297 0.18227 0.32937 -0.15475 0.06322 39 1PX 0.01949 0.16872 -0.04338 0.08810 -0.00291 40 1PY 0.02332 -0.12970 0.17175 0.18286 0.03090 41 1PZ -0.01531 -0.03496 -0.03874 0.16131 -0.07121 42 18 H 1S -0.07488 0.07426 0.20389 -0.11069 0.07564 43 19 O 1S 0.05879 -0.34460 0.11142 0.14497 -0.01167 44 1PX -0.15397 -0.10668 -0.28207 -0.02343 -0.02066 45 1PY 0.06572 0.14227 0.06182 -0.10013 0.00771 46 1PZ 0.08240 0.10654 0.17240 0.07480 0.04789 47 20 O 1S 0.05892 -0.34450 -0.11161 0.14487 0.01154 48 1PX -0.15423 -0.10681 0.28210 -0.02321 0.02069 49 1PY -0.06578 -0.14232 0.06164 0.10020 0.00763 50 1PZ 0.08252 0.10664 -0.17234 0.07463 -0.04791 51 21 C 1S 0.28365 0.44731 0.00018 -0.03724 0.00005 52 1PX -0.03488 -0.10198 -0.00002 0.00629 -0.00001 53 1PY 0.00010 0.00005 -0.24427 -0.00008 -0.02803 54 1PZ -0.01614 0.10595 0.00010 0.01431 0.00002 55 22 H 1S 0.14264 0.24071 0.00009 -0.02212 0.00003 56 23 H 1S 0.10588 0.24331 0.00013 -0.01293 0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -0.66413 -0.63924 -0.63775 -0.61713 -0.58690 1 1 C 1S -0.07331 -0.19975 0.00240 0.00733 -0.01687 2 1PX -0.00749 -0.00644 -0.10476 -0.07520 0.06494 3 1PY -0.09191 -0.13761 0.10284 -0.18945 -0.05569 4 1PZ -0.23354 -0.12354 0.13521 0.01714 -0.17539 5 2 C 1S -0.04085 0.21661 -0.02363 -0.05366 -0.03359 6 1PX -0.03148 -0.08890 -0.12681 -0.11459 0.03296 7 1PY -0.24821 0.06601 0.15955 -0.15805 -0.06884 8 1PZ 0.05410 -0.14663 0.00050 -0.17593 0.12164 9 3 C 1S -0.04084 -0.21649 -0.02533 -0.05344 -0.03378 10 1PX -0.03152 0.08969 -0.12613 -0.11463 0.03287 11 1PY 0.24820 0.06732 -0.15898 0.15806 0.06883 12 1PZ 0.05415 0.14644 0.00158 -0.17598 0.12163 13 4 C 1S -0.07332 0.19972 0.00402 0.00718 -0.01674 14 1PX -0.00754 0.00721 -0.10475 -0.07511 0.06487 15 1PY 0.09201 -0.13666 -0.10389 0.18962 0.05560 16 1PZ -0.23355 0.12258 0.13607 0.01698 -0.17514 17 5 H 1S -0.18871 -0.21614 0.11685 -0.05864 -0.12779 18 6 H 1S -0.18876 0.21523 0.11846 -0.05894 -0.12752 19 7 C 1S 0.01385 -0.15178 0.03363 0.00503 0.00331 20 1PX -0.02136 -0.15604 0.17086 -0.14296 0.13504 21 1PY -0.13475 -0.07083 0.04478 -0.10913 -0.06571 22 1PZ 0.07891 0.01570 -0.11331 -0.21399 0.29101 23 8 H 1S -0.07995 -0.10934 0.10692 0.09867 -0.18857 24 9 H 1S -0.01126 -0.16127 0.07614 -0.17240 0.16063 25 10 C 1S 0.01385 0.15153 0.03478 0.00488 0.00342 26 1PX -0.02136 0.15459 0.17205 -0.14312 0.13519 27 1PY 0.13473 -0.07037 -0.04529 0.10928 0.06556 28 1PZ 0.07894 -0.01510 -0.11343 -0.21389 0.29090 29 11 H 1S -0.07993 0.10861 0.10773 0.09855 -0.18843 30 12 H 1S -0.01128 0.16052 0.07739 -0.17254 0.16069 31 13 H 1S -0.17883 -0.14108 0.09348 -0.13330 -0.05936 32 14 H 1S -0.17884 0.14026 0.09463 -0.13341 -0.05926 33 15 C 1S -0.04147 -0.02193 0.01523 0.00265 0.04147 34 1PX -0.00655 -0.22747 -0.08934 0.19240 -0.12291 35 1PY 0.18486 0.01311 -0.09105 -0.14620 -0.12219 36 1PZ 0.26350 -0.04950 0.16887 0.03891 -0.08702 37 16 H 1S -0.22890 0.01130 -0.06559 0.02592 0.10669 38 17 C 1S -0.04142 0.02186 0.01532 0.00267 0.04130 39 1PX -0.00663 0.22836 -0.08763 0.19229 -0.12289 40 1PY -0.18491 0.01244 0.09109 0.14621 0.12217 41 1PZ 0.26346 0.04831 0.16938 0.03881 -0.08683 42 18 H 1S -0.22888 -0.01076 -0.06581 0.02606 0.10645 43 19 O 1S -0.06737 0.03270 -0.10810 0.18591 0.02275 44 1PX 0.11185 0.21794 0.30439 -0.04259 0.13916 45 1PY 0.13063 -0.06784 -0.00952 -0.30325 -0.21990 46 1PZ 0.12748 -0.22028 0.15114 0.12303 -0.09108 47 20 O 1S -0.06739 -0.03174 -0.10836 0.18592 0.02285 48 1PX 0.11186 -0.22041 0.30277 -0.04257 0.13927 49 1PY -0.13068 -0.06773 0.00900 0.30338 0.22008 50 1PZ 0.12752 0.21925 0.15307 0.12292 -0.09104 51 21 C 1S -0.09217 -0.00037 0.07595 0.00848 0.11293 52 1PX 0.25070 -0.00072 0.19971 -0.09498 -0.24046 53 1PY 0.00000 0.25232 0.00103 0.00002 -0.00002 54 1PZ 0.02378 -0.00153 0.38585 0.23254 0.30595 55 22 H 1S -0.20538 0.00050 -0.14635 0.03242 0.17320 56 23 H 1S -0.00964 -0.00125 0.31006 0.14882 0.23328 16 17 18 19 20 O O O O O Eigenvalues -- -0.55834 -0.53873 -0.51919 -0.51503 -0.50930 1 1 C 1S 0.12717 -0.02440 0.02803 0.03556 0.00873 2 1PX -0.02354 0.11365 0.06808 -0.03511 -0.08924 3 1PY 0.08195 0.01266 -0.36879 0.00240 -0.19095 4 1PZ 0.15643 0.16383 -0.14676 -0.06760 -0.06269 5 2 C 1S -0.12301 -0.00845 0.01279 -0.01221 -0.01898 6 1PX -0.06402 0.23837 0.15503 -0.17521 -0.17533 7 1PY -0.13005 -0.01446 0.08892 -0.27928 0.06381 8 1PZ -0.09136 -0.11474 -0.02256 -0.02424 -0.03003 9 3 C 1S 0.12294 -0.00834 0.01295 0.01220 -0.01891 10 1PX 0.06381 0.23861 0.15629 0.17396 -0.17497 11 1PY -0.13011 0.01391 -0.09072 -0.27866 -0.06358 12 1PZ 0.09155 -0.11470 -0.02230 0.02436 -0.03005 13 4 C 1S -0.12719 -0.02463 0.02769 -0.03578 0.00886 14 1PX 0.02344 0.11366 0.06851 0.03468 -0.08907 15 1PY 0.08185 -0.01273 0.36886 0.00001 0.19099 16 1PZ -0.15651 0.16399 -0.14633 0.06848 -0.06276 17 5 H 1S 0.19267 0.08016 -0.23603 -0.01844 -0.11296 18 6 H 1S -0.19267 0.08020 -0.23602 0.01993 -0.11303 19 7 C 1S 0.02927 0.01145 -0.02183 0.06615 -0.06482 20 1PX 0.01345 -0.18091 -0.10544 0.04407 0.33834 21 1PY 0.00045 0.03246 0.25748 0.00539 0.22711 22 1PZ -0.10185 0.22635 -0.14074 -0.06423 0.07136 23 8 H 1S 0.08826 -0.14962 0.14850 0.07950 0.00599 24 9 H 1S -0.01389 -0.00076 -0.06262 0.03566 0.24815 25 10 C 1S -0.02928 0.01132 -0.02228 -0.06596 -0.06487 26 1PX -0.01291 -0.18098 -0.10576 -0.04347 0.33807 27 1PY 0.00045 -0.03250 -0.25737 0.00749 -0.22712 28 1PZ 0.10216 0.22639 -0.14021 0.06484 0.07159 29 11 H 1S -0.08844 -0.14971 0.14784 -0.08036 0.00569 30 12 H 1S 0.01428 -0.00089 -0.06277 -0.03552 0.24812 31 13 H 1S 0.15404 -0.01964 0.06833 0.21457 0.03773 32 14 H 1S -0.15403 -0.02015 0.06690 -0.21498 0.03789 33 15 C 1S -0.18762 -0.00688 -0.08234 -0.07682 0.06378 34 1PX -0.15939 0.06943 -0.16400 -0.03931 0.22113 35 1PY 0.06225 0.04955 -0.11934 -0.01375 0.03357 36 1PZ 0.23423 -0.19564 -0.10185 -0.31307 -0.03657 37 16 H 1S -0.27228 0.10922 0.06389 0.17667 0.05603 38 17 C 1S 0.18774 -0.00670 -0.08180 0.07736 0.06375 39 1PX 0.15941 0.06959 -0.16357 0.04009 0.22102 40 1PY 0.06227 -0.04952 0.11930 -0.01423 -0.03358 41 1PZ -0.23411 -0.19537 -0.09992 0.31412 -0.03603 42 18 H 1S 0.27231 0.10916 0.06284 -0.17723 0.05569 43 19 O 1S 0.07305 0.06097 -0.08177 0.09949 0.06795 44 1PX 0.24654 -0.06682 0.10481 -0.25151 -0.20396 45 1PY -0.13328 -0.00537 0.13175 -0.17506 -0.04628 46 1PZ -0.10605 0.18398 -0.08375 -0.27139 0.18182 47 20 O 1S -0.07309 0.06074 -0.08244 -0.09916 0.06783 48 1PX -0.24644 -0.06663 0.10628 0.25110 -0.20350 49 1PY -0.13309 0.00508 -0.13292 -0.17426 0.04619 50 1PZ 0.10595 0.18443 -0.08182 0.27164 0.18206 51 21 C 1S 0.00002 -0.03611 0.05134 -0.00012 -0.06358 52 1PX -0.00018 0.38695 0.12069 -0.00077 0.13336 53 1PY 0.27836 0.00018 0.00037 0.09568 -0.00002 54 1PZ -0.00003 0.22312 0.05435 -0.00044 -0.08555 55 22 H 1S 0.00014 -0.33896 -0.07240 0.00059 -0.11812 56 23 H 1S -0.00003 0.18603 0.08173 -0.00049 -0.07851 21 22 23 24 25 O O O O O Eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46956 -0.44222 1 1 C 1S 0.05430 -0.03614 0.04068 0.00529 -0.01020 2 1PX -0.01242 -0.06329 -0.01954 0.06884 -0.02574 3 1PY 0.22342 0.00960 0.01702 0.12698 -0.00668 4 1PZ -0.27489 0.22338 0.05091 -0.02484 -0.05550 5 2 C 1S -0.00767 -0.08491 0.02417 -0.01386 -0.04181 6 1PX -0.04973 -0.17868 -0.04246 0.15163 -0.20665 7 1PY -0.01567 0.37638 -0.15783 -0.09496 0.01928 8 1PZ 0.33866 -0.08539 -0.13230 0.07081 0.07780 9 3 C 1S -0.00811 0.08493 -0.02410 -0.01390 0.04180 10 1PX -0.05064 0.17864 0.04209 0.15196 0.20662 11 1PY 0.01350 0.37651 -0.15806 0.09466 0.01924 12 1PZ 0.33833 0.08726 0.13200 0.07115 -0.07764 13 4 C 1S 0.05413 0.03633 -0.04074 0.00516 0.01018 14 1PX -0.01281 0.06330 0.01927 0.06888 0.02588 15 1PY -0.22337 0.00830 0.01731 -0.12696 -0.00673 16 1PZ -0.27386 -0.22465 -0.05075 -0.02497 0.05546 17 5 H 1S -0.02979 0.12932 0.06546 0.04445 -0.04503 18 6 H 1S -0.02919 -0.12932 -0.06550 0.04434 0.04501 19 7 C 1S -0.02263 -0.02976 0.01848 -0.03202 -0.00744 20 1PX 0.06505 0.14862 -0.17822 -0.03697 0.34271 21 1PY -0.13646 0.01273 -0.00513 0.39528 -0.00960 22 1PZ -0.21300 -0.27021 -0.20266 -0.07386 0.19363 23 8 H 1S 0.11541 0.19122 0.14004 0.14261 -0.12301 24 9 H 1S -0.09563 -0.03084 -0.18058 0.03751 0.29049 25 10 C 1S -0.02278 0.02981 -0.01838 -0.03206 0.00742 26 1PX 0.06590 -0.14869 0.17830 -0.03671 -0.34265 27 1PY 0.13643 0.01394 -0.00428 -0.39527 -0.00944 28 1PZ -0.21425 0.26936 0.20290 -0.07325 -0.19370 29 11 H 1S 0.11634 -0.19089 -0.14044 0.14208 0.12308 30 12 H 1S -0.09568 0.03010 0.18052 0.03798 -0.29052 31 13 H 1S -0.00203 -0.24649 0.11377 -0.08074 -0.00045 32 14 H 1S -0.00341 0.24648 -0.11358 -0.08097 0.00051 33 15 C 1S -0.03311 0.03717 0.06779 0.04704 -0.03808 34 1PX -0.01519 0.01604 -0.16502 -0.03591 -0.14534 35 1PY 0.03332 0.01947 0.01959 0.36809 0.07666 36 1PZ -0.25002 -0.08668 -0.08224 0.04887 0.01441 37 16 H 1S 0.15703 0.07056 0.08466 -0.13081 -0.06395 38 17 C 1S -0.03288 -0.03743 -0.06787 0.04693 0.03811 39 1PX -0.01499 -0.01637 0.16513 -0.03555 0.14530 40 1PY -0.03336 0.01943 0.02033 -0.36804 0.07659 41 1PZ -0.25032 0.08530 0.08227 0.04921 -0.01438 42 18 H 1S 0.15730 -0.06970 -0.08443 -0.13114 0.06396 43 19 O 1S 0.03052 0.03224 -0.16140 0.09133 -0.05477 44 1PX -0.13458 -0.09059 0.08285 -0.01261 0.06704 45 1PY -0.01741 -0.00995 0.45094 -0.19775 0.33106 46 1PZ 0.04220 -0.14530 0.01082 -0.02041 -0.19549 47 20 O 1S 0.03066 -0.03216 0.16122 0.09163 0.05475 48 1PX -0.13495 0.09000 -0.08290 -0.01266 -0.06706 49 1PY 0.01740 -0.00993 0.45043 0.19870 0.33106 50 1PZ 0.04151 0.14535 -0.01083 -0.02022 0.19547 51 21 C 1S -0.01918 -0.00002 0.00004 -0.05209 0.00000 52 1PX 0.20543 0.00050 0.00024 -0.17527 0.00002 53 1PY -0.00005 0.03204 -0.22488 -0.00015 -0.03356 54 1PZ 0.10700 0.00028 -0.00022 0.18547 -0.00002 55 22 H 1S -0.19230 -0.00046 -0.00012 0.07151 -0.00001 56 23 H 1S 0.10456 0.00028 -0.00010 0.08692 -0.00003 26 27 28 29 30 O O O O O Eigenvalues -- -0.41847 -0.41592 -0.38068 -0.37895 -0.35034 1 1 C 1S 0.02925 -0.01611 0.01445 -0.01575 -0.00880 2 1PX -0.01174 0.00032 0.53027 -0.04841 0.39759 3 1PY 0.01452 -0.21274 -0.00974 -0.01428 0.00869 4 1PZ -0.31489 0.04007 0.01728 0.12658 0.05052 5 2 C 1S 0.02560 0.00613 -0.03535 0.04343 0.03714 6 1PX -0.20292 0.02153 -0.00619 -0.21028 -0.15253 7 1PY -0.02916 0.31182 0.04575 -0.03556 -0.04156 8 1PZ 0.30157 0.01671 0.06285 -0.20060 -0.06661 9 3 C 1S -0.02553 0.00623 -0.03455 -0.04403 0.03715 10 1PX 0.20295 0.02046 -0.01001 0.21011 -0.15254 11 1PY -0.03088 -0.31173 -0.04502 -0.03619 0.04161 12 1PZ -0.30143 0.01851 0.05932 0.20167 -0.06652 13 4 C 1S -0.02939 -0.01594 0.01368 0.01594 -0.00914 14 1PX 0.01175 0.00038 0.52931 0.05781 0.39760 15 1PY 0.01564 0.21263 0.00972 -0.01421 -0.00892 16 1PZ 0.31512 0.03825 0.01942 -0.12625 0.05037 17 5 H 1S -0.19688 -0.09350 -0.01931 0.08131 0.01135 18 6 H 1S 0.19634 -0.09469 -0.01777 -0.08156 0.01139 19 7 C 1S -0.01645 0.01497 -0.03817 0.00001 -0.04565 20 1PX 0.14917 0.01382 0.05886 0.11285 0.10482 21 1PY -0.02219 -0.28131 -0.05295 -0.00535 -0.01789 22 1PZ -0.29000 -0.02102 -0.07822 0.08422 -0.04844 23 8 H 1S 0.23009 -0.06237 0.03576 -0.06901 0.01641 24 9 H 1S -0.04663 -0.07311 -0.03008 0.11747 0.02323 25 10 C 1S 0.01652 0.01484 -0.03814 -0.00067 -0.04566 26 1PX -0.14901 0.01471 0.06096 -0.11183 0.10487 27 1PY -0.02047 0.28146 0.05306 -0.00457 0.01791 28 1PZ 0.28983 -0.02269 -0.07661 -0.08553 -0.04848 29 11 H 1S -0.23045 -0.06098 0.03448 0.06966 0.01644 30 12 H 1S 0.04615 -0.07345 -0.02788 -0.11792 0.02324 31 13 H 1S -0.00123 0.27245 0.02261 0.01390 -0.01831 32 14 H 1S 0.00284 0.27240 0.02294 -0.01366 -0.01826 33 15 C 1S 0.00507 0.02750 0.05572 -0.02503 0.01756 34 1PX 0.01557 -0.04801 0.02275 -0.12042 0.10302 35 1PY -0.01375 0.35670 -0.01710 -0.01655 -0.05702 36 1PZ 0.05112 -0.00418 0.01111 -0.21072 0.11992 37 16 H 1S -0.03914 -0.11411 0.04064 0.18310 -0.08343 38 17 C 1S -0.00490 0.02753 0.05522 0.02599 0.01758 39 1PX -0.01580 -0.04793 0.02056 0.12077 0.10305 40 1PY -0.01571 -0.35665 0.01741 -0.01608 0.05695 41 1PZ -0.05111 -0.00384 0.00736 0.21092 0.11995 42 18 H 1S 0.03848 -0.11446 0.04387 -0.18227 -0.08342 43 19 O 1S 0.00280 0.05725 -0.01123 -0.02032 0.01263 44 1PX 0.15129 -0.07785 0.15284 0.22672 -0.18600 45 1PY -0.04945 -0.11718 -0.03984 -0.15312 0.06146 46 1PZ 0.18698 -0.03089 0.34748 0.42627 -0.39191 47 20 O 1S -0.00247 0.05727 -0.01161 0.02012 0.01268 48 1PX -0.15167 -0.07710 0.15672 -0.22381 -0.18589 49 1PY -0.04885 0.11732 0.04269 -0.15248 -0.06158 50 1PZ -0.18726 -0.03010 0.35484 -0.42001 -0.39184 51 21 C 1S -0.00014 -0.05502 0.00650 0.00007 0.03134 52 1PX -0.00015 -0.06614 -0.09267 -0.00081 0.13700 53 1PY 0.01160 0.00000 0.00032 -0.03777 -0.00003 54 1PZ 0.00043 0.13351 -0.12793 -0.00110 0.16098 55 22 H 1S -0.00006 -0.00882 0.13223 0.00117 -0.17458 56 23 H 1S 0.00027 0.07336 -0.19355 -0.00167 0.22680 31 32 33 34 35 V V V V V Eigenvalues -- 0.03700 0.06159 0.08179 0.11365 0.12284 1 1 C 1S -0.00017 -0.01136 0.02532 -0.00213 0.04040 2 1PX -0.67329 0.01595 -0.01546 -0.04612 -0.02038 3 1PY -0.00359 -0.00981 0.02020 -0.00438 0.06116 4 1PZ -0.05832 0.01941 -0.04596 0.01395 -0.06598 5 2 C 1S 0.00344 -0.03600 0.03194 -0.06446 -0.01984 6 1PX -0.05754 0.01678 0.07796 0.32555 0.02241 7 1PY -0.00380 0.02240 -0.01675 0.04842 0.06600 8 1PZ -0.01004 0.05046 -0.07215 0.12848 -0.04200 9 3 C 1S -0.00329 0.03603 0.03190 -0.06432 0.02006 10 1PX 0.05753 -0.01680 0.07804 0.32551 -0.02248 11 1PY -0.00367 0.02242 0.01675 -0.04825 0.06616 12 1PZ 0.01017 -0.05053 -0.07205 0.12849 0.04120 13 4 C 1S -0.00040 0.01139 0.02535 -0.00206 -0.04026 14 1PX 0.67331 -0.01595 -0.01564 -0.04609 0.02042 15 1PY -0.00367 -0.00982 -0.02016 0.00456 0.06102 16 1PZ 0.05822 -0.01944 -0.04597 0.01405 0.06560 17 5 H 1S 0.00303 -0.00073 0.01286 -0.02255 -0.03072 18 6 H 1S -0.00268 0.00073 0.01283 -0.02254 0.03094 19 7 C 1S 0.05246 0.03091 -0.06629 -0.04618 -0.02443 20 1PX -0.09834 -0.06529 0.11391 0.11947 0.00680 21 1PY 0.05803 0.04591 -0.03882 -0.03715 0.06020 22 1PZ 0.05267 0.02790 -0.05528 -0.04431 -0.00027 23 8 H 1S -0.03003 0.00265 -0.02763 -0.00675 -0.01345 24 9 H 1S 0.00301 -0.02284 0.00695 -0.06061 -0.00809 25 10 C 1S -0.05248 -0.03092 -0.06630 -0.04617 0.02429 26 1PX 0.09843 0.06531 0.11389 0.11957 -0.00649 27 1PY 0.05805 0.04593 0.03878 0.03738 0.06029 28 1PZ -0.05269 -0.02791 -0.05527 -0.04436 0.00009 29 11 H 1S 0.03001 -0.00266 -0.02764 -0.00671 0.01329 30 12 H 1S -0.00300 0.02284 0.00694 -0.06056 0.00814 31 13 H 1S 0.00121 0.03032 0.01436 -0.00008 0.11436 32 14 H 1S -0.00127 -0.03033 0.01436 -0.00016 -0.11431 33 15 C 1S 0.06055 -0.07501 -0.15464 0.08422 0.33107 34 1PX 0.09247 0.28770 0.35329 0.30132 -0.14324 35 1PY -0.04576 0.23948 0.08171 -0.03964 0.55374 36 1PZ 0.06793 -0.17135 -0.18754 0.08523 0.02556 37 16 H 1S -0.03361 0.06853 -0.03099 -0.04032 -0.01264 38 17 C 1S -0.06061 0.07503 -0.15475 0.08438 -0.33126 39 1PX -0.09243 -0.28774 0.35334 0.30120 0.14292 40 1PY -0.04577 0.23952 -0.08173 0.03973 0.55356 41 1PZ -0.06805 0.17132 -0.18753 0.08550 -0.02581 42 18 H 1S 0.03359 -0.06857 -0.03099 -0.04039 0.01238 43 19 O 1S 0.00693 0.19795 0.15768 -0.03199 -0.02908 44 1PX -0.00304 0.09708 0.26869 0.16683 -0.06694 45 1PY 0.01082 0.25697 0.30531 -0.21644 -0.13857 46 1PZ -0.00873 0.10061 -0.05525 -0.15623 0.02124 47 20 O 1S -0.00689 -0.19798 0.15775 -0.03204 0.02900 48 1PX 0.00314 -0.09715 0.26875 0.16664 0.06706 49 1PY 0.01075 0.25675 -0.30534 0.21643 -0.13826 50 1PZ 0.00875 -0.10075 -0.05509 -0.15620 -0.02122 51 21 C 1S 0.00000 -0.00003 -0.20993 0.27707 0.00015 52 1PX -0.00002 -0.00004 -0.20653 0.32442 0.00016 53 1PY 0.00449 0.60066 0.00001 -0.00012 -0.06222 54 1PZ 0.00005 0.00002 0.21223 -0.29733 -0.00013 55 22 H 1S 0.00000 -0.00003 0.13146 0.04521 0.00001 56 23 H 1S -0.00001 0.00001 0.05386 0.00887 -0.00003 36 37 38 39 40 V V V V V Eigenvalues -- 0.12601 0.13298 0.13584 0.14172 0.14835 1 1 C 1S -0.09636 0.03398 -0.01789 0.04401 -0.12843 2 1PX -0.03135 -0.03402 0.03544 0.17298 0.02384 3 1PY -0.07865 0.02774 0.01345 0.04795 -0.20892 4 1PZ 0.22151 -0.09279 0.03346 -0.06102 0.23251 5 2 C 1S -0.07935 0.05821 -0.11665 0.06967 0.01404 6 1PX 0.04590 0.38133 -0.07712 -0.41255 -0.17334 7 1PY 0.05358 -0.02274 0.13582 -0.04756 -0.06614 8 1PZ 0.42210 -0.15609 0.17522 -0.22633 0.32192 9 3 C 1S -0.07909 0.05864 0.11665 -0.06920 -0.01381 10 1PX 0.04561 0.38075 0.07647 0.41316 0.17369 11 1PY -0.05330 0.02324 0.13588 -0.04716 -0.06587 12 1PZ 0.42189 -0.15635 -0.17565 0.22654 -0.32184 13 4 C 1S -0.09640 0.03405 0.01805 -0.04409 0.12837 14 1PX -0.03126 -0.03380 -0.03533 -0.17311 -0.02387 15 1PY 0.07879 -0.02741 0.01336 0.04807 -0.20880 16 1PZ 0.22166 -0.09264 -0.03369 0.06148 -0.23238 17 5 H 1S -0.10323 0.04998 -0.03020 -0.00291 0.06807 18 6 H 1S -0.10312 0.05007 0.03027 0.00273 -0.06812 19 7 C 1S 0.05663 -0.09244 -0.11666 0.03101 0.19150 20 1PX -0.12674 0.27918 -0.13707 -0.14279 -0.20250 21 1PY 0.03660 -0.07467 0.55948 0.11999 -0.19307 22 1PZ 0.09532 -0.11743 0.07663 0.03573 0.11764 23 8 H 1S 0.08521 -0.05786 -0.03075 -0.04113 0.07482 24 9 H 1S -0.02926 -0.10010 -0.06823 0.06011 0.01187 25 10 C 1S 0.05686 -0.09227 0.11673 -0.03126 -0.19158 26 1PX -0.12664 0.27913 0.13686 0.14339 0.20270 27 1PY -0.03583 0.07513 0.55944 0.12014 -0.19299 28 1PZ 0.09526 -0.11746 -0.07642 -0.03591 -0.11786 29 11 H 1S 0.08528 -0.05783 0.03070 0.04116 -0.07490 30 12 H 1S -0.02913 -0.09993 0.06843 -0.06032 -0.01193 31 13 H 1S -0.01439 -0.01895 0.10012 0.00930 -0.05840 32 14 H 1S -0.01476 -0.01908 -0.10009 -0.00927 0.05840 33 15 C 1S 0.10853 0.12927 -0.13651 0.22674 0.04424 34 1PX 0.15543 -0.12039 -0.05805 0.29577 0.07315 35 1PY -0.09272 -0.10190 -0.02275 -0.08089 0.13045 36 1PZ 0.21906 0.20657 -0.10753 0.19963 -0.10218 37 16 H 1S 0.12936 0.08231 -0.00569 -0.05167 -0.10681 38 17 C 1S 0.10819 0.12992 0.13614 -0.22654 -0.04423 39 1PX 0.15593 -0.11977 0.05787 -0.29604 -0.07328 40 1PY 0.09367 0.10174 -0.02305 -0.08066 0.13046 41 1PZ 0.21932 0.20696 0.10697 -0.19935 0.10233 42 18 H 1S 0.12940 0.08218 0.00550 0.05187 0.10698 43 19 O 1S 0.04203 -0.01036 -0.02087 0.01525 -0.01282 44 1PX -0.09034 -0.19822 0.09265 -0.00816 0.12831 45 1PY 0.16805 0.09494 -0.03554 0.00617 -0.07407 46 1PZ 0.01798 0.09046 -0.04017 -0.04843 -0.07589 47 20 O 1S 0.04215 -0.01028 0.02087 -0.01530 0.01283 48 1PX -0.09029 -0.19830 -0.09236 0.00781 -0.12842 49 1PY -0.16835 -0.09497 -0.03533 0.00607 -0.07410 50 1PZ 0.01795 0.09036 0.04011 0.04860 0.07595 51 21 C 1S -0.17800 -0.14061 0.00009 -0.00009 -0.00006 52 1PX -0.20015 -0.20243 0.00014 -0.00016 -0.00009 53 1PY -0.00011 -0.00004 -0.17172 -0.01427 -0.24601 54 1PZ 0.14915 0.14427 -0.00009 0.00010 0.00005 55 22 H 1S -0.02662 -0.09210 0.00007 -0.00010 -0.00005 56 23 H 1S 0.04802 0.00250 -0.00001 -0.00002 0.00003 41 42 43 44 45 V V V V V Eigenvalues -- 0.15502 0.16500 0.17155 0.19036 0.19121 1 1 C 1S -0.18112 -0.06928 -0.05526 -0.00488 -0.01536 2 1PX -0.02824 0.01332 -0.03262 0.00169 0.02231 3 1PY -0.12383 -0.15840 -0.24430 -0.00272 -0.00430 4 1PZ 0.30646 0.13977 0.11409 -0.05260 -0.04937 5 2 C 1S 0.34958 0.05206 0.27243 -0.01487 -0.04015 6 1PX 0.00964 -0.12054 0.12034 -0.03472 -0.01619 7 1PY -0.32654 -0.08371 -0.24978 0.01565 -0.02072 8 1PZ 0.12650 0.18301 -0.01132 -0.06619 -0.05397 9 3 C 1S 0.34974 -0.05237 -0.27226 -0.01466 -0.04019 10 1PX 0.00911 0.12080 -0.12005 -0.03462 -0.01619 11 1PY 0.32666 -0.08399 -0.24967 -0.01550 0.02069 12 1PZ 0.12627 -0.18309 0.01125 -0.06626 -0.05389 13 4 C 1S -0.18109 0.06947 0.05517 -0.00491 -0.01540 14 1PX -0.02831 -0.01332 0.03256 0.00166 0.02231 15 1PY 0.12376 -0.15847 -0.24421 0.00282 0.00429 16 1PZ 0.30642 -0.14006 -0.11409 -0.05254 -0.04935 17 5 H 1S -0.03633 0.05409 0.12965 0.05231 0.05284 18 6 H 1S -0.03628 -0.05409 -0.12960 0.05236 0.05285 19 7 C 1S -0.09828 -0.02196 -0.23718 -0.01815 -0.00885 20 1PX 0.19097 -0.05644 0.28182 0.15970 -0.01111 21 1PY -0.04419 0.10729 0.19118 -0.01429 -0.00164 22 1PZ -0.05701 0.03835 -0.09498 0.40555 0.00082 23 8 H 1S 0.03072 0.02411 0.00841 0.40334 -0.00066 24 9 H 1S -0.03971 0.00214 -0.05792 -0.35569 0.01658 25 10 C 1S -0.09822 0.02203 0.23710 -0.01833 -0.00881 26 1PX 0.19083 0.05638 -0.28142 0.16002 -0.01116 27 1PY 0.04424 0.10728 0.19121 0.01401 0.00166 28 1PZ -0.05703 -0.03831 0.09524 0.40554 0.00084 29 11 H 1S 0.03068 -0.02417 -0.00818 0.40343 -0.00065 30 12 H 1S -0.03957 -0.00218 0.05755 -0.35578 0.01657 31 13 H 1S 0.07112 -0.04430 -0.03906 -0.00186 0.05115 32 14 H 1S 0.07110 0.04420 0.03907 -0.00184 0.05116 33 15 C 1S -0.12373 0.14044 0.11086 0.01349 -0.14454 34 1PX -0.11493 -0.28824 0.17632 -0.00506 -0.02706 35 1PY 0.07119 -0.10041 0.03854 -0.00508 0.09097 36 1PZ -0.08847 0.18324 -0.03579 -0.05042 0.16785 37 16 H 1S 0.05677 0.02715 -0.12066 -0.06126 0.27500 38 17 C 1S -0.12338 -0.14026 -0.11077 0.01360 -0.14468 39 1PX -0.11419 0.28846 -0.17637 -0.00494 -0.02719 40 1PY -0.07130 -0.10028 0.03860 0.00511 -0.09105 41 1PZ -0.08850 -0.18303 0.03581 -0.05046 0.16796 42 18 H 1S 0.05650 -0.02724 0.12064 -0.06138 0.27522 43 19 O 1S -0.01191 -0.01020 0.01472 0.00107 -0.02666 44 1PX 0.03716 -0.30948 0.05740 0.00221 -0.02018 45 1PY -0.04696 0.06285 -0.00888 0.00279 -0.02247 46 1PZ 0.00473 0.17746 -0.04665 0.00511 0.00486 47 20 O 1S -0.01190 0.01018 -0.01472 0.00109 -0.02669 48 1PX 0.03749 0.30949 -0.05747 0.00221 -0.02016 49 1PY 0.04707 0.06285 -0.00889 -0.00280 0.02251 50 1PZ 0.00447 -0.17749 0.04668 0.00510 0.00484 51 21 C 1S 0.04782 0.00004 0.00001 -0.03096 -0.40809 52 1PX 0.05773 0.00011 -0.00007 0.02540 0.27203 53 1PY 0.00028 0.42865 -0.07414 -0.00001 0.00003 54 1PZ -0.02165 -0.00003 0.00002 -0.00588 -0.23171 55 22 H 1S 0.01850 0.00009 -0.00008 0.04371 0.46693 56 23 H 1S -0.03167 -0.00004 -0.00001 0.02169 0.43388 46 47 48 49 50 V V V V V Eigenvalues -- 0.19571 0.20029 0.20334 0.20881 0.20982 1 1 C 1S 0.00967 0.02319 0.07793 0.36285 -0.09383 2 1PX -0.00825 -0.00875 -0.00879 0.01043 -0.00035 3 1PY 0.00285 0.01256 -0.16183 -0.25577 -0.05456 4 1PZ 0.07650 0.03234 0.00179 -0.05858 -0.09074 5 2 C 1S 0.09403 0.04600 -0.01958 -0.26755 -0.25903 6 1PX 0.02726 0.01570 -0.01363 0.01967 0.04430 7 1PY 0.03768 0.06129 -0.09183 -0.13690 -0.30401 8 1PZ 0.06814 0.02048 0.03131 -0.07268 0.03255 9 3 C 1S 0.09405 0.04594 0.01956 0.26764 -0.25892 10 1PX 0.02723 0.01566 0.01370 -0.01962 0.04432 11 1PY -0.03771 -0.06118 -0.09193 -0.13696 0.30396 12 1PZ 0.06809 0.02052 -0.03132 0.07267 0.03268 13 4 C 1S 0.00972 0.02331 -0.07791 -0.36281 -0.09395 14 1PX -0.00820 -0.00873 0.00865 -0.01094 -0.00050 15 1PY -0.00290 -0.01234 -0.16184 -0.25582 0.05443 16 1PZ 0.07653 0.03232 -0.00187 0.05854 -0.09066 17 5 H 1S -0.07830 -0.04779 0.02904 -0.10668 0.16678 18 6 H 1S -0.07836 -0.04775 -0.02904 0.10658 0.16675 19 7 C 1S 0.02632 0.02261 0.00371 0.03207 -0.06692 20 1PX 0.01874 0.00985 -0.00207 -0.08037 -0.06629 21 1PY 0.00762 0.00596 0.03434 0.05941 -0.01075 22 1PZ -0.05121 -0.01852 -0.02562 -0.09354 -0.00454 23 8 H 1S -0.05526 -0.03030 -0.02633 -0.12889 0.04724 24 9 H 1S -0.00702 -0.01437 0.00073 0.06487 0.09094 25 10 C 1S 0.02631 0.02262 -0.00364 -0.03207 -0.06694 26 1PX 0.01871 0.00981 0.00207 0.08041 -0.06636 27 1PY -0.00759 -0.00601 0.03429 0.05937 0.01078 28 1PZ -0.05122 -0.01854 0.02556 0.09350 -0.00479 29 11 H 1S -0.05526 -0.03032 0.02622 0.12883 0.04703 30 12 H 1S -0.00699 -0.01436 -0.00074 -0.06486 0.09115 31 13 H 1S -0.10916 -0.09225 -0.10795 -0.32894 0.45883 32 14 H 1S -0.10913 -0.09241 0.10786 0.32882 0.45897 33 15 C 1S 0.22723 0.07068 -0.21294 0.04911 0.11062 34 1PX -0.04707 -0.02501 0.05352 -0.05293 0.00657 35 1PY -0.15637 -0.04894 0.17620 0.01091 -0.10737 36 1PZ -0.22296 -0.02195 0.34409 -0.14215 -0.04652 37 16 H 1S -0.38606 -0.07824 0.47895 -0.13086 -0.14657 38 17 C 1S 0.22737 0.07045 0.21291 -0.04910 0.11062 39 1PX -0.04698 -0.02503 -0.05342 0.05290 0.00659 40 1PY 0.15646 0.04880 0.17624 0.01087 0.10736 41 1PZ -0.22308 -0.02149 -0.34389 0.14212 -0.04650 42 18 H 1S -0.38626 -0.07765 -0.47873 0.13081 -0.14656 43 19 O 1S -0.01359 -0.00161 -0.01115 0.00227 -0.00222 44 1PX -0.05614 -0.09232 0.05449 -0.00131 -0.04742 45 1PY 0.02595 0.02134 -0.02906 -0.00385 0.02485 46 1PZ 0.08426 -0.02997 -0.07365 0.02192 0.01236 47 20 O 1S -0.01358 -0.00161 0.01115 -0.00226 -0.00221 48 1PX -0.05620 -0.09238 -0.05464 0.00134 -0.04744 49 1PY -0.02596 -0.02135 -0.02909 -0.00385 -0.02487 50 1PZ 0.08431 -0.03002 0.07360 -0.02193 0.01236 51 21 C 1S -0.29832 -0.07739 -0.00008 0.00002 -0.04880 52 1PX 0.00809 0.44566 0.00027 0.00000 0.04683 53 1PY -0.00006 0.00001 -0.11316 0.01363 -0.00001 54 1PZ -0.23201 0.46774 0.00031 0.00000 0.07247 55 22 H 1S 0.14559 0.53886 0.00035 -0.00001 0.08157 56 23 H 1S 0.40767 -0.44143 -0.00026 -0.00001 -0.04098 51 52 53 54 55 V V V V V Eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 1 1 C 1S 0.13090 -0.03383 -0.27444 -0.29356 0.18641 2 1PX 0.00059 -0.01483 0.01641 0.02065 0.00990 3 1PY -0.04117 -0.02980 0.26664 -0.26085 -0.18023 4 1PZ -0.03951 -0.02236 -0.07024 -0.18857 0.07451 5 2 C 1S -0.08157 0.09204 -0.14782 0.09333 0.11544 6 1PX -0.02958 0.09096 -0.03327 -0.02800 -0.05154 7 1PY -0.02090 0.08429 -0.23051 0.11307 0.17978 8 1PZ -0.09756 -0.02175 0.02154 0.11896 0.01037 9 3 C 1S 0.08169 0.09306 0.14714 0.09366 -0.11529 10 1PX 0.02953 0.09120 0.03260 -0.02802 0.05150 11 1PY -0.02114 -0.08577 -0.22989 -0.11351 0.17954 12 1PZ 0.09754 -0.02190 -0.02151 0.11897 -0.01011 13 4 C 1S -0.13085 -0.03191 0.27482 -0.29308 -0.18694 14 1PX -0.00075 -0.01501 -0.01591 0.02009 -0.01013 15 1PY -0.04122 0.03139 0.26628 0.26129 -0.17973 16 1PZ 0.03951 -0.02164 0.07059 -0.18824 -0.07496 17 5 H 1S -0.05169 0.05551 0.10896 0.47777 -0.08891 18 6 H 1S 0.05161 0.05444 -0.10957 0.47742 0.08980 19 7 C 1S -0.04328 -0.36782 0.22124 0.07575 0.33491 20 1PX 0.13293 -0.16098 0.13402 0.00976 0.19987 21 1PY -0.01076 -0.21956 0.09931 0.04056 0.00988 22 1PZ 0.43687 0.03829 -0.00410 -0.03858 -0.03354 23 8 H 1S 0.39627 0.31663 -0.17968 -0.08131 -0.24771 24 9 H 1S -0.29172 0.36983 -0.26311 -0.04527 -0.33064 25 10 C 1S 0.04336 -0.36936 -0.21875 0.07626 -0.33471 26 1PX -0.13293 -0.16191 -0.13295 0.01011 -0.19983 27 1PY -0.01063 0.22023 0.09783 -0.04052 0.00979 28 1PZ -0.43678 0.03839 0.00393 -0.03864 0.03352 29 11 H 1S -0.39626 0.31783 0.17756 -0.08167 0.24752 30 12 H 1S 0.29156 0.37169 0.26062 -0.04579 0.33050 31 13 H 1S -0.08145 -0.13672 -0.28403 -0.16152 0.20898 32 14 H 1S 0.08116 -0.13482 0.28501 -0.16099 -0.20930 33 15 C 1S 0.01261 0.01732 0.01994 0.01306 0.00269 34 1PX 0.00112 -0.01842 -0.01793 0.01845 0.00488 35 1PY -0.00718 -0.01002 0.04277 -0.00411 -0.04778 36 1PZ 0.00472 0.00584 -0.00585 -0.02135 0.02047 37 16 H 1S 0.00139 -0.01935 -0.00682 -0.01776 -0.01200 38 17 C 1S -0.01266 0.01720 -0.02010 0.01304 -0.00265 39 1PX -0.00111 -0.01828 0.01804 0.01848 -0.00484 40 1PY -0.00724 0.01032 0.04267 0.00421 -0.04775 41 1PZ -0.00469 0.00587 0.00583 -0.02127 -0.02050 42 18 H 1S -0.00131 -0.01933 0.00699 -0.01774 0.01197 43 19 O 1S -0.00040 -0.00399 -0.00081 0.00404 -0.00204 44 1PX -0.00537 -0.01107 0.00006 0.00560 -0.01272 45 1PY -0.00017 -0.00413 -0.00937 0.00319 0.00614 46 1PZ 0.00218 0.00585 0.00365 -0.00358 0.00221 47 20 O 1S 0.00041 -0.00398 0.00084 0.00404 0.00205 48 1PX 0.00540 -0.01107 0.00002 0.00558 0.01273 49 1PY -0.00016 0.00406 -0.00939 -0.00320 0.00613 50 1PZ -0.00219 0.00582 -0.00369 -0.00358 -0.00222 51 21 C 1S 0.00001 -0.00630 0.00003 0.00850 0.00000 52 1PX -0.00001 0.00657 -0.00002 -0.00280 -0.00001 53 1PY 0.00441 -0.00002 -0.00423 -0.00001 0.01172 54 1PZ -0.00002 0.00141 0.00000 0.00821 0.00000 55 22 H 1S -0.00002 0.00744 -0.00003 -0.00432 -0.00001 56 23 H 1S 0.00001 0.00045 -0.00001 -0.01437 0.00000 56 V Eigenvalues -- 0.23013 1 1 C 1S 0.08504 2 1PX -0.03977 3 1PY 0.26210 4 1PZ 0.40344 5 2 C 1S 0.06978 6 1PX 0.00540 7 1PY -0.13548 8 1PZ 0.03404 9 3 C 1S -0.06973 10 1PX -0.00525 11 1PY -0.13552 12 1PZ -0.03404 13 4 C 1S -0.08516 14 1PX 0.03967 15 1PY 0.26232 16 1PZ -0.40347 17 5 H 1S -0.47279 18 6 H 1S 0.47300 19 7 C 1S -0.03917 20 1PX 0.03181 21 1PY 0.01510 22 1PZ -0.02469 23 8 H 1S 0.00152 24 9 H 1S 0.01258 25 10 C 1S 0.03894 26 1PX -0.03190 27 1PY 0.01524 28 1PZ 0.02473 29 11 H 1S -0.00132 30 12 H 1S -0.01236 31 13 H 1S -0.06701 32 14 H 1S 0.06693 33 15 C 1S 0.00978 34 1PX 0.03269 35 1PY 0.01775 36 1PZ 0.03806 37 16 H 1S 0.02316 38 17 C 1S -0.00972 39 1PX -0.03267 40 1PY 0.01781 41 1PZ -0.03807 42 18 H 1S -0.02321 43 19 O 1S 0.00147 44 1PX 0.00278 45 1PY -0.00131 46 1PZ -0.00935 47 20 O 1S -0.00147 48 1PX -0.00281 49 1PY -0.00132 50 1PZ 0.00936 51 21 C 1S -0.00002 52 1PX -0.00001 53 1PY -0.00651 54 1PZ -0.00001 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 -0.00314 1.00858 3 1PY 0.04992 -0.00264 1.00972 4 1PZ 0.04978 -0.00023 0.03665 1.02374 5 2 C 1S 0.22651 0.03497 0.18041 -0.39390 1.09983 6 1PX -0.04040 0.15960 -0.03053 0.06963 -0.00402 7 1PY -0.19773 -0.02523 -0.06677 0.28684 0.05695 8 1PZ 0.42498 0.06325 0.32236 -0.56657 -0.00627 9 3 C 1S -0.00154 -0.00149 0.00595 0.00557 -0.03695 10 1PX -0.00055 -0.02532 -0.00311 -0.00222 -0.00490 11 1PY -0.00872 -0.00016 0.01468 -0.01418 -0.02015 12 1PZ -0.00133 -0.00082 0.02374 0.01081 -0.00255 13 4 C 1S 0.32001 0.00033 -0.50818 0.00688 -0.00154 14 1PX 0.00147 0.96512 0.00265 0.07217 -0.00155 15 1PY 0.50818 -0.00368 -0.61043 0.02394 -0.00595 16 1PZ 0.00712 0.07201 -0.02423 0.13540 0.00556 17 5 H 1S 0.58496 -0.05630 0.46646 0.63281 -0.02037 18 6 H 1S -0.01737 -0.00203 0.02263 0.00224 0.04294 19 7 C 1S -0.00379 -0.00278 0.00000 0.00248 0.19666 20 1PX -0.00230 -0.01415 -0.00017 -0.01149 -0.37531 21 1PY -0.00107 -0.00385 0.00424 0.00738 0.13336 22 1PZ -0.00951 0.02833 -0.01289 0.01369 0.17692 23 8 H 1S 0.03631 -0.00398 0.02333 -0.04987 -0.00610 24 9 H 1S -0.00524 -0.00398 -0.00483 0.00913 -0.00394 25 10 C 1S -0.01509 -0.05211 0.00184 0.00779 -0.00096 26 1PX 0.00959 0.07721 -0.00604 0.00121 0.00530 27 1PY -0.01016 0.03181 -0.00853 0.01721 -0.00284 28 1PZ -0.00418 -0.05006 0.00067 -0.00341 -0.00171 29 11 H 1S 0.00605 0.02743 -0.00218 -0.00035 0.01742 30 12 H 1S 0.00283 -0.00227 0.00021 -0.00326 0.01803 31 13 H 1S 0.03671 0.00084 -0.04564 -0.00027 0.01528 32 14 H 1S -0.00846 -0.00195 -0.00107 0.00968 0.53532 33 15 C 1S -0.01455 0.04837 0.00191 0.01613 -0.00782 34 1PX -0.00717 0.06461 0.00788 0.00736 0.00198 35 1PY -0.00904 -0.03183 -0.00732 0.00878 -0.01085 36 1PZ -0.00607 0.06052 0.00174 0.00833 -0.00471 37 16 H 1S 0.00765 -0.02722 -0.00135 -0.00723 0.02198 38 17 C 1S 0.00072 -0.00234 0.00210 0.00128 0.20855 39 1PX -0.00860 0.00062 -0.00576 0.02456 0.29244 40 1PY 0.00048 0.00323 0.00605 0.00592 0.13890 41 1PZ -0.00361 -0.03169 -0.00841 0.00450 0.26508 42 18 H 1S 0.03440 0.01209 0.02237 -0.04836 -0.02370 43 19 O 1S -0.00047 0.00365 0.00074 0.00003 0.00164 44 1PX 0.00127 -0.00193 -0.00141 -0.00120 0.00859 45 1PY 0.00073 0.00741 0.00214 -0.00220 0.00244 46 1PZ 0.00284 -0.00892 -0.00193 -0.00187 -0.00847 47 20 O 1S -0.00433 0.00408 -0.00251 0.00543 0.00124 48 1PX -0.01104 0.01096 -0.00632 0.01369 -0.04658 49 1PY 0.00739 -0.00341 0.00490 -0.01072 -0.00864 50 1PZ 0.00052 -0.00633 0.00189 -0.00514 -0.05972 51 21 C 1S -0.00368 0.01254 0.00121 -0.00236 0.00769 52 1PX 0.00324 -0.00344 0.00056 -0.00508 0.01020 53 1PY 0.00288 -0.00596 0.00283 -0.00461 0.00568 54 1PZ -0.00682 0.01158 -0.00113 -0.00017 -0.01233 55 22 H 1S 0.00154 -0.00731 -0.00234 0.00126 -0.00541 56 23 H 1S 0.00500 -0.01599 -0.00195 0.00174 0.00796 6 7 8 9 10 6 1PX 0.96463 7 1PY 0.00505 1.07683 8 1PZ 0.00033 0.00302 0.98122 9 3 C 1S -0.00491 0.02015 -0.00254 1.09982 10 1PX -0.05630 0.00320 0.00510 -0.00397 0.96462 11 1PY -0.00322 0.00077 -0.00540 -0.05695 -0.00505 12 1PZ 0.00508 0.00541 -0.05406 -0.00628 0.00038 13 4 C 1S -0.00053 0.00872 -0.00133 0.22650 -0.04060 14 1PX -0.02532 0.00027 -0.00095 0.03509 0.15957 15 1PY 0.00308 0.01467 -0.02374 -0.18030 0.03058 16 1PZ -0.00221 0.01419 0.01080 -0.39394 0.06980 17 5 H 1S 0.00298 0.01147 -0.02921 0.04294 -0.00750 18 6 H 1S -0.00751 -0.03475 0.07457 -0.02037 0.00300 19 7 C 1S 0.35880 -0.15391 -0.17470 -0.00096 0.00334 20 1PX -0.51528 0.23098 0.29185 0.00532 0.00517 21 1PY 0.23229 -0.00726 -0.11287 0.00284 0.02080 22 1PZ 0.28691 -0.10965 -0.05523 -0.00172 -0.00265 23 8 H 1S -0.01158 0.00407 -0.00153 0.01743 0.03115 24 9 H 1S 0.00457 0.00211 0.01014 0.01803 0.02851 25 10 C 1S 0.00334 0.00989 0.00004 0.19666 0.35881 26 1PX 0.00516 0.00928 -0.00468 -0.37530 -0.51530 27 1PY -0.02079 0.01902 0.00852 -0.13340 -0.23234 28 1PZ -0.00265 -0.00526 0.00203 0.17692 0.28689 29 11 H 1S 0.03113 -0.01113 -0.01396 -0.00611 -0.01157 30 12 H 1S 0.02852 -0.01133 -0.01560 -0.00395 0.00455 31 13 H 1S 0.00190 -0.00707 0.00100 0.53531 -0.00638 32 14 H 1S -0.00649 0.82299 0.03293 0.01528 0.00190 33 15 C 1S 0.01023 0.01855 0.00990 0.20856 -0.34556 34 1PX -0.00709 -0.01161 -0.00290 0.29248 -0.32476 35 1PY 0.02674 0.02819 0.02392 -0.13899 0.21664 36 1PZ 0.00892 -0.00578 0.00677 0.26501 -0.38016 37 16 H 1S -0.03519 -0.01527 -0.02540 -0.02370 0.03357 38 17 C 1S -0.34557 -0.15951 -0.25174 -0.00782 0.01022 39 1PX -0.32476 -0.19976 -0.33345 0.00200 -0.00711 40 1PY -0.21653 -0.00678 -0.15767 0.01084 -0.02672 41 1PZ -0.38030 -0.15964 -0.19869 -0.00470 0.00891 42 18 H 1S 0.03356 0.01522 0.02213 0.02197 -0.03517 43 19 O 1S -0.00465 -0.00047 -0.00136 0.00122 0.00792 44 1PX -0.01688 -0.00867 -0.01255 -0.04658 0.05721 45 1PY -0.00808 -0.00356 -0.00574 0.00862 0.01311 46 1PZ 0.00815 0.00947 0.01039 -0.05970 0.06019 47 20 O 1S 0.00790 -0.01127 -0.01180 0.00165 -0.00466 48 1PX 0.05725 0.01712 0.03573 0.00860 -0.01689 49 1PY -0.01308 0.00378 0.01384 -0.00245 0.00809 50 1PZ 0.06025 0.03691 0.06032 -0.00847 0.00815 51 21 C 1S -0.01581 -0.00451 -0.01067 0.00770 -0.01582 52 1PX -0.01685 -0.00520 -0.01083 0.01021 -0.01685 53 1PY -0.02147 0.00423 -0.00186 -0.00571 0.02151 54 1PZ 0.02112 0.00516 0.01171 -0.01234 0.02113 55 22 H 1S 0.00682 0.00104 0.00660 -0.00541 0.00681 56 23 H 1S -0.00996 -0.00588 -0.00791 0.00795 -0.00994 11 12 13 14 15 11 1PY 1.07685 12 1PZ -0.00299 0.98123 13 4 C 1S 0.19762 0.42502 1.11711 14 1PX 0.02528 0.06339 -0.00352 1.00854 15 1PY -0.06661 -0.32221 -0.04994 0.00249 1.00973 16 1PZ -0.28671 -0.56670 0.04973 -0.00025 -0.03667 17 5 H 1S 0.03473 0.07457 -0.01736 -0.00231 -0.02262 18 6 H 1S -0.01147 -0.02921 0.58497 -0.05591 -0.46663 19 7 C 1S -0.00990 0.00004 -0.01504 -0.05213 -0.00181 20 1PX -0.00926 -0.00468 0.00951 0.07718 0.00599 21 1PY 0.01903 -0.00853 0.01021 -0.03179 -0.00849 22 1PZ 0.00525 0.00202 -0.00412 -0.05008 -0.00065 23 8 H 1S 0.01115 -0.01395 0.00603 0.02744 0.00217 24 9 H 1S 0.01134 -0.01558 0.00284 -0.00230 -0.00020 25 10 C 1S 0.15400 -0.17458 -0.00377 -0.00279 0.00000 26 1PX -0.23112 0.29167 -0.00229 -0.01416 0.00016 27 1PY -0.00734 0.11282 0.00106 0.00385 0.00422 28 1PZ 0.10972 -0.05514 -0.00953 0.02830 0.01289 29 11 H 1S -0.00408 -0.00156 0.03631 -0.00396 -0.02331 30 12 H 1S -0.00212 0.01014 -0.00523 -0.00401 0.00483 31 13 H 1S -0.82300 0.03274 -0.00846 -0.00194 0.00106 32 14 H 1S 0.00707 0.00100 0.03671 0.00096 0.04564 33 15 C 1S 0.15952 -0.25178 0.00071 -0.00236 -0.00211 34 1PX 0.19979 -0.33352 -0.00862 0.00061 0.00575 35 1PY -0.00682 0.15777 -0.00047 -0.00321 0.00607 36 1PZ 0.15959 -0.19863 -0.00358 -0.03172 0.00840 37 16 H 1S -0.01521 0.02217 0.03440 0.01210 -0.02236 38 17 C 1S -0.01854 0.00990 -0.01461 0.04836 -0.00195 39 1PX 0.01163 -0.00291 -0.00724 0.06461 -0.00793 40 1PY 0.02818 -0.02390 0.00900 0.03183 -0.00735 41 1PZ 0.00580 0.00678 -0.00614 0.06055 -0.00178 42 18 H 1S 0.01526 -0.02539 0.00768 -0.02723 0.00136 43 19 O 1S 0.01126 -0.01178 -0.00433 0.00408 0.00251 44 1PX -0.01712 0.03573 -0.01107 0.01092 0.00632 45 1PY 0.00378 -0.01383 -0.00740 0.00341 0.00491 46 1PZ -0.03690 0.06031 0.00053 -0.00637 -0.00189 47 20 O 1S 0.00048 -0.00137 -0.00048 0.00364 -0.00075 48 1PX 0.00868 -0.01257 0.00127 -0.00197 0.00141 49 1PY -0.00357 0.00576 -0.00073 -0.00741 0.00214 50 1PZ -0.00948 0.01039 0.00285 -0.00896 0.00193 51 21 C 1S 0.00452 -0.01068 -0.00369 0.01251 -0.00122 52 1PX 0.00521 -0.01084 0.00324 -0.00346 -0.00056 53 1PY 0.00421 0.00189 -0.00288 0.00596 0.00283 54 1PZ -0.00516 0.01172 -0.00683 0.01155 0.00112 55 22 H 1S -0.00104 0.00660 0.00154 -0.00731 0.00235 56 23 H 1S 0.00587 -0.00791 0.00501 -0.01601 0.00196 16 17 18 19 20 16 1PZ 1.02371 17 5 H 1S 0.00221 0.85460 18 6 H 1S 0.63272 -0.00668 0.85460 19 7 C 1S 0.00780 0.01893 0.00669 1.09420 20 1PX 0.00119 -0.03320 -0.00488 0.03135 1.05194 21 1PY -0.01721 0.01074 -0.00367 0.02654 0.02820 22 1PZ -0.00340 0.01580 0.00136 -0.01713 0.05545 23 8 H 1S -0.00035 -0.00705 0.00614 0.51428 0.05734 24 9 H 1S -0.00325 0.00595 0.00118 0.51041 0.64683 25 10 C 1S 0.00249 0.00672 0.01892 0.20316 -0.02257 26 1PX -0.01152 -0.00492 -0.03320 -0.02253 0.09061 27 1PY -0.00738 0.00367 -0.01075 0.43881 -0.00476 28 1PZ 0.01372 0.00138 0.01580 0.01063 -0.01575 29 11 H 1S -0.04987 0.00613 -0.00705 -0.00842 0.01086 30 12 H 1S 0.00911 0.00119 0.00594 -0.00415 0.00080 31 13 H 1S 0.00967 -0.01154 -0.01155 0.03362 -0.00457 32 14 H 1S -0.00025 -0.01155 -0.01154 -0.01238 0.01336 33 15 C 1S 0.00126 0.00567 0.02063 -0.01707 0.01310 34 1PX 0.02457 0.00229 0.02998 -0.01341 0.01203 35 1PY -0.00592 0.00117 -0.01141 -0.00392 0.00622 36 1PZ 0.00445 0.00263 0.02241 -0.00954 0.00701 37 16 H 1S -0.04837 0.00644 -0.00859 0.00248 -0.00205 38 17 C 1S 0.01612 0.02062 0.00570 -0.01698 0.02671 39 1PX 0.00735 0.02997 0.00232 0.01300 -0.02092 40 1PY -0.00879 0.01140 -0.00117 -0.01105 0.02636 41 1PZ 0.00831 0.02242 0.00266 -0.00220 0.03496 42 18 H 1S -0.00723 -0.00858 0.00642 -0.00429 -0.00127 43 19 O 1S 0.00544 -0.00029 0.00249 -0.00157 0.00363 44 1PX 0.01371 -0.00047 0.00147 0.00902 -0.00761 45 1PY 0.01073 -0.00050 0.00347 0.00178 -0.00007 46 1PZ -0.00516 -0.00072 -0.00465 -0.00286 0.00492 47 20 O 1S 0.00003 0.00249 -0.00029 0.01245 -0.02235 48 1PX -0.00120 0.00145 -0.00046 0.03794 -0.06184 49 1PY 0.00220 -0.00346 0.00049 -0.01202 0.02220 50 1PZ -0.00187 -0.00465 -0.00072 -0.00211 -0.00146 51 21 C 1S -0.00237 -0.00021 -0.00021 -0.00023 0.00156 52 1PX -0.00509 0.00185 0.00185 -0.00406 0.00702 53 1PY 0.00461 -0.00029 0.00029 -0.00805 0.01687 54 1PZ -0.00017 -0.00281 -0.00281 0.00239 -0.00565 55 22 H 1S 0.00126 0.00020 0.00020 0.00612 -0.00946 56 23 H 1S 0.00174 0.00729 0.00728 0.00074 -0.00038 21 22 23 24 25 21 1PY 1.00223 22 1PZ -0.00965 1.12278 23 8 H 1S 0.28040 -0.79093 0.86785 24 9 H 1S 0.27320 0.46566 0.02005 0.85861 25 10 C 1S -0.43883 0.01049 -0.00843 -0.00414 1.09421 26 1PX 0.00469 -0.01576 0.01087 0.00080 0.03134 27 1PY -0.74905 -0.00024 -0.00969 -0.00393 -0.02654 28 1PZ -0.00002 0.07096 0.00273 -0.00735 -0.01712 29 11 H 1S 0.00969 0.00273 -0.02207 0.03904 0.51425 30 12 H 1S 0.00394 -0.00735 0.03903 -0.02283 0.51043 31 13 H 1S -0.05858 0.00142 -0.00525 -0.00480 -0.01239 32 14 H 1S 0.00203 -0.00732 -0.00033 -0.00318 0.03362 33 15 C 1S 0.00684 -0.00753 0.00355 0.00282 -0.01698 34 1PX 0.00352 -0.01002 0.00670 0.00462 0.01300 35 1PY -0.00493 -0.00627 0.00034 0.00342 0.01105 36 1PZ 0.00989 -0.00412 0.00314 -0.00170 -0.00221 37 16 H 1S -0.00125 0.00325 -0.00138 0.00508 -0.00428 38 17 C 1S -0.00798 0.01141 -0.01211 0.04260 -0.01709 39 1PX 0.00015 0.00219 -0.00370 0.03065 -0.01341 40 1PY -0.00065 0.00754 -0.00684 0.02268 0.00392 41 1PZ 0.00044 0.00012 -0.01331 0.03587 -0.00955 42 18 H 1S -0.00214 -0.00387 0.01607 0.00102 0.00248 43 19 O 1S -0.00130 -0.00184 0.00127 0.00207 0.01245 44 1PX -0.00259 0.00155 0.00386 0.00101 0.03795 45 1PY -0.00119 0.00007 0.00122 0.00107 0.01202 46 1PZ -0.00268 -0.00039 -0.00100 0.00139 -0.00212 47 20 O 1S 0.00580 0.00406 0.00180 -0.00503 -0.00157 48 1PX 0.02065 0.01703 0.00825 -0.01971 0.00903 49 1PY -0.00773 -0.00286 -0.00240 0.00679 -0.00179 50 1PZ 0.00085 0.00269 0.00079 -0.00495 -0.00285 51 21 C 1S -0.00085 0.00075 0.00003 0.00120 -0.00023 52 1PX -0.00228 -0.00088 -0.00116 0.00289 -0.00406 53 1PY -0.00418 -0.00240 -0.00056 0.00676 0.00805 54 1PZ 0.00172 0.00002 0.00109 -0.00294 0.00239 55 22 H 1S 0.00283 0.00261 0.00161 -0.00249 0.00612 56 23 H 1S 0.00054 0.00012 -0.00026 0.00102 0.00074 26 27 28 29 30 26 1PX 1.05192 27 1PY -0.02823 1.00223 28 1PZ 0.05545 0.00962 1.12279 29 11 H 1S 0.05719 -0.28014 -0.79105 0.86785 30 12 H 1S 0.64686 -0.27343 0.46546 0.02006 0.85862 31 13 H 1S 0.01337 -0.00204 -0.00732 -0.00033 -0.00319 32 14 H 1S -0.00456 0.05859 0.00143 -0.00524 -0.00481 33 15 C 1S 0.02669 0.00797 0.01141 -0.01211 0.04259 34 1PX -0.02091 -0.00014 0.00219 -0.00370 0.03065 35 1PY -0.02636 -0.00064 -0.00754 0.00685 -0.02269 36 1PZ 0.03495 -0.00043 0.00011 -0.01333 0.03585 37 16 H 1S -0.00129 0.00213 -0.00384 0.01607 0.00102 38 17 C 1S 0.01311 -0.00685 -0.00754 0.00355 0.00283 39 1PX 0.01203 -0.00352 -0.01002 0.00670 0.00462 40 1PY -0.00624 -0.00494 0.00628 -0.00034 -0.00343 41 1PZ 0.00702 -0.00990 -0.00413 0.00315 -0.00170 42 18 H 1S -0.00205 0.00125 0.00325 -0.00138 0.00508 43 19 O 1S -0.02235 -0.00580 0.00406 0.00180 -0.00504 44 1PX -0.06185 -0.02066 0.01704 0.00825 -0.01971 45 1PY -0.02221 -0.00773 0.00286 0.00240 -0.00680 46 1PZ -0.00144 -0.00085 0.00269 0.00079 -0.00494 47 20 O 1S 0.00363 0.00131 -0.00184 0.00127 0.00207 48 1PX -0.00762 0.00259 0.00155 0.00385 0.00101 49 1PY 0.00008 -0.00119 -0.00007 -0.00122 -0.00107 50 1PZ 0.00492 0.00268 -0.00038 -0.00100 0.00139 51 21 C 1S 0.00156 0.00085 0.00075 0.00003 0.00120 52 1PX 0.00702 0.00228 -0.00088 -0.00116 0.00289 53 1PY -0.01688 -0.00419 0.00241 0.00056 -0.00676 54 1PZ -0.00565 -0.00172 0.00003 0.00109 -0.00294 55 22 H 1S -0.00946 -0.00283 0.00261 0.00161 -0.00248 56 23 H 1S -0.00039 -0.00054 0.00012 -0.00026 0.00102 31 32 33 34 35 31 13 H 1S 0.85897 32 14 H 1S 0.00534 0.85898 33 15 C 1S -0.00703 0.03699 1.12691 34 1PX -0.02402 0.00201 0.08365 0.79784 35 1PY -0.01201 0.05773 0.01042 -0.05720 0.96710 36 1PZ -0.00211 0.00130 -0.07572 0.07175 0.05637 37 16 H 1S -0.00075 -0.00684 0.55297 0.01485 -0.33170 38 17 C 1S 0.03700 -0.00704 0.21197 0.00333 0.43926 39 1PX 0.00200 -0.02403 0.00329 0.11543 0.00913 40 1PY -0.05775 0.01202 -0.43925 -0.00919 -0.71612 41 1PZ 0.00128 -0.00211 0.01493 -0.01098 -0.01650 42 18 H 1S -0.00684 -0.00074 -0.02657 0.01427 -0.02117 43 19 O 1S -0.00342 0.00284 0.07524 -0.25632 -0.07760 44 1PX -0.00918 -0.00697 0.35303 -0.59479 -0.21675 45 1PY -0.00227 -0.00693 0.12716 -0.26848 0.08488 46 1PZ 0.00631 0.00633 -0.10578 0.27197 0.04567 47 20 O 1S 0.00284 -0.00342 0.01272 0.02930 0.03573 48 1PX -0.00697 -0.00918 0.00415 -0.02965 -0.03618 49 1PY 0.00694 0.00227 0.06429 -0.02054 0.06507 50 1PZ 0.00633 0.00631 0.00058 0.04257 0.04054 51 21 C 1S -0.00320 -0.00319 0.01530 -0.04026 -0.04978 52 1PX -0.00152 -0.00152 -0.00759 0.01519 -0.02025 53 1PY -0.00707 0.00707 -0.04109 -0.05267 -0.03126 54 1PZ 0.00267 0.00267 -0.00296 0.00018 0.03288 55 22 H 1S -0.00124 -0.00124 0.04068 -0.06392 -0.01294 56 23 H 1S 0.00072 0.00072 0.00759 -0.02392 0.00258 36 37 38 39 40 36 1PZ 1.00728 37 16 H 1S -0.73412 0.86267 38 17 C 1S 0.01503 -0.02658 1.12690 39 1PX -0.01098 0.01426 0.08368 0.79780 40 1PY 0.01632 0.02119 -0.01043 0.05722 0.96712 41 1PZ 0.09398 -0.01349 -0.07567 0.07171 -0.05639 42 18 H 1S -0.01351 -0.00710 0.55293 0.01512 0.33186 43 19 O 1S 0.11956 -0.01078 0.01272 0.02929 -0.03573 44 1PX 0.34079 0.01146 0.00416 -0.02967 0.03619 45 1PY 0.11649 -0.04123 -0.06427 0.02057 0.06503 46 1PZ 0.01651 0.04635 0.00056 0.04255 -0.04050 47 20 O 1S -0.01698 0.01630 0.07527 -0.25640 0.07762 48 1PX 0.00806 0.03119 0.35312 -0.59490 0.21679 49 1PY 0.01049 -0.02316 -0.12717 0.26849 0.08489 50 1PZ -0.02138 0.00573 -0.10567 0.27174 -0.04557 51 21 C 1S 0.01199 0.03714 0.01532 -0.04027 0.04978 52 1PX -0.01284 0.03496 -0.00760 0.01522 0.02024 53 1PY 0.04630 -0.06833 0.04110 0.05268 -0.03130 54 1PZ 0.00261 -0.02862 -0.00297 0.00017 -0.03289 55 22 H 1S 0.03788 0.00067 0.04071 -0.06397 0.01297 56 23 H 1S 0.00572 -0.00773 0.00758 -0.02391 -0.00261 41 42 43 44 45 41 1PZ 1.00732 42 18 H 1S -0.73407 0.86267 43 19 O 1S -0.01698 0.01630 1.85959 44 1PX 0.00806 0.03121 -0.11467 1.39076 45 1PY -0.01048 0.02318 -0.23638 -0.01164 1.44207 46 1PZ -0.02135 0.00571 -0.02684 0.25882 -0.14647 47 20 O 1S 0.11952 -0.01081 0.02503 -0.03120 -0.01132 48 1PX 0.34066 0.01144 -0.03119 -0.04417 -0.01277 49 1PY -0.11640 0.04123 0.01136 0.01275 0.16965 50 1PZ 0.01676 0.04632 0.04779 -0.00689 0.02625 51 21 C 1S 0.01199 0.03717 0.06676 -0.14002 0.34213 52 1PX -0.01284 0.03499 0.11632 -0.01921 0.36814 53 1PY -0.04632 0.06836 -0.24611 0.25634 -0.43641 54 1PZ 0.00261 -0.02864 -0.11291 0.12864 -0.35984 55 22 H 1S 0.03789 0.00066 -0.00682 0.01404 -0.04628 56 23 H 1S 0.00570 -0.00773 0.01152 -0.04192 -0.02946 46 47 48 49 50 46 1PZ 1.79142 47 20 O 1S 0.04778 1.85950 48 1PX -0.00686 -0.11469 1.39063 49 1PY -0.02621 0.23641 0.01167 1.44222 50 1PZ 0.03172 -0.02699 0.25869 0.14662 1.79139 51 21 C 1S 0.14599 0.06681 -0.14006 -0.34214 0.14610 52 1PX 0.14300 0.11639 -0.01921 -0.36816 0.14311 53 1PY -0.34715 0.24616 -0.25632 -0.43610 0.34732 54 1PZ -0.03294 -0.11300 0.12871 0.35992 -0.03304 55 22 H 1S 0.04676 -0.00684 0.01403 0.04630 0.04674 56 23 H 1S -0.09188 0.01154 -0.04192 0.02942 -0.09193 51 52 53 54 55 51 21 C 1S 1.12089 52 1PX -0.09809 0.98432 53 1PY -0.00001 0.00000 0.68533 54 1PZ 0.10106 0.10765 0.00002 0.98272 55 22 H 1S 0.55520 -0.77179 -0.00001 -0.22502 0.86581 56 23 H 1S 0.56515 0.19382 0.00002 0.77561 -0.05428 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 1.00858 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 1.09983 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96463 7 1PY 0.00000 1.07683 8 1PZ 0.00000 0.00000 0.98122 9 3 C 1S 0.00000 0.00000 0.00000 1.09982 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07685 12 1PZ 0.00000 0.98123 13 4 C 1S 0.00000 0.00000 1.11711 14 1PX 0.00000 0.00000 0.00000 1.00854 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00973 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02371 17 5 H 1S 0.00000 0.85460 18 6 H 1S 0.00000 0.00000 0.85460 19 7 C 1S 0.00000 0.00000 0.00000 1.09420 20 1PX 0.00000 0.00000 0.00000 0.00000 1.05194 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00223 22 1PZ 0.00000 1.12278 23 8 H 1S 0.00000 0.00000 0.86785 24 9 H 1S 0.00000 0.00000 0.00000 0.85861 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.09421 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05192 27 1PY 0.00000 1.00223 28 1PZ 0.00000 0.00000 1.12279 29 11 H 1S 0.00000 0.00000 0.00000 0.86785 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85897 32 14 H 1S 0.00000 0.85898 33 15 C 1S 0.00000 0.00000 1.12691 34 1PX 0.00000 0.00000 0.00000 0.79784 35 1PY 0.00000 0.00000 0.00000 0.00000 0.96710 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.00728 37 16 H 1S 0.00000 0.86267 38 17 C 1S 0.00000 0.00000 1.12690 39 1PX 0.00000 0.00000 0.00000 0.79780 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96712 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.00732 42 18 H 1S 0.00000 0.86267 43 19 O 1S 0.00000 0.00000 1.85959 44 1PX 0.00000 0.00000 0.00000 1.39076 45 1PY 0.00000 0.00000 0.00000 0.00000 1.44207 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.79142 47 20 O 1S 0.00000 1.85950 48 1PX 0.00000 0.00000 1.39063 49 1PY 0.00000 0.00000 0.00000 1.44222 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.79139 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12089 52 1PX 0.00000 0.98432 53 1PY 0.00000 0.00000 0.68533 54 1PZ 0.00000 0.00000 0.00000 0.98272 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86581 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 1.00858 3 1PY 1.00972 4 1PZ 1.02374 5 2 C 1S 1.09983 6 1PX 0.96463 7 1PY 1.07683 8 1PZ 0.98122 9 3 C 1S 1.09982 10 1PX 0.96462 11 1PY 1.07685 12 1PZ 0.98123 13 4 C 1S 1.11711 14 1PX 1.00854 15 1PY 1.00973 16 1PZ 1.02371 17 5 H 1S 0.85460 18 6 H 1S 0.85460 19 7 C 1S 1.09420 20 1PX 1.05194 21 1PY 1.00223 22 1PZ 1.12278 23 8 H 1S 0.86785 24 9 H 1S 0.85861 25 10 C 1S 1.09421 26 1PX 1.05192 27 1PY 1.00223 28 1PZ 1.12279 29 11 H 1S 0.86785 30 12 H 1S 0.85862 31 13 H 1S 0.85897 32 14 H 1S 0.85898 33 15 C 1S 1.12691 34 1PX 0.79784 35 1PY 0.96710 36 1PZ 1.00728 37 16 H 1S 0.86267 38 17 C 1S 1.12690 39 1PX 0.79780 40 1PY 0.96712 41 1PZ 1.00732 42 18 H 1S 0.86267 43 19 O 1S 1.85959 44 1PX 1.39076 45 1PY 1.44207 46 1PZ 1.79142 47 20 O 1S 1.85950 48 1PX 1.39063 49 1PY 1.44222 50 1PZ 1.79139 51 21 C 1S 1.12089 52 1PX 0.98432 53 1PY 0.68533 54 1PZ 0.98272 55 22 H 1S 0.86581 56 23 H 1S 0.88408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159089 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854597 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854600 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.271151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867848 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858613 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271144 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858623 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858976 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899132 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899146 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862668 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483838 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483747 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773262 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865814 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884079 Mulliken charges: 1 1 C -0.159156 2 C -0.122514 3 C -0.122514 4 C -0.159089 5 H 0.145403 6 H 0.145400 7 C -0.271151 8 H 0.132152 9 H 0.141387 10 C -0.271144 11 H 0.132150 12 H 0.141377 13 H 0.141029 14 H 0.141024 15 C 0.100868 16 H 0.137331 17 C 0.100854 18 H 0.137332 19 O -0.483838 20 O -0.483747 21 C 0.226738 22 H 0.134186 23 H 0.115921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013753 2 C 0.018511 3 C 0.018516 4 C -0.013689 7 C 0.002388 10 C 0.002383 15 C 0.238199 17 C 0.238186 19 O -0.483838 20 O -0.483747 21 C 0.476845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2770 Y= 0.0007 Z= -0.0402 Tot= 2.2774 N-N= 3.880187932644D+02 E-N=-6.996353101913D+02 KE=-3.767615474221D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161064 -1.095864 2 O -1.105730 -1.061085 3 O -1.044134 -0.880893 4 O -0.965225 -0.968692 5 O -0.960622 -0.977956 6 O -0.952194 -0.970728 7 O -0.857384 -0.813741 8 O -0.802477 -0.762418 9 O -0.776107 -0.784110 10 O -0.764519 -0.803386 11 O -0.664127 -0.665828 12 O -0.639238 -0.620175 13 O -0.637753 -0.600805 14 O -0.617127 -0.571908 15 O -0.586899 -0.570439 16 O -0.558339 -0.553534 17 O -0.538728 -0.535967 18 O -0.519192 -0.512618 19 O -0.515034 -0.473624 20 O -0.509302 -0.489401 21 O -0.488208 -0.484670 22 O -0.485479 -0.504040 23 O -0.472096 -0.407695 24 O -0.469559 -0.454704 25 O -0.442216 -0.413170 26 O -0.418474 -0.423972 27 O -0.415920 -0.435081 28 O -0.380684 -0.365216 29 O -0.378946 -0.316832 30 O -0.350343 -0.319525 31 V 0.036996 -0.293519 32 V 0.061591 -0.199066 33 V 0.081792 -0.167006 34 V 0.113654 -0.178242 35 V 0.122842 -0.229341 36 V 0.126013 -0.214125 37 V 0.132979 -0.196153 38 V 0.135843 -0.212112 39 V 0.141725 -0.219127 40 V 0.148350 -0.204973 41 V 0.155018 -0.244249 42 V 0.165001 -0.120005 43 V 0.171553 -0.229262 44 V 0.190356 -0.272765 45 V 0.191213 -0.275390 46 V 0.195708 -0.269775 47 V 0.200287 -0.243832 48 V 0.203338 -0.252124 49 V 0.208810 -0.260430 50 V 0.209819 -0.273670 51 V 0.212788 -0.248359 52 V 0.224445 -0.266564 53 V 0.224944 -0.245893 54 V 0.227037 -0.257700 55 V 0.227431 -0.255458 56 V 0.230126 -0.230183 Total kinetic energy from orbitals=-3.767615474221D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C9H12O2|MW4015|16-Nov-201 7|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-3.5820019282,-0.6234032569,0.581 9605244|C,-2.0830945719,-0.7200320741,0.3891283508|C,-3.0518624778,1.6 891788549,0.1841154463|C,-4.0808210749,0.617414584,0.4770435028|H,-4.1 420530999,-1.5218029505,0.786232422|H,-5.1161378662,0.9004065575,0.579 6687899|C,-1.7599217083,-0.137664674,-1.0153493348|H,-0.6710600621,-0. 138608003,-1.1898383104|H,-2.1963074656,-0.7926944242,-1.7901522048|C, -2.3351390717,1.2928110208,-1.1370803082|H,-1.5378434715,2.0171749946, -1.3731263811|H,-3.0559268188,1.3455750432,-1.9722319456|H,-3.50475183 69,2.697267226,0.117704053|H,-1.7131409545,-1.7579141362,0.4971223024| C,-1.961455495,1.656412861,1.2897760655|H,-1.1972980192,2.4424714213,1 .1428337046|C,-1.3817060573,0.2146537896,1.4124837955|H,-0.2795735985, 0.1602171151,1.3366855055|O,-2.5132728093,1.9481845186,2.5919664823|O, -1.6558633708,-0.1826284479,2.7733889127|C,-2.6261680007,0.7203280134, 3.3357508012|H,-2.3146227342,0.9334793138,4.3670563091|H,-3.6357951768 ,0.3037488732,3.2135728268||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1 140572|RMSD=3.537e-009|RMSF=3.856e-005|Dipole=-0.0323054,-0.0891373,-0 .8909495|PG=C01 [X(C9H12O2)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:23:40 2017. 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: "H:\y3com\exercise (2)\E2endoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5820019282,-0.6234032569,0.5819605244 C,0,-2.0830945719,-0.7200320741,0.3891283508 C,0,-3.0518624778,1.6891788549,0.1841154463 C,0,-4.0808210749,0.617414584,0.4770435028 H,0,-4.1420530999,-1.5218029505,0.786232422 H,0,-5.1161378662,0.9004065575,0.5796687899 C,0,-1.7599217083,-0.137664674,-1.0153493348 H,0,-0.6710600621,-0.138608003,-1.1898383104 H,0,-2.1963074656,-0.7926944242,-1.7901522048 C,0,-2.3351390717,1.2928110208,-1.1370803082 H,0,-1.5378434715,2.0171749946,-1.3731263811 H,0,-3.0559268188,1.3455750432,-1.9722319456 H,0,-3.5047518369,2.697267226,0.117704053 H,0,-1.7131409545,-1.7579141362,0.4971223024 C,0,-1.961455495,1.656412861,1.2897760655 H,0,-1.1972980192,2.4424714213,1.1428337046 C,0,-1.3817060573,0.2146537896,1.4124837955 H,0,-0.2795735985,0.1602171151,1.3366855055 O,0,-2.5132728093,1.9481845186,2.5919664823 O,0,-1.6558633708,-0.1826284479,2.7733889127 C,0,-2.6261680007,0.7203280134,3.3357508012 H,0,-2.3146227342,0.9334793138,4.3670563091 H,0,-3.6357951768,0.3037488732,3.2135728268 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5544 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5545 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5532 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1028 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5466 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1028 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1044 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1061 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5588 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.444 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.44 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4398 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6533 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0187 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.328 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 107.2738 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.219 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.9442 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.7087 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.0186 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.4229 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 107.2914 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.2147 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.928 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.7032 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.0191 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 110.4309 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6527 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3278 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0194 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.3613 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.2393 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8964 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.1783 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.8288 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2662 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9031 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.3523 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.2451 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.8235 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.2693 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.177 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 112.0519 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.6726 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 111.6775 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.2564 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 103.8988 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9523 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.6792 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 112.0345 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 111.6927 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.2502 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9545 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 103.9002 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.8715 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.8757 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2703 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2962 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7436 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.297 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.753 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0132 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.6975 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.247 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 56.6499 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.3911 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.6644 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -123.2615 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0546 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9797 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9584 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.1165 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2779 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.3433 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7527 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.3523 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.0265 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.1226 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 60.9829 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 177.3617 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.5423 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -53.7631 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 178.2618 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 62.1633 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.3982 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -66.5769 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 177.3246 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.4342 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 54.5907 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -61.5078 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.6126 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.3184 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.3294 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.7396 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -56.7364 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 123.3326 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7379 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -177.2549 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.3698 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.1108 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.3722 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.0031 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.5471 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -60.9699 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -177.3453 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -178.2293 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 53.7793 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -62.1314 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 66.5965 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.3949 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -177.3056 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -54.5693 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.4393 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 61.5286 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 122.2384 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.4899 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -122.2476 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0098 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 117.2619 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.4777 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -117.2844 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0128 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0008 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 126.7351 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -120.1213 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -126.7563 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.022 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 113.1217 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 120.1001 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -113.1655 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0219 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 103.8943 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -135.1373 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -14.8639 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -103.8729 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 14.9025 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 135.1706 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 24.4252 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 138.9622 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -94.1821 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -24.4414 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -138.9778 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 94.1597 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 -3.582002 -0.623403 0.581961 2 6 0 -2.083095 -0.720032 0.389128 3 6 0 -3.051862 1.689179 0.184115 4 6 0 -4.080821 0.617415 0.477044 5 1 0 -4.142053 -1.521803 0.786232 6 1 0 -5.116138 0.900407 0.579669 7 6 0 -1.759922 -0.137665 -1.015349 8 1 0 -0.671060 -0.138608 -1.189838 9 1 0 -2.196307 -0.792694 -1.790152 10 6 0 -2.335139 1.292811 -1.137080 11 1 0 -1.537843 2.017175 -1.373126 12 1 0 -3.055927 1.345575 -1.972232 13 1 0 -3.504752 2.697267 0.117704 14 1 0 -1.713141 -1.757914 0.497122 15 6 0 -1.961455 1.656413 1.289776 16 1 0 -1.197298 2.442471 1.142834 17 6 0 -1.381706 0.214654 1.412484 18 1 0 -0.279574 0.160217 1.336686 19 8 0 -2.513273 1.948185 2.591966 20 8 0 -1.655863 -0.182628 2.773389 21 6 0 -2.626168 0.720328 3.335751 22 1 0 -2.314623 0.933479 4.367056 23 1 0 -3.635795 0.303749 3.213573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514346 0.000000 3 C 2.405694 2.604772 0.000000 4 C 1.341438 2.405702 1.514345 0.000000 5 H 1.078196 2.244958 3.444048 2.162313 0.000000 6 H 2.162308 3.444050 2.244963 1.078192 2.618895 7 C 2.471299 1.554397 2.538737 2.860761 3.291821 8 H 3.442075 2.196595 3.301026 3.869953 4.226805 9 H 2.752404 2.183429 3.284723 3.268023 3.309877 10 C 2.860358 2.538578 1.554464 2.471631 3.858254 11 H 3.869574 3.300779 2.196551 3.442266 4.895825 12 H 3.267649 3.284685 2.183555 2.753103 4.124397 13 H 3.353857 3.711161 1.107141 2.187868 4.318986 14 H 2.187911 1.107126 3.711145 3.353878 2.457427 15 C 2.885262 2.544298 1.553237 2.496350 3.887109 16 H 3.924408 3.369590 2.219459 3.476897 4.951184 17 C 2.496680 1.553332 2.544118 2.884872 3.320691 18 H 3.477025 2.219322 3.369232 3.923964 4.248640 19 O 3.434439 3.486679 2.480909 2.949755 4.237265 20 O 2.950703 2.481134 3.486662 3.434194 3.453016 21 C 3.209765 3.324477 3.324559 3.209177 3.718212 22 H 4.284517 4.314118 4.314116 4.283871 4.710649 23 H 2.790679 3.381788 3.382012 2.790166 3.079110 6 7 8 9 10 6 H 0.000000 7 C 3.858220 0.000000 8 H 4.895858 1.102754 0.000000 9 H 4.124082 1.104453 1.764819 0.000000 10 C 3.291681 1.546594 2.195655 2.189774 0.000000 11 H 4.226674 2.195599 2.330731 2.915965 1.102770 12 H 3.309810 2.189807 2.915910 2.311773 1.104444 13 H 2.457374 3.516402 4.216831 4.187096 2.216974 14 H 4.319013 2.216973 2.560063 2.529174 3.516308 15 C 3.320816 2.927957 3.322004 3.941984 2.482232 16 H 4.248814 3.410484 3.518559 4.479590 2.795426 17 C 3.887135 2.482247 2.720642 3.454736 2.927752 18 H 4.951092 2.795037 2.574079 3.789330 3.409932 19 O 3.452838 4.234505 4.695796 5.178402 3.790387 20 O 4.237791 3.790434 4.083986 4.635749 4.234396 21 C 3.718651 4.518695 5.004116 5.361800 4.518700 22 H 4.711039 5.515916 5.893195 6.395693 5.515892 23 H 3.079751 4.647314 5.326853 5.320862 4.647379 11 12 13 14 15 11 H 0.000000 12 H 1.764809 0.000000 13 H 2.560045 2.529100 0.000000 14 H 4.216617 4.187174 4.816894 0.000000 15 C 2.720413 3.454734 2.199749 3.513914 0.000000 16 H 2.574277 3.789633 2.537746 4.280920 1.106082 17 C 3.321609 3.941865 3.513851 2.199718 1.558793 18 H 3.517757 4.479079 4.280691 2.537560 2.251561 19 O 4.083893 4.635679 2.768778 4.331714 1.444068 20 O 4.695386 5.178465 4.331841 2.768790 2.382555 21 C 5.003977 5.361931 3.877631 3.877256 2.346084 22 H 5.893003 6.395774 4.752299 4.752028 3.180725 23 H 5.326823 5.321111 3.915419 3.914864 2.886885 16 17 18 19 20 16 H 0.000000 17 C 2.251641 0.000000 18 H 2.467485 1.106076 0.000000 19 O 2.018934 2.382593 3.124415 0.000000 20 O 3.124123 1.443973 2.018869 2.304003 0.000000 21 C 3.133103 2.345922 3.133128 1.439997 1.439817 22 H 3.731097 3.180651 3.731288 2.054272 2.054127 23 H 3.848164 2.886655 3.848055 2.085814 2.085774 21 22 23 21 C 0.000000 22 H 1.098219 0.000000 23 H 1.099005 1.863486 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 0.601131 0.670486 1.469907 2 6 0 0.724106 1.302345 0.099186 3 6 0 0.723955 -1.302428 0.098817 4 6 0 0.600381 -0.670952 1.469659 5 1 0 0.522645 1.309101 2.335076 6 1 0 0.522940 -1.309794 2.334749 7 6 0 2.040250 0.773367 -0.536500 8 1 0 2.156433 1.165614 -1.560565 9 1 0 2.901783 1.155804 0.039104 10 6 0 2.040165 -0.773227 -0.536711 11 1 0 2.156136 -1.165117 -1.560955 12 1 0 2.901760 -1.155969 0.038580 13 1 0 0.707151 -2.408502 0.144409 14 1 0 0.707122 2.408392 0.144991 15 6 0 -0.427785 -0.779360 -0.802540 16 1 0 -0.405075 -1.233620 -1.810780 17 6 0 -0.427715 0.779433 -0.802320 18 1 0 -0.404577 1.233864 -1.810468 19 8 0 -1.722729 -1.151965 -0.283294 20 8 0 -1.722726 1.152037 -0.283503 21 6 0 -2.325624 0.000206 0.335262 22 1 0 -3.388612 0.000199 0.059322 23 1 0 -2.107250 0.000227 1.412353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269349 1.1689601 1.0615539 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135973205349 1.267035439995 2.777722023789 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 1.368361498096 2.461074700053 0.187434150982 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 1.368076273156 -2.461231568457 0.186736207228 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 1.134554752416 -1.267915359228 2.777253050539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.987656156286 2.473842013793 4.412654883740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.988212640467 -2.475151351659 4.412036942809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.855514270469 1.461451810392 -1.013837560920 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 4.075067878160 2.202691924260 -2.949041258965 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 24 - 24 5.483574468663 2.184152860541 0.073896413084 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 C10 Shell 10 SP 6 bf 25 - 28 3.855353271878 -1.461187963834 -1.014237353909 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 H11 Shell 11 S 6 bf 29 - 29 4.074505987361 -2.201751798784 -2.949776946240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.483531737760 -2.184465031921 0.072905852468 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 31 - 31 1.336321247418 -4.551409080857 0.272893474076 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 H14 Shell 14 S 6 bf 32 - 32 1.336267271361 4.551201505061 0.273993199419 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 C15 Shell 15 SP 6 bf 33 - 36 -0.808395603584 -1.472776384712 -1.516580027945 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 H16 Shell 16 S 6 bf 37 - 37 -0.765480024052 -2.331204759375 -3.421877798835 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 C17 Shell 17 SP 6 bf 38 - 41 -0.808263900590 1.472915572601 -1.516165305646 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 H18 Shell 18 S 6 bf 42 - 42 -0.764539350422 2.331665660740 -3.421288383315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.255486304560 -2.176899006109 -0.535347345483 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.255479928018 2.177035293407 -0.535743453562 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.394792950835 0.000389298425 0.633552841880 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -6.403547904955 0.000376171925 0.112101767281 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 -3.982125145537 0.000428316486 2.668960090844 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 388.0187932644 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: "H:\y3com\exercise (2)\E2endoproduct.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=911121. 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) = -0.114057194668 A.U. after 2 cycles NFock= 1 Conv=0.48D-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=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.37D-04 Max=4.17D-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=2.52D-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 -- -1.16106 -1.10573 -1.04413 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80248 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63924 -0.63775 -0.61713 -0.58690 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51919 -0.51503 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46956 -0.44222 Alpha occ. eigenvalues -- -0.41847 -0.41592 -0.38068 -0.37895 -0.35034 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08179 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12601 0.13298 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15502 0.16500 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20029 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 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 -- -1.16106 -1.10573 -1.04413 -0.96523 -0.96062 1 1 C 1S 0.18593 -0.23413 -0.03727 0.40389 -0.16679 2 1PX -0.00689 -0.02728 0.00480 0.00421 -0.01033 3 1PY -0.04453 0.05460 -0.02882 -0.13003 -0.12685 4 1PZ -0.07804 0.07974 0.02212 0.03197 0.07899 5 2 C 1S 0.23149 -0.27157 -0.11100 0.00620 -0.43032 6 1PX -0.03475 -0.05164 0.04103 0.03773 -0.01632 7 1PY -0.07902 0.07889 -0.00670 -0.02615 -0.02833 8 1PZ -0.01069 -0.00221 0.01360 0.17130 0.01693 9 3 C 1S 0.23149 -0.27159 0.11084 0.00654 0.43040 10 1PX -0.03476 -0.05158 -0.04119 0.03773 0.01604 11 1PY 0.07903 -0.07888 -0.00673 0.02607 -0.02831 12 1PZ -0.01067 -0.00222 -0.01361 0.17128 -0.01698 13 4 C 1S 0.18594 -0.23412 0.03711 0.40401 0.16685 14 1PX -0.00680 -0.02739 -0.00486 0.00444 0.01032 15 1PY 0.04456 -0.05461 -0.02886 0.12993 -0.12681 16 1PZ -0.07803 0.07971 -0.02210 0.03197 -0.07904 17 5 H 1S 0.04946 -0.06542 -0.01753 0.16288 -0.08312 18 6 H 1S 0.04945 -0.06543 0.01748 0.16294 0.08314 19 7 C 1S 0.15620 -0.28663 -0.03060 -0.07412 -0.22765 20 1PX -0.05711 0.06274 0.01678 0.01078 0.07487 21 1PY -0.02723 0.04726 -0.01889 0.00832 -0.13144 22 1PZ 0.02191 -0.03371 -0.00455 0.05657 -0.03232 23 8 H 1S 0.05792 -0.10705 -0.01549 -0.06128 -0.10930 24 9 H 1S 0.05378 -0.10964 -0.01246 -0.01203 -0.10541 25 10 C 1S 0.15620 -0.28662 0.03023 -0.07394 0.22711 26 1PX -0.05711 0.06273 -0.01675 0.01072 -0.07498 27 1PY 0.02723 -0.04726 -0.01895 -0.00844 -0.13157 28 1PZ 0.02191 -0.03371 0.00451 0.05659 0.03226 29 11 H 1S 0.05792 -0.10706 0.01535 -0.06120 0.10909 30 12 H 1S 0.05378 -0.10962 0.01230 -0.01195 0.10514 31 13 H 1S 0.07130 -0.08596 0.05445 -0.00638 0.20690 32 14 H 1S 0.07131 -0.08594 -0.05451 -0.00656 -0.20687 33 15 C 1S 0.33651 -0.04056 0.18856 -0.31532 0.17641 34 1PX -0.05544 -0.18209 -0.11518 0.00641 0.11455 35 1PY 0.06921 0.00218 -0.10421 -0.03610 -0.10012 36 1PZ 0.08039 -0.00023 0.06246 0.07131 0.02957 37 16 H 1S 0.10627 -0.02234 0.07515 -0.16500 0.08903 38 17 C 1S 0.33660 -0.04038 -0.18831 -0.31554 -0.17583 39 1PX -0.05554 -0.18227 0.11496 0.00636 -0.11450 40 1PY -0.06918 -0.00207 -0.10429 0.03595 -0.10018 41 1PZ 0.08038 -0.00017 -0.06238 0.07133 -0.02962 42 18 H 1S 0.10631 -0.02230 -0.07508 -0.16513 -0.08880 43 19 O 1S 0.35877 0.34540 0.60395 0.01676 -0.18707 44 1PX 0.08941 -0.01336 0.08240 -0.16405 0.08245 45 1PY 0.16001 0.13578 0.07770 0.05817 -0.04059 46 1PZ 0.00513 0.02183 0.00320 0.12183 -0.03374 47 20 O 1S 0.35915 0.34615 -0.60336 0.01688 0.18680 48 1PX 0.08945 -0.01330 -0.08233 -0.16425 -0.08210 49 1PY -0.16009 -0.13591 0.07744 -0.05822 -0.04038 50 1PZ 0.00520 0.02190 -0.00326 0.12192 0.03352 51 21 C 1S 0.25686 0.27656 0.00020 0.30636 -0.00038 52 1PX 0.12949 0.08071 0.00005 -0.03018 0.00002 53 1PY 0.00009 0.00017 -0.25074 0.00008 0.12145 54 1PZ -0.08809 -0.09080 -0.00003 0.02293 -0.00001 55 22 H 1S 0.07029 0.09623 0.00007 0.14512 -0.00018 56 23 H 1S 0.09367 0.08473 0.00008 0.14997 -0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85738 -0.80248 -0.77611 -0.76452 1 1 C 1S -0.24541 -0.11392 -0.09896 -0.15144 -0.31417 2 1PX 0.03845 -0.02948 -0.02630 0.01261 0.01467 3 1PY 0.07652 0.04390 -0.07200 0.18191 -0.22670 4 1PZ -0.01199 -0.05700 0.00635 -0.19069 0.00008 5 2 C 1S -0.02912 0.08358 -0.05521 0.34747 -0.09696 6 1PX 0.15372 -0.07569 -0.18662 -0.00998 0.11887 7 1PY 0.01459 -0.02054 -0.00710 0.12655 -0.00993 8 1PZ -0.07417 -0.07181 -0.09441 0.01790 -0.23810 9 3 C 1S -0.02847 0.08350 0.05490 0.34757 0.09672 10 1PX 0.15371 -0.07571 0.18664 -0.00989 -0.11890 11 1PY -0.01464 0.02059 -0.00701 -0.12656 -0.00991 12 1PZ -0.07422 -0.07184 0.09438 0.01813 0.23809 13 4 C 1S -0.24520 -0.11395 0.09907 -0.15112 0.31427 14 1PX 0.03831 -0.02956 0.02630 0.01249 -0.01459 15 1PY -0.07671 -0.04382 -0.07180 -0.18208 -0.22660 16 1PZ -0.01210 -0.05703 -0.00616 -0.19076 -0.00003 17 5 H 1S -0.09769 -0.06197 -0.06654 -0.09524 -0.22653 18 6 H 1S -0.09755 -0.06202 0.06663 -0.09502 0.22658 19 7 C 1S 0.40916 -0.14006 -0.21832 -0.11665 0.30445 20 1PX 0.06033 -0.08874 -0.02109 -0.13979 0.04032 21 1PY -0.08178 0.03764 -0.11863 0.11914 0.16055 22 1PZ -0.02965 -0.00901 -0.02740 0.08485 -0.06063 23 8 H 1S 0.18877 -0.05695 -0.10730 -0.08613 0.20880 24 9 H 1S 0.18758 -0.09835 -0.13920 -0.06781 0.16872 25 10 C 1S 0.40950 -0.14012 0.21846 -0.11664 -0.30436 26 1PX 0.06022 -0.08874 0.02119 -0.13978 -0.04019 27 1PY 0.08158 -0.03760 -0.11853 -0.11917 0.16062 28 1PZ -0.02960 -0.00903 0.02726 0.08487 0.06060 29 11 H 1S 0.18894 -0.05697 0.10740 -0.08615 -0.20872 30 12 H 1S 0.18775 -0.09839 0.13927 -0.06779 -0.16868 31 13 H 1S -0.00791 0.02291 0.03001 0.22988 0.05664 32 14 H 1S -0.00825 0.02297 -0.03020 0.22983 -0.05680 33 15 C 1S -0.20258 0.18234 -0.32927 -0.15512 -0.06314 34 1PX 0.01961 0.16868 0.04336 0.08815 0.00286 35 1PY -0.02354 0.12965 0.17191 -0.18271 0.03101 36 1PZ -0.01528 -0.03499 0.03863 0.16138 0.07113 37 16 H 1S -0.07468 0.07429 -0.20383 -0.11097 -0.07559 38 17 C 1S -0.20297 0.18227 0.32937 -0.15475 0.06322 39 1PX 0.01949 0.16872 -0.04338 0.08810 -0.00291 40 1PY 0.02332 -0.12970 0.17175 0.18286 0.03090 41 1PZ -0.01531 -0.03496 -0.03874 0.16131 -0.07121 42 18 H 1S -0.07488 0.07426 0.20389 -0.11069 0.07564 43 19 O 1S 0.05879 -0.34460 0.11142 0.14497 -0.01167 44 1PX -0.15397 -0.10668 -0.28207 -0.02343 -0.02066 45 1PY 0.06572 0.14227 0.06182 -0.10013 0.00771 46 1PZ 0.08240 0.10654 0.17240 0.07480 0.04789 47 20 O 1S 0.05892 -0.34450 -0.11161 0.14487 0.01154 48 1PX -0.15423 -0.10681 0.28210 -0.02321 0.02069 49 1PY -0.06578 -0.14232 0.06164 0.10020 0.00763 50 1PZ 0.08252 0.10664 -0.17234 0.07463 -0.04791 51 21 C 1S 0.28365 0.44731 0.00018 -0.03724 0.00005 52 1PX -0.03488 -0.10198 -0.00002 0.00629 -0.00001 53 1PY 0.00010 0.00005 -0.24427 -0.00008 -0.02803 54 1PZ -0.01614 0.10595 0.00010 0.01431 0.00002 55 22 H 1S 0.14264 0.24071 0.00009 -0.02212 0.00003 56 23 H 1S 0.10588 0.24331 0.00013 -0.01293 0.00003 11 12 13 14 15 O O O O O Eigenvalues -- -0.66413 -0.63924 -0.63775 -0.61713 -0.58690 1 1 C 1S -0.07331 -0.19975 0.00240 0.00733 -0.01687 2 1PX -0.00749 -0.00644 -0.10476 -0.07520 0.06494 3 1PY -0.09191 -0.13761 0.10284 -0.18945 -0.05569 4 1PZ -0.23354 -0.12354 0.13521 0.01714 -0.17539 5 2 C 1S -0.04085 0.21661 -0.02363 -0.05366 -0.03359 6 1PX -0.03148 -0.08890 -0.12681 -0.11459 0.03296 7 1PY -0.24821 0.06601 0.15955 -0.15805 -0.06884 8 1PZ 0.05410 -0.14663 0.00050 -0.17593 0.12164 9 3 C 1S -0.04084 -0.21649 -0.02533 -0.05344 -0.03378 10 1PX -0.03152 0.08969 -0.12613 -0.11463 0.03287 11 1PY 0.24820 0.06732 -0.15898 0.15806 0.06883 12 1PZ 0.05415 0.14644 0.00158 -0.17598 0.12163 13 4 C 1S -0.07332 0.19972 0.00402 0.00718 -0.01674 14 1PX -0.00754 0.00721 -0.10475 -0.07511 0.06487 15 1PY 0.09201 -0.13666 -0.10389 0.18962 0.05560 16 1PZ -0.23355 0.12258 0.13607 0.01698 -0.17514 17 5 H 1S -0.18871 -0.21614 0.11685 -0.05864 -0.12779 18 6 H 1S -0.18876 0.21523 0.11846 -0.05894 -0.12752 19 7 C 1S 0.01385 -0.15178 0.03363 0.00503 0.00331 20 1PX -0.02136 -0.15604 0.17086 -0.14296 0.13504 21 1PY -0.13475 -0.07083 0.04478 -0.10913 -0.06571 22 1PZ 0.07891 0.01570 -0.11331 -0.21399 0.29101 23 8 H 1S -0.07995 -0.10934 0.10692 0.09867 -0.18857 24 9 H 1S -0.01126 -0.16127 0.07614 -0.17240 0.16063 25 10 C 1S 0.01385 0.15153 0.03478 0.00488 0.00342 26 1PX -0.02136 0.15459 0.17205 -0.14312 0.13519 27 1PY 0.13473 -0.07037 -0.04529 0.10928 0.06556 28 1PZ 0.07894 -0.01510 -0.11343 -0.21389 0.29090 29 11 H 1S -0.07993 0.10861 0.10773 0.09855 -0.18843 30 12 H 1S -0.01128 0.16052 0.07739 -0.17254 0.16069 31 13 H 1S -0.17883 -0.14108 0.09348 -0.13330 -0.05936 32 14 H 1S -0.17884 0.14026 0.09463 -0.13341 -0.05926 33 15 C 1S -0.04147 -0.02193 0.01523 0.00265 0.04147 34 1PX -0.00655 -0.22747 -0.08934 0.19240 -0.12291 35 1PY 0.18486 0.01311 -0.09105 -0.14620 -0.12219 36 1PZ 0.26350 -0.04950 0.16887 0.03891 -0.08702 37 16 H 1S -0.22890 0.01130 -0.06559 0.02592 0.10669 38 17 C 1S -0.04142 0.02186 0.01532 0.00267 0.04130 39 1PX -0.00663 0.22836 -0.08763 0.19229 -0.12289 40 1PY -0.18491 0.01244 0.09109 0.14621 0.12217 41 1PZ 0.26346 0.04831 0.16938 0.03881 -0.08683 42 18 H 1S -0.22888 -0.01076 -0.06581 0.02606 0.10645 43 19 O 1S -0.06737 0.03270 -0.10810 0.18591 0.02275 44 1PX 0.11185 0.21794 0.30439 -0.04259 0.13916 45 1PY 0.13063 -0.06784 -0.00952 -0.30325 -0.21990 46 1PZ 0.12748 -0.22028 0.15114 0.12303 -0.09108 47 20 O 1S -0.06739 -0.03174 -0.10836 0.18592 0.02285 48 1PX 0.11186 -0.22041 0.30277 -0.04257 0.13927 49 1PY -0.13068 -0.06773 0.00900 0.30338 0.22008 50 1PZ 0.12752 0.21925 0.15307 0.12292 -0.09104 51 21 C 1S -0.09217 -0.00037 0.07595 0.00848 0.11293 52 1PX 0.25070 -0.00072 0.19971 -0.09498 -0.24046 53 1PY 0.00000 0.25232 0.00103 0.00002 -0.00002 54 1PZ 0.02378 -0.00153 0.38585 0.23254 0.30595 55 22 H 1S -0.20538 0.00050 -0.14635 0.03242 0.17320 56 23 H 1S -0.00964 -0.00125 0.31006 0.14882 0.23328 16 17 18 19 20 O O O O O Eigenvalues -- -0.55834 -0.53873 -0.51919 -0.51503 -0.50930 1 1 C 1S 0.12717 -0.02440 0.02803 0.03556 0.00873 2 1PX -0.02354 0.11365 0.06808 -0.03511 -0.08924 3 1PY 0.08195 0.01266 -0.36879 0.00240 -0.19095 4 1PZ 0.15643 0.16383 -0.14676 -0.06760 -0.06269 5 2 C 1S -0.12301 -0.00845 0.01279 -0.01221 -0.01898 6 1PX -0.06402 0.23837 0.15503 -0.17521 -0.17533 7 1PY -0.13005 -0.01446 0.08892 -0.27928 0.06381 8 1PZ -0.09136 -0.11474 -0.02256 -0.02424 -0.03003 9 3 C 1S 0.12294 -0.00834 0.01295 0.01220 -0.01891 10 1PX 0.06381 0.23861 0.15629 0.17396 -0.17497 11 1PY -0.13011 0.01391 -0.09072 -0.27866 -0.06358 12 1PZ 0.09155 -0.11470 -0.02230 0.02436 -0.03005 13 4 C 1S -0.12719 -0.02463 0.02769 -0.03578 0.00886 14 1PX 0.02344 0.11366 0.06851 0.03468 -0.08907 15 1PY 0.08185 -0.01273 0.36886 0.00001 0.19099 16 1PZ -0.15651 0.16399 -0.14633 0.06848 -0.06276 17 5 H 1S 0.19267 0.08016 -0.23603 -0.01844 -0.11296 18 6 H 1S -0.19267 0.08020 -0.23602 0.01993 -0.11303 19 7 C 1S 0.02927 0.01145 -0.02183 0.06615 -0.06482 20 1PX 0.01345 -0.18091 -0.10544 0.04407 0.33834 21 1PY 0.00045 0.03246 0.25748 0.00539 0.22711 22 1PZ -0.10185 0.22635 -0.14074 -0.06423 0.07136 23 8 H 1S 0.08826 -0.14962 0.14850 0.07950 0.00599 24 9 H 1S -0.01389 -0.00076 -0.06262 0.03566 0.24815 25 10 C 1S -0.02928 0.01132 -0.02228 -0.06596 -0.06487 26 1PX -0.01291 -0.18098 -0.10576 -0.04347 0.33807 27 1PY 0.00045 -0.03250 -0.25737 0.00749 -0.22712 28 1PZ 0.10216 0.22639 -0.14021 0.06484 0.07159 29 11 H 1S -0.08844 -0.14971 0.14784 -0.08036 0.00569 30 12 H 1S 0.01428 -0.00089 -0.06277 -0.03552 0.24812 31 13 H 1S 0.15404 -0.01964 0.06833 0.21457 0.03773 32 14 H 1S -0.15403 -0.02015 0.06690 -0.21498 0.03789 33 15 C 1S -0.18762 -0.00688 -0.08234 -0.07682 0.06378 34 1PX -0.15939 0.06943 -0.16400 -0.03931 0.22113 35 1PY 0.06225 0.04955 -0.11934 -0.01375 0.03357 36 1PZ 0.23423 -0.19564 -0.10185 -0.31307 -0.03657 37 16 H 1S -0.27228 0.10922 0.06389 0.17667 0.05603 38 17 C 1S 0.18774 -0.00670 -0.08180 0.07736 0.06375 39 1PX 0.15941 0.06959 -0.16357 0.04009 0.22102 40 1PY 0.06227 -0.04952 0.11930 -0.01423 -0.03358 41 1PZ -0.23411 -0.19537 -0.09992 0.31412 -0.03603 42 18 H 1S 0.27231 0.10916 0.06284 -0.17723 0.05569 43 19 O 1S 0.07305 0.06097 -0.08177 0.09949 0.06795 44 1PX 0.24654 -0.06682 0.10481 -0.25151 -0.20396 45 1PY -0.13328 -0.00537 0.13175 -0.17506 -0.04628 46 1PZ -0.10605 0.18398 -0.08375 -0.27139 0.18182 47 20 O 1S -0.07309 0.06074 -0.08244 -0.09916 0.06783 48 1PX -0.24644 -0.06663 0.10628 0.25110 -0.20350 49 1PY -0.13309 0.00508 -0.13292 -0.17426 0.04619 50 1PZ 0.10595 0.18443 -0.08182 0.27164 0.18206 51 21 C 1S 0.00002 -0.03611 0.05134 -0.00012 -0.06358 52 1PX -0.00018 0.38695 0.12069 -0.00077 0.13336 53 1PY 0.27836 0.00018 0.00037 0.09568 -0.00002 54 1PZ -0.00003 0.22312 0.05435 -0.00044 -0.08555 55 22 H 1S 0.00014 -0.33896 -0.07240 0.00059 -0.11812 56 23 H 1S -0.00003 0.18603 0.08173 -0.00049 -0.07851 21 22 23 24 25 O O O O O Eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46956 -0.44222 1 1 C 1S 0.05430 -0.03614 0.04068 0.00529 -0.01020 2 1PX -0.01242 -0.06329 -0.01954 0.06884 -0.02574 3 1PY 0.22342 0.00960 0.01702 0.12698 -0.00668 4 1PZ -0.27489 0.22338 0.05091 -0.02484 -0.05550 5 2 C 1S -0.00767 -0.08491 0.02417 -0.01386 -0.04181 6 1PX -0.04973 -0.17868 -0.04246 0.15163 -0.20665 7 1PY -0.01567 0.37638 -0.15783 -0.09496 0.01928 8 1PZ 0.33866 -0.08539 -0.13230 0.07081 0.07780 9 3 C 1S -0.00811 0.08493 -0.02410 -0.01390 0.04180 10 1PX -0.05064 0.17864 0.04209 0.15196 0.20662 11 1PY 0.01350 0.37651 -0.15806 0.09466 0.01924 12 1PZ 0.33833 0.08726 0.13200 0.07115 -0.07764 13 4 C 1S 0.05413 0.03633 -0.04074 0.00516 0.01018 14 1PX -0.01281 0.06330 0.01927 0.06888 0.02588 15 1PY -0.22337 0.00830 0.01731 -0.12696 -0.00673 16 1PZ -0.27386 -0.22465 -0.05075 -0.02497 0.05546 17 5 H 1S -0.02979 0.12932 0.06546 0.04445 -0.04503 18 6 H 1S -0.02919 -0.12932 -0.06550 0.04434 0.04501 19 7 C 1S -0.02263 -0.02976 0.01848 -0.03202 -0.00744 20 1PX 0.06505 0.14862 -0.17822 -0.03697 0.34271 21 1PY -0.13646 0.01273 -0.00513 0.39528 -0.00960 22 1PZ -0.21300 -0.27021 -0.20266 -0.07386 0.19363 23 8 H 1S 0.11541 0.19122 0.14004 0.14261 -0.12301 24 9 H 1S -0.09563 -0.03084 -0.18058 0.03751 0.29049 25 10 C 1S -0.02278 0.02981 -0.01838 -0.03206 0.00742 26 1PX 0.06590 -0.14869 0.17830 -0.03671 -0.34265 27 1PY 0.13643 0.01394 -0.00428 -0.39527 -0.00944 28 1PZ -0.21425 0.26936 0.20290 -0.07325 -0.19370 29 11 H 1S 0.11634 -0.19089 -0.14044 0.14208 0.12308 30 12 H 1S -0.09568 0.03010 0.18052 0.03798 -0.29052 31 13 H 1S -0.00203 -0.24649 0.11377 -0.08074 -0.00045 32 14 H 1S -0.00341 0.24648 -0.11358 -0.08097 0.00051 33 15 C 1S -0.03311 0.03717 0.06779 0.04704 -0.03808 34 1PX -0.01519 0.01604 -0.16502 -0.03591 -0.14534 35 1PY 0.03332 0.01947 0.01959 0.36809 0.07666 36 1PZ -0.25002 -0.08668 -0.08224 0.04887 0.01441 37 16 H 1S 0.15703 0.07056 0.08466 -0.13081 -0.06395 38 17 C 1S -0.03288 -0.03743 -0.06787 0.04693 0.03811 39 1PX -0.01499 -0.01637 0.16513 -0.03555 0.14530 40 1PY -0.03336 0.01943 0.02033 -0.36804 0.07659 41 1PZ -0.25032 0.08530 0.08227 0.04921 -0.01438 42 18 H 1S 0.15730 -0.06970 -0.08443 -0.13114 0.06396 43 19 O 1S 0.03052 0.03224 -0.16140 0.09133 -0.05477 44 1PX -0.13458 -0.09059 0.08285 -0.01261 0.06704 45 1PY -0.01741 -0.00995 0.45094 -0.19775 0.33106 46 1PZ 0.04220 -0.14530 0.01082 -0.02041 -0.19549 47 20 O 1S 0.03066 -0.03216 0.16122 0.09163 0.05475 48 1PX -0.13495 0.09000 -0.08290 -0.01266 -0.06706 49 1PY 0.01740 -0.00993 0.45043 0.19870 0.33106 50 1PZ 0.04151 0.14535 -0.01083 -0.02022 0.19547 51 21 C 1S -0.01918 -0.00002 0.00004 -0.05209 0.00000 52 1PX 0.20543 0.00050 0.00024 -0.17527 0.00002 53 1PY -0.00005 0.03204 -0.22488 -0.00015 -0.03356 54 1PZ 0.10700 0.00028 -0.00022 0.18547 -0.00002 55 22 H 1S -0.19230 -0.00046 -0.00012 0.07151 -0.00001 56 23 H 1S 0.10456 0.00028 -0.00010 0.08692 -0.00003 26 27 28 29 30 O O O O O Eigenvalues -- -0.41847 -0.41592 -0.38068 -0.37895 -0.35034 1 1 C 1S 0.02925 -0.01611 0.01445 -0.01575 -0.00880 2 1PX -0.01174 0.00032 0.53027 -0.04841 0.39759 3 1PY 0.01452 -0.21274 -0.00974 -0.01428 0.00869 4 1PZ -0.31489 0.04007 0.01728 0.12658 0.05052 5 2 C 1S 0.02560 0.00613 -0.03535 0.04343 0.03714 6 1PX -0.20292 0.02153 -0.00619 -0.21028 -0.15253 7 1PY -0.02916 0.31182 0.04575 -0.03556 -0.04156 8 1PZ 0.30157 0.01671 0.06285 -0.20060 -0.06661 9 3 C 1S -0.02553 0.00623 -0.03455 -0.04403 0.03715 10 1PX 0.20295 0.02046 -0.01001 0.21011 -0.15254 11 1PY -0.03088 -0.31173 -0.04502 -0.03619 0.04161 12 1PZ -0.30143 0.01851 0.05932 0.20167 -0.06652 13 4 C 1S -0.02939 -0.01594 0.01368 0.01594 -0.00914 14 1PX 0.01175 0.00038 0.52931 0.05781 0.39760 15 1PY 0.01564 0.21263 0.00972 -0.01421 -0.00892 16 1PZ 0.31512 0.03825 0.01942 -0.12625 0.05037 17 5 H 1S -0.19688 -0.09350 -0.01931 0.08131 0.01135 18 6 H 1S 0.19634 -0.09469 -0.01777 -0.08156 0.01139 19 7 C 1S -0.01645 0.01497 -0.03817 0.00001 -0.04565 20 1PX 0.14917 0.01382 0.05886 0.11285 0.10482 21 1PY -0.02219 -0.28131 -0.05295 -0.00535 -0.01789 22 1PZ -0.29000 -0.02102 -0.07822 0.08422 -0.04844 23 8 H 1S 0.23009 -0.06237 0.03576 -0.06901 0.01641 24 9 H 1S -0.04663 -0.07311 -0.03008 0.11747 0.02323 25 10 C 1S 0.01652 0.01484 -0.03814 -0.00067 -0.04566 26 1PX -0.14901 0.01471 0.06096 -0.11183 0.10487 27 1PY -0.02047 0.28146 0.05306 -0.00457 0.01791 28 1PZ 0.28983 -0.02269 -0.07661 -0.08553 -0.04848 29 11 H 1S -0.23045 -0.06098 0.03448 0.06966 0.01644 30 12 H 1S 0.04615 -0.07345 -0.02788 -0.11792 0.02324 31 13 H 1S -0.00123 0.27245 0.02261 0.01390 -0.01831 32 14 H 1S 0.00284 0.27240 0.02294 -0.01366 -0.01826 33 15 C 1S 0.00507 0.02750 0.05572 -0.02503 0.01756 34 1PX 0.01557 -0.04801 0.02275 -0.12042 0.10302 35 1PY -0.01375 0.35670 -0.01710 -0.01655 -0.05702 36 1PZ 0.05112 -0.00418 0.01111 -0.21072 0.11992 37 16 H 1S -0.03914 -0.11411 0.04064 0.18310 -0.08343 38 17 C 1S -0.00490 0.02753 0.05522 0.02599 0.01758 39 1PX -0.01580 -0.04793 0.02056 0.12077 0.10305 40 1PY -0.01571 -0.35665 0.01741 -0.01608 0.05695 41 1PZ -0.05111 -0.00384 0.00736 0.21092 0.11995 42 18 H 1S 0.03848 -0.11446 0.04387 -0.18227 -0.08342 43 19 O 1S 0.00280 0.05725 -0.01123 -0.02032 0.01263 44 1PX 0.15129 -0.07785 0.15284 0.22672 -0.18600 45 1PY -0.04945 -0.11718 -0.03984 -0.15312 0.06146 46 1PZ 0.18698 -0.03089 0.34748 0.42627 -0.39191 47 20 O 1S -0.00247 0.05727 -0.01161 0.02012 0.01268 48 1PX -0.15167 -0.07710 0.15672 -0.22381 -0.18589 49 1PY -0.04885 0.11732 0.04269 -0.15248 -0.06158 50 1PZ -0.18726 -0.03010 0.35484 -0.42001 -0.39184 51 21 C 1S -0.00014 -0.05502 0.00650 0.00007 0.03134 52 1PX -0.00015 -0.06614 -0.09267 -0.00081 0.13700 53 1PY 0.01160 0.00000 0.00032 -0.03777 -0.00003 54 1PZ 0.00043 0.13351 -0.12793 -0.00110 0.16098 55 22 H 1S -0.00006 -0.00882 0.13223 0.00117 -0.17458 56 23 H 1S 0.00027 0.07336 -0.19355 -0.00167 0.22680 31 32 33 34 35 V V V V V Eigenvalues -- 0.03700 0.06159 0.08179 0.11365 0.12284 1 1 C 1S -0.00017 -0.01136 0.02532 -0.00213 0.04040 2 1PX -0.67329 0.01595 -0.01546 -0.04612 -0.02038 3 1PY -0.00359 -0.00981 0.02020 -0.00438 0.06116 4 1PZ -0.05832 0.01941 -0.04596 0.01395 -0.06598 5 2 C 1S 0.00344 -0.03600 0.03194 -0.06446 -0.01984 6 1PX -0.05754 0.01678 0.07796 0.32555 0.02241 7 1PY -0.00380 0.02240 -0.01675 0.04842 0.06600 8 1PZ -0.01004 0.05046 -0.07215 0.12848 -0.04200 9 3 C 1S -0.00329 0.03603 0.03190 -0.06432 0.02006 10 1PX 0.05753 -0.01680 0.07804 0.32551 -0.02248 11 1PY -0.00367 0.02242 0.01675 -0.04825 0.06616 12 1PZ 0.01017 -0.05053 -0.07205 0.12849 0.04120 13 4 C 1S -0.00040 0.01139 0.02535 -0.00206 -0.04026 14 1PX 0.67331 -0.01595 -0.01564 -0.04609 0.02042 15 1PY -0.00367 -0.00982 -0.02016 0.00456 0.06102 16 1PZ 0.05822 -0.01944 -0.04597 0.01405 0.06560 17 5 H 1S 0.00303 -0.00073 0.01286 -0.02255 -0.03072 18 6 H 1S -0.00268 0.00073 0.01283 -0.02254 0.03094 19 7 C 1S 0.05246 0.03091 -0.06629 -0.04618 -0.02443 20 1PX -0.09834 -0.06529 0.11391 0.11947 0.00680 21 1PY 0.05803 0.04591 -0.03882 -0.03715 0.06020 22 1PZ 0.05267 0.02790 -0.05528 -0.04431 -0.00027 23 8 H 1S -0.03003 0.00265 -0.02763 -0.00675 -0.01345 24 9 H 1S 0.00301 -0.02284 0.00695 -0.06061 -0.00809 25 10 C 1S -0.05248 -0.03092 -0.06630 -0.04617 0.02429 26 1PX 0.09843 0.06531 0.11389 0.11957 -0.00649 27 1PY 0.05805 0.04593 0.03878 0.03738 0.06029 28 1PZ -0.05269 -0.02791 -0.05527 -0.04436 0.00009 29 11 H 1S 0.03001 -0.00266 -0.02764 -0.00671 0.01329 30 12 H 1S -0.00300 0.02284 0.00694 -0.06056 0.00814 31 13 H 1S 0.00121 0.03032 0.01436 -0.00008 0.11436 32 14 H 1S -0.00127 -0.03033 0.01436 -0.00016 -0.11431 33 15 C 1S 0.06055 -0.07501 -0.15464 0.08422 0.33107 34 1PX 0.09247 0.28770 0.35329 0.30132 -0.14324 35 1PY -0.04576 0.23948 0.08171 -0.03964 0.55374 36 1PZ 0.06793 -0.17135 -0.18754 0.08523 0.02556 37 16 H 1S -0.03361 0.06853 -0.03099 -0.04032 -0.01264 38 17 C 1S -0.06061 0.07503 -0.15475 0.08438 -0.33126 39 1PX -0.09243 -0.28774 0.35334 0.30120 0.14292 40 1PY -0.04577 0.23952 -0.08173 0.03973 0.55356 41 1PZ -0.06805 0.17132 -0.18753 0.08550 -0.02581 42 18 H 1S 0.03359 -0.06857 -0.03099 -0.04039 0.01238 43 19 O 1S 0.00693 0.19795 0.15768 -0.03199 -0.02908 44 1PX -0.00304 0.09708 0.26869 0.16683 -0.06694 45 1PY 0.01082 0.25697 0.30531 -0.21644 -0.13857 46 1PZ -0.00873 0.10061 -0.05525 -0.15623 0.02124 47 20 O 1S -0.00689 -0.19798 0.15775 -0.03204 0.02900 48 1PX 0.00314 -0.09715 0.26875 0.16664 0.06706 49 1PY 0.01075 0.25675 -0.30534 0.21643 -0.13826 50 1PZ 0.00875 -0.10075 -0.05509 -0.15620 -0.02122 51 21 C 1S 0.00000 -0.00003 -0.20993 0.27707 0.00015 52 1PX -0.00002 -0.00004 -0.20653 0.32442 0.00016 53 1PY 0.00449 0.60066 0.00001 -0.00012 -0.06222 54 1PZ 0.00005 0.00002 0.21223 -0.29733 -0.00013 55 22 H 1S 0.00000 -0.00003 0.13146 0.04521 0.00001 56 23 H 1S -0.00001 0.00001 0.05386 0.00887 -0.00003 36 37 38 39 40 V V V V V Eigenvalues -- 0.12601 0.13298 0.13584 0.14172 0.14835 1 1 C 1S -0.09636 0.03398 -0.01789 0.04401 -0.12843 2 1PX -0.03135 -0.03402 0.03544 0.17298 0.02384 3 1PY -0.07865 0.02774 0.01345 0.04795 -0.20892 4 1PZ 0.22151 -0.09279 0.03346 -0.06102 0.23251 5 2 C 1S -0.07935 0.05821 -0.11665 0.06967 0.01404 6 1PX 0.04590 0.38133 -0.07712 -0.41255 -0.17334 7 1PY 0.05358 -0.02274 0.13582 -0.04756 -0.06614 8 1PZ 0.42210 -0.15609 0.17522 -0.22633 0.32192 9 3 C 1S -0.07909 0.05864 0.11665 -0.06920 -0.01381 10 1PX 0.04561 0.38075 0.07647 0.41316 0.17369 11 1PY -0.05330 0.02324 0.13588 -0.04716 -0.06587 12 1PZ 0.42189 -0.15635 -0.17565 0.22654 -0.32184 13 4 C 1S -0.09640 0.03405 0.01805 -0.04409 0.12837 14 1PX -0.03126 -0.03380 -0.03533 -0.17311 -0.02387 15 1PY 0.07879 -0.02741 0.01336 0.04807 -0.20880 16 1PZ 0.22166 -0.09264 -0.03369 0.06148 -0.23238 17 5 H 1S -0.10323 0.04998 -0.03020 -0.00291 0.06807 18 6 H 1S -0.10312 0.05007 0.03027 0.00273 -0.06812 19 7 C 1S 0.05663 -0.09244 -0.11666 0.03101 0.19150 20 1PX -0.12674 0.27918 -0.13707 -0.14279 -0.20250 21 1PY 0.03660 -0.07467 0.55948 0.11999 -0.19307 22 1PZ 0.09532 -0.11743 0.07663 0.03573 0.11764 23 8 H 1S 0.08521 -0.05786 -0.03075 -0.04113 0.07482 24 9 H 1S -0.02926 -0.10010 -0.06823 0.06011 0.01187 25 10 C 1S 0.05686 -0.09227 0.11673 -0.03126 -0.19158 26 1PX -0.12664 0.27913 0.13686 0.14339 0.20270 27 1PY -0.03583 0.07513 0.55944 0.12014 -0.19299 28 1PZ 0.09526 -0.11746 -0.07642 -0.03591 -0.11786 29 11 H 1S 0.08528 -0.05783 0.03070 0.04116 -0.07490 30 12 H 1S -0.02913 -0.09993 0.06843 -0.06032 -0.01193 31 13 H 1S -0.01439 -0.01895 0.10012 0.00930 -0.05840 32 14 H 1S -0.01476 -0.01908 -0.10009 -0.00927 0.05840 33 15 C 1S 0.10853 0.12927 -0.13651 0.22674 0.04424 34 1PX 0.15543 -0.12039 -0.05805 0.29577 0.07315 35 1PY -0.09272 -0.10190 -0.02275 -0.08089 0.13045 36 1PZ 0.21906 0.20657 -0.10753 0.19963 -0.10218 37 16 H 1S 0.12936 0.08231 -0.00569 -0.05167 -0.10681 38 17 C 1S 0.10819 0.12992 0.13614 -0.22654 -0.04423 39 1PX 0.15593 -0.11977 0.05787 -0.29604 -0.07328 40 1PY 0.09367 0.10174 -0.02305 -0.08066 0.13046 41 1PZ 0.21932 0.20696 0.10697 -0.19935 0.10233 42 18 H 1S 0.12940 0.08218 0.00550 0.05187 0.10698 43 19 O 1S 0.04203 -0.01036 -0.02087 0.01525 -0.01282 44 1PX -0.09034 -0.19822 0.09265 -0.00816 0.12831 45 1PY 0.16805 0.09494 -0.03554 0.00617 -0.07407 46 1PZ 0.01798 0.09046 -0.04017 -0.04843 -0.07589 47 20 O 1S 0.04215 -0.01028 0.02087 -0.01530 0.01283 48 1PX -0.09029 -0.19830 -0.09236 0.00781 -0.12842 49 1PY -0.16835 -0.09497 -0.03533 0.00607 -0.07410 50 1PZ 0.01795 0.09036 0.04011 0.04860 0.07595 51 21 C 1S -0.17800 -0.14061 0.00009 -0.00009 -0.00006 52 1PX -0.20015 -0.20243 0.00014 -0.00016 -0.00009 53 1PY -0.00011 -0.00004 -0.17172 -0.01427 -0.24601 54 1PZ 0.14915 0.14427 -0.00009 0.00010 0.00005 55 22 H 1S -0.02662 -0.09210 0.00007 -0.00010 -0.00005 56 23 H 1S 0.04802 0.00250 -0.00001 -0.00002 0.00003 41 42 43 44 45 V V V V V Eigenvalues -- 0.15502 0.16500 0.17155 0.19036 0.19121 1 1 C 1S -0.18112 -0.06928 -0.05526 -0.00488 -0.01536 2 1PX -0.02824 0.01332 -0.03262 0.00169 0.02231 3 1PY -0.12383 -0.15840 -0.24430 -0.00272 -0.00430 4 1PZ 0.30646 0.13977 0.11409 -0.05260 -0.04937 5 2 C 1S 0.34958 0.05206 0.27243 -0.01487 -0.04015 6 1PX 0.00964 -0.12054 0.12034 -0.03472 -0.01619 7 1PY -0.32654 -0.08371 -0.24978 0.01565 -0.02072 8 1PZ 0.12650 0.18301 -0.01132 -0.06619 -0.05397 9 3 C 1S 0.34974 -0.05237 -0.27226 -0.01466 -0.04019 10 1PX 0.00911 0.12080 -0.12005 -0.03462 -0.01619 11 1PY 0.32666 -0.08399 -0.24967 -0.01550 0.02069 12 1PZ 0.12627 -0.18309 0.01125 -0.06626 -0.05389 13 4 C 1S -0.18109 0.06947 0.05517 -0.00491 -0.01540 14 1PX -0.02831 -0.01332 0.03256 0.00166 0.02231 15 1PY 0.12376 -0.15847 -0.24421 0.00282 0.00429 16 1PZ 0.30642 -0.14006 -0.11409 -0.05254 -0.04935 17 5 H 1S -0.03633 0.05409 0.12965 0.05231 0.05284 18 6 H 1S -0.03628 -0.05409 -0.12960 0.05236 0.05285 19 7 C 1S -0.09828 -0.02196 -0.23718 -0.01815 -0.00885 20 1PX 0.19097 -0.05644 0.28182 0.15970 -0.01111 21 1PY -0.04419 0.10729 0.19118 -0.01429 -0.00164 22 1PZ -0.05701 0.03835 -0.09498 0.40555 0.00082 23 8 H 1S 0.03072 0.02411 0.00841 0.40334 -0.00066 24 9 H 1S -0.03971 0.00214 -0.05792 -0.35569 0.01658 25 10 C 1S -0.09822 0.02203 0.23710 -0.01833 -0.00881 26 1PX 0.19083 0.05638 -0.28142 0.16002 -0.01116 27 1PY 0.04424 0.10728 0.19121 0.01401 0.00166 28 1PZ -0.05703 -0.03831 0.09524 0.40554 0.00084 29 11 H 1S 0.03068 -0.02417 -0.00818 0.40343 -0.00065 30 12 H 1S -0.03957 -0.00218 0.05755 -0.35578 0.01657 31 13 H 1S 0.07112 -0.04430 -0.03906 -0.00186 0.05115 32 14 H 1S 0.07110 0.04420 0.03907 -0.00184 0.05116 33 15 C 1S -0.12373 0.14044 0.11086 0.01349 -0.14454 34 1PX -0.11493 -0.28824 0.17632 -0.00506 -0.02706 35 1PY 0.07119 -0.10041 0.03854 -0.00508 0.09097 36 1PZ -0.08847 0.18324 -0.03579 -0.05042 0.16785 37 16 H 1S 0.05677 0.02715 -0.12066 -0.06126 0.27500 38 17 C 1S -0.12338 -0.14026 -0.11077 0.01360 -0.14468 39 1PX -0.11419 0.28846 -0.17637 -0.00494 -0.02719 40 1PY -0.07130 -0.10028 0.03860 0.00511 -0.09105 41 1PZ -0.08850 -0.18303 0.03581 -0.05046 0.16796 42 18 H 1S 0.05650 -0.02724 0.12064 -0.06138 0.27522 43 19 O 1S -0.01191 -0.01020 0.01472 0.00107 -0.02666 44 1PX 0.03716 -0.30948 0.05740 0.00221 -0.02018 45 1PY -0.04696 0.06285 -0.00888 0.00279 -0.02247 46 1PZ 0.00473 0.17746 -0.04665 0.00511 0.00486 47 20 O 1S -0.01190 0.01018 -0.01472 0.00109 -0.02669 48 1PX 0.03749 0.30949 -0.05747 0.00221 -0.02016 49 1PY 0.04707 0.06285 -0.00889 -0.00280 0.02251 50 1PZ 0.00447 -0.17749 0.04668 0.00510 0.00484 51 21 C 1S 0.04782 0.00004 0.00001 -0.03096 -0.40809 52 1PX 0.05773 0.00011 -0.00007 0.02540 0.27203 53 1PY 0.00028 0.42865 -0.07414 -0.00001 0.00003 54 1PZ -0.02165 -0.00003 0.00002 -0.00588 -0.23171 55 22 H 1S 0.01850 0.00009 -0.00008 0.04371 0.46693 56 23 H 1S -0.03167 -0.00004 -0.00001 0.02169 0.43388 46 47 48 49 50 V V V V V Eigenvalues -- 0.19571 0.20029 0.20334 0.20881 0.20982 1 1 C 1S 0.00967 0.02319 0.07793 0.36285 -0.09383 2 1PX -0.00825 -0.00875 -0.00879 0.01043 -0.00035 3 1PY 0.00285 0.01256 -0.16183 -0.25577 -0.05456 4 1PZ 0.07650 0.03234 0.00179 -0.05858 -0.09074 5 2 C 1S 0.09403 0.04600 -0.01958 -0.26755 -0.25903 6 1PX 0.02726 0.01570 -0.01363 0.01967 0.04430 7 1PY 0.03768 0.06129 -0.09183 -0.13690 -0.30401 8 1PZ 0.06814 0.02048 0.03131 -0.07268 0.03255 9 3 C 1S 0.09405 0.04594 0.01956 0.26764 -0.25892 10 1PX 0.02723 0.01566 0.01370 -0.01962 0.04432 11 1PY -0.03771 -0.06118 -0.09193 -0.13696 0.30396 12 1PZ 0.06809 0.02052 -0.03132 0.07267 0.03268 13 4 C 1S 0.00972 0.02331 -0.07791 -0.36281 -0.09395 14 1PX -0.00820 -0.00873 0.00865 -0.01094 -0.00050 15 1PY -0.00290 -0.01234 -0.16184 -0.25582 0.05443 16 1PZ 0.07653 0.03232 -0.00187 0.05854 -0.09066 17 5 H 1S -0.07830 -0.04779 0.02904 -0.10668 0.16678 18 6 H 1S -0.07836 -0.04775 -0.02904 0.10658 0.16675 19 7 C 1S 0.02632 0.02261 0.00371 0.03207 -0.06692 20 1PX 0.01874 0.00985 -0.00207 -0.08037 -0.06629 21 1PY 0.00762 0.00596 0.03434 0.05941 -0.01075 22 1PZ -0.05121 -0.01852 -0.02562 -0.09354 -0.00454 23 8 H 1S -0.05526 -0.03030 -0.02633 -0.12889 0.04724 24 9 H 1S -0.00702 -0.01437 0.00073 0.06487 0.09094 25 10 C 1S 0.02631 0.02262 -0.00364 -0.03207 -0.06694 26 1PX 0.01871 0.00981 0.00207 0.08041 -0.06636 27 1PY -0.00759 -0.00601 0.03429 0.05937 0.01078 28 1PZ -0.05122 -0.01854 0.02556 0.09350 -0.00479 29 11 H 1S -0.05526 -0.03032 0.02622 0.12883 0.04703 30 12 H 1S -0.00699 -0.01436 -0.00074 -0.06486 0.09115 31 13 H 1S -0.10916 -0.09225 -0.10795 -0.32893 0.45883 32 14 H 1S -0.10913 -0.09241 0.10786 0.32883 0.45897 33 15 C 1S 0.22723 0.07068 -0.21294 0.04912 0.11062 34 1PX -0.04707 -0.02501 0.05352 -0.05293 0.00657 35 1PY -0.15637 -0.04894 0.17620 0.01091 -0.10737 36 1PZ -0.22296 -0.02195 0.34409 -0.14215 -0.04652 37 16 H 1S -0.38606 -0.07824 0.47895 -0.13086 -0.14657 38 17 C 1S 0.22737 0.07045 0.21291 -0.04910 0.11062 39 1PX -0.04698 -0.02503 -0.05342 0.05290 0.00659 40 1PY 0.15646 0.04880 0.17624 0.01087 0.10736 41 1PZ -0.22308 -0.02149 -0.34389 0.14212 -0.04650 42 18 H 1S -0.38626 -0.07765 -0.47873 0.13081 -0.14656 43 19 O 1S -0.01359 -0.00161 -0.01115 0.00227 -0.00222 44 1PX -0.05614 -0.09232 0.05449 -0.00131 -0.04742 45 1PY 0.02595 0.02134 -0.02906 -0.00385 0.02485 46 1PZ 0.08426 -0.02997 -0.07365 0.02192 0.01236 47 20 O 1S -0.01358 -0.00161 0.01115 -0.00226 -0.00221 48 1PX -0.05620 -0.09238 -0.05464 0.00134 -0.04744 49 1PY -0.02596 -0.02135 -0.02909 -0.00385 -0.02487 50 1PZ 0.08431 -0.03002 0.07360 -0.02193 0.01236 51 21 C 1S -0.29832 -0.07739 -0.00008 0.00002 -0.04880 52 1PX 0.00809 0.44566 0.00027 0.00000 0.04683 53 1PY -0.00006 0.00001 -0.11316 0.01363 -0.00001 54 1PZ -0.23201 0.46774 0.00031 0.00000 0.07247 55 22 H 1S 0.14559 0.53886 0.00035 -0.00001 0.08157 56 23 H 1S 0.40767 -0.44143 -0.00026 -0.00001 -0.04098 51 52 53 54 55 V V V V V Eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 1 1 C 1S 0.13090 -0.03383 -0.27444 -0.29356 0.18641 2 1PX 0.00059 -0.01483 0.01641 0.02065 0.00990 3 1PY -0.04117 -0.02980 0.26664 -0.26085 -0.18023 4 1PZ -0.03951 -0.02236 -0.07024 -0.18857 0.07451 5 2 C 1S -0.08157 0.09204 -0.14782 0.09333 0.11544 6 1PX -0.02958 0.09096 -0.03327 -0.02800 -0.05154 7 1PY -0.02090 0.08429 -0.23051 0.11307 0.17978 8 1PZ -0.09756 -0.02175 0.02154 0.11896 0.01037 9 3 C 1S 0.08169 0.09306 0.14714 0.09366 -0.11529 10 1PX 0.02953 0.09120 0.03260 -0.02802 0.05150 11 1PY -0.02114 -0.08577 -0.22989 -0.11351 0.17954 12 1PZ 0.09754 -0.02190 -0.02151 0.11897 -0.01011 13 4 C 1S -0.13085 -0.03191 0.27482 -0.29308 -0.18694 14 1PX -0.00075 -0.01501 -0.01591 0.02009 -0.01013 15 1PY -0.04122 0.03139 0.26628 0.26129 -0.17973 16 1PZ 0.03951 -0.02164 0.07059 -0.18824 -0.07496 17 5 H 1S -0.05169 0.05551 0.10896 0.47777 -0.08891 18 6 H 1S 0.05161 0.05444 -0.10957 0.47742 0.08980 19 7 C 1S -0.04328 -0.36782 0.22124 0.07575 0.33491 20 1PX 0.13293 -0.16098 0.13402 0.00976 0.19987 21 1PY -0.01076 -0.21956 0.09931 0.04056 0.00988 22 1PZ 0.43687 0.03829 -0.00410 -0.03858 -0.03354 23 8 H 1S 0.39627 0.31663 -0.17968 -0.08131 -0.24771 24 9 H 1S -0.29172 0.36983 -0.26311 -0.04527 -0.33064 25 10 C 1S 0.04336 -0.36936 -0.21875 0.07626 -0.33471 26 1PX -0.13293 -0.16191 -0.13295 0.01011 -0.19983 27 1PY -0.01063 0.22023 0.09783 -0.04052 0.00979 28 1PZ -0.43678 0.03839 0.00393 -0.03864 0.03352 29 11 H 1S -0.39626 0.31783 0.17756 -0.08167 0.24752 30 12 H 1S 0.29156 0.37169 0.26062 -0.04579 0.33050 31 13 H 1S -0.08145 -0.13672 -0.28403 -0.16152 0.20898 32 14 H 1S 0.08116 -0.13482 0.28501 -0.16099 -0.20930 33 15 C 1S 0.01261 0.01732 0.01994 0.01306 0.00269 34 1PX 0.00112 -0.01842 -0.01793 0.01845 0.00488 35 1PY -0.00718 -0.01002 0.04277 -0.00411 -0.04778 36 1PZ 0.00472 0.00584 -0.00585 -0.02135 0.02047 37 16 H 1S 0.00139 -0.01935 -0.00682 -0.01776 -0.01200 38 17 C 1S -0.01266 0.01720 -0.02010 0.01304 -0.00265 39 1PX -0.00111 -0.01828 0.01804 0.01848 -0.00484 40 1PY -0.00724 0.01032 0.04267 0.00421 -0.04775 41 1PZ -0.00469 0.00587 0.00583 -0.02127 -0.02050 42 18 H 1S -0.00131 -0.01933 0.00699 -0.01774 0.01197 43 19 O 1S -0.00040 -0.00399 -0.00081 0.00404 -0.00204 44 1PX -0.00537 -0.01107 0.00006 0.00560 -0.01272 45 1PY -0.00017 -0.00413 -0.00937 0.00319 0.00614 46 1PZ 0.00218 0.00585 0.00365 -0.00358 0.00221 47 20 O 1S 0.00041 -0.00398 0.00084 0.00404 0.00205 48 1PX 0.00540 -0.01107 0.00002 0.00558 0.01273 49 1PY -0.00016 0.00406 -0.00939 -0.00320 0.00613 50 1PZ -0.00219 0.00582 -0.00369 -0.00358 -0.00222 51 21 C 1S 0.00001 -0.00630 0.00003 0.00850 0.00000 52 1PX -0.00001 0.00657 -0.00002 -0.00280 -0.00001 53 1PY 0.00441 -0.00002 -0.00423 -0.00001 0.01172 54 1PZ -0.00002 0.00141 0.00000 0.00821 0.00000 55 22 H 1S -0.00002 0.00744 -0.00003 -0.00432 -0.00001 56 23 H 1S 0.00001 0.00045 -0.00001 -0.01437 0.00000 56 V Eigenvalues -- 0.23013 1 1 C 1S 0.08503 2 1PX -0.03977 3 1PY 0.26210 4 1PZ 0.40344 5 2 C 1S 0.06978 6 1PX 0.00540 7 1PY -0.13548 8 1PZ 0.03404 9 3 C 1S -0.06973 10 1PX -0.00525 11 1PY -0.13552 12 1PZ -0.03404 13 4 C 1S -0.08516 14 1PX 0.03967 15 1PY 0.26232 16 1PZ -0.40347 17 5 H 1S -0.47279 18 6 H 1S 0.47300 19 7 C 1S -0.03917 20 1PX 0.03181 21 1PY 0.01510 22 1PZ -0.02469 23 8 H 1S 0.00152 24 9 H 1S 0.01258 25 10 C 1S 0.03894 26 1PX -0.03190 27 1PY 0.01524 28 1PZ 0.02473 29 11 H 1S -0.00132 30 12 H 1S -0.01236 31 13 H 1S -0.06701 32 14 H 1S 0.06693 33 15 C 1S 0.00978 34 1PX 0.03269 35 1PY 0.01775 36 1PZ 0.03806 37 16 H 1S 0.02316 38 17 C 1S -0.00972 39 1PX -0.03267 40 1PY 0.01781 41 1PZ -0.03807 42 18 H 1S -0.02321 43 19 O 1S 0.00147 44 1PX 0.00278 45 1PY -0.00131 46 1PZ -0.00935 47 20 O 1S -0.00147 48 1PX -0.00281 49 1PY -0.00132 50 1PZ 0.00936 51 21 C 1S -0.00002 52 1PX -0.00001 53 1PY -0.00651 54 1PZ -0.00001 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 -0.00314 1.00858 3 1PY 0.04992 -0.00264 1.00972 4 1PZ 0.04978 -0.00023 0.03665 1.02374 5 2 C 1S 0.22651 0.03497 0.18041 -0.39390 1.09983 6 1PX -0.04040 0.15960 -0.03053 0.06963 -0.00402 7 1PY -0.19773 -0.02523 -0.06677 0.28684 0.05695 8 1PZ 0.42498 0.06325 0.32236 -0.56657 -0.00627 9 3 C 1S -0.00154 -0.00149 0.00595 0.00557 -0.03695 10 1PX -0.00055 -0.02532 -0.00311 -0.00222 -0.00490 11 1PY -0.00872 -0.00016 0.01468 -0.01418 -0.02015 12 1PZ -0.00133 -0.00082 0.02374 0.01081 -0.00255 13 4 C 1S 0.32001 0.00033 -0.50818 0.00688 -0.00154 14 1PX 0.00147 0.96512 0.00265 0.07217 -0.00155 15 1PY 0.50818 -0.00368 -0.61043 0.02394 -0.00595 16 1PZ 0.00712 0.07201 -0.02423 0.13540 0.00556 17 5 H 1S 0.58496 -0.05630 0.46646 0.63281 -0.02037 18 6 H 1S -0.01737 -0.00203 0.02263 0.00224 0.04294 19 7 C 1S -0.00379 -0.00278 0.00000 0.00248 0.19666 20 1PX -0.00230 -0.01415 -0.00017 -0.01149 -0.37531 21 1PY -0.00107 -0.00385 0.00424 0.00738 0.13336 22 1PZ -0.00951 0.02833 -0.01289 0.01369 0.17692 23 8 H 1S 0.03631 -0.00398 0.02333 -0.04987 -0.00610 24 9 H 1S -0.00524 -0.00398 -0.00483 0.00913 -0.00394 25 10 C 1S -0.01509 -0.05211 0.00184 0.00779 -0.00096 26 1PX 0.00959 0.07721 -0.00604 0.00121 0.00530 27 1PY -0.01016 0.03181 -0.00853 0.01721 -0.00284 28 1PZ -0.00418 -0.05006 0.00067 -0.00341 -0.00171 29 11 H 1S 0.00605 0.02743 -0.00218 -0.00035 0.01742 30 12 H 1S 0.00283 -0.00227 0.00021 -0.00326 0.01803 31 13 H 1S 0.03671 0.00084 -0.04564 -0.00027 0.01528 32 14 H 1S -0.00846 -0.00195 -0.00107 0.00968 0.53532 33 15 C 1S -0.01455 0.04837 0.00191 0.01613 -0.00782 34 1PX -0.00717 0.06461 0.00788 0.00736 0.00198 35 1PY -0.00904 -0.03183 -0.00732 0.00878 -0.01085 36 1PZ -0.00607 0.06052 0.00174 0.00833 -0.00471 37 16 H 1S 0.00765 -0.02722 -0.00135 -0.00723 0.02198 38 17 C 1S 0.00072 -0.00234 0.00210 0.00128 0.20855 39 1PX -0.00860 0.00062 -0.00576 0.02456 0.29244 40 1PY 0.00048 0.00323 0.00605 0.00592 0.13890 41 1PZ -0.00361 -0.03169 -0.00841 0.00450 0.26508 42 18 H 1S 0.03440 0.01209 0.02237 -0.04836 -0.02370 43 19 O 1S -0.00047 0.00365 0.00074 0.00003 0.00164 44 1PX 0.00127 -0.00193 -0.00141 -0.00120 0.00859 45 1PY 0.00073 0.00741 0.00214 -0.00220 0.00244 46 1PZ 0.00284 -0.00892 -0.00193 -0.00187 -0.00847 47 20 O 1S -0.00433 0.00408 -0.00251 0.00543 0.00124 48 1PX -0.01104 0.01096 -0.00632 0.01369 -0.04658 49 1PY 0.00739 -0.00341 0.00490 -0.01072 -0.00864 50 1PZ 0.00052 -0.00633 0.00189 -0.00514 -0.05972 51 21 C 1S -0.00368 0.01254 0.00121 -0.00236 0.00769 52 1PX 0.00324 -0.00344 0.00056 -0.00508 0.01020 53 1PY 0.00288 -0.00596 0.00283 -0.00461 0.00568 54 1PZ -0.00682 0.01158 -0.00113 -0.00017 -0.01233 55 22 H 1S 0.00154 -0.00731 -0.00234 0.00126 -0.00541 56 23 H 1S 0.00500 -0.01599 -0.00195 0.00174 0.00796 6 7 8 9 10 6 1PX 0.96463 7 1PY 0.00505 1.07683 8 1PZ 0.00033 0.00302 0.98122 9 3 C 1S -0.00491 0.02015 -0.00254 1.09982 10 1PX -0.05630 0.00320 0.00510 -0.00397 0.96462 11 1PY -0.00322 0.00077 -0.00540 -0.05695 -0.00505 12 1PZ 0.00508 0.00541 -0.05406 -0.00628 0.00038 13 4 C 1S -0.00053 0.00872 -0.00133 0.22650 -0.04060 14 1PX -0.02532 0.00027 -0.00095 0.03509 0.15957 15 1PY 0.00308 0.01467 -0.02374 -0.18030 0.03058 16 1PZ -0.00221 0.01419 0.01080 -0.39394 0.06980 17 5 H 1S 0.00298 0.01147 -0.02921 0.04294 -0.00750 18 6 H 1S -0.00751 -0.03475 0.07457 -0.02037 0.00300 19 7 C 1S 0.35880 -0.15391 -0.17470 -0.00096 0.00334 20 1PX -0.51528 0.23098 0.29185 0.00532 0.00517 21 1PY 0.23229 -0.00726 -0.11287 0.00284 0.02080 22 1PZ 0.28691 -0.10965 -0.05523 -0.00172 -0.00265 23 8 H 1S -0.01158 0.00407 -0.00153 0.01743 0.03115 24 9 H 1S 0.00457 0.00211 0.01014 0.01803 0.02851 25 10 C 1S 0.00334 0.00989 0.00004 0.19666 0.35881 26 1PX 0.00516 0.00928 -0.00468 -0.37530 -0.51530 27 1PY -0.02079 0.01902 0.00852 -0.13340 -0.23234 28 1PZ -0.00265 -0.00526 0.00203 0.17692 0.28689 29 11 H 1S 0.03113 -0.01113 -0.01396 -0.00611 -0.01157 30 12 H 1S 0.02852 -0.01133 -0.01560 -0.00395 0.00455 31 13 H 1S 0.00190 -0.00707 0.00100 0.53531 -0.00638 32 14 H 1S -0.00649 0.82299 0.03293 0.01528 0.00190 33 15 C 1S 0.01023 0.01855 0.00990 0.20856 -0.34556 34 1PX -0.00709 -0.01161 -0.00290 0.29248 -0.32476 35 1PY 0.02674 0.02819 0.02392 -0.13899 0.21664 36 1PZ 0.00892 -0.00578 0.00677 0.26501 -0.38016 37 16 H 1S -0.03519 -0.01527 -0.02540 -0.02370 0.03357 38 17 C 1S -0.34557 -0.15951 -0.25174 -0.00782 0.01022 39 1PX -0.32476 -0.19976 -0.33345 0.00200 -0.00711 40 1PY -0.21653 -0.00678 -0.15767 0.01084 -0.02672 41 1PZ -0.38030 -0.15964 -0.19869 -0.00470 0.00891 42 18 H 1S 0.03356 0.01522 0.02213 0.02197 -0.03517 43 19 O 1S -0.00465 -0.00047 -0.00136 0.00122 0.00792 44 1PX -0.01688 -0.00867 -0.01255 -0.04658 0.05721 45 1PY -0.00808 -0.00356 -0.00574 0.00862 0.01311 46 1PZ 0.00815 0.00947 0.01039 -0.05970 0.06019 47 20 O 1S 0.00790 -0.01127 -0.01180 0.00165 -0.00466 48 1PX 0.05725 0.01712 0.03573 0.00860 -0.01689 49 1PY -0.01308 0.00378 0.01384 -0.00245 0.00809 50 1PZ 0.06025 0.03691 0.06032 -0.00847 0.00815 51 21 C 1S -0.01581 -0.00451 -0.01067 0.00770 -0.01582 52 1PX -0.01685 -0.00520 -0.01083 0.01021 -0.01685 53 1PY -0.02147 0.00423 -0.00186 -0.00571 0.02151 54 1PZ 0.02112 0.00516 0.01171 -0.01234 0.02113 55 22 H 1S 0.00682 0.00104 0.00660 -0.00541 0.00681 56 23 H 1S -0.00996 -0.00588 -0.00791 0.00795 -0.00994 11 12 13 14 15 11 1PY 1.07685 12 1PZ -0.00299 0.98123 13 4 C 1S 0.19762 0.42502 1.11711 14 1PX 0.02528 0.06339 -0.00352 1.00854 15 1PY -0.06661 -0.32221 -0.04994 0.00249 1.00973 16 1PZ -0.28671 -0.56670 0.04973 -0.00025 -0.03667 17 5 H 1S 0.03473 0.07457 -0.01736 -0.00231 -0.02262 18 6 H 1S -0.01147 -0.02921 0.58497 -0.05591 -0.46663 19 7 C 1S -0.00990 0.00004 -0.01504 -0.05213 -0.00181 20 1PX -0.00926 -0.00468 0.00951 0.07718 0.00599 21 1PY 0.01903 -0.00853 0.01021 -0.03179 -0.00849 22 1PZ 0.00525 0.00202 -0.00412 -0.05008 -0.00065 23 8 H 1S 0.01115 -0.01395 0.00603 0.02744 0.00217 24 9 H 1S 0.01134 -0.01558 0.00284 -0.00230 -0.00020 25 10 C 1S 0.15400 -0.17458 -0.00377 -0.00279 0.00000 26 1PX -0.23112 0.29167 -0.00229 -0.01416 0.00016 27 1PY -0.00734 0.11282 0.00106 0.00385 0.00422 28 1PZ 0.10972 -0.05514 -0.00953 0.02830 0.01289 29 11 H 1S -0.00408 -0.00156 0.03631 -0.00396 -0.02331 30 12 H 1S -0.00212 0.01014 -0.00523 -0.00401 0.00483 31 13 H 1S -0.82300 0.03274 -0.00846 -0.00194 0.00106 32 14 H 1S 0.00707 0.00100 0.03671 0.00096 0.04564 33 15 C 1S 0.15952 -0.25178 0.00071 -0.00236 -0.00211 34 1PX 0.19979 -0.33352 -0.00862 0.00061 0.00575 35 1PY -0.00682 0.15777 -0.00047 -0.00321 0.00607 36 1PZ 0.15959 -0.19863 -0.00358 -0.03172 0.00840 37 16 H 1S -0.01521 0.02217 0.03440 0.01210 -0.02236 38 17 C 1S -0.01854 0.00990 -0.01461 0.04836 -0.00195 39 1PX 0.01163 -0.00291 -0.00724 0.06461 -0.00793 40 1PY 0.02818 -0.02390 0.00900 0.03183 -0.00735 41 1PZ 0.00580 0.00678 -0.00614 0.06055 -0.00178 42 18 H 1S 0.01526 -0.02539 0.00768 -0.02723 0.00136 43 19 O 1S 0.01126 -0.01178 -0.00433 0.00408 0.00251 44 1PX -0.01712 0.03573 -0.01107 0.01092 0.00632 45 1PY 0.00378 -0.01383 -0.00740 0.00341 0.00491 46 1PZ -0.03690 0.06031 0.00053 -0.00637 -0.00189 47 20 O 1S 0.00048 -0.00137 -0.00048 0.00364 -0.00075 48 1PX 0.00868 -0.01257 0.00127 -0.00197 0.00141 49 1PY -0.00357 0.00576 -0.00073 -0.00741 0.00214 50 1PZ -0.00948 0.01039 0.00285 -0.00896 0.00193 51 21 C 1S 0.00452 -0.01068 -0.00369 0.01251 -0.00122 52 1PX 0.00521 -0.01084 0.00324 -0.00346 -0.00056 53 1PY 0.00421 0.00189 -0.00288 0.00596 0.00283 54 1PZ -0.00516 0.01172 -0.00683 0.01155 0.00112 55 22 H 1S -0.00104 0.00660 0.00154 -0.00731 0.00235 56 23 H 1S 0.00587 -0.00791 0.00501 -0.01601 0.00196 16 17 18 19 20 16 1PZ 1.02371 17 5 H 1S 0.00221 0.85460 18 6 H 1S 0.63272 -0.00668 0.85460 19 7 C 1S 0.00780 0.01893 0.00669 1.09420 20 1PX 0.00119 -0.03320 -0.00488 0.03135 1.05194 21 1PY -0.01721 0.01074 -0.00367 0.02654 0.02820 22 1PZ -0.00340 0.01580 0.00136 -0.01713 0.05545 23 8 H 1S -0.00035 -0.00705 0.00614 0.51428 0.05734 24 9 H 1S -0.00325 0.00595 0.00118 0.51041 0.64683 25 10 C 1S 0.00249 0.00672 0.01892 0.20316 -0.02257 26 1PX -0.01152 -0.00492 -0.03320 -0.02253 0.09061 27 1PY -0.00738 0.00367 -0.01075 0.43881 -0.00476 28 1PZ 0.01372 0.00138 0.01580 0.01063 -0.01575 29 11 H 1S -0.04987 0.00613 -0.00705 -0.00842 0.01086 30 12 H 1S 0.00911 0.00119 0.00594 -0.00415 0.00080 31 13 H 1S 0.00967 -0.01154 -0.01155 0.03362 -0.00457 32 14 H 1S -0.00025 -0.01155 -0.01154 -0.01238 0.01336 33 15 C 1S 0.00126 0.00567 0.02063 -0.01707 0.01310 34 1PX 0.02457 0.00229 0.02998 -0.01341 0.01203 35 1PY -0.00592 0.00117 -0.01141 -0.00392 0.00622 36 1PZ 0.00445 0.00263 0.02241 -0.00954 0.00701 37 16 H 1S -0.04837 0.00644 -0.00859 0.00248 -0.00205 38 17 C 1S 0.01612 0.02062 0.00570 -0.01698 0.02671 39 1PX 0.00735 0.02997 0.00232 0.01300 -0.02092 40 1PY -0.00879 0.01140 -0.00117 -0.01105 0.02636 41 1PZ 0.00831 0.02242 0.00266 -0.00220 0.03496 42 18 H 1S -0.00723 -0.00858 0.00642 -0.00429 -0.00127 43 19 O 1S 0.00544 -0.00029 0.00249 -0.00157 0.00363 44 1PX 0.01371 -0.00047 0.00147 0.00902 -0.00761 45 1PY 0.01073 -0.00050 0.00347 0.00178 -0.00007 46 1PZ -0.00516 -0.00072 -0.00465 -0.00286 0.00492 47 20 O 1S 0.00003 0.00249 -0.00029 0.01245 -0.02235 48 1PX -0.00120 0.00145 -0.00046 0.03794 -0.06184 49 1PY 0.00220 -0.00346 0.00049 -0.01202 0.02220 50 1PZ -0.00187 -0.00465 -0.00072 -0.00211 -0.00146 51 21 C 1S -0.00237 -0.00021 -0.00021 -0.00023 0.00156 52 1PX -0.00509 0.00185 0.00185 -0.00406 0.00702 53 1PY 0.00461 -0.00029 0.00029 -0.00805 0.01687 54 1PZ -0.00017 -0.00281 -0.00281 0.00239 -0.00565 55 22 H 1S 0.00126 0.00020 0.00020 0.00612 -0.00946 56 23 H 1S 0.00174 0.00729 0.00728 0.00074 -0.00038 21 22 23 24 25 21 1PY 1.00223 22 1PZ -0.00965 1.12278 23 8 H 1S 0.28040 -0.79093 0.86785 24 9 H 1S 0.27320 0.46566 0.02005 0.85861 25 10 C 1S -0.43883 0.01049 -0.00843 -0.00414 1.09421 26 1PX 0.00469 -0.01576 0.01087 0.00080 0.03134 27 1PY -0.74905 -0.00024 -0.00969 -0.00393 -0.02654 28 1PZ -0.00002 0.07096 0.00273 -0.00735 -0.01712 29 11 H 1S 0.00969 0.00273 -0.02207 0.03904 0.51425 30 12 H 1S 0.00394 -0.00735 0.03903 -0.02283 0.51043 31 13 H 1S -0.05858 0.00142 -0.00525 -0.00480 -0.01239 32 14 H 1S 0.00203 -0.00732 -0.00033 -0.00318 0.03362 33 15 C 1S 0.00684 -0.00753 0.00355 0.00282 -0.01698 34 1PX 0.00352 -0.01002 0.00670 0.00462 0.01300 35 1PY -0.00493 -0.00627 0.00034 0.00342 0.01105 36 1PZ 0.00989 -0.00412 0.00314 -0.00170 -0.00221 37 16 H 1S -0.00125 0.00325 -0.00138 0.00508 -0.00428 38 17 C 1S -0.00798 0.01141 -0.01211 0.04260 -0.01709 39 1PX 0.00015 0.00219 -0.00370 0.03065 -0.01341 40 1PY -0.00065 0.00754 -0.00684 0.02268 0.00392 41 1PZ 0.00044 0.00012 -0.01331 0.03587 -0.00955 42 18 H 1S -0.00214 -0.00387 0.01607 0.00102 0.00248 43 19 O 1S -0.00130 -0.00184 0.00127 0.00207 0.01245 44 1PX -0.00259 0.00155 0.00386 0.00101 0.03795 45 1PY -0.00119 0.00007 0.00122 0.00107 0.01202 46 1PZ -0.00268 -0.00039 -0.00100 0.00139 -0.00212 47 20 O 1S 0.00580 0.00406 0.00180 -0.00503 -0.00157 48 1PX 0.02065 0.01703 0.00825 -0.01971 0.00903 49 1PY -0.00773 -0.00286 -0.00240 0.00679 -0.00179 50 1PZ 0.00085 0.00269 0.00079 -0.00495 -0.00285 51 21 C 1S -0.00085 0.00075 0.00003 0.00120 -0.00023 52 1PX -0.00228 -0.00088 -0.00116 0.00289 -0.00406 53 1PY -0.00418 -0.00240 -0.00056 0.00676 0.00805 54 1PZ 0.00172 0.00002 0.00109 -0.00294 0.00239 55 22 H 1S 0.00283 0.00261 0.00161 -0.00249 0.00612 56 23 H 1S 0.00054 0.00012 -0.00026 0.00102 0.00074 26 27 28 29 30 26 1PX 1.05192 27 1PY -0.02823 1.00223 28 1PZ 0.05545 0.00962 1.12279 29 11 H 1S 0.05719 -0.28014 -0.79105 0.86785 30 12 H 1S 0.64686 -0.27343 0.46546 0.02006 0.85862 31 13 H 1S 0.01337 -0.00204 -0.00732 -0.00033 -0.00319 32 14 H 1S -0.00456 0.05859 0.00143 -0.00524 -0.00481 33 15 C 1S 0.02669 0.00797 0.01141 -0.01211 0.04259 34 1PX -0.02091 -0.00014 0.00219 -0.00370 0.03065 35 1PY -0.02636 -0.00064 -0.00754 0.00685 -0.02269 36 1PZ 0.03495 -0.00043 0.00011 -0.01333 0.03585 37 16 H 1S -0.00129 0.00213 -0.00384 0.01607 0.00102 38 17 C 1S 0.01311 -0.00685 -0.00754 0.00355 0.00283 39 1PX 0.01203 -0.00352 -0.01002 0.00670 0.00462 40 1PY -0.00624 -0.00494 0.00628 -0.00034 -0.00343 41 1PZ 0.00702 -0.00990 -0.00413 0.00315 -0.00170 42 18 H 1S -0.00205 0.00125 0.00325 -0.00138 0.00508 43 19 O 1S -0.02235 -0.00580 0.00406 0.00180 -0.00504 44 1PX -0.06185 -0.02066 0.01704 0.00825 -0.01971 45 1PY -0.02221 -0.00773 0.00286 0.00240 -0.00680 46 1PZ -0.00144 -0.00085 0.00269 0.00079 -0.00494 47 20 O 1S 0.00363 0.00131 -0.00184 0.00127 0.00207 48 1PX -0.00762 0.00259 0.00155 0.00385 0.00101 49 1PY 0.00008 -0.00119 -0.00007 -0.00122 -0.00107 50 1PZ 0.00492 0.00268 -0.00038 -0.00100 0.00139 51 21 C 1S 0.00156 0.00085 0.00075 0.00003 0.00120 52 1PX 0.00702 0.00228 -0.00088 -0.00116 0.00289 53 1PY -0.01688 -0.00419 0.00241 0.00056 -0.00676 54 1PZ -0.00565 -0.00172 0.00003 0.00109 -0.00294 55 22 H 1S -0.00946 -0.00283 0.00261 0.00161 -0.00248 56 23 H 1S -0.00039 -0.00054 0.00012 -0.00026 0.00102 31 32 33 34 35 31 13 H 1S 0.85897 32 14 H 1S 0.00534 0.85898 33 15 C 1S -0.00703 0.03699 1.12691 34 1PX -0.02402 0.00201 0.08365 0.79784 35 1PY -0.01201 0.05773 0.01042 -0.05720 0.96710 36 1PZ -0.00211 0.00130 -0.07572 0.07175 0.05637 37 16 H 1S -0.00075 -0.00684 0.55297 0.01485 -0.33170 38 17 C 1S 0.03700 -0.00704 0.21197 0.00333 0.43926 39 1PX 0.00200 -0.02403 0.00329 0.11543 0.00913 40 1PY -0.05775 0.01202 -0.43925 -0.00919 -0.71612 41 1PZ 0.00128 -0.00211 0.01493 -0.01098 -0.01650 42 18 H 1S -0.00684 -0.00074 -0.02657 0.01427 -0.02117 43 19 O 1S -0.00342 0.00284 0.07524 -0.25632 -0.07760 44 1PX -0.00918 -0.00697 0.35303 -0.59479 -0.21675 45 1PY -0.00227 -0.00693 0.12716 -0.26848 0.08488 46 1PZ 0.00631 0.00633 -0.10578 0.27197 0.04567 47 20 O 1S 0.00284 -0.00342 0.01272 0.02930 0.03573 48 1PX -0.00697 -0.00918 0.00415 -0.02965 -0.03618 49 1PY 0.00694 0.00227 0.06429 -0.02054 0.06507 50 1PZ 0.00633 0.00631 0.00058 0.04257 0.04054 51 21 C 1S -0.00320 -0.00319 0.01530 -0.04026 -0.04978 52 1PX -0.00152 -0.00152 -0.00759 0.01519 -0.02025 53 1PY -0.00707 0.00707 -0.04109 -0.05267 -0.03126 54 1PZ 0.00267 0.00267 -0.00296 0.00018 0.03288 55 22 H 1S -0.00124 -0.00124 0.04068 -0.06392 -0.01294 56 23 H 1S 0.00072 0.00072 0.00759 -0.02392 0.00258 36 37 38 39 40 36 1PZ 1.00728 37 16 H 1S -0.73412 0.86267 38 17 C 1S 0.01503 -0.02658 1.12690 39 1PX -0.01098 0.01426 0.08368 0.79780 40 1PY 0.01632 0.02119 -0.01043 0.05722 0.96712 41 1PZ 0.09398 -0.01349 -0.07567 0.07171 -0.05639 42 18 H 1S -0.01351 -0.00710 0.55293 0.01512 0.33186 43 19 O 1S 0.11956 -0.01078 0.01272 0.02929 -0.03573 44 1PX 0.34079 0.01146 0.00416 -0.02967 0.03619 45 1PY 0.11649 -0.04123 -0.06427 0.02057 0.06503 46 1PZ 0.01651 0.04635 0.00056 0.04255 -0.04050 47 20 O 1S -0.01698 0.01630 0.07527 -0.25640 0.07762 48 1PX 0.00806 0.03119 0.35312 -0.59490 0.21679 49 1PY 0.01049 -0.02316 -0.12717 0.26849 0.08489 50 1PZ -0.02138 0.00573 -0.10567 0.27174 -0.04557 51 21 C 1S 0.01199 0.03714 0.01532 -0.04027 0.04978 52 1PX -0.01284 0.03496 -0.00760 0.01522 0.02024 53 1PY 0.04630 -0.06833 0.04110 0.05268 -0.03130 54 1PZ 0.00261 -0.02862 -0.00297 0.00017 -0.03289 55 22 H 1S 0.03788 0.00067 0.04071 -0.06397 0.01297 56 23 H 1S 0.00572 -0.00773 0.00758 -0.02391 -0.00261 41 42 43 44 45 41 1PZ 1.00732 42 18 H 1S -0.73407 0.86267 43 19 O 1S -0.01698 0.01630 1.85959 44 1PX 0.00806 0.03121 -0.11467 1.39076 45 1PY -0.01048 0.02318 -0.23638 -0.01164 1.44207 46 1PZ -0.02135 0.00571 -0.02684 0.25882 -0.14647 47 20 O 1S 0.11952 -0.01081 0.02503 -0.03120 -0.01132 48 1PX 0.34066 0.01144 -0.03119 -0.04417 -0.01277 49 1PY -0.11640 0.04123 0.01136 0.01275 0.16965 50 1PZ 0.01676 0.04632 0.04779 -0.00689 0.02625 51 21 C 1S 0.01199 0.03717 0.06676 -0.14002 0.34213 52 1PX -0.01284 0.03499 0.11632 -0.01921 0.36814 53 1PY -0.04632 0.06836 -0.24611 0.25634 -0.43641 54 1PZ 0.00261 -0.02864 -0.11291 0.12864 -0.35984 55 22 H 1S 0.03789 0.00066 -0.00682 0.01404 -0.04628 56 23 H 1S 0.00570 -0.00773 0.01152 -0.04192 -0.02946 46 47 48 49 50 46 1PZ 1.79142 47 20 O 1S 0.04778 1.85950 48 1PX -0.00686 -0.11469 1.39063 49 1PY -0.02621 0.23641 0.01167 1.44222 50 1PZ 0.03172 -0.02699 0.25869 0.14662 1.79139 51 21 C 1S 0.14599 0.06681 -0.14006 -0.34214 0.14610 52 1PX 0.14300 0.11639 -0.01921 -0.36816 0.14311 53 1PY -0.34715 0.24616 -0.25632 -0.43610 0.34732 54 1PZ -0.03294 -0.11300 0.12871 0.35992 -0.03304 55 22 H 1S 0.04676 -0.00684 0.01403 0.04630 0.04674 56 23 H 1S -0.09188 0.01154 -0.04192 0.02942 -0.09193 51 52 53 54 55 51 21 C 1S 1.12089 52 1PX -0.09809 0.98432 53 1PY -0.00001 0.00000 0.68533 54 1PZ 0.10106 0.10765 0.00002 0.98272 55 22 H 1S 0.55520 -0.77179 -0.00001 -0.22502 0.86581 56 23 H 1S 0.56515 0.19382 0.00002 0.77561 -0.05428 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 1.00858 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 1.09983 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96463 7 1PY 0.00000 1.07683 8 1PZ 0.00000 0.00000 0.98122 9 3 C 1S 0.00000 0.00000 0.00000 1.09982 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07685 12 1PZ 0.00000 0.98123 13 4 C 1S 0.00000 0.00000 1.11711 14 1PX 0.00000 0.00000 0.00000 1.00854 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00973 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02371 17 5 H 1S 0.00000 0.85460 18 6 H 1S 0.00000 0.00000 0.85460 19 7 C 1S 0.00000 0.00000 0.00000 1.09420 20 1PX 0.00000 0.00000 0.00000 0.00000 1.05194 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00223 22 1PZ 0.00000 1.12278 23 8 H 1S 0.00000 0.00000 0.86785 24 9 H 1S 0.00000 0.00000 0.00000 0.85861 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.09421 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05192 27 1PY 0.00000 1.00223 28 1PZ 0.00000 0.00000 1.12279 29 11 H 1S 0.00000 0.00000 0.00000 0.86785 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85897 32 14 H 1S 0.00000 0.85898 33 15 C 1S 0.00000 0.00000 1.12691 34 1PX 0.00000 0.00000 0.00000 0.79784 35 1PY 0.00000 0.00000 0.00000 0.00000 0.96710 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.00728 37 16 H 1S 0.00000 0.86267 38 17 C 1S 0.00000 0.00000 1.12690 39 1PX 0.00000 0.00000 0.00000 0.79780 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96712 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.00732 42 18 H 1S 0.00000 0.86267 43 19 O 1S 0.00000 0.00000 1.85959 44 1PX 0.00000 0.00000 0.00000 1.39076 45 1PY 0.00000 0.00000 0.00000 0.00000 1.44207 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.79142 47 20 O 1S 0.00000 1.85950 48 1PX 0.00000 0.00000 1.39063 49 1PY 0.00000 0.00000 0.00000 1.44222 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.79139 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12089 52 1PX 0.00000 0.98432 53 1PY 0.00000 0.00000 0.68533 54 1PZ 0.00000 0.00000 0.00000 0.98272 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86581 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 1.00858 3 1PY 1.00972 4 1PZ 1.02374 5 2 C 1S 1.09983 6 1PX 0.96463 7 1PY 1.07683 8 1PZ 0.98122 9 3 C 1S 1.09982 10 1PX 0.96462 11 1PY 1.07685 12 1PZ 0.98123 13 4 C 1S 1.11711 14 1PX 1.00854 15 1PY 1.00973 16 1PZ 1.02371 17 5 H 1S 0.85460 18 6 H 1S 0.85460 19 7 C 1S 1.09420 20 1PX 1.05194 21 1PY 1.00223 22 1PZ 1.12278 23 8 H 1S 0.86785 24 9 H 1S 0.85861 25 10 C 1S 1.09421 26 1PX 1.05192 27 1PY 1.00223 28 1PZ 1.12279 29 11 H 1S 0.86785 30 12 H 1S 0.85862 31 13 H 1S 0.85897 32 14 H 1S 0.85898 33 15 C 1S 1.12691 34 1PX 0.79784 35 1PY 0.96710 36 1PZ 1.00728 37 16 H 1S 0.86267 38 17 C 1S 1.12690 39 1PX 0.79780 40 1PY 0.96712 41 1PZ 1.00732 42 18 H 1S 0.86267 43 19 O 1S 1.85959 44 1PX 1.39076 45 1PY 1.44207 46 1PZ 1.79142 47 20 O 1S 1.85950 48 1PX 1.39063 49 1PY 1.44222 50 1PZ 1.79139 51 21 C 1S 1.12089 52 1PX 0.98432 53 1PY 0.68533 54 1PZ 0.98272 55 22 H 1S 0.86581 56 23 H 1S 0.88408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159089 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854597 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854600 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.271151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867848 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858613 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271144 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858623 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858976 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899132 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899146 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862668 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483838 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483747 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773262 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865814 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884079 Mulliken charges: 1 1 C -0.159156 2 C -0.122514 3 C -0.122514 4 C -0.159089 5 H 0.145403 6 H 0.145400 7 C -0.271151 8 H 0.132152 9 H 0.141387 10 C -0.271144 11 H 0.132150 12 H 0.141377 13 H 0.141029 14 H 0.141024 15 C 0.100868 16 H 0.137331 17 C 0.100854 18 H 0.137332 19 O -0.483838 20 O -0.483747 21 C 0.226738 22 H 0.134186 23 H 0.115921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013753 2 C 0.018511 3 C 0.018516 4 C -0.013689 7 C 0.002388 10 C 0.002383 15 C 0.238199 17 C 0.238186 19 O -0.483838 20 O -0.483747 21 C 0.476845 APT charges: 1 1 C -0.180192 2 C -0.121341 3 C -0.121323 4 C -0.180104 5 H 0.162877 6 H 0.162870 7 C -0.278398 8 H 0.128524 9 H 0.137298 10 C -0.278373 11 H 0.128524 12 H 0.137276 13 H 0.125645 14 H 0.125632 15 C 0.267637 16 H 0.093266 17 C 0.267700 18 H 0.093282 19 O -0.648369 20 O -0.648335 21 C 0.472393 22 H 0.108863 23 H 0.044622 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017315 2 C 0.004291 3 C 0.004321 4 C -0.017234 7 C -0.012576 10 C -0.012572 15 C 0.360903 17 C 0.360982 19 O -0.648369 20 O -0.648335 21 C 0.625879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2770 Y= 0.0007 Z= -0.0402 Tot= 2.2774 N-N= 3.880187932644D+02 E-N=-6.996353101898D+02 KE=-3.767615474345D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161064 -1.095864 2 O -1.105730 -1.061085 3 O -1.044134 -0.880893 4 O -0.965225 -0.968692 5 O -0.960622 -0.977956 6 O -0.952194 -0.970728 7 O -0.857384 -0.813741 8 O -0.802477 -0.762418 9 O -0.776107 -0.784110 10 O -0.764519 -0.803386 11 O -0.664127 -0.665828 12 O -0.639238 -0.620175 13 O -0.637753 -0.600805 14 O -0.617127 -0.571908 15 O -0.586899 -0.570439 16 O -0.558339 -0.553534 17 O -0.538728 -0.535967 18 O -0.519192 -0.512618 19 O -0.515034 -0.473624 20 O -0.509302 -0.489401 21 O -0.488208 -0.484670 22 O -0.485479 -0.504040 23 O -0.472096 -0.407695 24 O -0.469559 -0.454704 25 O -0.442216 -0.413170 26 O -0.418474 -0.423972 27 O -0.415920 -0.435081 28 O -0.380684 -0.365216 29 O -0.378946 -0.316832 30 O -0.350343 -0.319525 31 V 0.036996 -0.293519 32 V 0.061591 -0.199066 33 V 0.081792 -0.167006 34 V 0.113654 -0.178242 35 V 0.122842 -0.229341 36 V 0.126013 -0.214125 37 V 0.132979 -0.196153 38 V 0.135843 -0.212112 39 V 0.141725 -0.219127 40 V 0.148350 -0.204973 41 V 0.155018 -0.244249 42 V 0.165001 -0.120005 43 V 0.171553 -0.229262 44 V 0.190356 -0.272765 45 V 0.191213 -0.275390 46 V 0.195708 -0.269775 47 V 0.200287 -0.243832 48 V 0.203338 -0.252124 49 V 0.208810 -0.260430 50 V 0.209819 -0.273670 51 V 0.212788 -0.248359 52 V 0.224445 -0.266564 53 V 0.224944 -0.245893 54 V 0.227037 -0.257700 55 V 0.227431 -0.255458 56 V 0.230126 -0.230183 Total kinetic energy from orbitals=-3.767615474345D+01 Exact polarizability: 67.208 0.015 75.393 -4.158 0.003 58.123 Approx polarizability: 46.587 0.014 61.820 -5.057 0.003 43.059 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 --- -2.4108 -1.9258 -1.1729 -0.0030 0.0689 0.2815 Low frequencies --- 101.3418 184.9352 224.1453 Diagonal vibrational polarizability: 11.8174538 6.1764549 12.4101092 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 -- 101.3417 184.9352 224.1453 Red. masses -- 4.5768 2.5957 1.8993 Frc consts -- 0.0277 0.0523 0.0562 IR Inten -- 0.3358 7.2171 0.0619 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 1 -0.11 -0.17 0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 6 1 0.11 -0.17 -0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 7 6 0.00 0.08 0.11 0.02 0.00 0.06 0.08 -0.01 0.14 8 1 0.09 0.22 0.17 0.09 0.00 0.06 0.35 0.17 0.24 9 1 -0.06 0.00 0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 10 6 0.00 0.08 -0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 11 1 -0.09 0.22 -0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 12 1 0.06 0.00 -0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 13 1 0.14 -0.04 -0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 14 1 -0.14 -0.04 0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 15 6 -0.03 -0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 16 1 -0.18 -0.11 0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 17 6 0.03 -0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 18 1 0.18 -0.11 -0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 19 8 0.03 0.03 0.27 0.00 0.02 -0.03 -0.03 -0.02 -0.04 20 8 -0.03 0.02 -0.27 0.00 -0.02 -0.03 0.04 -0.02 0.04 21 6 0.00 0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 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 -- 238.8636 317.5309 352.4864 Red. masses -- 4.0548 4.6097 2.7530 Frc consts -- 0.1363 0.2738 0.2015 IR Inten -- 13.6979 0.7914 1.9262 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 1 0.36 0.00 0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.06 6 1 0.36 0.00 0.13 0.12 -0.04 0.04 0.33 0.00 -0.05 7 6 -0.07 0.00 -0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 8 1 -0.17 0.00 -0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 9 1 -0.02 0.00 -0.11 -0.05 0.26 -0.11 -0.04 -0.01 0.36 10 6 -0.07 0.00 -0.02 0.04 0.15 0.04 0.09 0.00 0.14 11 1 -0.17 0.00 -0.03 0.12 0.12 0.07 0.33 -0.01 0.18 12 1 -0.02 0.00 -0.11 0.05 0.26 0.11 -0.04 0.01 0.36 13 1 -0.04 0.00 0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 14 1 -0.04 0.00 0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 15 6 0.00 0.00 0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 16 1 0.13 0.01 0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 17 6 0.00 0.00 0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 18 1 0.13 -0.01 0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 19 8 -0.11 0.03 -0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 20 8 -0.11 -0.03 -0.21 0.20 0.05 0.12 -0.08 0.00 0.01 21 6 0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 0.02 22 1 -0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 0.03 23 1 0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 376.0058 457.2926 527.7218 Red. masses -- 3.3037 4.1015 3.5173 Frc consts -- 0.2752 0.5053 0.5771 IR Inten -- 0.3361 3.0874 0.1492 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 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 6 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 7 6 0.06 0.11 -0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 8 1 0.05 0.11 -0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 9 1 0.10 0.08 -0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 10 6 -0.06 0.11 0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 11 1 -0.05 0.11 0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 12 1 -0.10 0.08 0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 13 1 0.03 0.03 -0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 14 1 -0.03 0.03 0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 15 6 -0.07 -0.06 -0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 16 1 -0.13 -0.04 -0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 17 6 0.07 -0.06 0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 18 1 0.13 -0.04 0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 19 8 -0.05 -0.08 0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 20 8 0.05 -0.08 -0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 21 6 0.00 -0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 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 -- 589.2122 621.6264 689.9568 Red. masses -- 4.2534 6.6803 6.7937 Frc consts -- 0.8700 1.5209 1.9055 IR Inten -- 0.1714 2.2249 0.1023 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 1 -0.36 -0.06 -0.21 -0.05 -0.19 -0.08 0.08 -0.01 0.02 6 1 0.36 -0.06 0.21 -0.05 0.19 -0.08 0.08 0.01 0.02 7 6 0.17 0.13 -0.08 -0.13 0.04 0.07 -0.03 0.01 0.01 8 1 0.24 0.06 -0.10 -0.02 -0.06 0.05 -0.09 -0.03 -0.01 9 1 0.21 0.06 -0.11 -0.08 -0.09 0.08 0.01 0.02 -0.06 10 6 -0.17 0.13 0.08 -0.13 -0.04 0.07 -0.03 -0.01 0.01 11 1 -0.24 0.06 0.10 -0.02 0.06 0.05 -0.09 0.03 -0.01 12 1 -0.21 0.06 0.11 -0.08 0.09 0.08 0.01 -0.02 -0.06 13 1 -0.17 0.01 -0.08 0.04 -0.34 0.01 -0.08 -0.02 0.02 14 1 0.17 0.01 0.08 0.04 0.34 0.01 -0.08 0.02 0.02 15 6 -0.05 0.09 0.04 0.09 -0.05 0.19 0.13 0.07 -0.10 16 1 0.00 0.11 0.03 0.09 0.19 0.07 -0.06 -0.16 0.00 17 6 0.05 0.09 -0.04 0.09 0.05 0.19 0.13 -0.07 -0.10 18 1 0.00 0.11 -0.03 0.09 -0.19 0.07 -0.06 0.16 0.00 19 8 -0.01 -0.06 0.03 0.01 0.01 -0.02 0.05 0.36 -0.01 20 8 0.01 -0.06 -0.03 0.01 -0.01 -0.02 0.05 -0.36 -0.01 21 6 0.00 -0.07 0.00 0.02 0.00 -0.01 -0.22 0.00 0.20 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 -0.59 0.00 0.26 13 14 15 A A A Frequencies -- 753.8326 787.0571 834.8633 Red. masses -- 5.4726 1.2791 1.4772 Frc consts -- 1.8323 0.4668 0.6066 IR Inten -- 0.6033 21.4399 55.5494 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 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 6 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 7 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 8 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 9 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 10 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 11 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 12 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 13 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 14 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 15 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.05 16 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 17 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 18 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 19 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 893.5706 912.3088 924.6718 Red. masses -- 2.9529 2.4785 3.2006 Frc consts -- 1.3892 1.2154 1.6123 IR Inten -- 31.1197 17.3453 12.7909 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 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 6 1 -0.07 -0.12 -0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 7 6 0.09 0.01 0.02 -0.01 0.00 0.03 0.00 -0.06 0.03 8 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 9 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 10 6 -0.09 0.01 -0.02 -0.01 0.01 0.03 0.00 -0.06 -0.03 11 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 12 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 13 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 14 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 15 6 0.03 0.02 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 16 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 17 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 18 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 19 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 20 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 21 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 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 -- 954.6834 965.6489 966.2073 Red. masses -- 1.5862 2.2654 1.8364 Frc consts -- 0.8518 1.2446 1.0101 IR Inten -- 5.6340 0.9847 0.4360 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 0.07 0.04 0.03 -0.05 0.01 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 0.03 -0.09 0.01 0.08 5 1 0.57 0.10 -0.07 -0.08 -0.08 0.08 -0.33 0.20 -0.25 6 1 -0.57 0.10 0.07 -0.05 0.09 0.10 0.33 0.19 0.24 7 6 0.03 0.00 0.07 0.11 0.14 -0.06 -0.04 0.00 0.12 8 1 -0.26 0.03 0.02 0.06 0.19 -0.02 -0.41 0.10 0.09 9 1 0.16 0.01 -0.17 0.08 0.11 -0.05 0.11 0.04 -0.16 10 6 -0.03 0.00 -0.07 0.11 -0.14 -0.07 0.03 0.01 -0.12 11 1 0.26 0.03 -0.02 0.09 -0.18 -0.03 0.41 0.11 -0.08 12 1 -0.16 0.01 0.17 0.08 -0.10 -0.03 -0.12 0.05 0.16 13 1 -0.02 -0.01 0.01 -0.54 -0.06 0.13 0.01 -0.03 -0.01 14 1 0.02 -0.01 -0.01 -0.54 0.06 0.13 0.03 -0.03 0.00 15 6 0.00 0.00 -0.02 0.03 0.06 -0.03 -0.01 0.00 0.01 16 1 0.02 0.06 -0.05 0.04 0.11 -0.05 -0.09 0.01 0.00 17 6 0.00 0.00 0.02 0.03 -0.06 -0.03 0.01 0.01 -0.01 18 1 -0.02 0.06 0.05 0.05 -0.11 -0.05 0.09 0.02 0.00 19 8 0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.01 0.03 0.01 20 8 -0.01 -0.01 0.00 -0.01 0.03 0.02 0.01 0.03 -0.01 21 6 0.00 0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 22 1 0.00 0.06 0.00 -0.10 -0.01 0.22 0.00 -0.19 -0.01 23 1 0.00 -0.03 0.00 0.15 0.00 -0.04 0.00 0.07 0.00 22 23 24 A A A Frequencies -- 988.5110 1000.1417 1034.7834 Red. masses -- 1.8845 1.7094 2.0039 Frc consts -- 1.0850 1.0074 1.2642 IR Inten -- 42.0569 14.3620 3.5289 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 -0.03 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 1 0.19 0.06 -0.04 0.05 0.03 -0.02 0.00 0.13 0.07 6 1 -0.20 0.07 0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 7 6 -0.04 0.00 -0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 8 1 0.16 0.02 -0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 9 1 -0.17 0.05 0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 10 6 0.04 0.00 0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 11 1 -0.16 0.02 0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 12 1 0.17 0.05 -0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 13 1 -0.04 -0.02 -0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 14 1 0.04 -0.02 0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 15 6 -0.07 0.01 -0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 16 1 -0.35 -0.05 -0.01 0.03 0.02 -0.01 -0.14 0.40 -0.22 17 6 0.07 0.01 0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 18 1 0.35 -0.05 0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 19 8 -0.03 0.08 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 20 8 0.03 0.08 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 21 6 0.00 -0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 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 -- 1049.7395 1061.9742 1067.8152 Red. masses -- 2.2853 1.6410 1.3022 Frc consts -- 1.4837 1.0904 0.8748 IR Inten -- 2.2307 2.8242 4.6954 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 1 -0.04 0.09 -0.02 0.05 0.02 -0.01 -0.02 0.06 -0.05 6 1 -0.04 -0.09 -0.02 -0.05 0.02 0.01 0.02 0.06 0.05 7 6 0.03 0.03 -0.03 -0.09 0.02 0.00 0.04 -0.01 -0.01 8 1 0.16 -0.20 -0.10 -0.02 0.18 0.06 0.04 -0.10 -0.04 9 1 -0.16 0.30 0.06 -0.16 0.07 0.10 0.04 -0.02 -0.03 10 6 0.03 -0.03 -0.03 0.09 0.02 0.00 -0.04 -0.01 0.01 11 1 0.16 0.20 -0.10 0.02 0.18 -0.06 -0.04 -0.10 0.04 12 1 -0.16 -0.30 0.06 0.16 0.07 -0.10 -0.04 -0.02 0.03 13 1 0.03 -0.02 0.04 -0.44 0.00 -0.04 0.29 -0.01 -0.06 14 1 0.03 0.02 0.04 0.44 0.00 0.04 -0.29 -0.01 0.06 15 6 -0.03 -0.09 0.06 -0.06 -0.02 0.04 -0.05 0.01 0.00 16 1 -0.28 -0.24 0.12 0.00 -0.24 0.12 -0.25 -0.03 0.01 17 6 -0.03 0.09 0.06 0.06 -0.02 -0.04 0.05 0.01 0.00 18 1 -0.28 0.24 0.12 0.00 -0.24 -0.12 0.25 -0.03 -0.01 19 8 0.01 0.10 0.03 0.06 0.00 -0.01 0.03 0.04 0.02 20 8 0.01 -0.10 0.03 -0.06 0.00 0.01 -0.03 0.04 -0.02 21 6 0.08 0.00 -0.18 0.00 0.04 0.00 0.00 -0.07 0.00 22 1 0.00 0.00 0.12 0.00 0.20 0.00 0.00 0.42 0.00 23 1 0.35 0.00 -0.18 0.00 -0.46 0.00 0.00 -0.68 0.00 28 29 30 A A A Frequencies -- 1081.6660 1086.5501 1108.8509 Red. masses -- 2.9863 1.5287 1.5127 Frc consts -- 2.0586 1.0633 1.0958 IR Inten -- 14.0866 14.3062 40.3833 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 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 6 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 7 6 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 8 1 -0.05 0.08 0.03 0.20 -0.29 -0.11 0.00 0.01 0.00 9 1 0.03 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 10 6 0.00 0.02 -0.01 -0.02 -0.01 -0.02 0.04 0.04 -0.02 11 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.02 0.00 12 1 -0.02 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 13 1 -0.30 0.01 0.22 0.01 0.02 0.19 0.30 0.02 0.31 14 1 0.29 0.01 -0.23 0.01 -0.02 0.19 0.30 -0.02 0.30 15 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 16 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.20 17 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 18 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 19 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 20 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 21 6 0.00 -0.18 0.00 -0.08 0.00 0.09 -0.07 0.00 0.02 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 -- 1115.2476 1115.5915 1144.4249 Red. masses -- 1.3622 1.3121 1.1291 Frc consts -- 0.9983 0.9621 0.8713 IR Inten -- 0.7006 0.9111 0.3444 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 0.00 -0.05 -0.01 -0.01 0.03 3 6 0.05 0.03 -0.04 -0.01 0.01 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 1 0.05 0.35 -0.27 -0.02 -0.16 0.12 0.01 0.17 -0.12 6 1 0.05 -0.35 -0.26 0.02 -0.17 -0.13 -0.01 0.17 0.12 7 6 -0.04 0.08 0.03 0.01 0.01 0.09 0.03 0.00 0.03 8 1 -0.09 0.11 0.04 -0.01 -0.32 -0.06 0.12 -0.32 -0.08 9 1 0.07 -0.08 -0.03 -0.12 0.41 -0.01 -0.10 0.27 0.04 10 6 -0.04 -0.08 0.03 -0.01 0.00 -0.08 -0.03 0.00 -0.03 11 1 -0.09 -0.10 0.03 0.00 -0.32 0.07 -0.12 -0.32 0.08 12 1 0.07 0.06 -0.03 0.12 0.41 0.01 0.10 0.27 -0.04 13 1 0.00 0.03 0.38 -0.04 0.02 0.38 -0.11 -0.02 -0.42 14 1 0.00 -0.03 0.40 0.04 0.02 -0.37 0.11 -0.02 0.42 15 6 0.01 -0.04 0.01 -0.04 0.01 -0.01 0.04 0.00 -0.01 16 1 -0.16 0.25 -0.12 -0.04 0.09 -0.04 0.04 -0.19 0.07 17 6 0.01 0.04 0.00 0.04 0.01 0.01 -0.04 0.00 0.01 18 1 -0.16 -0.25 -0.13 0.03 0.08 0.03 -0.04 -0.19 -0.07 19 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 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 -- 1145.3381 1156.0739 1183.9676 Red. masses -- 4.0480 1.7054 1.4841 Frc consts -- 3.1286 1.3429 1.2257 IR Inten -- 155.1861 6.4010 2.3076 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 1 0.03 0.23 -0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 6 1 0.03 -0.23 -0.12 0.08 0.31 0.22 0.01 0.20 0.15 7 6 0.00 0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 8 1 -0.03 0.11 0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 9 1 0.07 -0.02 -0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 10 6 0.00 -0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 11 1 -0.03 -0.11 0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 12 1 0.07 0.02 -0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 13 1 -0.01 -0.05 -0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 14 1 -0.01 0.05 -0.30 -0.19 -0.04 0.24 0.30 0.00 -0.24 15 6 -0.18 -0.08 0.05 -0.08 0.06 0.00 0.02 0.02 -0.01 16 1 0.15 -0.36 0.16 -0.09 0.03 0.01 -0.08 0.03 -0.02 17 6 -0.18 0.08 0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 18 1 0.15 0.36 0.16 -0.09 -0.02 0.01 -0.08 -0.03 -0.02 19 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 20 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 0.12 0.01 0.00 -0.01 0.01 0.00 0.00 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 -- 1194.9544 1214.1465 1216.3719 Red. masses -- 1.8946 1.6070 1.6116 Frc consts -- 1.5939 1.3958 1.4049 IR Inten -- 0.7871 9.8047 0.6498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.04 2 6 0.16 0.01 -0.01 0.02 0.03 0.06 -0.02 0.03 0.04 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 1 0.04 0.00 0.01 0.04 0.24 -0.18 0.00 -0.06 0.03 6 1 -0.04 0.00 -0.01 0.05 -0.24 -0.18 0.00 -0.05 -0.02 7 6 -0.08 0.00 0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 8 1 0.08 -0.11 -0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 9 1 -0.08 0.02 0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 10 6 0.08 0.00 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 11 1 -0.08 -0.11 0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 12 1 0.08 0.02 -0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 13 1 0.51 -0.01 -0.18 0.15 -0.03 -0.04 -0.31 0.02 -0.09 14 1 -0.50 -0.01 0.18 0.17 0.03 -0.04 0.31 0.02 0.09 15 6 0.02 -0.03 0.02 -0.08 0.05 -0.04 0.06 -0.10 0.08 16 1 0.32 0.17 -0.06 0.56 0.09 -0.02 -0.12 0.50 -0.21 17 6 -0.02 -0.03 -0.02 -0.09 -0.06 -0.04 -0.06 -0.10 -0.08 18 1 -0.32 0.17 0.06 0.57 -0.07 -0.02 0.10 0.51 0.21 19 8 -0.01 0.03 0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 20 8 0.01 0.03 -0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 21 6 0.00 -0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 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 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2244 1234.2437 1266.0150 Red. masses -- 1.6112 1.8880 1.4281 Frc consts -- 1.4414 1.6946 1.3486 IR Inten -- 3.6642 3.3725 0.0048 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 -0.02 0.00 -0.05 -0.02 5 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 0.03 0.34 -0.27 6 1 0.02 -0.02 -0.04 0.02 -0.22 -0.17 -0.03 0.34 0.27 7 6 0.03 0.00 0.00 0.03 -0.05 -0.02 0.02 0.01 -0.03 8 1 -0.12 0.04 0.00 -0.03 0.06 0.01 0.02 -0.08 -0.05 9 1 0.04 -0.06 -0.01 -0.15 0.17 0.10 -0.08 -0.01 0.13 10 6 -0.03 0.00 0.00 0.02 0.05 -0.02 -0.02 0.01 0.03 11 1 0.12 0.04 0.00 -0.03 -0.06 0.01 -0.01 -0.08 0.05 12 1 -0.04 -0.05 0.00 -0.15 -0.18 0.10 0.08 -0.01 -0.13 13 1 -0.17 0.00 -0.23 0.21 -0.03 0.21 0.01 0.02 0.39 14 1 0.16 -0.01 0.23 0.21 0.03 0.22 -0.01 0.03 -0.39 15 6 -0.08 -0.01 -0.05 -0.02 0.16 -0.01 0.00 0.01 0.02 16 1 0.51 0.05 -0.03 -0.41 -0.17 0.10 0.26 -0.04 0.04 17 6 0.08 0.00 0.05 -0.02 -0.16 -0.01 0.00 0.01 -0.02 18 1 -0.50 0.04 0.03 -0.43 0.17 0.11 -0.26 -0.04 -0.04 19 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 -0.02 0.01 0.02 20 8 0.04 0.03 -0.05 0.02 0.03 -0.03 0.02 0.01 -0.02 21 6 0.00 -0.02 0.00 0.00 0.00 0.03 0.00 0.01 0.00 22 1 0.00 -0.31 0.00 0.04 -0.01 -0.13 0.00 -0.18 0.00 23 1 0.00 -0.36 0.00 0.07 -0.01 0.00 0.00 -0.20 0.00 43 44 45 A A A Frequencies -- 1269.8011 1284.4791 1290.6683 Red. masses -- 1.6486 1.1249 1.1235 Frc consts -- 1.5662 1.0935 1.1027 IR Inten -- 9.3061 19.2658 3.7154 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 0.00 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 5 1 -0.05 -0.09 0.08 0.00 -0.10 0.07 0.01 0.03 -0.03 6 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 0.01 -0.03 -0.03 7 6 0.00 0.09 0.02 0.04 0.03 -0.02 0.01 0.01 -0.01 8 1 0.09 -0.17 -0.06 -0.42 -0.16 -0.14 -0.05 -0.09 -0.05 9 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 -0.02 -0.07 0.08 10 6 0.00 -0.09 0.02 -0.04 0.03 0.02 0.01 -0.01 -0.01 11 1 0.09 0.17 -0.06 0.42 -0.16 0.14 -0.05 0.09 -0.05 12 1 0.25 0.30 -0.13 0.18 -0.17 -0.42 -0.02 0.07 0.09 13 1 0.43 0.01 0.14 0.01 -0.01 -0.02 0.02 0.00 -0.03 14 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 0.03 0.00 -0.03 15 6 0.02 0.07 0.02 -0.01 -0.01 0.01 -0.02 0.01 0.00 16 1 0.10 -0.14 0.10 0.01 0.01 0.00 -0.06 0.00 0.01 17 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 18 1 0.10 0.14 0.10 -0.01 0.01 0.00 -0.06 0.01 0.01 19 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 20 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 -0.05 22 1 0.02 0.00 -0.04 0.00 0.15 0.00 -0.12 0.01 0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.01 0.10 46 47 48 A A A Frequencies -- 1293.3616 1293.8414 1296.3514 Red. masses -- 1.6067 1.1333 1.6181 Frc consts -- 1.5835 1.1177 1.6021 IR Inten -- 6.3628 22.8472 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 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 -0.04 -0.08 0.00 0.00 -0.01 -0.01 0.03 0.07 5 1 0.01 0.26 -0.17 0.01 0.03 -0.03 -0.01 -0.15 0.08 6 1 -0.01 0.26 0.17 0.01 -0.03 -0.03 0.01 -0.15 -0.08 7 6 -0.03 0.03 0.02 0.04 0.04 -0.02 0.04 -0.07 -0.03 8 1 0.08 -0.13 -0.04 -0.34 -0.28 -0.17 0.04 0.28 0.11 9 1 0.12 -0.18 -0.07 -0.12 -0.26 0.39 -0.13 0.34 -0.04 10 6 0.03 0.03 -0.02 0.04 -0.04 -0.02 -0.04 -0.07 0.03 11 1 -0.07 -0.14 0.04 -0.33 0.28 -0.17 -0.05 0.28 -0.11 12 1 -0.12 -0.18 0.07 -0.12 0.25 0.39 0.13 0.34 0.05 13 1 -0.14 0.02 0.00 0.00 0.00 -0.08 0.04 0.01 0.04 14 1 0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 0.01 -0.04 15 6 -0.06 -0.04 0.02 0.01 -0.01 -0.01 -0.06 -0.02 0.02 16 1 0.08 0.15 -0.07 -0.03 0.05 -0.03 0.29 0.04 -0.01 17 6 0.06 -0.04 -0.02 0.01 0.01 -0.01 0.06 -0.02 -0.02 18 1 -0.08 0.15 0.07 -0.02 -0.05 -0.03 -0.29 0.04 0.01 19 8 0.04 0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 20 8 -0.04 0.02 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 21 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.09 0.00 22 1 0.00 0.52 -0.01 0.03 0.00 -0.16 0.00 0.38 0.00 23 1 0.01 0.48 0.00 0.17 0.00 -0.03 0.00 0.33 0.00 49 50 51 A A A Frequencies -- 1312.0914 1332.5620 1745.7493 Red. masses -- 1.7602 1.7890 8.3671 Frc consts -- 1.7855 1.8717 15.0241 IR Inten -- 19.8613 16.7015 0.0081 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 1 0.00 0.11 -0.13 0.02 0.26 -0.15 -0.03 0.15 0.29 6 1 0.00 -0.11 -0.13 -0.02 0.26 0.15 -0.03 -0.15 0.29 7 6 -0.03 0.06 -0.01 0.07 -0.07 -0.02 0.00 0.01 0.00 8 1 0.39 -0.16 -0.03 -0.27 0.33 0.09 0.01 -0.01 0.00 9 1 0.13 -0.04 -0.18 -0.18 0.28 0.10 0.00 -0.01 0.00 10 6 -0.03 -0.06 -0.01 -0.07 -0.07 0.02 0.00 -0.01 0.00 11 1 0.39 0.16 -0.03 0.27 0.33 -0.09 0.01 0.01 0.00 12 1 0.13 0.04 -0.18 0.18 0.28 -0.10 0.00 0.01 0.00 13 1 0.08 0.02 -0.31 0.08 0.03 -0.11 -0.02 -0.01 0.24 14 1 0.08 -0.02 -0.31 -0.08 0.03 0.11 -0.02 0.01 0.24 15 6 0.03 -0.04 -0.01 0.04 -0.02 0.00 0.00 -0.01 0.00 16 1 -0.27 0.12 -0.08 -0.18 0.08 -0.04 -0.01 0.01 -0.01 17 6 0.03 0.04 -0.01 -0.04 -0.02 0.00 0.00 0.01 0.00 18 1 -0.27 -0.12 -0.08 0.18 0.08 0.04 -0.01 -0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 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 -- 2660.5782 2666.5632 2688.6086 Red. masses -- 1.0897 1.0812 1.0921 Frc consts -- 4.5446 4.5297 4.6512 IR Inten -- 22.5925 0.1306 66.7697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -0.06 8 1 0.00 0.00 0.00 -0.08 -0.19 0.46 -0.07 -0.19 0.46 9 1 0.00 0.00 0.00 0.40 0.18 0.24 0.39 0.18 0.23 10 6 0.00 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 -0.06 11 1 0.00 0.00 0.00 0.08 -0.19 -0.46 -0.07 0.19 0.46 12 1 0.00 0.00 0.00 -0.40 0.18 -0.24 0.39 -0.18 0.23 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.07 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 -- 2695.6866 2702.3787 2705.3553 Red. masses -- 1.0673 1.0621 1.0488 Frc consts -- 4.5697 4.5700 4.5225 IR Inten -- 17.4485 70.8444 40.1040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 9 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 0.02 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 0.01 12 1 0.02 -0.01 0.01 0.04 -0.02 0.02 0.02 -0.01 0.01 13 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 14 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 15 6 0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.02 16 1 -0.03 0.28 0.65 -0.02 0.25 0.57 -0.01 0.12 0.26 17 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 0.01 -0.02 18 1 0.03 0.28 -0.64 -0.02 -0.26 0.58 -0.01 -0.12 0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 22 1 0.00 0.00 0.00 -0.35 0.00 -0.08 0.77 0.00 0.18 23 1 0.00 0.00 0.00 0.05 0.00 0.22 -0.10 0.00 -0.44 58 59 60 A A A Frequencies -- 2717.5523 2719.0069 2748.0488 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6449 4.6532 4.6805 IR Inten -- 97.7653 1.2563 27.2944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 8 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.05 0.17 -0.46 9 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.38 0.17 0.26 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 11 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.05 0.17 0.47 12 1 0.02 -0.01 0.01 0.03 -0.02 0.02 -0.39 0.17 -0.27 13 1 0.01 0.71 -0.03 0.01 0.68 -0.03 0.00 0.04 0.00 14 1 -0.01 0.69 0.03 0.01 -0.70 -0.03 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.04 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 -- 2748.7002 2765.9251 2778.5424 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8298 4.9335 IR Inten -- 55.9937 93.7787 73.7367 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 1 0.00 0.02 0.03 -0.05 0.42 0.56 -0.05 0.42 0.56 6 1 0.00 -0.02 0.03 0.05 0.42 -0.56 -0.05 -0.42 0.56 7 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.17 0.47 0.00 0.00 0.00 0.00 0.01 -0.02 9 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 10 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.17 0.45 0.00 0.00 0.00 0.00 -0.01 -0.02 12 1 -0.38 0.17 -0.26 0.00 0.00 0.00 0.02 -0.01 0.01 13 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 14 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.379471543.886121700.09381 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) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02693 1.16896 1.06155 Zero-point vibrational energy 485016.6 (Joules/Mol) 115.92175 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.81 266.08 322.49 343.67 456.86 (Kelvin) 507.15 540.99 657.94 759.27 847.74 894.38 992.69 1084.60 1132.40 1201.18 1285.65 1312.61 1330.39 1373.57 1389.35 1390.16 1422.25 1438.98 1488.82 1510.34 1527.94 1536.35 1556.27 1563.30 1595.39 1604.59 1605.09 1646.57 1647.88 1663.33 1703.46 1719.27 1746.88 1750.09 1772.89 1775.80 1821.51 1826.96 1848.08 1856.98 1860.86 1861.55 1865.16 1887.80 1917.26 2511.74 3827.97 3836.58 3868.30 3878.49 3888.12 3892.40 3909.95 3912.04 3953.82 3954.76 3979.54 3997.70 Zero-point correction= 0.184733 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151862 Sum of electronic and zero-point Energies= 0.070676 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037805 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.988 88.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.027 18.371 Vibration 1 0.604 1.948 3.428 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 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 0.140766D-69 -69.851502 -160.839028 Total V=0 0.131714D+16 15.119631 34.814237 Vib (Bot) 0.348932D-83 -83.457260 -192.167442 Vib (Bot) 1 0.202458D+01 0.306334 0.705361 Vib (Bot) 2 0.108419D+01 0.035105 0.080831 Vib (Bot) 3 0.880934D+00 -0.055056 -0.126772 Vib (Bot) 4 0.821315D+00 -0.085490 -0.196849 Vib (Bot) 5 0.592884D+00 -0.227030 -0.522756 Vib (Bot) 6 0.522577D+00 -0.281850 -0.648983 Vib (Bot) 7 0.482197D+00 -0.316776 -0.729403 Vib (Bot) 8 0.372777D+00 -0.428550 -0.986774 Vib (Bot) 9 0.303698D+00 -0.517558 -1.191721 Vib (Bot) 10 0.256230D+00 -0.591370 -1.361679 Vib (V=0) 0.326493D+02 1.513873 3.485822 Vib (V=0) 1 0.258540D+01 0.412529 0.949882 Vib (V=0) 2 0.169393D+01 0.228895 0.527050 Vib (V=0) 3 0.151294D+01 0.179821 0.414054 Vib (V=0) 4 0.146154D+01 0.164811 0.379490 Vib (V=0) 5 0.127557D+01 0.105705 0.243395 Vib (V=0) 6 0.122325D+01 0.087514 0.201509 Vib (V=0) 7 0.119463D+01 0.077234 0.177838 Vib (V=0) 8 0.112367D+01 0.050638 0.116599 Vib (V=0) 9 0.108501D+01 0.035432 0.081586 Vib (V=0) 10 0.106183D+01 0.026055 0.059995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547240D+06 5.738178 13.212643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031361 0.000095753 0.000139795 2 6 -0.000007089 -0.000008659 0.000015979 3 6 -0.000014941 0.000016920 0.000010826 4 6 -0.000001782 -0.000120152 -0.000152395 5 1 0.000014205 -0.000006827 -0.000043215 6 1 0.000017580 0.000020942 0.000034623 7 6 -0.000009543 0.000035989 -0.000033651 8 1 -0.000006623 0.000001383 0.000008215 9 1 -0.000002266 -0.000002553 -0.000001128 10 6 0.000020894 -0.000015968 -0.000008911 11 1 -0.000009039 -0.000003181 0.000005803 12 1 -0.000008546 -0.000004346 0.000008747 13 1 0.000005890 0.000006534 0.000006364 14 1 0.000004464 -0.000007334 0.000004655 15 6 0.000030620 -0.000024225 0.000016857 16 1 -0.000008424 -0.000012407 -0.000001937 17 6 0.000025821 0.000042293 -0.000072578 18 1 0.000000021 0.000000555 0.000007184 19 8 -0.000008175 0.000001448 0.000023394 20 8 0.000029019 -0.000080298 0.000016547 21 6 -0.000037695 0.000064746 0.000045383 22 1 0.000004215 0.000003249 -0.000014510 23 1 -0.000007246 -0.000003861 -0.000016050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152395 RMS 0.000038557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066854 RMS 0.000012794 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 0.00588 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04772 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07038 Eigenvalues --- 0.07175 0.07190 0.07643 0.07918 0.08492 Eigenvalues --- 0.09001 0.09542 0.09740 0.09754 0.10039 Eigenvalues --- 0.14221 0.16119 0.18071 0.22178 0.23159 Eigenvalues --- 0.23590 0.24647 0.25109 0.25214 0.25388 Eigenvalues --- 0.25392 0.25539 0.25610 0.25892 0.26696 Eigenvalues --- 0.27422 0.28018 0.29405 0.30040 0.30077 Eigenvalues --- 0.30580 0.31562 0.33296 0.33944 0.34238 Eigenvalues --- 0.42128 0.46281 0.64188 Angle between quadratic step and forces= 55.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017392 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00001 0.00000 0.00005 0.00005 2.86175 R2 2.53495 -0.00007 0.00000 -0.00013 -0.00013 2.53482 R3 2.03749 -0.00001 0.00000 -0.00003 -0.00003 2.03747 R4 2.93738 0.00002 0.00000 0.00014 0.00014 2.93752 R5 2.09216 0.00001 0.00000 0.00002 0.00002 2.09219 R6 2.93537 -0.00001 0.00000 -0.00008 -0.00008 2.93529 R7 2.86170 0.00001 0.00000 0.00006 0.00006 2.86175 R8 2.93751 -0.00001 0.00000 0.00001 0.00001 2.93752 R9 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09219 R10 2.93519 0.00002 0.00000 0.00010 0.00010 2.93529 R11 2.03749 -0.00001 0.00000 -0.00002 -0.00002 2.03747 R12 2.08390 -0.00001 0.00000 -0.00002 -0.00002 2.08388 R13 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 R14 2.92264 -0.00003 0.00000 -0.00009 -0.00009 2.92255 R15 2.08393 -0.00001 0.00000 -0.00005 -0.00005 2.08388 R16 2.08710 0.00000 0.00000 0.00002 0.00002 2.08711 R17 2.09019 -0.00001 0.00000 -0.00004 -0.00004 2.09015 R18 2.94569 -0.00002 0.00000 -0.00015 -0.00015 2.94554 R19 2.72889 0.00002 0.00000 0.00003 0.00003 2.72893 R20 2.09018 0.00000 0.00000 -0.00003 -0.00003 2.09015 R21 2.72871 0.00005 0.00000 0.00021 0.00021 2.72893 R22 2.72120 -0.00002 0.00000 -0.00008 -0.00008 2.72112 R23 2.72086 0.00007 0.00000 0.00026 0.00026 2.72112 R24 2.07533 -0.00001 0.00000 -0.00007 -0.00007 2.07526 R25 2.07682 0.00001 0.00000 0.00004 0.00004 2.07685 A1 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A2 2.07727 -0.00002 0.00000 -0.00021 -0.00021 2.07706 A3 2.20484 0.00002 0.00000 0.00021 0.00021 2.20505 A4 1.87228 -0.00001 0.00000 0.00002 0.00002 1.87230 A5 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A6 1.90144 0.00000 0.00000 -0.00006 -0.00006 1.90137 A7 1.94968 0.00000 0.00000 0.00000 0.00000 1.94969 A8 1.85037 0.00001 0.00000 0.00003 0.00003 1.85041 A9 1.92724 -0.00001 0.00000 0.00000 0.00000 1.92724 A10 1.87259 -0.00001 0.00000 -0.00029 -0.00029 1.87230 A11 1.95852 0.00001 0.00000 0.00009 0.00009 1.95860 A12 1.90115 0.00000 0.00000 0.00022 0.00022 1.90137 A13 1.94959 0.00000 0.00000 0.00010 0.00010 1.94969 A14 1.85038 0.00001 0.00000 0.00003 0.00003 1.85041 A15 1.92738 0.00000 0.00000 -0.00014 -0.00014 1.92724 A16 2.00107 0.00001 0.00000 0.00001 0.00001 2.00108 A17 2.20484 0.00002 0.00000 0.00021 0.00021 2.20505 A18 2.07728 -0.00002 0.00000 -0.00023 -0.00023 2.07706 A19 1.92617 0.00000 0.00000 -0.00013 -0.00013 1.92603 A20 1.90659 0.00000 0.00000 -0.00003 -0.00003 1.90655 A21 1.91805 0.00000 0.00000 0.00006 0.00006 1.91811 A22 1.85316 0.00000 0.00000 0.00007 0.00007 1.85323 A23 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A24 1.92451 0.00000 0.00000 0.00004 0.00004 1.92455 A25 1.91817 0.00000 0.00000 -0.00006 -0.00006 1.91811 A26 1.92601 0.00000 0.00000 0.00002 0.00002 1.92603 A27 1.90669 -0.00001 0.00000 -0.00013 -0.00013 1.90655 A28 1.93423 0.00000 0.00000 0.00010 0.00010 1.93433 A29 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A30 1.85314 0.00000 0.00000 0.00009 0.00009 1.85323 A31 1.95567 0.00000 0.00000 -0.00012 -0.00012 1.95555 A32 1.91415 -0.00001 0.00000 0.00008 0.00008 1.91422 A33 1.94914 -0.00001 0.00000 0.00002 0.00002 1.94916 A34 1.99415 0.00000 0.00000 -0.00002 -0.00002 1.99413 A35 1.81338 0.00000 0.00000 -0.00001 -0.00001 1.81336 A36 1.83176 0.00001 0.00000 0.00007 0.00007 1.83183 A37 1.91426 0.00000 0.00000 -0.00004 -0.00004 1.91422 A38 1.95537 0.00001 0.00000 0.00018 0.00018 1.95555 A39 1.94941 -0.00001 0.00000 -0.00025 -0.00025 1.94916 A40 1.99404 0.00000 0.00000 0.00008 0.00008 1.99413 A41 1.83180 0.00000 0.00000 0.00003 0.00003 1.83183 A42 1.81340 0.00000 0.00000 -0.00004 -0.00004 1.81336 A43 1.90017 0.00000 0.00000 -0.00002 -0.00002 1.90015 A44 1.90024 -0.00002 0.00000 -0.00009 -0.00009 1.90015 A45 1.85477 0.00000 0.00000 0.00002 0.00002 1.85478 A46 1.87267 0.00000 0.00000 -0.00002 -0.00002 1.87265 A47 1.91539 -0.00001 0.00000 -0.00002 -0.00002 1.91536 A48 1.87269 0.00000 0.00000 -0.00003 -0.00003 1.87265 A49 1.91555 -0.00001 0.00000 -0.00019 -0.00019 1.91536 A50 2.02481 0.00001 0.00000 0.00023 0.00023 2.02504 D1 -1.00701 0.00002 0.00000 0.00065 0.00065 -1.00636 D2 3.12845 0.00002 0.00000 0.00062 0.00062 3.12907 D3 0.98873 0.00002 0.00000 0.00067 0.00067 0.98939 D4 2.13613 -0.00001 0.00000 -0.00078 -0.00078 2.13535 D5 -0.01160 -0.00001 0.00000 -0.00081 -0.00081 -0.01240 D6 -2.15132 -0.00001 0.00000 -0.00076 -0.00076 -2.15208 D7 0.00095 -0.00003 0.00000 -0.00095 -0.00095 0.00000 D8 3.14124 0.00001 0.00000 0.00048 0.00048 -3.14146 D9 3.14087 0.00000 0.00000 0.00060 0.00060 3.14146 D10 -0.00203 0.00004 0.00000 0.00203 0.00203 0.00000 D11 3.09408 0.00000 0.00000 -0.00010 -0.00010 3.09398 D12 -1.15791 0.00000 0.00000 -0.00012 -0.00012 -1.15803 D13 0.95562 0.00000 0.00000 -0.00005 -0.00005 0.95556 D14 -1.03589 0.00000 0.00000 -0.00007 -0.00007 -1.03596 D15 0.99530 0.00000 0.00000 -0.00009 -0.00009 0.99521 D16 3.10883 0.00000 0.00000 -0.00002 -0.00002 3.10880 D17 1.06435 0.00000 0.00000 -0.00005 -0.00005 1.06430 D18 3.09555 0.00000 0.00000 -0.00007 -0.00007 3.09548 D19 -1.07411 0.00000 0.00000 0.00000 0.00000 -1.07412 D20 -0.93834 0.00001 0.00000 -0.00006 -0.00006 -0.93841 D21 3.11126 0.00000 0.00000 -0.00028 -0.00028 3.11097 D22 1.08495 0.00000 0.00000 -0.00020 -0.00020 1.08476 D23 1.07160 0.00000 0.00000 -0.00005 -0.00005 1.07155 D24 -1.16199 -0.00001 0.00000 -0.00028 -0.00028 -1.16226 D25 3.09490 0.00000 0.00000 -0.00019 -0.00019 3.09471 D26 -3.09681 0.00001 0.00000 -0.00003 -0.00003 -3.09684 D27 0.95279 0.00000 0.00000 -0.00025 -0.00025 0.95253 D28 -1.07351 0.00000 0.00000 -0.00017 -0.00017 -1.07368 D29 1.00553 0.00003 0.00000 0.00084 0.00084 1.00636 D30 -2.13486 0.00000 0.00000 -0.00049 -0.00049 -2.13535 D31 -3.12989 0.00002 0.00000 0.00081 0.00081 -3.12907 D32 0.01291 -0.00001 0.00000 -0.00051 -0.00051 0.01240 D33 -0.99024 0.00002 0.00000 0.00085 0.00085 -0.98939 D34 2.15256 -0.00001 0.00000 -0.00048 -0.00048 2.15208 D35 -0.95536 0.00000 0.00000 -0.00021 -0.00021 -0.95556 D36 -3.09368 0.00000 0.00000 -0.00030 -0.00030 -3.09399 D37 1.15837 0.00000 0.00000 -0.00035 -0.00035 1.15802 D38 -3.10862 0.00000 0.00000 -0.00018 -0.00018 -3.10880 D39 1.03624 0.00000 0.00000 -0.00028 -0.00028 1.03596 D40 -0.99489 0.00000 0.00000 -0.00032 -0.00032 -0.99521 D41 1.07420 0.00000 0.00000 -0.00008 -0.00008 1.07412 D42 -1.06413 0.00000 0.00000 -0.00018 -0.00018 -1.06430 D43 -3.09526 0.00000 0.00000 -0.00022 -0.00022 -3.09548 D44 -3.11069 -0.00001 0.00000 -0.00028 -0.00028 -3.11097 D45 0.93863 0.00000 0.00000 -0.00022 -0.00022 0.93841 D46 -1.08440 -0.00001 0.00000 -0.00036 -0.00036 -1.08476 D47 1.16233 0.00000 0.00000 -0.00007 -0.00007 1.16226 D48 -1.07154 0.00001 0.00000 0.00000 0.00000 -1.07155 D49 -3.09457 0.00000 0.00000 -0.00014 -0.00014 -3.09471 D50 -0.95241 0.00000 0.00000 -0.00012 -0.00012 -0.95253 D51 3.09690 0.00000 0.00000 -0.00006 -0.00006 3.09684 D52 1.07388 0.00000 0.00000 -0.00020 -0.00020 1.07368 D53 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D54 2.13346 0.00000 0.00000 0.00004 0.00004 2.13351 D55 -2.10295 0.00000 0.00000 0.00020 0.00020 -2.10274 D56 -2.13362 0.00000 0.00000 0.00012 0.00012 -2.13351 D57 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D58 2.04661 0.00001 0.00000 0.00033 0.00033 2.04694 D59 2.10273 0.00000 0.00000 0.00001 0.00001 2.10274 D60 -2.04700 0.00000 0.00000 0.00006 0.00006 -2.04694 D61 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D62 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D63 2.21194 0.00000 0.00000 0.00027 0.00027 2.21221 D64 -2.09651 0.00000 0.00000 0.00028 0.00028 -2.09623 D65 -2.21231 -0.00001 0.00000 0.00010 0.00010 -2.21221 D66 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D67 1.97435 0.00001 0.00000 0.00040 0.00040 1.97474 D68 2.09614 -0.00001 0.00000 0.00009 0.00009 2.09623 D69 -1.97511 0.00000 0.00000 0.00037 0.00037 -1.97474 D70 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D71 1.81330 -0.00001 0.00000 -0.00018 -0.00018 1.81312 D72 -2.35859 -0.00001 0.00000 -0.00032 -0.00032 -2.35891 D73 -0.25942 0.00000 0.00000 -0.00032 -0.00032 -0.25975 D74 -1.81292 0.00000 0.00000 -0.00019 -0.00019 -1.81312 D75 0.26010 -0.00001 0.00000 -0.00035 -0.00035 0.25975 D76 2.35917 0.00000 0.00000 -0.00026 -0.00026 2.35891 D77 0.42630 0.00000 0.00000 0.00012 0.00012 0.42642 D78 2.42535 0.00000 0.00000 0.00008 0.00008 2.42543 D79 -1.64379 0.00001 0.00000 0.00034 0.00034 -1.64345 D80 -0.42658 0.00001 0.00000 0.00016 0.00016 -0.42642 D81 -2.42562 0.00001 0.00000 0.00019 0.00019 -2.42543 D82 1.64340 -0.00001 0.00000 0.00005 0.00005 1.64345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.795778D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5545 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5532 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1028 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1045 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5466 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1028 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1044 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1061 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5588 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4441 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1061 -DE/DX = 0.0 ! ! R21 R(17,20) 1.444 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4398 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6533 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0187 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.328 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.2738 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.219 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.9442 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.7087 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0186 -DE/DX = 0.0 ! ! A9 A(14,2,17) 110.4229 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.2914 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.2147 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.928 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.7032 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0191 -DE/DX = 0.0 ! ! A15 A(13,3,15) 110.4309 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6527 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3278 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0194 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.3613 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2393 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.8964 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.1783 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8288 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.2662 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9031 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.3523 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.2451 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8235 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.2693 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.177 -DE/DX = 0.0 ! ! A31 A(3,15,16) 112.0519 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6726 -DE/DX = 0.0 ! ! A33 A(3,15,19) 111.6775 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.2564 -DE/DX = 0.0 ! ! A35 A(16,15,19) 103.8988 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9523 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6792 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.0345 -DE/DX = 0.0 ! ! A39 A(2,17,20) 111.6927 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.2502 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9545 -DE/DX = 0.0 ! ! A42 A(18,17,20) 103.9002 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.8715 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.8757 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2703 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2962 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7436 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.297 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.753 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0132 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.6975 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.247 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 56.6499 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.3911 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.6644 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -123.2615 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0546 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -180.0203 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9584 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1165 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2779 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.3433 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7527 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.3523 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.0265 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.1226 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 60.9829 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 177.3617 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.5423 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -53.7631 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 178.2618 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.1633 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.3982 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -66.5769 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 177.3246 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.4342 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 54.5907 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -61.5078 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.6126 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.3184 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.3294 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.7396 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -56.7364 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 123.3326 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7379 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -177.2549 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.3698 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.1108 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.3722 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.0031 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.5471 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -60.9699 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -177.3453 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -178.2293 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 53.7793 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.1314 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 66.5965 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3949 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -177.3056 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -54.5693 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.4393 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 61.5286 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0006 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 122.2384 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.4899 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -122.2476 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0098 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 117.2619 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.4777 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -117.2844 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0128 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0008 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 126.7351 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -120.1213 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -126.7563 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.022 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 113.1217 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 120.1001 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -113.1655 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0219 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 103.8943 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -135.1373 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -14.8639 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -103.8729 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 14.9025 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 135.1706 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 24.4252 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 138.9622 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -94.1821 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -24.4414 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -138.9778 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 94.1597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C9H12O2|MW4015|16-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.5820019282,-0.6234032569,0.5819605244|C,-2 .0830945719,-0.7200320741,0.3891283508|C,-3.0518624778,1.6891788549,0. 1841154463|C,-4.0808210749,0.617414584,0.4770435028|H,-4.1420530999,-1 .5218029505,0.786232422|H,-5.1161378662,0.9004065575,0.5796687899|C,-1 .7599217083,-0.137664674,-1.0153493348|H,-0.6710600621,-0.138608003,-1 .1898383104|H,-2.1963074656,-0.7926944242,-1.7901522048|C,-2.335139071 7,1.2928110208,-1.1370803082|H,-1.5378434715,2.0171749946,-1.373126381 1|H,-3.0559268188,1.3455750432,-1.9722319456|H,-3.5047518369,2.6972672 26,0.117704053|H,-1.7131409545,-1.7579141362,0.4971223024|C,-1.9614554 95,1.656412861,1.2897760655|H,-1.1972980192,2.4424714213,1.1428337046| C,-1.3817060573,0.2146537896,1.4124837955|H,-0.2795735985,0.1602171151 ,1.3366855055|O,-2.5132728093,1.9481845186,2.5919664823|O,-1.655863370 8,-0.1826284479,2.7733889127|C,-2.6261680007,0.7203280134,3.3357508012 |H,-2.3146227342,0.9334793138,4.3670563091|H,-3.6357951768,0.303748873 2,3.2135728268||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140572|RMSD= 4.812e-010|RMSF=3.856e-005|ZeroPoint=0.1847331|Thermal=0.1930031|Dipol e=-0.0323054,-0.0891373,-0.8909495|DipoleDeriv=-0.0408153,-0.0860249,- 0.0047859,-0.1057005,-0.2864497,0.007124,-0.0219991,0.0132646,-0.21331 11,-0.0741087,-0.0230361,-0.0012822,0.0476675,-0.2322487,0.0044298,0.0 040597,0.0615031,-0.057667,-0.139449,0.114374,-0.01949,0.0486328,-0.17 22098,0.0159736,0.0337164,-0.0175231,-0.0523113,-0.2526539,0.117393,-0 .017999,0.1347156,-0.0796049,-0.0203317,-0.0289504,-0.0380276,-0.20805 38,0.1009637,0.1028973,-0.0042186,0.0622597,0.2323662,-0.0109607,-0.00 11145,-0.0181708,0.1552999,0.2469308,-0.0904182,0.007984,-0.0502753,0. 0902561,0.0115835,-0.0006705,0.0167304,0.1514232,-0.3333588,0.013731,- 0.0081703,-0.015247,-0.1854076,-0.1448201,0.0227001,-0.1126751,-0.3164 27,0.1599042,-0.0031548,-0.0255197,-0.0112886,0.0967733,0.0250775,-0.0 078996,0.0185794,0.1288945,0.1335447,0.0150265,0.0218872,0.013757,0.12 89674,0.0620005,-0.007037,0.0467387,0.1493809,-0.2542678,-0.1077721,-0 .0873717,-0.0727971,-0.2293427,0.081346,-0.0474381,0.0777578,-0.351507 3,0.1223818,0.0283324,-0.0057936,0.0385555,0.1265286,-0.0331833,0.0010 937,-0.0168273,0.1366627,0.1407347,0.0116147,0.0569982,0.007797,0.1076 887,-0.0227903,0.0257471,-0.0317044,0.1634055,0.0975766,-0.0423018,0.0 078017,-0.0613612,0.2057061,-0.0253605,-0.0009432,-0.0047136,0.0736514 ,0.0979909,-0.0618826,-0.0014462,-0.0430975,0.2062025,0.0015779,0.0038 18,-0.0205323,0.0727029,0.1413657,-0.1519062,-0.1157177,-0.1080889,-0. 0532534,0.1423765,-0.0151977,0.104324,0.7147993,0.1103098,0.0647908,-0 .0180184,0.0742718,0.1626378,-0.0120237,-0.004081,-0.0144913,0.0068497 ,-0.0827668,0.1243914,-0.0508808,0.0933311,0.1438854,-0.0933993,0.0008 432,0.0057911,0.7419814,0.2059214,-0.0263929,-0.0059229,-0.0338981,0.0 671018,-0.0147691,0.0036496,-0.0028528,0.006822,-0.4347181,0.0325295,0 .2286132,0.0165883,-0.5793153,0.1396597,0.0381026,0.1407091,-0.9310729 ,-0.502876,0.1083044,0.2740332,0.0966284,-0.5447316,0.0077393,0.136924 4,-0.1251885,-0.8973964,0.3936451,-0.2020125,-0.2875326,-0.192435,0.74 38747,-0.1631289,-0.1744148,-0.117453,0.2796603,0.0571115,0.0068249,0. 0782198,0.0021706,0.0613276,0.0443566,0.0233982,0.0223081,0.208151,0.1 066282,0.0547105,-0.0214212,0.0578369,-0.0108029,-0.0024875,0.0157102, 0.0124641,0.0380419|Polar=60.1306834,-6.3770321,72.6811676,-2.8334275, -1.7610833,67.9123779|HyperPolar=-19.2501355,0.1832666,-8.6309774,-12. 7066288,-5.4755862,-0.8574952,-3.7282595,-10.046088,-6.1691539,-31.551 7724|PG=C01 [X(C9H12O2)]|NImag=0||0.52054381,-0.10130085,0.81507820,-0 .03611702,-0.07814082,0.17529706,-0.20941730,-0.00187076,0.02091669,0. 48117372,0.01856309,-0.05896340,-0.00281749,-0.03451744,0.49138906,0.0 1657679,0.00005027,-0.06070143,-0.00417765,-0.00832584,0.41551117,0.01 139033,-0.01586563,0.00157787,-0.00308553,0.00407506,-0.00021561,0.452 49528,-0.01502493,-0.05520097,0.01071934,0.00391726,-0.01137900,0.0009 5695,-0.00447559,0.51956578,0.00095451,0.01142524,0.00485326,-0.000024 04,0.00052253,-0.00378211,-0.00590745,-0.01260109,0.41605337,-0.135948 16,0.19109875,-0.01586185,-0.03652041,0.03447504,0.00114405,-0.1308495 4,-0.08448859,0.02053053,0.56729592,0.16549453,-0.50749942,0.03995254, 0.03535301,-0.00933840,-0.00338150,-0.06384736,-0.13432490,0.01863790, -0.15036610,0.77023640,-0.01248662,0.03695370,-0.06065525,0.00096655,- 0.00248581,0.00689951,0.01864798,0.02248699,-0.06391264,-0.03551724,-0 .06519820,0.17339696,-0.08534601,-0.08332528,0.01773885,-0.02697905,-0 .01978082,0.00728577,-0.00028584,0.00125504,0.00095784,0.00726154,0.00 520981,-0.00093502,0.10794387,-0.08251733,-0.16649795,0.02896143,-0.00 632927,0.00059286,0.00214635,0.00092391,-0.00223670,0.00127757,-0.0096 5992,-0.03987741,0.00774093,0.09593997,0.20783039,0.01776722,0.0293155 7,-0.04764184,0.00579330,0.00373862,0.00663423,0.00105485,0.00126032,0 .00777591,0.00103126,0.00561037,0.00455867,-0.02531694,-0.03921894,0.0 3142160,-0.01781521,0.01669337,0.00091511,-0.00028451,0.00091496,0.000 97569,-0.02759926,-0.00569267,0.00563266,-0.21006604,0.04842768,0.0162 3993,0.00061930,0.00061237,-0.00039928,0.25580806,0.03154798,-0.015822 13,-0.00134755,0.00125611,-0.00222956,0.00129185,-0.01910121,0.0011424 8,0.00320771,0.04764648,-0.04690336,-0.00572020,0.00027168,-0.00040355 ,-0.00022770,-0.05932193,0.06598955,-0.00129540,0.00064824,0.00557949, 0.00099145,0.00135059,0.00776812,0.00763061,0.00181641,0.00670558,0.01 658968,-0.00588151,-0.04251887,-0.00035217,-0.00027755,-0.00174443,-0. 02364248,0.00193357,0.02540003,-0.01989266,-0.00851840,0.02830883,-0.0 5841737,-0.00937235,0.02464205,-0.00840352,0.01727493,0.00870769,-0.00 494336,0.00198525,0.00343274,-0.00157010,0.00021945,-0.00067700,0.0003 1896,-0.00024207,-0.00099992,0.43884757,-0.00969476,0.00437373,0.00423 662,-0.00390877,-0.06985901,0.03385255,0.01636523,-0.01693036,-0.01447 182,0.00126462,-0.00220271,-0.00070054,0.00018132,-0.00008613,0.000255 96,-0.00001928,0.00001367,0.00012376,-0.01172280,0.43354820,0.02442657 ,0.00408363,-0.01362235,0.01819305,0.04105169,-0.14546513,0.01018683,- 0.02161399,-0.00133779,0.00307952,0.00100007,-0.00056791,0.00009125,-0 .00029752,-0.00064931,-0.00017604,0.00001082,-0.00011894,-0.01358759,0 .01318987,0.43837277,-0.00020860,-0.00020674,0.00055717,-0.01198284,-0 .00498252,0.01336656,-0.00018805,0.00030831,-0.00002371,0.00010274,-0. 00005862,-0.00002695,-0.00006887,-0.00003068,0.00001690,-0.00004819,0. 00000443,-0.00001906,-0.20960480,-0.00037725,0.02758200,0.25736753,-0. 00019235,-0.00030530,0.00115361,-0.00978747,0.00095145,0.00613413,0.00 062712,-0.00149813,0.00027874,-0.00008256,0.00008238,0.00006759,-0.000 10386,0.00005582,-0.00006167,0.00002720,-0.00002347,-0.00008458,-0.002 31368,-0.03309689,0.00056428,-0.00310690,0.04565945,0.00034805,0.00102 590,-0.00254185,0.02673417,0.00648330,-0.01435354,0.00016397,0.0002616 8,-0.00038796,0.00005707,-0.00027880,-0.00002482,0.00026896,-0.0000003 3,0.00014928,-0.00003064,0.00002837,0.00018127,0.02547961,-0.00012432, -0.03701114,-0.03849669,-0.00392326,0.05042402,-0.00028428,-0.00003253 ,0.00068550,0.00477300,0.00156711,0.00129010,-0.00029089,0.00076909,0. 00004602,-0.00007085,0.00002329,-0.00002681,0.00000765,0.00001691,0.00 015636,-0.00003330,0.00002077,0.00007344,-0.06362175,-0.04439323,-0.05 239099,-0.01754078,-0.01400323,-0.01506465,0.07147927,0.00039645,-0.00 003608,-0.00034671,0.00197201,0.00577232,0.00250408,0.00038046,-0.0013 1333,0.00018071,-0.00003855,0.00011385,0.00007263,0.00003155,0.0001069 2,0.00004119,0.00002890,-0.00000217,-0.00000469,-0.04285292,-0.0956330 0,-0.07445444,-0.00615181,0.00045824,-0.00350652,0.04899322,0.12485255 ,0.00053378,-0.00012716,-0.00099820,-0.00696781,-0.00791200,-0.0359927 8,0.00007624,0.00028514,-0.00018583,-0.00017758,-0.00019707,-0.0000274 2,-0.00003517,0.00007531,-0.00008883,0.00011365,-0.00001102,-0.0000340 3,-0.05015883,-0.07486684,-0.12083599,-0.00432542,-0.00202818,0.002098 96,0.06072400,0.09049557,0.15720818,-0.00230419,-0.00159403,0.00215929 ,0.00498205,0.00113237,-0.00349752,-0.07556025,0.01625907,0.04332449,- 0.02000393,-0.00952758,0.02470386,0.00008673,0.00018323,-0.00065941,-0 .00063760,-0.00082222,-0.00019470,-0.07556563,0.03973993,-0.00158915,- 0.01872252,0.02754409,-0.00013335,0.00519266,-0.00333601,0.00010755,0. 42471327,-0.00083642,-0.00443769,0.00341980,0.00182499,-0.02339454,0.0 1985019,0.01035484,-0.06302247,-0.01874093,-0.00894364,0.00583808,0.01 326716,0.00007601,0.00015160,-0.00082003,-0.00070441,-0.00105091,-0.00 063791,0.04274914,-0.16147343,0.00518071,0.01365965,-0.01038059,0.0000 1113,0.00590698,-0.03209437,-0.00732087,0.00405573,0.44218918,0.002975 13,0.00190448,-0.00097976,-0.00748954,0.02598146,-0.00826683,0.0445020 8,-0.02805419,-0.13508268,0.02166197,0.01063461,-0.01496060,-0.0001204 0,-0.00015982,-0.00002549,-0.00003592,0.00028767,-0.00061669,-0.004867 91,0.01269273,-0.05854038,0.00090548,-0.00169587,0.00353726,0.00384112 ,-0.01675464,0.00116250,-0.00210357,-0.01928336,0.44379056,0.00002976, -0.00000777,0.00003186,-0.00037092,0.00081005,0.00005849,-0.01543122,- 0.00716053,0.01505747,-0.00058703,0.00028552,0.00128517,-0.00001567,-0 .00001149,-0.00008276,-0.00008558,-0.00011145,-0.00002806,0.00584211,0 .00167099,-0.00062730,0.00076009,0.00092285,-0.00009889,-0.00023938,0. 00049647,-0.00003877,-0.12908630,-0.08677993,0.02791117,0.15695497,0.0 0000767,0.00018368,-0.00009726,0.00052181,-0.00135355,-0.00004395,-0.0 0044914,0.00444045,0.00209787,0.00023337,-0.00024688,-0.00076696,-0.00 002906,-0.00004549,0.00007918,0.00000101,0.00009965,0.00006345,-0.0120 9132,-0.03394125,0.00665643,0.00010978,-0.00031621,0.00015968,0.000591 57,-0.00178162,0.00000690,-0.08521473,-0.11012833,0.02451765,0.1023864 1,0.14209840,-0.00015019,0.00020948,-0.00005281,0.00022653,0.00011613, -0.00034907,0.02410082,0.01075751,-0.01439657,0.00105095,-0.00081789,- 0.00222179,-0.00001002,-0.00000911,0.00017037,0.00018250,0.00018830,0. 00012219,0.00182989,0.00552209,0.00252928,0.00003095,0.00000884,0.0006 2231,-0.00009395,0.00016466,0.00005825,0.02566180,0.02345696,-0.040489 53,-0.03968910,-0.03141529,0.05439756,0.00002299,-0.00011804,0.0000511 6,-0.00022703,0.00031580,0.00011073,0.00732455,0.00032431,0.00521547,- 0.00001971,0.00010096,0.00030241,-0.00000105,-0.00000985,0.00005387,0. 00006849,-0.00001632,0.00015487,-0.01038346,0.01207086,-0.01132190,-0. 00042798,0.00069077,-0.00008488,0.00066619,0.00027104,0.00001626,-0.11 200115,0.00463104,-0.09039676,-0.01793876,-0.00652767,-0.01370560,0.13 333116,-0.00009415,0.00002315,-0.00008415,0.00070964,-0.00140443,0.000 12390,-0.00188676,0.00267242,-0.00671563,-0.00033216,-0.00018077,0.000 58531,-0.00001251,-0.00002142,0.00005187,-0.00005677,0.00003222,0.0000 5815,0.02120818,-0.01211101,0.01795317,0.00078344,-0.00157560,0.000103 47,0.00076625,-0.00037421,0.00049544,0.00341018,-0.03315682,0.00438953 ,-0.01263151,0.00046419,-0.00847916,-0.01207401,0.04577946,-0.00025063 ,0.00000394,-0.00003091,0.00014776,0.00004616,-0.00015979,-0.00776439, -0.00483802,-0.03543843,0.00040643,0.00034638,-0.00111222,0.00007928,0 .00008456,-0.00004669,0.00004460,-0.00009751,-0.00007483,-0.00883260,0 .00801839,-0.00324223,-0.00016802,0.00024990,0.00004126,0.00023282,-0. 00014813,0.00085297,-0.08886505,0.00631475,-0.13493888,-0.00391056,-0. 00170004,0.00249063,0.10787860,-0.00714442,0.17442175,-0.00174167,-0.0 0171630,0.00053470,0.00007722,-0.00022051,0.00000083,-0.06345878,0.066 45985,-0.00422471,0.00464821,-0.01678997,0.00218501,0.00023022,-0.0003 1120,-0.00000513,0.00019913,-0.00091169,0.00014183,-0.00040556,0.00036 215,0.00114859,-0.00003943,0.00010711,-0.00000830,-0.00003698,0.000118 40,0.00000804,-0.00725653,0.01472186,0.00766374,-0.00044862,0.00026850 ,0.00044056,0.00032001,0.00000562,0.00007069,0.08530571,-0.00135795,-0 .00123385,0.00041786,0.00004287,0.00015534,-0.00007869,0.06530428,-0.1 8002067,0.00980184,-0.00326710,-0.03287057,0.00536973,0.00003122,-0.00 037127,0.00003262,-0.00035053,0.00008368,0.00007796,0.00019592,0.00000 433,-0.00036149,0.00007790,-0.00005286,-0.00001468,0.00001364,-0.00007 616,-0.00006215,0.01035073,-0.01124945,-0.00911007,0.00022114,0.000361 50,-0.00008834,-0.00007158,-0.00004262,-0.00055906,-0.08089945,0.22870 590,0.00054990,0.00049266,0.00030738,-0.00004343,0.00003261,-0.0000367 2,-0.00453533,0.01025804,-0.03526980,0.00015937,0.00749016,0.00270714, -0.00005821,0.00008431,-0.00010917,0.00003794,0.00014847,0.00026793,0. 00137741,-0.00079372,-0.00222520,0.00003576,-0.00025314,0.00003007,0.0 0011654,-0.00017920,0.00007349,0.01337206,-0.02045843,-0.00552091,0.00 032912,-0.00032955,-0.00009522,0.00033652,-0.00064420,-0.00029992,0.00 561337,-0.01267219,0.04667681,-0.02371842,0.02652801,-0.00015102,-0.05 340910,0.05466701,-0.00541428,0.00002893,0.00009164,-0.00006440,-0.003 10731,0.00007031,0.00046815,-0.00049995,0.00038617,0.00005570,-0.00019 671,0.00048082,-0.00005501,0.00363886,-0.00223348,0.00013901,0.0001641 5,-0.00042194,0.00033869,0.00014435,0.00005692,-0.00031994,-0.00000033 ,-0.00028243,0.00076380,0.00005617,-0.00002660,-0.00001084,0.00001496, -0.00005389,-0.00003291,-0.00002941,0.00002116,0.00000146,0.07308601,0 .01300056,-0.00563847,-0.00033409,0.05579257,-0.18917100,0.01604208,-0 .00016836,0.00020159,0.00001164,-0.00027692,0.00007669,0.00009003,-0.0 0017898,0.00075402,-0.00004017,0.00013764,0.00003757,-0.00004032,0.002 25510,-0.01632793,0.01362554,-0.00040560,-0.00015042,0.00035448,0.0001 6689,0.00032119,0.00037004,-0.00010990,-0.00013712,0.00074597,-0.00000 526,-0.00010473,0.00002432,0.00005865,-0.00008157,0.00007667,-0.000006 03,-0.00004442,0.00000218,-0.06794763,0.23984413,0.00184128,-0.0024683 2,0.00384426,-0.00548896,0.01542817,-0.03617331,0.00001915,-0.00008358 ,-0.00003459,0.00058348,0.00006758,0.00036235,0.00011238,-0.00012938,0 .00029672,-0.00000940,-0.00009427,-0.00009103,-0.00424917,0.02550686,- 0.01133675,0.00008675,0.00044954,-0.00019544,-0.00020048,0.00060968,-0 .00048852,0.00060396,0.00120604,-0.00248911,-0.00014776,0.00022536,-0. 00001358,-0.00005167,0.00023002,0.00002689,0.00000458,0.00000019,-0.00 004790,0.00689064,-0.01952936,0.04776199,-0.00237507,-0.00176657,-0.00 092240,0.00753607,-0.00619028,0.00065213,-0.11621541,0.00479996,-0.057 80545,-0.03050466,-0.01675805,-0.01386821,0.00000982,0.00023421,0.0004 4196,-0.00052354,-0.00091971,-0.00016723,0.00034517,-0.00035164,0.0003 4227,0.00001421,0.00005822,0.00023077,-0.00001104,0.00003462,0.0000182 0,0.00635731,-0.00093158,-0.00226743,0.00056510,0.00019438,0.00072662, -0.00077126,0.00027196,0.00112627,-0.01502919,0.00962020,-0.01582916,- 0.00072319,-0.00063401,-0.00131401,0.41372370,-0.00209810,-0.00461471, -0.00110621,-0.00120275,-0.03394508,-0.01347648,0.00006205,-0.05506326 ,0.00055077,-0.01769398,-0.00157086,-0.01128332,0.00026019,0.00017310, 0.00068912,-0.00071002,-0.00092497,0.00088990,0.00069670,-0.00114410,- 0.00209887,-0.00000684,-0.00009604,-0.00029506,-0.00004457,-0.00007088 ,0.00010198,-0.00207173,0.00253473,-0.00719162,-0.00018323,0.00014937, 0.00037277,0.00035611,-0.00001512,-0.00060971,0.01822356,-0.00356516,0 .01656478,-0.00088780,-0.00100839,-0.00115514,0.03226484,0.46985311,-0 .00055314,0.00030593,0.00017129,0.00200229,-0.01650533,0.00018688,-0.0 5621853,0.00806260,-0.09526605,-0.01079078,-0.00919347,0.00252587,-0.0 0032966,-0.00026024,-0.00001254,0.00010329,0.00080881,-0.00045098,-0.0 0043306,-0.00222633,-0.00236933,0.00013436,-0.00011686,-0.00020796,0.0 0001403,-0.00007093,-0.00019521,-0.00708996,-0.00632082,-0.03905216,0. 00031384,0.00082547,-0.00253328,0.00074739,-0.00056773,-0.00207945,-0. 01271368,0.00848421,-0.00543753,-0.00087379,-0.00106203,-0.00108896,0. 00483490,-0.03089748,0.45852119,0.00001396,-0.00013381,0.00000569,-0.0 0074571,0.00099390,-0.00014290,-0.02328230,-0.01572215,-0.01023455,-0. 00114950,0.00028194,-0.00163768,0.00004325,0.00003472,0.00009671,-0.00 012377,-0.00014016,0.00010528,0.00002165,0.00003249,0.00010325,0.00007 656,0.00003279,-0.00003115,-0.00001291,-0.00002328,0.00000004,-0.00015 236,-0.00021579,-0.00020969,0.00012566,0.00001293,-0.00022292,-0.00004 073,0.00002787,0.00003621,-0.00062980,-0.00004259,-0.00025791,0.000146 83,0.00004447,0.00017345,-0.11497238,-0.08528087,0.01418176,0.14965982 ,0.00015528,0.00019311,0.00003522,0.00070780,-0.00148175,0.00002107,-0 .00737782,0.00055935,-0.00344633,0.00006355,-0.00001607,0.00028941,-0. 00004156,-0.00005050,-0.00001118,-0.00003742,0.00005873,-0.00004151,-0 .00002298,0.00005242,0.00015088,0.00002505,-0.00002157,-0.00006739,0.0 0001183,-0.00001459,-0.00003026,-0.00008772,-0.00036987,-0.00030663,0. 00002262,0.00017056,-0.00028929,-0.00004937,0.00006886,0.00000764,0.00 015889,0.00054510,0.00013333,-0.00011476,-0.00018076,-0.00019902,-0.08 624324,-0.12372956,0.01633022,0.10679510,0.15205630,-0.00002174,-0.000 23340,0.00002934,-0.00056106,0.00002903,-0.00014603,-0.01702039,-0.009 39338,-0.00116580,-0.00129453,0.00029112,-0.00164134,0.00009982,0.0000 9876,0.00009782,-0.00006369,-0.00019132,0.00015971,0.00021399,0.000046 48,0.00002907,-0.00002119,-0.00004889,-0.00005090,-0.00002726,-0.00000 266,0.00003505,-0.00044791,-0.00037704,-0.00058159,-0.00002448,-0.0000 6603,-0.00068164,-0.00003370,-0.00001091,0.00006431,-0.00031495,-0.000 22816,0.00005717,0.00001469,0.00004242,0.00002177,0.01275740,0.0126892 7,-0.03005612,-0.02195016,-0.02235051,0.05614717,-0.03194972,-0.016723 79,-0.01759571,-0.08026385,-0.03591945,-0.03569741,-0.01471187,0.02091 893,-0.01288267,-0.00526367,0.00081521,-0.00189041,-0.00158936,0.00043 368,0.00036486,0.00031076,0.00004017,0.00081615,0.00383959,0.00082163, -0.00424428,0.00027086,0.00017877,0.00093070,-0.00013715,-0.00032632,0 .00056366,-0.00001880,0.00101347,-0.00122309,-0.00001200,0.00000714,-0 .00002619,-0.00004762,0.00000057,0.00009298,-0.00143466,-0.00021522,-0 .00175533,0.00448619,-0.00115239,0.00070496,-0.07000292,0.03527648,-0. 00457292,0.00599198,-0.01065919,0.00073136,0.47459013,-0.01522855,0.00 131980,-0.00226729,-0.03057915,-0.09952745,-0.04179058,0.01601744,-0.0 0660108,0.01211042,0.00128199,-0.00162700,0.00049464,0.00026135,-0.000 11022,-0.00079158,-0.00015255,-0.00018315,-0.00017182,0.00128980,0.005 39129,-0.00288447,0.00051788,0.00026335,-0.00014360,-0.00046183,-0.000 41405,0.00095021,-0.00014248,-0.00019517,0.00142131,0.00006765,0.00000 783,0.00034558,0.00006801,-0.00004033,-0.00007951,0.00010528,-0.000120 42,-0.00022052,-0.00966178,-0.02810953,-0.02018087,0.03160977,-0.13997 188,0.00819008,0.00166187,-0.02996973,0.00361994,-0.03327963,0.4187819 0,-0.01410386,-0.00171201,0.00109226,-0.03010996,-0.04641345,-0.086638 03,-0.01328244,0.01552305,-0.00491657,-0.00070385,-0.00029300,0.000064 55,0.00053298,-0.00053505,-0.00019896,-0.00038151,-0.00001456,0.000042 27,-0.00724063,-0.00690046,-0.03938907,0.00089427,-0.00077768,-0.00235 179,0.00033494,0.00066441,-0.00231472,-0.00170910,0.00104143,-0.002956 65,0.00001863,0.00014664,-0.00028590,-0.00004028,0.00003800,-0.0001895 0,-0.00141643,0.00000010,-0.00126560,-0.00138550,-0.01168874,-0.000410 93,-0.00400872,0.00756050,-0.04125175,-0.00001629,0.00437196,0.0034683 1,-0.01222908,0.02941049,0.44871931,-0.00034184,-0.00074454,-0.0008111 9,-0.02175376,-0.00839454,-0.00988085,-0.00021769,0.00018965,-0.000122 26,0.00011801,0.00004984,0.00002651,-0.00011716,-0.00003578,0.00003706 ,-0.00001618,0.00001694,0.00005369,-0.00035313,0.00012913,-0.00037375, 0.00018670,-0.00006530,-0.00030380,0.00000080,-0.00008676,0.00004098,0 .00001954,-0.00002325,0.00018355,0.00006540,0.00003288,-0.00006776,-0. 00001673,0.00001594,-0.00002646,-0.00004532,0.00008357,-0.00002791,0.0 0001449,-0.00049431,-0.00002564,-0.01587294,0.01227156,0.00008249,0.00 057062,0.00028869,-0.00002299,-0.20649615,0.00972866,0.00993114,0.2604 2868,-0.00047845,-0.00111015,-0.00145591,-0.01796902,-0.00086952,-0.00 575847,0.00041143,-0.00201240,0.00018497,-0.00025511,0.00011332,-0.000 04838,-0.00017058,0.00008966,0.00010323,0.00009922,0.00001085,0.000093 88,-0.00003630,-0.00011742,0.00000410,-0.00003282,0.00012587,-0.000068 36,-0.00002166,0.00002796,0.00002388,0.00004133,0.00004407,-0.00003650 ,0.00004309,0.00000276,0.00002151,-0.00002105,-0.00000645,0.00002668,0 .00023182,0.00004806,0.00027380,-0.00072299,-0.00012659,-0.00029163,0. 02450219,-0.00859352,0.00006652,0.00064589,-0.00040131,0.00012571,0.01 025832,-0.03399797,-0.00068281,-0.00932929,0.04464131,-0.00059760,-0.0 0123340,-0.00135419,-0.01757636,-0.00563914,-0.00127476,-0.00045528,-0 .00012542,-0.00014290,-0.00013573,0.00014324,0.00000540,-0.00017107,0. 00010161,0.00012198,0.00012044,0.00001215,0.00009547,-0.00057344,-0.00 010157,-0.00063526,-0.00000759,-0.00009267,-0.00069814,-0.00003280,-0. 00001537,0.00006358,0.00018241,0.00011213,0.00003924,-0.00004910,0.000 01449,-0.00006410,-0.00002175,-0.00000999,0.00003074,0.00000217,-0.000 01925,-0.00001484,-0.00028569,-0.00005766,0.00008364,-0.00169810,0.000 40598,0.00395394,-0.00000576,0.00000704,0.00025609,0.00626570,0.000914 26,-0.02825771,-0.01822680,0.00194631,0.05280774,-0.00005851,-0.000181 98,-0.00000435,-0.00071941,0.00097750,-0.00067502,0.00856479,0.0000300 1,-0.00738315,0.00005861,-0.00128752,-0.00117605,0.00005193,0.00004987 ,0.00010823,-0.00004389,0.00034990,0.00045911,0.00025045,0.00026139,0. 00006508,-0.00002281,-0.00004519,-0.00018865,-0.00005380,-0.00005230,- 0.00003729,0.00001519,-0.00026672,-0.00150584,-0.00011091,-0.00000986, -0.00023428,0.00008728,-0.00003164,-0.00025086,-0.00020937,0.00037758, 0.00066291,0.00016753,0.00002845,0.00029724,-0.05828157,0.01957083,0.0 6122633,-0.01345622,-0.00474524,0.02360549,-0.01044229,0.02057533,0.01 712638,0.00047048,0.00087797,-0.00087036,0.11351463,0.00009916,0.00008 661,-0.00077468,0.00033076,-0.00143624,0.00044547,-0.00334738,0.003842 40,-0.00193298,-0.00098058,-0.00027471,-0.00077885,-0.00007686,-0.0000 2607,0.00026767,0.00022293,0.00000859,0.00000442,-0.00017778,0.0000354 4,-0.00004946,-0.00002923,-0.00005423,0.00002937,0.00004284,0.00002176 ,-0.00001506,0.00104642,0.00048324,0.00086522,0.00004008,-0.00002000,- 0.00019553,-0.00019034,0.00003566,0.00016353,-0.00034146,-0.00021971,- 0.00052768,-0.00011963,-0.00006351,-0.00005919,0.01745444,-0.07299319, -0.04096056,-0.01131051,0.00534589,0.01899881,0.02083701,-0.02528702,- 0.01683164,-0.00034787,-0.00139198,0.00115800,-0.02626083,0.36809852,- 0.00035563,-0.00109798,0.00072387,0.00054964,-0.00121050,0.00096774,-0 .00349660,-0.00719419,-0.04214376,0.00012867,0.00047303,-0.00112744,0. 00032809,0.00033135,-0.00045142,0.00020355,-0.00015954,-0.00012109,0.0 0031391,0.00014120,-0.00011823,-0.00015022,0.00013976,0.00014523,-0.00 003145,0.00011522,0.00027263,-0.00377990,0.00014323,-0.00372406,-0.000 29587,-0.00021430,0.00062042,0.00075096,-0.00029789,-0.00046078,0.0009 1115,-0.00081977,0.00057683,-0.00025189,0.00012618,-0.00042487,0.06839 518,-0.03978954,-0.16904846,0.02013322,0.00480777,-0.02372785,0.018581 87,-0.02553387,-0.02165382,-0.00016333,-0.00168884,0.00070171,-0.11647 236,-0.04448805,0.36898195,-0.00117213,0.00018353,-0.00143126,0.005326 98,0.00001387,-0.00395120,-0.00036553,-0.00010812,-0.00024667,0.000062 74,-0.00004679,-0.00057580,0.00024396,-0.00006524,0.00037074,-0.000043 27,0.00001935,0.00028692,0.00079475,0.00052120,-0.00030943,-0.00001138 ,-0.00006800,-0.00033505,-0.00006529,-0.00009652,-0.00003217,0.0001688 4,-0.00011539,0.00004713,-0.00006667,0.00001837,-0.00013291,-0.0000226 1,0.00000807,-0.00005661,0.00000624,0.00008776,0.00018898,-0.00020614, -0.00041079,0.00013271,0.00328806,0.00496016,0.00156443,-0.00008195,0. 00025368,0.00008541,-0.04942819,0.00427995,0.02274009,-0.01538107,-0.0 0824406,0.03224080,-0.00263366,0.03604564,-0.01376653,0.22244638,0.000 14468,0.00090044,-0.00054803,0.00360228,0.00657738,-0.01072319,0.00061 239,-0.00162064,-0.00037471,-0.00039375,0.00022977,0.00060622,0.000012 92,-0.00021691,0.00033098,0.00017990,-0.00000330,-0.00017334,-0.001148 13,-0.00084323,-0.00216463,-0.00012716,-0.00007485,0.00007246,0.000179 09,0.00022204,-0.00038258,0.00036589,0.00012147,0.00006706,0.00001464, -0.00005019,-0.00012298,-0.00007733,-0.00002122,0.00002352,0.00016489, 0.00008063,0.00018520,0.00031759,0.00008176,0.00093399,0.00440410,-0.0 3047420,0.02561091,0.00139991,-0.00077156,-0.00113854,0.00748918,-0.06 478151,0.05722941,-0.00309575,0.00559923,-0.00174175,0.02545598,-0.068 15804,0.01580538,-0.13965766,0.25905661,0.00040525,-0.00053890,-0.0010 6603,-0.00529570,-0.00444093,-0.04163264,-0.00061142,0.00163078,0.0007 9632,-0.00100626,0.00061366,0.00046215,0.00005736,0.00026667,-0.000184 37,0.00046894,-0.00007501,-0.00037992,-0.00223086,-0.00313110,-0.00317 703,-0.00038461,0.00004682,0.00057576,0.00033975,0.00063110,-0.0004947 2,0.00029166,0.00007498,-0.00012308,-0.00002740,-0.00017545,0.00018497 ,0.00005111,-0.00006096,0.00028477,-0.00009563,-0.00033591,-0.00040748 ,0.00000244,0.00127399,0.00027176,-0.00335177,0.03292218,-0.03021207,- 0.00154931,0.00133323,0.00063520,0.02831259,0.06119659,-0.18619534,0.0 1904715,0.00574916,-0.02205837,-0.00376651,-0.00681115,0.01333195,-0.1 0447812,-0.04116242,0.36939706,0.00058510,-0.00030521,-0.00069405,0.00 038675,0.00107100,-0.00267804,0.00024491,0.00007006,-0.00151862,-0.000 47639,0.00048159,-0.00018132,-0.00007735,-0.00006045,-0.00016713,0.000 15846,-0.00007285,-0.00046988,-0.00076750,-0.00073759,-0.00078410,-0.0 0008796,-0.00000531,0.00022565,0.00013076,0.00018756,-0.00011825,-0.00 014157,0.00010953,-0.00021118,-0.00001356,-0.00004127,0.00007408,0.000 03995,-0.00003263,0.00005045,-0.00004134,-0.00020164,-0.00026286,-0.00 003295,0.00032401,0.00007627,-0.00634734,-0.01417519,0.00633513,-0.002 04509,0.00098970,0.00449159,-0.01457377,-0.00146339,0.03504272,-0.0011 7814,0.00038997,0.00126651,-0.03623443,-0.02071207,0.02538126,-0.12903 694,0.08633827,0.04429513,0.41813426,-0.00066072,-0.00072531,0.0004710 7,0.00014769,-0.00120152,0.00038311,0.00156141,-0.00136281,-0.00227154 ,0.00080919,0.00022263,-0.00105201,0.00020352,0.00019103,-0.00051988,- 0.00030211,0.00002350,0.00025034,0.00075399,0.00044800,0.00052571,0.00 002856,0.00005106,-0.00013589,-0.00013151,-0.00010990,0.00017505,-0.00 135065,-0.00028864,-0.00101379,-0.00010264,0.00000667,0.00025206,0.000 29245,-0.00005634,-0.00020179,0.00033136,-0.00013346,0.00045816,-0.000 17710,-0.00022523,-0.00048867,-0.01206058,0.01197978,0.04067034,0.0012 9253,-0.00241488,-0.00293830,-0.00320209,0.00920750,-0.03311049,-0.000 26067,-0.00240834,0.00520318,-0.01333358,-0.18139715,0.05800787,0.0783 4800,-0.10238615,-0.01823110,0.02087900,0.36689706,-0.00049343,-0.0004 0866,-0.00164159,0.00112286,0.00082106,-0.00287399,0.00135036,-0.00002 830,-0.00257716,-0.00069743,-0.00029545,-0.00153054,-0.00013324,-0.000 07682,0.00008642,-0.00010214,-0.00003260,0.00001825,-0.00035776,-0.000 31488,-0.00034998,-0.00002391,0.00000959,0.00002741,0.00000952,0.00003 173,-0.00012977,-0.00027020,-0.00002516,-0.00023848,0.00000183,-0.0000 2295,-0.00000248,-0.00000391,-0.00002902,-0.00009296,0.00006262,0.0000 7471,0.00001035,0.00012148,0.00004377,0.00009429,0.01220510,0.03215112 ,-0.04551682,0.00119305,-0.00073211,-0.00258666,0.03367141,-0.02279626 ,-0.03456373,0.00048537,0.00135703,-0.00346218,0.01821506,0.06376153,- 0.09384343,0.04422373,-0.02688460,-0.08025644,-0.03426926,-0.00221986, 0.49328046,-0.00006165,-0.00000171,-0.00017473,-0.00025564,-0.00023319 ,0.00044197,-0.00002730,-0.00007240,0.00004765,-0.00000176,-0.00003831 ,-0.00009747,0.00000050,0.00000349,0.00003964,0.00000405,-0.00001384,0 .00002784,0.00011192,0.00011098,0.00018193,0.00002417,-0.00000134,-0.0 0003233,-0.00001511,-0.00003235,0.00001769,0.00002075,0.00002081,0.000 05956,0.00000970,0.00000777,-0.00001950,-0.00001162,0.00000463,-0.0000 0967,0.00000927,0.00001387,-0.00000705,0.00000321,-0.00004731,-0.00001 377,-0.00023683,0.00005280,0.00018558,0.00005999,0.00008526,0.00005303 ,-0.00096267,0.00341772,0.00032561,0.00011133,-0.00011881,0.00033729,0 .00418211,0.00125774,0.00022728,0.00129289,0.00562773,0.02085571,-0.05 263323,-0.01130203,-0.05539635,0.05571929,0.00003473,0.00002575,0.0000 4419,0.00016663,0.00031324,-0.00042857,-0.00049346,0.00014450,0.000531 86,-0.00004361,-0.00005836,-0.00013307,-0.00001514,0.00001564,-0.00000 815,-0.00000882,0.00002072,0.00002428,-0.00008204,-0.00010092,-0.00009 953,-0.00000416,-0.00000225,0.00000467,0.00000866,0.00001366,-0.000032 67,0.00018978,0.00001020,0.00021414,0.00001692,0.00001213,-0.00003033, -0.00003857,0.00001773,0.00002713,-0.00005261,0.00003895,-0.00002201,0 .00002338,0.00003928,0.00000771,0.00250572,-0.00434599,0.00096693,-0.0 0008172,0.00022062,0.00039482,0.00079060,-0.00396724,-0.00012407,0.000 03882,0.00011041,-0.00025810,0.00059086,-0.00034195,0.02834337,0.00495 855,-0.00419300,-0.02350869,-0.01078886,-0.04357125,-0.03485378,0.0083 8590,0.05230807,0.00002266,0.00007982,0.00009878,0.00003932,0.00012512 ,-0.00023361,0.00020079,-0.00012290,-0.00029310,0.00007263,-0.00002066 ,0.00012305,-0.00003185,-0.00005889,-0.00003811,-0.00006047,0.00001069 ,-0.00004681,-0.00002458,0.00004454,0.00004060,0.00001894,-0.00001447, -0.00002496,-0.00000506,-0.00002208,-0.00002586,-0.00001606,-0.0000434 4,0.00002058,0.00000336,0.00001860,-0.00002491,-0.00001256,0.00000623, -0.00003338,-0.00000218,0.00005114,0.00000816,0.00003034,-0.00004571,0 .00001388,-0.00143748,0.00150308,-0.00128701,0.00013405,0.00006283,0.0 0002570,-0.00010163,-0.00148743,-0.00094247,0.00014138,0.00002881,0.00 008462,-0.00262569,0.01279491,-0.02832451,0.00802649,-0.01426757,-0.02 159480,-0.04936709,-0.03242811,-0.18387706,0.05145291,0.03729520,0.240 57883,0.00004926,-0.00008969,0.00028113,0.00017632,0.00003366,-0.00021 463,-0.00007553,0.00007697,-0.00003704,-0.00003551,0.00014120,0.000161 61,0.00005170,-0.00000677,-0.00008104,0.00003001,0.00001903,-0.0001070 5,-0.00008247,-0.00009297,-0.00013514,-0.00001263,0.00000845,0.0000303 0,0.00001898,0.00002920,-0.00000876,-0.00010526,-0.00002474,-0.0000837 2,-0.00000234,-0.00000404,0.00003822,0.00003427,-0.00000617,0.00000200 ,0.00001014,-0.00003580,-0.00000397,-0.00002860,0.00002898,-0.00002582 ,0.00002803,0.00036001,0.00185023,-0.00001762,-0.00017828,-0.00024861, -0.00215467,0.00008654,-0.00031822,-0.00019594,-0.00010071,0.00029231, -0.00509544,-0.01348169,0.00285834,-0.03511555,0.00819076,0.00866959,- 0.17599304,-0.06176531,-0.02091431,-0.00734344,-0.00610132,-0.00645829 ,0.22585948,0.00004039,-0.00009888,-0.00009134,-0.00018009,-0.00019643 ,0.00020461,0.00031578,0.00001802,-0.00026441,-0.00005053,0.00007826,0 .00014315,0.00000035,-0.00001751,-0.00007745,0.00001127,0.00002519,-0. 00002161,-0.00004775,0.00000025,0.00002732,0.00000510,0.00000059,0.000 02368,0.00001054,0.00000991,0.00000669,-0.00006182,0.00000669,-0.00011 540,-0.00000416,-0.00000899,0.00000743,0.00001416,-0.00000580,-0.00001 120,-0.00001015,-0.00002303,-0.00002302,0.00000689,0.00001315,0.000014 39,-0.00209912,-0.00256292,-0.00213957,-0.00030515,0.00015100,0.000643 01,0.00259707,-0.00006781,0.00309783,0.00003222,0.00022190,-0.00072414 ,-0.02293057,-0.02629539,0.01405952,0.01911552,0.00072485,-0.00726738, -0.06224548,-0.05274388,-0.00953012,-0.00712718,0.00328949,-0.00350970 ,0.07291278,0.07748131,0.00002395,-0.00053793,-0.00071055,0.00005055,0 .00002376,0.00011150,-0.00000427,0.00003605,0.00014857,-0.00031030,0.0 0029662,-0.00080450,-0.00005874,-0.00014508,-0.00012144,-0.00013655,0. 00004296,-0.00014229,-0.00007277,-0.00000018,0.00002034,0.00001835,-0. 00000538,0.00001559,0.00000929,-0.00000546,-0.00001356,-0.00005170,-0. 00005002,0.00003666,0.00000925,0.00002002,0.00001487,0.00000375,0.0000 0889,-0.00001313,-0.00000685,0.00003941,0.00001487,0.00001893,-0.00003 119,0.00001737,0.00093905,0.00150219,0.00070641,0.00009555,-0.00007623 ,-0.00038896,0.00118252,-0.00030600,0.00039583,0.00002348,0.00002526,- 0.00028186,0.01342496,0.01493490,-0.00115233,0.01540774,-0.00117964,0. 00184239,-0.02651612,-0.01178534,-0.03997363,-0.01850296,-0.00835534,- 0.00424779,0.01445287,0.00554770,0.04452560||0.00003136,-0.00009575,-0 .00013979,0.00000709,0.00000866,-0.00001598,0.00001494,-0.00001692,-0. 00001083,0.00000178,0.00012015,0.00015239,-0.00001421,0.00000683,0.000 04321,-0.00001758,-0.00002094,-0.00003462,0.00000954,-0.00003599,0.000 03365,0.00000662,-0.00000138,-0.00000822,0.00000227,0.00000255,0.00000 113,-0.00002089,0.00001597,0.00000891,0.00000904,0.00000318,-0.0000058 0,0.00000855,0.00000435,-0.00000875,-0.00000589,-0.00000653,-0.0000063 6,-0.00000446,0.00000733,-0.00000465,-0.00003062,0.00002423,-0.0000168 6,0.00000842,0.00001241,0.00000194,-0.00002582,-0.00004229,0.00007258, -0.00000002,-0.00000055,-0.00000718,0.00000818,-0.00000145,-0.00002339 ,-0.00002902,0.00008030,-0.00001655,0.00003769,-0.00006475,-0.00004538 ,-0.00000422,-0.00000325,0.00001451,0.00000725,0.00000386,0.00001605|| |@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:23:45 2017.