Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73886 0.91101 1.34245 C 1.26211 1.35661 0.00531 C 1.03947 -1.36104 0.22998 C 0.66301 -0.6202 1.48878 H 1.41168 1.32498 2.12332 H -0.25416 1.36906 1.5311 H 1.36134 -0.95104 2.28717 H -0.34616 -0.92902 1.82685 C 2.07581 0.57245 -0.75704 H 2.6753 0.98179 -1.56503 C 1.97305 -0.8531 -0.63325 H 2.50011 -1.47955 -1.34514 H 0.80882 -2.42803 0.25051 H 1.15827 2.42366 -0.1897 C -0.66487 -0.77472 -0.92499 H -0.37855 -1.59331 -1.55823 C -0.64522 0.59194 -1.07162 H -0.2344 1.27943 -1.77982 O -1.67398 1.17539 -0.30793 O -1.74012 -1.14196 -0.07859 C -2.39044 0.08726 0.34069 H -3.42136 0.07989 -0.03776 H -2.27869 0.19346 1.42702 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H23 and H8 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5401 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1108 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1097 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3632 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5084 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3692 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1407 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.294 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1111 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(8,23) 2.2703 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.4346 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0849 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.3746 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.4168 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0691 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4554 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4525 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.3496 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.6962 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.895 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.4858 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.4974 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.5859 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 122.3202 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.5971 calculate D2E/DX2 analytically ! ! A9 A(9,2,14) 121.3393 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 120.9386 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 114.3029 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 96.7206 calculate D2E/DX2 analytically ! ! A13 A(4,3,16) 123.0925 calculate D2E/DX2 analytically ! ! A14 A(11,3,13) 121.2272 calculate D2E/DX2 analytically ! ! A15 A(11,3,15) 95.8022 calculate D2E/DX2 analytically ! ! A16 A(11,3,16) 88.1423 calculate D2E/DX2 analytically ! ! A17 A(13,3,15) 96.2932 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 77.592 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.3747 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.4738 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5431 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.2506 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.1821 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6739 calculate D2E/DX2 analytically ! ! A25 A(4,8,23) 125.7071 calculate D2E/DX2 analytically ! ! A26 A(2,9,10) 121.9165 calculate D2E/DX2 analytically ! ! A27 A(2,9,11) 118.7252 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 118.5684 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 118.1562 calculate D2E/DX2 analytically ! ! A30 A(3,11,12) 122.0549 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 118.8393 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 108.571 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 102.1762 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 133.7238 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 110.9188 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.406 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 135.6818 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 110.1039 calculate D2E/DX2 analytically ! ! A39 A(18,17,19) 111.9402 calculate D2E/DX2 analytically ! ! A40 A(17,19,21) 106.956 calculate D2E/DX2 analytically ! ! A41 A(15,20,21) 107.0299 calculate D2E/DX2 analytically ! ! A42 A(19,21,20) 106.4804 calculate D2E/DX2 analytically ! ! A43 A(19,21,22) 108.2743 calculate D2E/DX2 analytically ! ! A44 A(19,21,23) 108.5876 calculate D2E/DX2 analytically ! ! A45 A(20,21,22) 108.3695 calculate D2E/DX2 analytically ! ! A46 A(20,21,23) 108.7905 calculate D2E/DX2 analytically ! ! A47 A(22,21,23) 115.9403 calculate D2E/DX2 analytically ! ! A48 A(8,23,21) 102.3101 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -25.3231 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.5503 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) 95.9497 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -69.1769 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,9) -149.506 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) 45.3675 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -3.9228 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 115.78 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -128.2103 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) -124.1845 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,7) -4.4817 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 111.5281 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 119.9317 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -120.3655 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) -4.3557 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) -162.1356 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,11) 28.1931 calculate D2E/DX2 analytically ! ! D18 D(14,2,9,10) 2.006 calculate D2E/DX2 analytically ! ! D19 D(14,2,9,11) -167.6653 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,1) 32.1897 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,7) -88.7744 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 156.6728 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,1) -168.7621 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,7) 70.2738 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,8) -44.279 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,1) -68.723 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,7) 170.3129 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,8) 55.7601 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,1) -78.024 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,7) 161.012 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,8) 46.4592 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,9) -32.0778 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,12) 159.2086 calculate D2E/DX2 analytically ! ! D34 D(13,3,11,9) 170.3247 calculate D2E/DX2 analytically ! ! D35 D(13,3,11,12) 1.6111 calculate D2E/DX2 analytically ! ! D36 D(15,3,11,9) 69.3454 calculate D2E/DX2 analytically ! ! D37 D(15,3,11,12) -99.3683 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 96.0529 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -72.6608 calculate D2E/DX2 analytically ! ! D40 D(4,3,15,17) 62.6172 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,20) -52.9185 calculate D2E/DX2 analytically ! ! D42 D(11,3,15,17) -59.5449 calculate D2E/DX2 analytically ! ! D43 D(11,3,15,20) -175.0806 calculate D2E/DX2 analytically ! ! D44 D(13,3,15,17) 178.0794 calculate D2E/DX2 analytically ! ! D45 D(13,3,15,20) 62.5438 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,23) 28.0299 calculate D2E/DX2 analytically ! ! D47 D(3,4,8,23) -98.0665 calculate D2E/DX2 analytically ! ! D48 D(7,4,8,23) 146.3838 calculate D2E/DX2 analytically ! ! D49 D(4,8,23,21) 67.2529 calculate D2E/DX2 analytically ! ! D50 D(2,9,11,3) 1.2649 calculate D2E/DX2 analytically ! ! D51 D(2,9,11,12) 170.3495 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,3) -168.7562 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,12) 0.3285 calculate D2E/DX2 analytically ! ! D54 D(3,15,17,18) 89.9765 calculate D2E/DX2 analytically ! ! D55 D(3,15,17,19) -109.2282 calculate D2E/DX2 analytically ! ! D56 D(16,15,17,18) -9.8759 calculate D2E/DX2 analytically ! ! D57 D(16,15,17,19) 150.9194 calculate D2E/DX2 analytically ! ! D58 D(20,15,17,18) -159.2752 calculate D2E/DX2 analytically ! ! D59 D(20,15,17,19) 1.52 calculate D2E/DX2 analytically ! ! D60 D(3,15,20,21) 113.3705 calculate D2E/DX2 analytically ! ! D61 D(16,15,20,21) -158.3617 calculate D2E/DX2 analytically ! ! D62 D(17,15,20,21) -1.5554 calculate D2E/DX2 analytically ! ! D63 D(15,17,19,21) -0.8497 calculate D2E/DX2 analytically ! ! D64 D(18,17,19,21) 164.8053 calculate D2E/DX2 analytically ! ! D65 D(17,19,21,20) -0.1207 calculate D2E/DX2 analytically ! ! D66 D(17,19,21,22) -116.467 calculate D2E/DX2 analytically ! ! D67 D(17,19,21,23) 116.8725 calculate D2E/DX2 analytically ! ! D68 D(15,20,21,19) 1.0036 calculate D2E/DX2 analytically ! ! D69 D(15,20,21,22) 117.2861 calculate D2E/DX2 analytically ! ! D70 D(15,20,21,23) -115.8546 calculate D2E/DX2 analytically ! ! D71 D(19,21,23,8) -87.5951 calculate D2E/DX2 analytically ! ! D72 D(20,21,23,8) 27.9088 calculate D2E/DX2 analytically ! ! D73 D(22,21,23,8) 150.2996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738857 0.911011 1.342445 2 6 0 1.262107 1.356610 0.005309 3 6 0 1.039473 -1.361041 0.229979 4 6 0 0.663005 -0.620199 1.488783 5 1 0 1.411684 1.324977 2.123323 6 1 0 -0.254163 1.369064 1.531100 7 1 0 1.361336 -0.951044 2.287165 8 1 0 -0.346163 -0.929021 1.826853 9 6 0 2.075806 0.572451 -0.757038 10 1 0 2.675297 0.981790 -1.565025 11 6 0 1.973045 -0.853102 -0.633245 12 1 0 2.500105 -1.479545 -1.345137 13 1 0 0.808818 -2.428032 0.250512 14 1 0 1.158268 2.423664 -0.189702 15 6 0 -0.664865 -0.774718 -0.924987 16 1 0 -0.378554 -1.593306 -1.558231 17 6 0 -0.645223 0.591939 -1.071617 18 1 0 -0.234402 1.279427 -1.779822 19 8 0 -1.673977 1.175390 -0.307933 20 8 0 -1.740121 -1.141963 -0.078590 21 6 0 -2.390438 0.087259 0.340685 22 1 0 -3.421358 0.079890 -0.037756 23 1 0 -2.278691 0.193455 1.427022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503423 0.000000 3 C 2.547581 2.735995 0.000000 4 C 1.540056 2.543107 1.508364 0.000000 5 H 1.110781 2.123525 3.307262 2.178731 0.000000 6 H 1.109726 2.151109 3.289359 2.190926 1.768536 7 H 2.178813 3.246842 2.122194 1.111098 2.282466 8 H 2.190351 3.335965 2.157924 1.108189 2.873748 9 C 2.511948 1.363152 2.405531 2.908975 3.050219 10 H 3.494022 2.145587 3.374436 3.992672 3.913874 11 C 2.922100 2.407491 1.369202 2.504686 3.557783 12 H 4.004978 3.376406 2.151390 3.484898 4.591320 13 H 3.513747 3.819569 1.091830 2.196096 4.237446 14 H 2.193513 1.089686 3.809755 3.511082 2.573212 15 C 3.154895 3.020138 2.140675 2.759239 4.244169 16 H 3.991758 3.720004 2.294001 3.363938 5.027441 17 C 2.800925 2.320000 2.889028 3.120318 3.869865 18 H 3.291127 2.330706 3.554452 3.885575 4.236297 19 O 2.935202 2.958302 3.753084 3.451639 3.931245 20 O 3.518434 3.906825 2.805237 2.916146 4.568160 21 C 3.387415 3.881342 3.724798 3.337984 4.377885 22 H 4.461290 4.854556 4.695421 4.416160 5.438639 23 H 3.102843 3.988916 3.854813 3.052773 3.922250 6 7 8 9 10 6 H 0.000000 7 H 2.926495 0.000000 8 H 2.318864 1.768594 0.000000 9 C 3.361387 3.478315 3.846667 0.000000 10 H 4.279919 4.505742 4.928007 1.086182 0.000000 11 C 3.818752 2.985394 3.381800 1.434603 2.174443 12 H 4.896254 3.843140 4.297190 2.176368 2.477340 13 H 4.145814 2.575796 2.462898 3.409298 4.290315 14 H 2.463392 4.191033 4.191695 2.142600 2.504374 15 C 3.285855 3.801908 2.774528 3.058488 3.827748 16 H 4.281948 4.269284 3.449800 3.369910 3.994643 17 C 2.744264 4.205769 3.286926 2.739222 3.379540 18 H 3.312194 4.905279 4.230584 2.623540 2.932759 19 O 2.331400 4.524310 3.278559 3.824409 4.531440 20 O 3.332331 3.905417 2.370480 4.238019 5.120130 21 C 2.761120 4.352317 2.724074 4.624688 5.485762 22 H 3.762234 5.416848 3.735170 5.565860 6.349423 23 H 2.343417 3.911460 2.270348 4.886246 5.840874 11 12 13 14 15 11 C 0.000000 12 H 1.084902 0.000000 13 H 2.148687 2.511210 0.000000 14 H 3.405552 4.286093 4.884144 0.000000 15 C 2.655151 3.269609 2.507386 3.754212 0.000000 16 H 2.633158 2.888776 2.319088 4.513396 1.073806 17 C 3.022522 3.776102 3.603122 2.717641 1.374641 18 H 3.276453 3.908760 4.353828 2.403599 2.266176 19 O 4.185854 5.054447 4.411438 3.097382 2.280786 20 O 3.765459 4.438200 2.873912 4.596379 1.416839 21 C 4.568676 5.405024 4.070634 4.281753 2.307061 22 H 5.506784 6.261374 4.926171 5.146779 3.019236 23 H 4.839136 5.772407 4.217710 4.404579 3.012265 16 17 18 19 20 16 H 0.000000 17 C 2.254596 0.000000 18 H 2.884870 1.069097 0.000000 19 O 3.302581 1.407822 2.061470 0.000000 20 O 2.060804 2.278447 3.320318 2.329613 0.000000 21 C 3.236952 2.301103 3.250585 1.455352 1.452477 22 H 3.790790 3.006325 3.824967 2.080014 2.078738 23 H 3.964186 3.011678 3.955035 2.083253 2.083331 21 22 23 21 C 0.000000 22 H 1.098211 0.000000 23 H 1.097221 1.861225 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 -0.738857 -0.911011 1.342445 2 6 0 -1.262107 -1.356610 0.005309 3 6 0 -1.039473 1.361041 0.229979 4 6 0 -0.663005 0.620199 1.488783 5 1 0 -1.411684 -1.324977 2.123323 6 1 0 0.254163 -1.369064 1.531100 7 1 0 -1.361336 0.951044 2.287165 8 1 0 0.346163 0.929021 1.826853 9 6 0 -2.075806 -0.572451 -0.757038 10 1 0 -2.675297 -0.981790 -1.565025 11 6 0 -1.973045 0.853102 -0.633245 12 1 0 -2.500105 1.479545 -1.345137 13 1 0 -0.808818 2.428032 0.250512 14 1 0 -1.158268 -2.423664 -0.189702 15 6 0 0.664865 0.774718 -0.924987 16 1 0 0.378554 1.593306 -1.558231 17 6 0 0.645223 -0.591939 -1.071617 18 1 0 0.234402 -1.279427 -1.779822 19 8 0 1.673977 -1.175390 -0.307933 20 8 0 1.740121 1.141963 -0.078590 21 6 0 2.390438 -0.087259 0.340685 22 1 0 3.421358 -0.079890 -0.037756 23 1 0 2.278691 -0.193455 1.427022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011496 1.0836593 1.0066089 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.396237392593 -1.721561493620 2.536853352371 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.385036540757 -2.563621628441 0.010032509949 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 -1.964319563130 2.571994511737 0.434597280224 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 -1.252898060762 1.172006066975 2.813392095205 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 -2.667696110147 -2.503843938755 4.012498915566 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 0.480298504175 -2.587156104605 2.893359635970 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 H7 Shell 7 S 6 bf 19 - 19 -2.572552438634 1.797212429689 4.322115424631 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 H8 Shell 8 S 6 bf 20 - 20 0.654153046056 1.755595185990 3.452251808950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.922704894878 -1.081775966694 -1.430594538278 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -5.055578657279 -1.855314640640 -2.957468687210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 -3.728514910475 1.612128802951 -1.196659671110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.724514037587 2.795934450646 -2.541940587302 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 -1.528444903755 4.588315314322 0.473399026911 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 -2.188809147032 -4.580061445587 -0.358484872952 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 1.256412561674 1.464004810889 -1.747972152570 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 0.715363089393 3.010911913871 -2.944629887863 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 1.219294716986 -1.118602638944 -2.025062695435 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 0.442955615830 -2.417766725488 -3.363376191376 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 3.163358101702 -2.221165123462 -0.581909083369 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 3.288351882492 2.157997407310 -0.148513622874 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 4.517273052377 -0.164895454969 0.643801301491 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 6.465429516450 -0.150969945408 -0.071348545964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.306101838329 -0.365576824134 2.696680719512 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 382.7179404815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.971479486310E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.01D-03 Max=2.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.19D-04 Max=8.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.38D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.89D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.05D-06 Max=7.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.52D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.19D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=7.52D-08 Max=8.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.25D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.74D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17351 -1.08403 -1.06351 -0.97401 -0.94997 Alpha occ. eigenvalues -- -0.94667 -0.87520 -0.80739 -0.78873 -0.76239 Alpha occ. eigenvalues -- -0.65845 -0.64659 -0.62634 -0.59704 -0.57495 Alpha occ. eigenvalues -- -0.57128 -0.55785 -0.52748 -0.50788 -0.50199 Alpha occ. eigenvalues -- -0.48913 -0.48875 -0.47611 -0.46263 -0.43283 Alpha occ. eigenvalues -- -0.42592 -0.42191 -0.39527 -0.31621 -0.30088 Alpha virt. eigenvalues -- 0.01054 0.02504 0.05750 0.07735 0.08403 Alpha virt. eigenvalues -- 0.10688 0.15026 0.15316 0.15828 0.16967 Alpha virt. eigenvalues -- 0.17673 0.17700 0.18318 0.18409 0.19917 Alpha virt. eigenvalues -- 0.20508 0.20759 0.20956 0.21672 0.21731 Alpha virt. eigenvalues -- 0.22334 0.23054 0.23390 0.23775 0.23990 Alpha virt. eigenvalues -- 0.24136 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17351 -1.08403 -1.06351 -0.97401 -0.94997 1 1 C 1S 0.07599 0.32157 -0.04131 -0.30365 0.00959 2 1PX 0.01134 -0.03553 -0.00150 -0.00116 -0.05468 3 1PY 0.01482 0.05960 0.01071 -0.03535 -0.13476 4 1PZ -0.02010 -0.07135 0.01442 -0.02811 -0.10694 5 2 C 1S 0.06602 0.34773 -0.05938 -0.07539 0.42077 6 1PX 0.01604 -0.02392 -0.00939 -0.01738 -0.09556 7 1PY 0.02256 0.11199 -0.00414 0.00535 0.02405 8 1PZ 0.00307 0.01115 0.00185 -0.11273 -0.09871 9 3 C 1S 0.07572 0.36088 0.03053 0.02902 -0.35724 10 1PX 0.01774 -0.04192 0.01814 -0.01212 -0.04108 11 1PY -0.02515 -0.10567 0.00802 0.02012 -0.02046 12 1PZ -0.00237 -0.00751 -0.00311 -0.12114 -0.08482 13 4 C 1S 0.07939 0.32758 0.00899 -0.25968 -0.37332 14 1PX 0.01125 -0.03865 0.00790 -0.00242 0.00131 15 1PY -0.00954 -0.03727 0.01857 0.06853 -0.08550 16 1PZ -0.02455 -0.08430 -0.00546 -0.03669 0.03021 17 5 H 1S 0.02344 0.12353 -0.01554 -0.14008 0.00782 18 6 H 1S 0.04628 0.11227 -0.02705 -0.13795 -0.00115 19 7 H 1S 0.02454 0.12787 0.00251 -0.11949 -0.17067 20 8 H 1S 0.04749 0.11455 0.01566 -0.12141 -0.17330 21 9 C 1S 0.04663 0.34768 -0.03463 0.07684 0.43076 22 1PX 0.02233 0.09164 -0.01213 0.00665 0.05934 23 1PY 0.00536 0.04254 0.01014 0.04191 -0.10912 24 1PZ 0.01347 0.08220 -0.00750 -0.03976 0.03680 25 10 H 1S 0.01182 0.10425 -0.01236 0.04040 0.18890 26 11 C 1S 0.04872 0.35150 -0.00157 0.12936 0.00522 27 1PX 0.02349 0.08796 0.00687 0.02438 -0.08418 28 1PY -0.00932 -0.06619 0.01497 -0.00111 -0.18134 29 1PZ 0.01273 0.07328 0.00183 -0.02988 -0.08763 30 12 H 1S 0.01259 0.10582 0.00137 0.06329 -0.00026 31 13 H 1S 0.02825 0.11731 0.02213 0.02293 -0.18103 32 14 H 1S 0.02319 0.11065 -0.02803 -0.02695 0.18699 33 15 C 1S 0.29590 0.09260 0.15863 0.39500 -0.13014 34 1PX 0.12641 -0.09168 0.11997 -0.01680 0.04043 35 1PY -0.08732 -0.00690 0.09975 -0.07893 -0.03276 36 1PZ 0.09589 -0.00429 0.09506 -0.05872 -0.00732 37 16 H 1S 0.07260 0.06043 0.06617 0.17509 -0.08205 38 17 C 1S 0.29972 0.06762 -0.15466 0.37914 -0.00519 39 1PX 0.13335 -0.09688 -0.10445 -0.00635 -0.03881 40 1PY 0.05745 0.02961 0.12835 0.10072 -0.05854 41 1PZ 0.11717 -0.01227 -0.07438 -0.03487 -0.01347 42 18 H 1S 0.07164 0.05247 -0.06766 0.15727 0.04202 43 19 O 1S 0.47827 -0.17123 -0.61346 -0.05766 -0.04467 44 1PX -0.05016 -0.03398 0.05189 -0.16955 0.00697 45 1PY 0.21742 -0.05322 -0.08679 -0.02504 -0.00051 46 1PZ -0.01720 -0.00741 0.03135 -0.16050 0.00665 47 20 O 1S 0.46048 -0.11365 0.63334 -0.07835 0.10850 48 1PX -0.06023 -0.03980 -0.05241 -0.17658 0.09221 49 1PY -0.20436 0.04846 -0.09000 0.07162 -0.04319 50 1PZ -0.05525 -0.00314 -0.04481 -0.15425 0.03889 51 21 C 1S 0.32895 -0.11787 0.01444 -0.36234 0.09158 52 1PX -0.15380 0.02382 0.00321 -0.02271 0.01192 53 1PY 0.01304 0.00597 0.24796 -0.00218 0.05487 54 1PZ -0.11481 0.03945 0.02109 -0.04179 -0.00379 55 22 H 1S 0.10075 -0.04692 0.00519 -0.16188 0.04635 56 23 H 1S 0.10582 -0.02858 0.00462 -0.18553 0.02951 6 7 8 9 10 O O O O O Eigenvalues -- -0.94667 -0.87520 -0.80739 -0.78873 -0.76239 1 1 C 1S -0.37323 -0.01007 -0.15370 0.32567 -0.15029 2 1PX -0.00926 0.02263 0.02025 0.01738 -0.05606 3 1PY 0.02555 -0.00508 0.10096 -0.17605 -0.13325 4 1PZ 0.00270 -0.00170 0.01330 0.01529 -0.19703 5 2 C 1S -0.18201 -0.02021 -0.09115 -0.06595 0.35262 6 1PX -0.09042 0.03195 0.00707 0.17607 0.02829 7 1PY 0.05179 -0.00484 0.02061 -0.04091 -0.14374 8 1PZ -0.12087 -0.00750 -0.09889 0.24213 -0.02389 9 3 C 1S 0.28311 -0.04129 0.03460 0.04633 0.36031 10 1PX -0.12915 0.03704 -0.02784 -0.17818 0.03444 11 1PY 0.00061 -0.00338 -0.02815 0.01625 0.14078 12 1PZ -0.12612 -0.01744 0.10721 -0.24339 0.00586 13 4 C 1S -0.13325 -0.02971 0.17625 -0.31946 -0.14886 14 1PX -0.03648 0.02584 -0.00676 -0.03386 -0.03541 15 1PY 0.12698 -0.00924 0.07793 -0.17452 0.17361 16 1PZ -0.06744 0.00166 0.02437 -0.04254 -0.16901 17 5 H 1S -0.16987 -0.01165 -0.09098 0.18256 -0.10050 18 6 H 1S -0.17367 0.01261 -0.08111 0.19521 -0.08279 19 7 H 1S -0.05460 -0.02300 0.10365 -0.17693 -0.09569 20 8 H 1S -0.06602 0.00488 0.09311 -0.19398 -0.08594 21 9 C 1S 0.20038 -0.06365 0.02802 -0.28210 -0.21030 22 1PX -0.03428 0.01861 -0.00125 -0.00548 0.15171 23 1PY 0.16406 -0.01494 0.01527 0.19985 -0.24944 24 1PZ -0.03798 -0.01183 -0.03443 0.02170 0.13679 25 10 H 1S 0.08532 -0.02751 0.02451 -0.17858 -0.15170 26 11 C 1S 0.45062 -0.07223 0.00582 0.30434 -0.20057 27 1PX 0.03756 0.01919 -0.02056 0.02619 0.18434 28 1PY 0.01213 0.00797 -0.02497 0.17985 0.20347 29 1PZ 0.01976 -0.01447 0.01956 -0.00109 0.17760 30 12 H 1S 0.19601 -0.03124 -0.00703 0.19128 -0.14575 31 13 H 1S 0.11485 -0.01811 -0.00748 0.00267 0.25135 32 14 H 1S -0.10456 -0.00509 -0.03919 -0.01944 0.25064 33 15 C 1S -0.14499 0.24680 -0.32748 -0.09599 -0.05747 34 1PX -0.03953 -0.11769 -0.02605 -0.02295 -0.06213 35 1PY 0.07149 -0.20373 -0.24336 -0.05966 0.05651 36 1PZ 0.00983 -0.13244 0.00670 -0.01855 0.02690 37 16 H 1S -0.02706 0.09297 -0.25299 -0.05254 0.00766 38 17 C 1S -0.22575 0.24799 0.34196 0.09062 -0.00576 39 1PX 0.01274 -0.11193 0.00890 0.01149 -0.04919 40 1PY -0.01186 0.23059 -0.22724 -0.07045 -0.09411 41 1PZ 0.00225 -0.08574 -0.05013 0.00100 0.00343 42 18 H 1S -0.10496 0.09354 0.25465 0.05613 0.05071 43 19 O 1S 0.09285 -0.36866 -0.12045 -0.04155 0.02441 44 1PX 0.15281 0.10620 -0.28782 -0.11111 -0.01170 45 1PY 0.03936 0.15825 -0.02584 -0.01614 -0.03745 46 1PZ 0.10062 0.09322 -0.24858 -0.06676 -0.00316 47 20 O 1S -0.00128 -0.37872 0.10414 0.05329 0.03668 48 1PX 0.09556 0.09672 0.27969 0.11757 0.04238 49 1PY -0.04059 -0.17612 -0.09536 -0.02995 0.02047 50 1PZ 0.06887 0.05617 0.23165 0.06322 0.05453 51 21 C 1S 0.24692 0.44411 0.00156 0.00132 0.04519 52 1PX 0.02741 0.10143 0.00773 0.00479 0.02973 53 1PY -0.03503 -0.01517 0.27400 0.09841 0.02414 54 1PZ -0.00012 0.07765 0.02879 0.00737 0.01847 55 22 H 1S 0.12099 0.23589 0.00027 0.00207 0.03444 56 23 H 1S 0.10209 0.23710 0.00223 -0.00176 0.02270 11 12 13 14 15 O O O O O Eigenvalues -- -0.65845 -0.64659 -0.62634 -0.59704 -0.57495 1 1 C 1S -0.02928 -0.02334 -0.01122 -0.17204 0.00905 2 1PX -0.07076 0.21383 0.00412 -0.02173 -0.01191 3 1PY 0.04484 -0.06653 0.15787 0.07479 0.00611 4 1PZ -0.11341 -0.01308 -0.14608 -0.16572 0.08864 5 2 C 1S 0.04382 -0.01832 -0.06077 0.21235 -0.01394 6 1PX -0.03487 0.07905 0.03654 0.12040 -0.01962 7 1PY 0.11690 -0.07892 0.31211 -0.18829 -0.02407 8 1PZ 0.06457 -0.06310 0.02438 -0.01343 -0.06138 9 3 C 1S 0.03931 0.00224 -0.04412 -0.21558 -0.00306 10 1PX -0.06564 0.11317 0.01006 -0.14756 -0.00573 11 1PY -0.13613 0.08489 -0.29701 -0.16550 0.03143 12 1PZ 0.04090 -0.04662 -0.03210 -0.01925 -0.06156 13 4 C 1S -0.02799 -0.04681 -0.02615 0.16597 0.00728 14 1PX -0.07357 0.22370 -0.01259 0.00750 -0.01629 15 1PY -0.01584 0.03662 -0.13175 0.05325 -0.02170 16 1PZ -0.12218 -0.01607 -0.18346 0.18291 0.07737 17 5 H 1S -0.04876 -0.08289 -0.11653 -0.16962 0.05109 18 6 H 1S -0.08163 0.15547 -0.05318 -0.12957 0.00268 19 7 H 1S -0.04342 -0.11106 -0.12304 0.17414 0.04473 20 8 H 1S -0.08568 0.14053 -0.07204 0.13079 0.00147 21 9 C 1S -0.02523 0.03173 -0.02752 -0.22943 -0.01084 22 1PX 0.06812 -0.04005 0.19957 0.13479 0.02459 23 1PY 0.03746 -0.01078 0.15901 0.10142 -0.06935 24 1PZ 0.15311 -0.12913 0.19621 0.11931 -0.04428 25 10 H 1S -0.11776 0.09322 -0.21944 -0.25091 0.02519 26 11 C 1S -0.00608 0.01047 -0.05044 0.22903 -0.02940 27 1PX 0.05934 -0.02906 0.18017 -0.11536 0.05231 28 1PY -0.06234 0.02515 -0.23069 0.14187 0.05731 29 1PZ 0.14271 -0.11879 0.16634 -0.09791 -0.02214 30 12 H 1S -0.10385 0.07249 -0.23917 0.25128 -0.00018 31 13 H 1S -0.08241 0.07049 -0.20790 -0.24280 0.01585 32 14 H 1S -0.06699 0.05355 -0.22875 0.24510 0.01369 33 15 C 1S -0.08069 -0.00442 0.03856 -0.03568 0.03217 34 1PX 0.09397 -0.09713 -0.13023 0.09218 -0.26273 35 1PY -0.29198 -0.01601 0.07662 -0.04644 -0.15689 36 1PZ 0.17996 0.18253 -0.00983 0.04700 -0.24335 37 16 H 1S -0.27016 -0.05067 0.07546 -0.08666 0.08348 38 17 C 1S -0.08170 -0.00436 0.03580 0.05062 0.01222 39 1PX 0.11281 -0.09598 -0.15247 -0.11687 -0.23112 40 1PY 0.24857 -0.01910 -0.07019 -0.01414 0.22185 41 1PZ 0.22748 0.17286 -0.03593 -0.08652 -0.17548 42 18 H 1S -0.26907 -0.03361 0.09309 0.11144 0.05021 43 19 O 1S -0.15138 -0.02210 0.11321 -0.01158 0.16534 44 1PX -0.03961 -0.24450 -0.01323 0.13485 0.30252 45 1PY 0.29379 -0.01743 -0.19172 0.01251 -0.05562 46 1PZ 0.06307 0.25347 0.10226 0.13566 0.27622 47 20 O 1S -0.14944 -0.02352 0.11454 0.04131 0.14844 48 1PX -0.06071 -0.24033 -0.02163 -0.13163 0.34991 49 1PY -0.29216 -0.02277 0.17038 0.06795 -0.04226 50 1PZ 0.00336 0.25775 0.11349 -0.07835 0.29245 51 21 C 1S -0.10356 -0.00794 0.02476 -0.00540 -0.14219 52 1PX -0.26754 -0.29784 0.03535 -0.03109 -0.30639 53 1PY 0.01934 -0.02836 -0.03209 -0.15946 0.04927 54 1PZ -0.14893 0.39812 0.20169 0.01997 -0.14963 55 22 H 1S -0.18741 -0.26940 -0.00666 -0.02801 -0.24680 56 23 H 1S -0.14590 0.28173 0.14378 0.02406 -0.16728 16 17 18 19 20 O O O O O Eigenvalues -- -0.57128 -0.55785 -0.52748 -0.50788 -0.50199 1 1 C 1S -0.07377 0.01617 -0.00784 0.03787 -0.00758 2 1PX -0.06396 0.37450 -0.21785 -0.17273 0.05857 3 1PY 0.04980 0.02162 -0.23752 0.03622 -0.02944 4 1PZ -0.08154 -0.23714 -0.24128 -0.13349 -0.00797 5 2 C 1S 0.11731 0.03043 0.01870 0.07720 -0.02724 6 1PX -0.03682 0.20776 0.16004 -0.09332 0.08050 7 1PY -0.04712 -0.01884 -0.09052 0.39288 -0.08935 8 1PZ 0.03481 0.00400 0.35364 0.10322 0.00482 9 3 C 1S -0.12505 0.00578 0.01865 -0.07696 0.00969 10 1PX 0.00322 0.19464 0.16253 0.18295 -0.01601 11 1PY -0.06309 -0.05622 -0.00374 0.37707 -0.09918 12 1PZ -0.06685 0.01361 0.35458 0.00154 0.03486 13 4 C 1S 0.07015 0.04363 -0.00681 -0.03265 0.01174 14 1PX 0.03173 0.37914 -0.18165 0.17269 -0.05119 15 1PY 0.00150 -0.00803 0.29865 -0.00848 0.02933 16 1PZ 0.11234 -0.20630 -0.19617 0.10517 -0.04335 17 5 H 1S -0.06108 -0.27447 0.03251 0.01563 -0.02743 18 6 H 1S -0.09651 0.18831 -0.09990 -0.12670 0.04267 19 7 H 1S 0.07560 -0.25218 0.04096 -0.04214 0.01135 20 8 H 1S 0.08100 0.19744 -0.10216 0.12358 -0.03452 21 9 C 1S -0.05640 -0.01092 0.00145 0.01918 0.00125 22 1PX 0.04512 0.03947 -0.21217 0.16959 -0.01783 23 1PY 0.01056 0.11813 0.30817 0.02158 0.12338 24 1PZ 0.10614 -0.10615 -0.07442 0.25011 -0.04526 25 10 H 1S -0.10534 0.00352 0.04563 -0.20199 -0.00043 26 11 C 1S 0.05634 0.01331 -0.00673 -0.01911 0.00652 27 1PX -0.02433 0.00860 -0.24402 -0.18299 0.04726 28 1PY 0.03607 -0.09029 -0.26479 0.02895 -0.14001 29 1PZ -0.06919 -0.13826 -0.11009 -0.24776 0.06955 30 12 H 1S 0.08455 0.03174 0.02770 0.18772 -0.10623 31 13 H 1S -0.10216 -0.00554 0.04071 0.26905 -0.06298 32 14 H 1S 0.08132 0.04325 0.04315 -0.26781 0.06364 33 15 C 1S 0.18813 -0.02307 0.04146 -0.05363 -0.04353 34 1PX -0.16204 -0.06968 -0.04104 -0.01265 0.06133 35 1PY 0.15829 -0.01191 -0.06243 0.09223 0.41443 36 1PZ -0.21701 0.02436 -0.04586 -0.00599 -0.12839 37 16 H 1S 0.30582 -0.01274 0.00853 0.04248 0.24931 38 17 C 1S -0.18494 -0.05347 0.02671 0.02702 -0.06443 39 1PX 0.20902 -0.04211 -0.03029 0.01207 0.01511 40 1PY 0.08411 0.02265 0.07903 -0.10179 -0.38145 41 1PZ 0.24274 0.04895 -0.02174 -0.07419 -0.17770 42 18 H 1S -0.30741 -0.04438 -0.01149 0.08150 0.23208 43 19 O 1S 0.07862 0.00931 0.05124 -0.05816 -0.12175 44 1PX -0.30357 0.10752 0.02339 0.07215 -0.01075 45 1PY -0.10434 0.00865 -0.08601 0.17183 0.27074 46 1PZ -0.18611 -0.06295 0.04928 -0.06578 0.01717 47 20 O 1S -0.08913 -0.00530 0.03709 -0.00906 -0.13920 48 1PX 0.24119 0.13621 0.03834 -0.04609 0.01748 49 1PY -0.13439 -0.02992 0.04763 -0.00360 -0.32072 50 1PZ 0.15134 -0.04746 0.07933 0.07908 -0.11075 51 21 C 1S 0.00850 -0.04261 -0.00765 0.01479 0.06978 52 1PX 0.00828 0.13863 -0.00168 -0.09909 -0.35287 53 1PY 0.32741 0.05000 0.00907 -0.03734 0.03414 54 1PZ 0.08536 -0.31605 0.06705 -0.04938 -0.11134 55 22 H 1S -0.00888 0.14959 -0.02228 -0.05210 -0.19448 56 23 H 1S 0.04163 -0.24304 0.03211 -0.01868 -0.02151 21 22 23 24 25 O O O O O Eigenvalues -- -0.48913 -0.48875 -0.47611 -0.46263 -0.43283 1 1 C 1S 0.07787 -0.00024 -0.00916 -0.02042 0.03217 2 1PX -0.11808 0.07041 -0.26269 -0.14912 0.20351 3 1PY 0.40488 0.03352 0.01567 0.01835 0.01617 4 1PZ -0.21941 -0.06552 0.13868 0.09964 -0.32636 5 2 C 1S 0.00953 0.00397 -0.01165 -0.01769 0.03571 6 1PX 0.05252 0.03861 -0.07513 0.16203 0.19919 7 1PY 0.04505 -0.00944 -0.19749 -0.01459 0.08534 8 1PZ 0.07848 0.00780 0.05392 -0.10238 0.15061 9 3 C 1S 0.01216 -0.00055 0.01157 -0.02970 -0.03812 10 1PX 0.04324 -0.04006 0.10797 0.17198 -0.13496 11 1PY -0.07375 -0.01265 -0.19414 0.02669 0.16005 12 1PZ 0.06881 0.01856 -0.11290 -0.12193 -0.17628 13 4 C 1S 0.07938 0.01586 0.01295 -0.01074 -0.02934 14 1PX -0.16828 -0.07413 0.21530 -0.19558 -0.22747 15 1PY -0.34209 -0.02031 -0.03995 -0.02082 -0.05434 16 1PZ -0.29387 -0.00144 -0.11404 0.14425 0.32979 17 5 H 1S -0.13480 -0.07559 0.18679 0.11380 -0.27613 18 6 H 1S -0.18871 0.03256 -0.19253 -0.10188 0.09610 19 7 H 1S -0.11409 0.03692 -0.16770 0.17002 0.28149 20 8 H 1S -0.21031 -0.05055 0.13933 -0.11980 -0.09847 21 9 C 1S -0.05999 0.00496 -0.03626 -0.02192 0.03581 22 1PX -0.15239 -0.03301 -0.08275 0.15132 -0.05553 23 1PY -0.25732 -0.02082 0.02538 0.10885 0.03247 24 1PZ -0.20563 -0.04272 -0.04256 -0.14775 -0.14229 25 10 H 1S 0.22373 0.04691 0.03112 -0.02580 0.12881 26 11 C 1S -0.05900 -0.01358 0.02744 -0.02764 -0.03917 27 1PX -0.10959 -0.00153 0.11900 0.12817 0.11482 28 1PY 0.30791 0.01334 -0.03185 -0.10246 -0.03658 29 1PZ -0.15062 0.02258 -0.01389 -0.18068 0.09124 30 12 H 1S 0.21985 -0.01175 -0.03575 -0.02008 -0.14180 31 13 H 1S -0.04226 -0.01227 -0.12193 0.03542 0.08477 32 14 H 1S -0.03643 0.00822 0.13085 0.03170 -0.05796 33 15 C 1S 0.00929 -0.07213 -0.00256 0.01677 0.01780 34 1PX -0.02020 -0.09969 -0.17161 -0.24923 -0.04248 35 1PY 0.05432 0.05368 0.04153 0.09705 -0.00170 36 1PZ 0.02787 -0.18079 0.11879 0.27159 0.04365 37 16 H 1S 0.03093 0.09393 0.00947 0.01347 0.00555 38 17 C 1S -0.00717 0.06971 0.00260 0.00258 -0.02172 39 1PX -0.04916 0.11784 0.11994 -0.26829 0.06981 40 1PY -0.06116 0.02101 -0.01353 -0.13799 0.03590 41 1PZ -0.00356 0.15779 -0.07658 0.28303 -0.04535 42 18 H 1S 0.04450 -0.08736 0.00896 0.02405 -0.03273 43 19 O 1S 0.00946 -0.18463 -0.04394 -0.02504 0.00207 44 1PX -0.00798 -0.17581 0.24990 -0.21611 0.22664 45 1PY -0.02956 0.56533 0.19886 0.05282 0.00867 46 1PZ 0.03155 0.08495 -0.37252 0.24505 -0.29423 47 20 O 1S -0.02452 0.19071 0.03267 -0.01831 0.00138 48 1PX -0.02394 0.22120 -0.25071 -0.12018 -0.20781 49 1PY -0.07857 0.56791 0.10397 -0.05566 -0.02396 50 1PZ 0.00727 0.02171 0.41697 0.12566 0.26659 51 21 C 1S 0.02285 -0.00133 0.00601 0.03513 -0.00194 52 1PX -0.03924 -0.01522 -0.00876 0.12628 -0.00288 53 1PY 0.02104 -0.22417 -0.04096 0.01906 0.00722 54 1PZ 0.01120 -0.00464 -0.02602 -0.25449 0.01984 55 22 H 1S -0.01928 -0.01258 0.00420 0.20319 -0.01048 56 23 H 1S 0.00584 0.01353 -0.01560 -0.22796 0.01504 26 27 28 29 30 O O O O O Eigenvalues -- -0.42592 -0.42191 -0.39527 -0.31621 -0.30088 1 1 C 1S -0.00922 -0.00895 0.01073 0.03221 -0.00302 2 1PX -0.31095 0.04468 -0.10879 -0.13202 -0.05005 3 1PY 0.00524 -0.35767 -0.16432 0.01658 0.00106 4 1PZ -0.21885 -0.09764 -0.02019 0.02334 0.05725 5 2 C 1S 0.00841 -0.02102 0.02090 0.03747 0.00548 6 1PX 0.07432 -0.09662 0.21782 0.36947 0.21477 7 1PY 0.01152 0.25858 0.15825 0.11542 0.06549 8 1PZ 0.32109 0.11279 -0.08699 -0.21631 -0.13847 9 3 C 1S -0.00277 -0.03039 0.03168 -0.03097 -0.04547 10 1PX -0.10423 -0.12499 0.18765 -0.33821 -0.20252 11 1PY 0.04400 -0.26810 -0.15797 0.11686 0.07119 12 1PZ -0.28752 0.06734 -0.08337 0.23753 0.13135 13 4 C 1S 0.00713 -0.01226 0.01159 -0.01161 -0.03303 14 1PX 0.32671 0.02195 -0.05819 0.11270 0.06996 15 1PY -0.02651 0.36413 0.17957 0.00482 -0.00372 16 1PZ 0.21007 -0.01611 -0.02092 -0.06417 0.02586 17 5 H 1S 0.02190 0.02566 0.10494 0.11594 0.07521 18 6 H 1S -0.25055 0.13362 -0.03030 -0.10057 -0.05493 19 7 H 1S -0.04853 0.06171 0.07103 -0.12832 -0.05154 20 8 H 1S 0.28169 0.09155 -0.00956 0.08951 0.04682 21 9 C 1S 0.01150 0.00067 -0.02748 -0.00365 -0.00595 22 1PX -0.21743 -0.08280 0.34628 0.31898 -0.02829 23 1PY 0.00656 -0.31334 -0.06088 0.04565 0.00920 24 1PZ -0.13915 0.03372 -0.33336 -0.30768 -0.01637 25 10 H 1S 0.19907 0.12144 0.05122 0.03483 0.02554 26 11 C 1S -0.00868 -0.00077 -0.03153 0.00921 0.00104 27 1PX 0.19621 -0.03782 0.32850 -0.10957 -0.31181 28 1PY 0.00405 0.31048 0.06963 0.02530 0.03688 29 1PZ 0.16366 0.07709 -0.33158 0.16679 0.28796 30 12 H 1S -0.17839 0.12732 0.06463 -0.03845 -0.01455 31 13 H 1S 0.00881 -0.26847 -0.09268 0.02916 -0.00005 32 14 H 1S -0.04603 -0.26030 -0.10108 -0.01749 -0.01652 33 15 C 1S -0.03074 0.03140 -0.04760 -0.01371 0.07358 34 1PX 0.06010 -0.09667 0.06449 0.23163 -0.26496 35 1PY -0.02436 0.08908 -0.04456 0.00379 0.06010 36 1PZ -0.01557 0.04850 -0.00608 -0.26186 0.23309 37 16 H 1S -0.03757 0.06707 -0.06980 0.07359 0.03466 38 17 C 1S 0.02840 0.01271 -0.04363 -0.03607 0.02269 39 1PX -0.06668 -0.07632 0.06835 0.10181 -0.34027 40 1PY -0.02890 -0.08173 0.03674 0.06503 -0.07210 41 1PZ 0.01622 0.03026 -0.00207 -0.05215 0.35582 42 18 H 1S 0.03822 0.04947 -0.05981 -0.05525 -0.02789 43 19 O 1S 0.00513 -0.01384 0.00178 0.00772 0.00247 44 1PX -0.13493 -0.05318 0.13795 -0.08882 0.24390 45 1PY -0.04048 0.03070 0.01459 -0.01084 0.03410 46 1PZ 0.21403 0.06935 -0.21643 0.10534 -0.31310 47 20 O 1S -0.00550 -0.00918 0.00254 -0.00541 -0.00415 48 1PX 0.12902 -0.12016 0.17486 -0.19634 0.17945 49 1PY -0.00831 -0.03040 0.02133 -0.01307 0.01523 50 1PZ -0.22638 0.16470 -0.27026 0.25506 -0.22042 51 21 C 1S -0.00167 0.01037 -0.00528 -0.00928 0.01518 52 1PX 0.00272 0.04039 -0.08053 0.05311 -0.07111 53 1PY -0.01415 0.01148 -0.01424 0.01405 0.00717 54 1PZ -0.00773 -0.13168 0.15534 -0.03443 0.04281 55 22 H 1S 0.00357 0.09028 -0.14419 0.08227 -0.11510 56 23 H 1S -0.00288 -0.11558 0.16530 -0.07626 0.10665 31 32 33 34 35 V V V V V Eigenvalues -- 0.01054 0.02504 0.05750 0.07735 0.08403 1 1 C 1S -0.00518 0.02956 0.00460 0.00836 -0.00823 2 1PX -0.02182 -0.00223 0.01866 0.01278 -0.01218 3 1PY -0.03161 -0.00462 0.00176 -0.00253 -0.06944 4 1PZ -0.00509 -0.05773 0.01544 0.00601 -0.03876 5 2 C 1S 0.04653 -0.03210 0.00423 0.00882 -0.03985 6 1PX 0.34930 -0.34176 0.05065 0.04528 -0.32272 7 1PY 0.10901 -0.10008 0.01315 0.01088 -0.09950 8 1PZ -0.21877 0.20160 -0.02331 -0.02026 0.17125 9 3 C 1S 0.05413 -0.04905 -0.00339 0.00599 0.06110 10 1PX 0.36550 -0.24824 -0.01766 0.00469 0.36072 11 1PY -0.12489 0.08350 0.00388 0.00254 -0.12700 12 1PZ -0.24330 0.18417 0.00372 0.00130 -0.21553 13 4 C 1S -0.03044 -0.00466 -0.00453 0.00730 0.00421 14 1PX -0.00369 0.01365 -0.01530 0.00997 0.00627 15 1PY -0.01098 -0.03893 0.00829 0.00792 -0.07436 16 1PZ 0.06386 0.01861 -0.01436 0.00259 0.03124 17 5 H 1S 0.05597 -0.07864 0.00686 0.00140 -0.06495 18 6 H 1S -0.03339 0.03742 -0.00980 -0.00976 0.03216 19 7 H 1S 0.07956 -0.03927 0.00026 -0.00661 0.07429 20 8 H 1S -0.03225 0.02188 0.00415 -0.00437 -0.03261 21 9 C 1S -0.00425 -0.00814 0.00086 -0.00297 -0.03894 22 1PX -0.06855 0.37227 -0.10000 -0.04177 0.34439 23 1PY -0.03409 0.03264 0.00137 -0.00207 -0.00093 24 1PZ 0.05974 -0.30114 0.07811 0.03203 -0.29872 25 10 H 1S 0.02606 -0.01835 0.00143 0.00198 -0.00077 26 11 C 1S 0.00544 0.00974 0.00100 -0.01068 0.04210 27 1PX -0.35016 -0.04698 0.08754 -0.00717 -0.35092 28 1PY 0.04158 -0.02292 0.00519 0.00029 0.00133 29 1PZ 0.29774 0.02774 -0.06284 -0.00356 0.31786 30 12 H 1S 0.02322 -0.02156 0.00146 0.00199 0.00763 31 13 H 1S -0.02153 -0.00271 0.00195 -0.00214 0.02466 32 14 H 1S -0.00626 0.00529 0.00012 0.00042 -0.02589 33 15 C 1S 0.06252 0.11285 0.06518 -0.14033 -0.05558 34 1PX -0.11253 -0.32542 0.33579 -0.26668 0.24135 35 1PY 0.03834 0.06887 0.11737 -0.06406 -0.02278 36 1PZ 0.21505 0.38195 0.08339 -0.18400 -0.20110 37 16 H 1S -0.09203 -0.06041 -0.08710 0.00849 0.01112 38 17 C 1S -0.06804 -0.06938 -0.07666 -0.14796 0.02386 39 1PX 0.33462 0.16679 -0.31123 -0.20865 -0.21730 40 1PY 0.08561 0.09199 0.15467 0.11137 -0.03174 41 1PZ -0.34638 -0.29228 -0.05478 -0.19239 0.17344 42 18 H 1S 0.02699 0.08018 0.10030 0.01186 0.00125 43 19 O 1S 0.01897 0.05170 0.19314 0.16177 0.01969 44 1PX -0.07609 -0.09238 0.05975 -0.10811 0.04635 45 1PY 0.02229 0.07907 0.30930 0.41072 0.04901 46 1PZ 0.12684 0.06633 0.02925 -0.04171 -0.04521 47 20 O 1S -0.03666 -0.03936 -0.18932 0.16850 -0.00277 48 1PX 0.08870 0.08022 -0.03170 -0.12921 -0.03251 49 1PY 0.06122 0.07581 0.29321 -0.39870 -0.01996 50 1PZ -0.02873 -0.10687 0.03303 -0.12950 0.06042 51 21 C 1S 0.00020 0.00401 -0.00999 -0.32049 -0.03164 52 1PX 0.00045 -0.00018 0.03141 0.35435 0.03705 53 1PY 0.08917 0.15105 0.64369 -0.04452 0.01662 54 1PZ 0.01417 0.00562 0.07434 0.27349 0.03113 55 22 H 1S 0.00111 0.00068 -0.00051 0.08947 0.00297 56 23 H 1S -0.01527 0.00994 0.00084 0.08745 0.00213 36 37 38 39 40 V V V V V Eigenvalues -- 0.10688 0.15026 0.15316 0.15828 0.16967 1 1 C 1S 0.00245 0.14351 -0.12184 -0.01532 -0.03368 2 1PX 0.00331 0.06186 0.13872 0.00761 0.01053 3 1PY 0.00208 0.57224 0.08852 0.00039 -0.03142 4 1PZ -0.00044 0.14759 0.40952 0.02441 0.03066 5 2 C 1S -0.00308 0.06989 0.18611 0.01172 0.01668 6 1PX -0.01451 -0.03964 0.17005 0.00059 0.00630 7 1PY -0.00046 0.12624 0.10628 -0.00288 0.00650 8 1PZ 0.00537 0.14303 0.38463 0.02776 0.02555 9 3 C 1S -0.00710 -0.08457 0.18446 0.00688 -0.01815 10 1PX -0.03767 0.05121 0.14987 0.01530 0.00060 11 1PY 0.01005 0.16178 -0.18388 -0.01812 0.01029 12 1PZ 0.01962 -0.16202 0.37115 0.00236 -0.02515 13 4 C 1S 0.00128 -0.12975 -0.14889 0.00214 0.03257 14 1PX 0.00480 -0.00533 0.10613 0.00357 -0.00749 15 1PY 0.00417 0.60798 -0.11143 -0.00712 -0.02401 16 1PZ 0.00032 -0.07992 0.40580 0.01163 -0.03759 17 5 H 1S 0.00126 0.04573 -0.11810 -0.00293 -0.00261 18 6 H 1S -0.00243 0.07169 -0.09363 -0.00334 -0.00186 19 7 H 1S -0.00368 -0.02984 -0.11484 -0.00613 0.00760 20 8 H 1S -0.00161 -0.06388 -0.11203 -0.00596 -0.00182 21 9 C 1S 0.00500 0.00621 -0.01037 -0.00498 0.01350 22 1PX 0.00636 0.03379 0.08756 0.02054 0.00362 23 1PY 0.00491 0.16164 -0.01045 -0.01689 0.02875 24 1PZ -0.00339 -0.04503 0.06715 -0.00763 0.00722 25 10 H 1S -0.00340 0.06432 0.15720 0.00820 0.01294 26 11 C 1S 0.00236 -0.00737 -0.00984 0.00145 -0.01230 27 1PX 0.02908 -0.02132 0.10137 -0.01702 0.00393 28 1PY -0.00256 0.15268 0.01100 -0.01639 0.03040 29 1PZ -0.02302 0.06649 0.06732 0.01065 0.00083 30 12 H 1S -0.00365 -0.07769 0.14833 0.00650 -0.01017 31 13 H 1S -0.00602 -0.15585 -0.00794 0.00589 -0.01483 32 14 H 1S -0.00156 0.15466 0.01234 -0.00434 0.01194 33 15 C 1S 0.13151 -0.00499 0.02274 -0.33009 -0.39663 34 1PX 0.24476 0.00112 0.02072 -0.29632 0.12853 35 1PY 0.07647 0.00644 0.00951 0.01754 0.45452 36 1PZ 0.26895 -0.00438 -0.00697 -0.18224 0.22292 37 16 H 1S 0.13406 -0.00724 -0.01761 0.09056 0.18011 38 17 C 1S 0.12892 0.00572 -0.00433 0.34212 0.40501 39 1PX 0.27015 -0.00105 -0.01134 0.28563 -0.13093 40 1PY -0.14130 0.00497 -0.00738 -0.04551 0.48208 41 1PZ 0.22732 0.00220 -0.01837 0.18956 -0.11736 42 18 H 1S 0.13160 0.00103 -0.01351 -0.09950 -0.19383 43 19 O 1S -0.02857 0.00028 0.00234 -0.03154 0.02482 44 1PX 0.31740 0.00267 -0.01723 0.32154 -0.09181 45 1PY 0.10997 0.00025 0.00002 -0.03203 -0.07248 46 1PZ 0.25175 -0.00083 -0.00743 0.25398 -0.06882 47 20 O 1S -0.01904 -0.00002 0.00025 0.02807 -0.02187 48 1PX 0.31967 -0.00248 0.01115 -0.31850 0.09048 49 1PY -0.18741 -0.00025 -0.00217 0.03782 -0.09404 50 1PZ 0.21528 -0.00035 0.01614 -0.24739 0.04981 51 21 C 1S -0.26294 0.00018 0.02853 0.00253 -0.00432 52 1PX 0.35557 0.00036 0.00522 0.01142 0.00095 53 1PY -0.05107 0.00445 -0.02212 0.41684 -0.14742 54 1PZ 0.27163 0.00091 0.02104 0.04418 -0.02050 55 22 H 1S -0.07908 -0.00021 -0.01883 -0.00057 -0.00363 56 23 H 1S -0.07054 -0.00026 -0.03468 -0.00445 0.00947 41 42 43 44 45 V V V V V Eigenvalues -- 0.17673 0.17700 0.18318 0.18409 0.19917 1 1 C 1S 0.07605 -0.25800 0.08732 0.01849 0.03033 2 1PX -0.10819 0.04616 -0.12176 0.03716 0.30228 3 1PY 0.14519 -0.22247 -0.05885 -0.00702 0.00164 4 1PZ -0.10281 0.28883 -0.26017 -0.02358 -0.17547 5 2 C 1S -0.04432 0.13508 -0.10334 -0.00868 -0.16493 6 1PX -0.02210 0.06914 -0.20149 -0.01199 0.05993 7 1PY -0.03644 0.13685 0.10133 -0.01042 -0.16719 8 1PZ -0.08852 0.21609 -0.28206 -0.00893 0.07779 9 3 C 1S 0.08708 -0.12105 0.08831 -0.00069 -0.18760 10 1PX 0.02202 -0.02624 0.20650 0.00064 0.10547 11 1PY -0.11371 0.15685 0.03507 0.00989 0.12583 12 1PZ 0.09737 -0.16076 0.28946 0.01298 0.13204 13 4 C 1S -0.16741 0.21022 -0.08197 0.00856 0.01278 14 1PX -0.04985 -0.09747 0.07939 0.04909 0.33108 15 1PY 0.06470 -0.18555 -0.11237 0.00626 0.01197 16 1PZ 0.18130 -0.30210 0.23444 0.00271 -0.13270 17 5 H 1S -0.00628 -0.07467 0.01779 0.02833 0.30715 18 6 H 1S 0.09758 0.00129 0.07511 -0.04265 -0.31133 19 7 H 1S -0.07263 0.05633 -0.02153 0.02672 0.31562 20 8 H 1S 0.07765 0.05509 -0.05842 -0.04958 -0.32411 21 9 C 1S -0.07901 0.12279 0.12007 0.00734 0.09218 22 1PX -0.03488 0.06211 -0.09698 0.00015 0.14738 23 1PY -0.13491 0.29919 0.45821 0.00332 -0.10261 24 1PZ -0.02913 0.05287 -0.03852 -0.00167 0.14641 25 10 H 1S -0.03813 0.11359 -0.01333 -0.00695 0.08340 26 11 C 1S 0.04530 -0.13287 -0.11016 0.00592 0.13238 27 1PX -0.00032 -0.00741 0.16680 0.00899 0.18129 28 1PY -0.15715 0.30341 0.43072 0.00806 0.03189 29 1PZ -0.01065 0.01000 0.11482 0.00335 0.17377 30 12 H 1S 0.06138 -0.08679 0.00241 -0.00311 0.08210 31 13 H 1S 0.03567 -0.05321 -0.17726 -0.01011 -0.00035 32 14 H 1S -0.01685 0.06238 0.17537 -0.00324 -0.02491 33 15 C 1S -0.01275 0.03928 -0.01070 0.00011 -0.03389 34 1PX 0.05032 0.00073 -0.00873 0.00579 0.00311 35 1PY 0.02842 -0.05294 0.01670 0.00849 -0.04847 36 1PZ 0.03696 0.01526 -0.02510 0.01985 0.03725 37 16 H 1S 0.03297 0.01023 -0.01244 0.00784 0.08298 38 17 C 1S 0.02196 -0.03453 0.01020 0.00771 -0.03059 39 1PX 0.03331 0.03935 0.00644 0.00146 0.01019 40 1PY 0.00982 -0.06155 0.01176 -0.00048 0.01270 41 1PZ 0.03808 0.01221 0.02170 0.01545 0.01482 42 18 H 1S 0.02680 0.02191 0.00925 0.00457 0.04754 43 19 O 1S -0.02714 -0.01649 -0.00196 -0.00629 -0.00291 44 1PX 0.04311 0.02910 0.00941 0.05962 -0.00751 45 1PY -0.01561 0.00108 -0.00237 0.00070 -0.00911 46 1PZ 0.04483 0.03443 0.00333 -0.05062 0.01163 47 20 O 1S -0.02857 -0.01226 0.00336 -0.00686 -0.00409 48 1PX 0.04682 0.01807 -0.01394 0.06333 -0.00514 49 1PY -0.00475 0.01078 -0.00251 0.00365 0.01052 50 1PZ 0.05331 0.01707 -0.00376 -0.04895 0.00829 51 21 C 1S -0.43791 -0.22226 0.00519 -0.10731 -0.06058 52 1PX -0.18779 -0.10132 0.01275 -0.46663 -0.00517 53 1PY 0.02983 0.03040 0.01014 -0.03503 0.01191 54 1PZ -0.29515 -0.14179 -0.00820 0.46451 -0.09690 55 22 H 1S 0.36452 0.19256 -0.01689 0.61495 0.01297 56 23 H 1S 0.54014 0.26815 0.00611 -0.38771 0.14701 46 47 48 49 50 V V V V V Eigenvalues -- 0.20508 0.20759 0.20956 0.21672 0.21731 1 1 C 1S -0.07611 -0.02560 -0.02331 0.15607 -0.07529 2 1PX 0.26272 0.01431 0.01872 0.09192 0.13020 3 1PY 0.02802 0.02075 -0.00691 -0.03343 0.03969 4 1PZ -0.00575 0.00883 0.01982 -0.01320 -0.12669 5 2 C 1S 0.29218 0.07601 -0.00767 -0.23762 -0.28860 6 1PX -0.14700 -0.05055 -0.00836 0.16165 -0.02845 7 1PY 0.13961 0.09102 0.09217 -0.19954 0.26851 8 1PZ -0.04174 -0.03445 0.02124 0.13573 0.09273 9 3 C 1S 0.32006 0.02373 0.04710 0.35182 -0.00560 10 1PX -0.18100 -0.03572 -0.04080 -0.05360 -0.17162 11 1PY -0.09803 -0.11784 -0.05909 0.16792 -0.28698 12 1PZ -0.06616 -0.01462 -0.03577 -0.11202 -0.09960 13 4 C 1S -0.08087 -0.03717 -0.01867 -0.02460 -0.16104 14 1PX 0.25109 0.02823 0.01447 -0.12098 -0.06047 15 1PY -0.06457 -0.00104 -0.01450 0.01083 -0.03436 16 1PZ 0.01475 0.02855 0.00311 0.07916 -0.04752 17 5 H 1S 0.23311 0.02725 0.01166 -0.05022 0.21372 18 6 H 1S -0.18145 0.01598 -0.01016 -0.21216 -0.04113 19 7 H 1S 0.22945 0.02443 0.02411 -0.10708 0.10191 20 8 H 1S -0.16737 -0.01081 0.00533 0.11724 0.19039 21 9 C 1S -0.08215 -0.05968 -0.02748 0.43103 0.02501 22 1PX -0.20819 -0.06924 -0.02031 0.10492 0.10138 23 1PY 0.10918 0.06070 0.01163 -0.09856 0.05282 24 1PZ -0.25415 -0.07087 -0.00836 0.06033 0.08163 25 10 H 1S -0.19893 -0.02053 -0.00183 -0.27564 0.09953 26 11 C 1S -0.11065 -0.04784 -0.05260 -0.26265 -0.32167 27 1PX -0.23152 -0.05041 -0.05210 -0.11457 -0.03347 28 1PY -0.02548 -0.00146 -0.02324 0.01467 -0.07650 29 1PZ -0.26744 -0.03755 -0.04423 -0.07040 -0.00422 30 12 H 1S -0.18557 -0.02135 0.00000 0.11150 0.27293 31 13 H 1S -0.11103 0.07836 0.02555 -0.40064 0.28646 32 14 H 1S -0.08429 0.02687 0.07404 0.01381 0.47038 33 15 C 1S 0.06571 -0.26029 -0.17045 -0.03842 0.04239 34 1PX -0.00187 0.11518 -0.04590 0.02941 -0.00058 35 1PY 0.08504 -0.49248 0.05621 -0.06499 0.04276 36 1PZ -0.05200 0.27825 -0.05414 0.02430 -0.02638 37 16 H 1S -0.12685 0.68564 0.04892 0.09181 -0.07783 38 17 C 1S 0.05269 -0.12911 -0.27628 -0.01238 0.04568 39 1PX -0.00132 -0.05047 0.17790 -0.01550 -0.02201 40 1PY -0.03275 -0.07954 0.44149 -0.00706 -0.05278 41 1PZ -0.01759 -0.11796 0.33212 0.00304 -0.03489 42 18 H 1S -0.06444 -0.03391 0.70125 0.00517 -0.09390 43 19 O 1S -0.00234 0.01796 -0.01953 0.00175 0.00194 44 1PX 0.00778 -0.04533 -0.04197 -0.00500 0.01131 45 1PY -0.00152 0.01737 -0.07225 -0.00187 0.01077 46 1PZ 0.02043 -0.02387 -0.05761 0.00155 0.00592 47 20 O 1S 0.00033 -0.01974 0.01526 -0.00314 0.00030 48 1PX 0.00523 -0.02991 -0.04887 -0.00893 0.01098 49 1PY -0.00924 0.07939 -0.00049 0.01327 -0.01046 50 1PZ 0.02359 -0.04430 -0.03277 -0.00322 0.00180 51 21 C 1S -0.03472 0.04497 0.04804 0.00043 0.00293 52 1PX 0.00661 -0.01664 -0.02319 -0.00642 0.01145 53 1PY 0.00081 0.04172 -0.03503 0.00581 -0.00331 54 1PZ -0.03957 -0.00542 -0.01706 -0.01125 0.02056 55 22 H 1S 0.00370 -0.01363 -0.01317 0.00173 -0.00505 56 23 H 1S 0.06611 -0.01964 -0.01772 0.01317 -0.02725 51 52 53 54 55 V V V V V Eigenvalues -- 0.22334 0.23054 0.23390 0.23775 0.23990 1 1 C 1S 0.07957 -0.19508 0.07738 0.36215 0.18259 2 1PX -0.40226 -0.04287 0.06843 0.11911 -0.06155 3 1PY -0.01793 0.12025 -0.14025 -0.06019 0.02076 4 1PZ 0.16440 -0.09737 -0.01599 0.18523 -0.03423 5 2 C 1S -0.14263 0.14478 -0.20656 0.09938 -0.07889 6 1PX 0.07289 -0.03487 -0.05717 -0.06675 0.04421 7 1PY 0.08991 -0.13459 0.30486 -0.01857 -0.29217 8 1PZ 0.01483 -0.05568 -0.00854 -0.09386 -0.06871 9 3 C 1S 0.09990 0.21488 0.14523 -0.09415 0.09226 10 1PX -0.08970 0.00012 0.08453 0.08130 -0.13623 11 1PY 0.03246 0.23246 0.22658 -0.04093 -0.27199 12 1PZ -0.00848 -0.00389 0.05875 0.11123 -0.05610 13 4 C 1S -0.09251 -0.20170 0.01501 -0.40900 -0.05843 14 1PX 0.41553 -0.04081 -0.06096 -0.12599 0.09197 15 1PY -0.02753 -0.13270 -0.07955 -0.03865 0.07560 16 1PZ -0.15792 -0.11675 0.03187 -0.21367 0.07740 17 5 H 1S -0.39676 0.18224 -0.04230 -0.28309 -0.11379 18 6 H 1S 0.25894 0.21343 -0.15172 -0.36488 -0.05547 19 7 H 1S 0.41854 0.19527 -0.03894 0.31394 0.02589 20 8 H 1S -0.24944 0.22270 0.05387 0.41455 -0.06384 21 9 C 1S 0.05367 -0.24898 -0.28219 -0.03464 0.01083 22 1PX -0.00407 0.10978 0.08704 -0.08222 0.26550 23 1PY -0.09834 0.12491 -0.17196 0.05651 0.18396 24 1PZ 0.01230 0.15126 0.11274 -0.07453 0.34774 25 10 H 1S -0.07133 0.36680 0.25462 -0.04187 0.38395 26 11 C 1S -0.07490 -0.14760 0.33234 0.06212 -0.09034 27 1PX -0.01054 0.04101 -0.12810 0.08654 -0.23305 28 1PY -0.10133 -0.20091 -0.08789 0.05185 0.21270 29 1PZ -0.02798 0.05813 -0.16721 0.07100 -0.28614 30 12 H 1S 0.09164 0.25720 -0.33986 0.00627 -0.29281 31 13 H 1S -0.08287 -0.34050 -0.28778 0.06752 0.17465 32 14 H 1S 0.17686 -0.22261 0.38434 -0.07841 -0.18810 33 15 C 1S 0.00581 -0.01640 -0.00450 -0.00812 -0.00046 34 1PX 0.00342 0.00604 0.01334 -0.01127 0.00649 35 1PY 0.00082 -0.01934 -0.02491 0.00580 0.00538 36 1PZ 0.00066 0.00107 0.00732 -0.00569 -0.00407 37 16 H 1S 0.00030 0.02813 0.03245 -0.00323 -0.00385 38 17 C 1S 0.00985 -0.01432 0.00654 0.00675 0.00597 39 1PX -0.00894 -0.00081 -0.01442 0.00962 -0.00303 40 1PY -0.01386 0.00738 -0.02305 0.00492 -0.00036 41 1PZ -0.01034 -0.00248 -0.00900 0.00642 0.00509 42 18 H 1S -0.02768 0.01152 -0.03213 0.00547 -0.00240 43 19 O 1S 0.00044 0.00170 0.00104 -0.00042 -0.00028 44 1PX 0.00554 -0.00029 -0.00006 -0.00766 0.00022 45 1PY 0.00652 0.00346 0.00170 -0.00878 -0.00195 46 1PZ -0.00273 -0.01175 0.00403 0.01106 0.00280 47 20 O 1S -0.00040 0.00102 -0.00145 0.00115 -0.00069 48 1PX -0.00156 -0.00209 -0.00100 0.00720 -0.00145 49 1PY 0.00279 0.00237 0.00418 -0.00699 0.00030 50 1PZ 0.00516 -0.01079 0.00101 -0.01486 0.00398 51 21 C 1S -0.00236 0.02466 -0.00362 0.00474 -0.00487 52 1PX 0.00159 0.00975 -0.00238 0.00157 -0.00265 53 1PY 0.00800 -0.00128 0.00197 -0.01348 0.00080 54 1PZ 0.00042 0.02556 -0.00514 0.00394 -0.00665 55 22 H 1S 0.00009 -0.01362 0.00232 -0.00245 0.00267 56 23 H 1S 0.00243 -0.05331 0.00987 -0.01139 0.01291 56 V Eigenvalues -- 0.24136 1 1 C 1S 0.29455 2 1PX 0.07500 3 1PY -0.19680 4 1PZ 0.07893 5 2 C 1S 0.08202 6 1PX -0.15341 7 1PY 0.07323 8 1PZ -0.19047 9 3 C 1S 0.02024 10 1PX -0.10584 11 1PY 0.06515 12 1PZ -0.17361 13 4 C 1S 0.28592 14 1PX 0.04880 15 1PY 0.15439 16 1PZ 0.07291 17 5 H 1S -0.22219 18 6 H 1S -0.29852 19 7 H 1S -0.20681 20 8 H 1S -0.25171 21 9 C 1S -0.24382 22 1PX -0.02672 23 1PY 0.16124 24 1PZ 0.00505 25 10 H 1S 0.19792 26 11 C 1S -0.23899 27 1PX 0.06304 28 1PY -0.22750 29 1PZ 0.12086 30 12 H 1S 0.35552 31 13 H 1S -0.04061 32 14 H 1S -0.00774 33 15 C 1S 0.00887 34 1PX 0.00554 35 1PY 0.00456 36 1PZ 0.00651 37 16 H 1S -0.00792 38 17 C 1S 0.00874 39 1PX 0.00678 40 1PY -0.00718 41 1PZ 0.00368 42 18 H 1S -0.00709 43 19 O 1S -0.00187 44 1PX -0.00459 45 1PY -0.00790 46 1PZ 0.01481 47 20 O 1S -0.00201 48 1PX -0.00232 49 1PY 0.00434 50 1PZ 0.01360 51 21 C 1S -0.02069 52 1PX -0.01308 53 1PY 0.00252 54 1PZ -0.02977 55 22 H 1S 0.01226 56 23 H 1S 0.05759 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08450 2 1PX 0.01936 1.13457 3 1PY -0.02757 -0.01841 1.00516 4 1PZ 0.04007 -0.03611 -0.02877 1.03122 5 2 C 1S 0.23152 -0.16346 -0.11648 -0.44418 1.11850 6 1PX 0.16778 0.02943 -0.04902 -0.30391 0.02437 7 1PY 0.16005 -0.07418 0.02791 -0.24784 -0.05446 8 1PZ 0.36123 -0.25883 -0.19628 -0.51729 -0.01227 9 3 C 1S 0.00242 0.00404 -0.00249 0.00313 -0.03278 10 1PX 0.00169 0.01812 0.00728 -0.00624 -0.02312 11 1PY 0.00627 -0.00225 0.01431 0.01349 0.02776 12 1PZ 0.00182 -0.01168 -0.02282 0.01667 0.00841 13 4 C 1S 0.20151 0.01570 0.44023 0.01707 0.00237 14 1PX -0.02697 0.06326 -0.04275 0.00522 0.00501 15 1PY -0.43444 -0.03646 -0.73501 -0.06336 0.00155 16 1PZ -0.06646 0.00345 -0.09492 0.07867 0.00326 17 5 H 1S 0.50510 -0.53166 -0.28882 0.58130 -0.00203 18 6 H 1S 0.50648 0.76523 -0.32666 0.12190 -0.00532 19 7 H 1S -0.00420 0.01103 -0.00346 -0.00032 0.01424 20 8 H 1S -0.00721 -0.00680 -0.00939 0.00656 0.02540 21 9 C 1S -0.00005 0.01203 -0.00310 0.00591 0.31003 22 1PX -0.00292 -0.02609 -0.00138 0.05432 0.33601 23 1PY -0.00195 -0.01733 0.00484 -0.00689 -0.27901 24 1PZ -0.01418 0.03900 0.01535 -0.00660 0.26481 25 10 H 1S 0.04241 -0.02620 -0.01635 -0.07271 -0.02044 26 11 C 1S -0.02171 0.00524 -0.01134 0.01920 0.00155 27 1PX -0.00787 -0.01304 -0.04103 -0.02169 -0.00065 28 1PY 0.01416 -0.00501 -0.00471 -0.02501 0.00353 29 1PZ -0.00727 0.00818 0.01375 0.01704 -0.00487 30 12 H 1S 0.00845 0.00005 0.00391 -0.00637 0.03694 31 13 H 1S 0.03346 0.00103 0.06273 0.00313 0.01466 32 14 H 1S -0.02169 0.00798 0.00218 0.02846 0.56720 33 15 C 1S -0.00826 0.00109 -0.00291 0.00783 -0.00279 34 1PX 0.01684 -0.00727 0.00764 -0.02630 0.01418 35 1PY -0.00034 -0.00220 -0.00256 0.00312 -0.00161 36 1PZ -0.01685 0.00632 -0.00129 0.02415 -0.01479 37 16 H 1S 0.00462 -0.00056 0.00160 -0.00355 0.00755 38 17 C 1S -0.00108 -0.00146 0.00019 -0.00708 0.00345 39 1PX 0.00649 0.02086 -0.00011 -0.00171 -0.05136 40 1PY -0.00064 0.00119 0.00350 0.00267 -0.00888 41 1PZ 0.00116 -0.00008 0.00124 -0.00931 0.05586 42 18 H 1S -0.00297 -0.00252 0.00156 0.00624 0.00731 43 19 O 1S -0.00798 -0.01162 0.00395 0.00100 -0.00126 44 1PX 0.01626 0.01010 -0.00778 -0.00075 0.01603 45 1PY -0.00468 -0.00798 0.00261 0.00462 0.00245 46 1PZ -0.01397 -0.01114 0.01026 -0.00685 -0.01650 47 20 O 1S 0.00037 -0.00002 -0.00025 -0.00050 -0.00013 48 1PX -0.00340 0.00531 -0.00055 0.00792 -0.00345 49 1PY 0.00017 0.00160 0.00065 0.00233 -0.00009 50 1PZ 0.00747 0.00164 0.00191 -0.00898 0.00168 51 21 C 1S -0.00802 -0.01029 0.00335 -0.00231 0.00020 52 1PX 0.00013 -0.00395 -0.00063 0.00230 -0.00023 53 1PY -0.00230 -0.00522 0.00071 0.00394 -0.00028 54 1PZ -0.01223 -0.02083 0.00895 -0.00299 -0.00016 55 22 H 1S 0.00330 0.00475 0.00009 -0.00048 -0.00152 56 23 H 1S -0.00223 0.00357 0.00080 0.00119 0.00111 6 7 8 9 10 6 1PX 0.96233 7 1PY -0.00748 1.04770 8 1PZ 0.00277 0.01273 0.97508 9 3 C 1S -0.03715 -0.02843 0.01030 1.11997 10 1PX -0.20043 -0.06088 0.11163 0.03263 0.94614 11 1PY 0.07346 0.02991 -0.03413 0.05219 0.02111 12 1PZ 0.12896 0.04406 -0.12346 -0.00295 0.01586 13 4 C 1S 0.00011 -0.00674 0.00117 0.22949 0.12479 14 1PX 0.01729 0.00223 -0.00610 -0.11364 0.06880 15 1PY -0.00361 0.01381 0.02217 0.21070 0.07838 16 1PZ -0.00966 -0.01375 0.01766 -0.42201 -0.22954 17 5 H 1S -0.04096 -0.01313 0.02354 0.01666 -0.01861 18 6 H 1S 0.01846 -0.00181 -0.00771 0.02259 0.02150 19 7 H 1S -0.01920 -0.00102 0.04619 -0.00263 -0.04124 20 8 H 1S 0.02389 0.01703 0.02388 -0.00602 0.01537 21 9 C 1S -0.31293 0.29289 -0.25661 0.00143 0.00399 22 1PX 0.32353 0.37898 -0.53734 -0.00069 -0.00410 23 1PY 0.32887 -0.11333 0.19572 -0.00176 0.02217 24 1PZ -0.63388 0.13670 0.14044 -0.00513 0.02611 25 10 H 1S 0.00732 -0.01649 0.00838 0.03590 -0.05786 26 11 C 1S 0.00408 -0.00730 -0.00301 0.30556 -0.35815 27 1PX -0.00849 0.01221 0.01511 0.38766 0.19605 28 1PY -0.02354 0.01001 -0.00592 0.17214 -0.26081 29 1PZ 0.02839 0.01015 -0.01111 0.28351 -0.70030 30 12 H 1S -0.05290 0.02611 -0.01975 -0.02019 0.00954 31 13 H 1S 0.01483 0.01060 -0.00489 0.56570 0.16809 32 14 H 1S 0.07121 -0.78668 -0.14357 0.01436 0.01024 33 15 C 1S 0.00267 -0.00402 -0.00358 0.01615 0.08900 34 1PX 0.00119 -0.00154 0.00199 -0.07622 -0.20738 35 1PY 0.01155 0.00614 -0.00801 0.00814 0.04155 36 1PZ -0.01309 -0.00342 0.00470 0.07797 0.20222 37 16 H 1S 0.03228 0.01274 -0.01824 0.00195 0.00848 38 17 C 1S 0.05633 0.02924 -0.02368 -0.00242 0.00039 39 1PX -0.19476 -0.07986 0.11959 0.01822 -0.00190 40 1PY -0.05086 -0.01267 0.02334 0.00422 -0.01031 41 1PZ 0.18606 0.05812 -0.10012 -0.01995 -0.01211 42 18 H 1S 0.01514 -0.00283 -0.02044 0.00732 0.02308 43 19 O 1S -0.00089 0.00274 -0.00287 0.00028 0.00190 44 1PX 0.03971 0.01165 -0.01977 -0.00359 -0.00339 45 1PY 0.00243 0.00291 -0.00883 0.00006 0.00604 46 1PZ -0.05707 -0.02141 0.03674 0.00126 -0.01197 47 20 O 1S 0.00150 0.00077 -0.00072 -0.00254 -0.00216 48 1PX -0.01104 -0.00606 0.00809 0.02039 0.03123 49 1PY -0.00387 -0.00258 0.00222 0.00040 0.00853 50 1PZ -0.00540 -0.00405 0.00291 -0.02056 -0.04581 51 21 C 1S 0.00465 0.00167 -0.00168 0.00110 0.00659 52 1PX -0.00377 -0.00114 0.00095 -0.00133 -0.00566 53 1PY -0.00312 0.00039 -0.00165 0.00219 0.00830 54 1PZ -0.00579 -0.00116 0.00235 -0.00092 -0.00650 55 22 H 1S -0.00528 -0.00112 0.00266 -0.00204 -0.00515 56 23 H 1S 0.00620 0.00301 -0.00505 0.00129 0.00573 11 12 13 14 15 11 1PY 1.04438 12 1PZ -0.00163 0.96229 13 4 C 1S -0.24134 0.33093 1.08600 14 1PX 0.08528 -0.17630 0.01809 1.14125 15 1PY -0.09572 0.30922 0.01767 0.00638 0.99432 16 1PZ 0.37139 -0.43901 0.04414 -0.02429 0.02566 17 5 H 1S -0.00776 0.05206 -0.00589 0.01041 0.00260 18 6 H 1S -0.02204 0.01311 -0.00581 -0.00739 0.00904 19 7 H 1S 0.01428 0.02559 0.50434 -0.55233 0.23100 20 8 H 1S 0.00175 -0.00557 0.50828 0.77887 0.21676 21 9 C 1S 0.00694 -0.00144 -0.02235 0.00493 0.00846 22 1PX -0.01236 0.01063 -0.00866 -0.00647 0.04369 23 1PY 0.00786 0.00572 -0.01033 0.00271 -0.01476 24 1PZ -0.01058 -0.00803 -0.01130 0.00533 -0.01717 25 10 H 1S -0.01376 -0.02233 0.00860 0.00034 -0.00268 26 11 C 1S -0.18986 -0.29259 -0.00073 0.01280 -0.00019 27 1PX -0.31415 -0.61147 -0.00155 -0.02095 -0.00528 28 1PY 0.03116 -0.13424 0.00401 0.01523 0.00581 29 1PZ -0.06267 0.09490 -0.01469 0.03594 -0.01765 30 12 H 1S 0.01312 0.01084 0.04148 -0.01852 0.03208 31 13 H 1S 0.78562 0.01187 -0.02172 0.00522 -0.00836 32 14 H 1S -0.01026 -0.00457 0.03350 -0.00496 -0.06308 33 15 C 1S -0.04371 -0.05295 -0.00181 -0.00342 0.00266 34 1PX 0.09013 0.15511 0.00752 0.01936 -0.00011 35 1PY -0.00655 -0.02356 0.00108 -0.00367 0.00421 36 1PZ -0.06470 -0.11592 -0.00087 0.00120 -0.00057 37 16 H 1S 0.00529 -0.01529 -0.00072 -0.00299 -0.00087 38 17 C 1S 0.00603 0.00029 -0.00753 0.00094 -0.00051 39 1PX 0.00717 0.00445 0.01924 -0.00596 0.00206 40 1PY 0.00882 0.00964 0.00225 0.00169 -0.00067 41 1PZ -0.00006 0.00604 -0.02027 0.00545 -0.00769 42 18 H 1S -0.01053 -0.01438 0.00405 0.00021 -0.00058 43 19 O 1S -0.00077 -0.00134 0.00030 -0.00011 0.00035 44 1PX 0.00292 0.00590 -0.00448 0.00379 -0.00246 45 1PY -0.00457 -0.00532 -0.00133 -0.00155 0.00137 46 1PZ 0.00820 0.00885 0.00847 0.00212 0.00157 47 20 O 1S -0.00382 -0.00425 -0.00747 -0.01046 -0.00277 48 1PX -0.00839 -0.01690 0.01602 0.00919 0.00626 49 1PY -0.00111 0.00369 0.00680 0.00910 0.00436 50 1PZ 0.01989 0.03849 -0.01158 -0.00869 -0.00453 51 21 C 1S -0.00214 -0.00292 -0.00931 -0.01280 -0.00232 52 1PX 0.00146 0.00224 0.00048 -0.00295 0.00079 53 1PY 0.00049 -0.00010 0.00453 0.00875 0.00232 54 1PZ 0.00120 0.00374 -0.01311 -0.02185 -0.00645 55 22 H 1S 0.00091 0.00275 0.00428 0.00634 0.00020 56 23 H 1S -0.00312 -0.00588 -0.00260 0.00424 -0.00198 16 17 18 19 20 16 1PZ 1.03790 17 5 H 1S 0.00198 0.86197 18 6 H 1S 0.00747 0.02090 0.85498 19 7 H 1S 0.58884 -0.03072 0.04467 0.86127 20 8 H 1S 0.23155 0.03797 -0.02538 0.02014 0.85714 21 9 C 1S 0.02083 0.00593 0.03479 0.00464 0.00558 22 1PX -0.01067 0.08653 -0.01838 -0.00258 0.00336 23 1PY 0.02280 0.00158 -0.03289 0.00209 0.00222 24 1PZ 0.01818 -0.05791 0.06189 0.00701 -0.00105 25 10 H 1S -0.00736 -0.00189 -0.00849 0.00083 0.00794 26 11 C 1S 0.00570 0.00511 0.00457 0.00196 0.03632 27 1PX 0.05471 -0.00362 0.00422 0.07917 -0.00347 28 1PY 0.00099 -0.00276 -0.00216 -0.00628 0.02380 29 1PZ -0.00926 0.00722 -0.00342 -0.06026 0.06165 30 12 H 1S -0.06853 0.00191 0.00746 -0.00062 -0.00898 31 13 H 1S 0.02936 -0.00474 -0.00666 0.00636 -0.00668 32 14 H 1S -0.00796 0.00511 -0.00603 -0.00346 -0.00775 33 15 C 1S -0.00552 0.00641 0.00051 0.01171 0.00053 34 1PX -0.00667 -0.01111 0.00266 -0.03288 0.02001 35 1PY -0.00041 0.00045 -0.00290 0.00176 0.00034 36 1PZ -0.00575 0.01062 -0.00162 0.02521 -0.00504 37 16 H 1S 0.00460 0.00164 -0.00071 0.00171 0.00466 38 17 C 1S 0.00728 0.00743 0.00334 0.00508 0.00126 39 1PX -0.03579 -0.03032 0.02101 -0.01222 0.00108 40 1PY -0.00633 -0.00348 -0.00228 -0.00198 0.00258 41 1PZ 0.03238 0.02403 -0.00555 0.01221 0.00036 42 18 H 1S -0.00366 0.00365 0.00339 0.00074 -0.00012 43 19 O 1S -0.00036 0.00401 0.00350 -0.00060 0.00092 44 1PX 0.01112 -0.00577 -0.02069 0.00099 -0.00013 45 1PY -0.00057 0.00745 -0.01385 0.00182 -0.00030 46 1PZ -0.01408 -0.00312 0.03417 -0.00650 0.00209 47 20 O 1S 0.00050 -0.00066 0.00094 0.00404 0.00290 48 1PX -0.00216 0.00017 0.00026 -0.00726 -0.01650 49 1PY -0.00268 -0.00020 -0.00037 -0.00649 0.00624 50 1PZ -0.01028 -0.00496 0.00212 -0.00342 0.03107 51 21 C 1S -0.00419 0.00195 0.00524 0.00281 0.00472 52 1PX 0.00307 0.00017 -0.01208 -0.00047 -0.01228 53 1PY -0.00284 0.00344 -0.01127 -0.00323 0.01018 54 1PZ -0.00716 0.00181 0.00322 0.00143 0.00629 55 22 H 1S -0.00013 -0.00144 0.00324 -0.00189 0.00309 56 23 H 1S 0.00144 0.00151 0.02406 0.00150 0.02872 21 22 23 24 25 21 9 C 1S 1.10195 22 1PX -0.05034 1.02689 23 1PY -0.02661 0.02188 0.99212 24 1PZ -0.04056 -0.00574 0.01410 1.06786 25 10 H 1S 0.57282 -0.43169 -0.30117 -0.59903 0.85931 26 11 C 1S 0.27294 0.01017 0.47562 0.06760 -0.01617 27 1PX -0.05673 0.28927 -0.08708 -0.17974 0.00702 28 1PY -0.47651 -0.02068 -0.65274 -0.08225 0.02049 29 1PZ -0.01741 -0.17553 -0.04745 0.23067 -0.00257 30 12 H 1S -0.01603 0.00489 -0.01927 -0.00718 -0.01326 31 13 H 1S 0.04702 0.00101 0.06987 0.01253 -0.01275 32 14 H 1S -0.01952 -0.02363 0.01055 -0.00705 -0.01464 33 15 C 1S -0.00532 -0.03492 -0.00453 0.02461 0.00323 34 1PX 0.00868 0.10937 0.00821 -0.07986 -0.00479 35 1PY -0.00047 -0.01183 -0.00175 0.00909 -0.00108 36 1PZ -0.00897 -0.11128 -0.01180 0.08051 0.00238 37 16 H 1S 0.00073 0.00889 0.00066 -0.00706 0.00285 38 17 C 1S -0.00799 -0.01657 0.00083 0.01538 0.00209 39 1PX -0.00201 -0.01122 0.00064 0.00525 -0.01260 40 1PY 0.00650 0.02170 0.00160 -0.01471 -0.00030 41 1PZ -0.00068 0.01470 -0.00257 -0.01740 0.01203 42 18 H 1S 0.00365 -0.02322 -0.00638 0.01538 0.00845 43 19 O 1S 0.00290 0.00375 -0.00067 -0.00049 0.00020 44 1PX -0.00549 0.01153 0.00178 -0.01347 0.00236 45 1PY 0.00374 0.00324 -0.00168 -0.00012 0.00053 46 1PZ -0.00314 -0.00987 0.00151 0.00619 -0.00365 47 20 O 1S -0.00016 0.00209 0.00070 -0.00190 0.00046 48 1PX -0.00370 -0.03776 -0.00361 0.02716 -0.00041 49 1PY -0.00082 -0.00816 -0.00121 0.00604 -0.00006 50 1PZ 0.00023 0.03359 0.00131 -0.02546 -0.00092 51 21 C 1S -0.00141 -0.00523 0.00105 0.00257 0.00013 52 1PX 0.00143 0.00603 -0.00066 -0.00375 0.00014 53 1PY 0.00264 -0.00009 -0.00125 0.00249 -0.00046 54 1PZ 0.00030 0.00716 0.00032 -0.00592 0.00007 55 22 H 1S 0.00152 0.00476 -0.00017 -0.00215 -0.00034 56 23 H 1S 0.00035 -0.00284 -0.00055 0.00251 0.00051 26 27 28 29 30 26 11 C 1S 1.10308 27 1PX -0.04798 1.02908 28 1PY 0.04183 -0.02583 1.00885 29 1PZ -0.03099 -0.02292 -0.02147 1.07775 30 12 H 1S 0.57414 -0.37814 0.45983 -0.52893 0.85727 31 13 H 1S -0.01930 -0.03027 -0.00585 -0.00469 -0.01438 32 14 H 1S 0.04732 -0.01326 -0.07075 0.00356 -0.01261 33 15 C 1S -0.00919 -0.02136 -0.00080 0.01849 0.00338 34 1PX -0.00352 -0.01045 -0.00045 0.00396 -0.01329 35 1PY -0.00624 -0.02243 0.00078 0.01679 -0.00116 36 1PZ -0.00348 0.00269 0.00205 -0.01090 0.01146 37 16 H 1S 0.00314 -0.03863 0.00916 0.02995 0.00865 38 17 C 1S -0.00503 -0.03061 0.00474 0.02315 0.00292 39 1PX 0.00895 0.14109 -0.01277 -0.10894 -0.00509 40 1PY 0.00183 0.02676 -0.00464 -0.02173 0.00061 41 1PZ -0.00903 -0.14478 0.01748 0.11216 0.00351 42 18 H 1S 0.00021 0.00691 -0.00110 -0.00610 0.00263 43 19 O 1S -0.00013 0.00150 -0.00119 -0.00188 0.00019 44 1PX -0.00430 -0.04926 0.00581 0.03706 0.00070 45 1PY 0.00112 0.00205 -0.00143 -0.00134 -0.00003 46 1PZ 0.00021 0.05102 -0.00406 -0.04057 -0.00157 47 20 O 1S 0.00440 0.00504 0.00134 0.00095 0.00029 48 1PX -0.00948 0.01495 -0.00461 -0.02254 0.00181 49 1PY -0.00416 -0.00284 -0.00228 -0.00218 0.00005 50 1PZ -0.00405 -0.01422 -0.00049 0.00887 -0.00331 51 21 C 1S -0.00174 -0.00603 -0.00079 0.00240 0.00033 52 1PX 0.00179 0.00596 0.00055 -0.00293 -0.00004 53 1PY -0.00369 -0.00344 -0.00219 -0.00199 0.00025 54 1PZ 0.00009 0.00679 -0.00058 -0.00593 0.00004 55 22 H 1S 0.00215 0.00654 0.00005 -0.00265 -0.00045 56 23 H 1S 0.00050 -0.00465 0.00071 0.00436 0.00048 31 32 33 34 35 31 13 H 1S 0.86922 32 14 H 1S 0.00921 0.86913 33 15 C 1S -0.00281 0.00583 1.12876 34 1PX 0.00332 0.00581 -0.11513 0.91067 35 1PY 0.00412 -0.00746 0.03959 -0.07141 0.99228 36 1PZ 0.01113 -0.00529 -0.07297 -0.13247 -0.06011 37 16 H 1S 0.01249 -0.00135 0.61887 -0.22460 0.57083 38 17 C 1S 0.00825 -0.00406 0.33648 -0.06033 -0.50437 39 1PX 0.01466 0.00458 -0.07369 0.48375 -0.01177 40 1PY 0.01266 -0.00122 0.48995 0.02768 -0.58353 41 1PZ -0.01254 0.00521 0.11361 -0.33172 -0.01974 42 18 H 1S -0.00046 0.01581 -0.04328 -0.00662 0.03608 43 19 O 1S 0.00010 0.00033 0.01807 -0.02946 -0.02924 44 1PX -0.00258 -0.00116 0.01226 -0.13601 -0.02746 45 1PY -0.00184 -0.00188 -0.06535 -0.01918 0.04475 46 1PZ 0.00768 0.00324 -0.04040 0.09325 -0.03622 47 20 O 1S -0.00021 -0.00018 0.08603 0.22533 0.07421 48 1PX 0.00202 0.00021 -0.32336 -0.33116 -0.17758 49 1PY 0.00408 0.00090 -0.13348 -0.21761 0.06214 50 1PZ 0.00340 0.00371 -0.22550 -0.45984 -0.11887 51 21 C 1S -0.00019 -0.00040 0.02071 0.02406 0.04549 52 1PX 0.00040 0.00064 -0.00117 0.00923 -0.02543 53 1PY 0.00160 -0.00022 0.04235 -0.05098 -0.00709 54 1PZ 0.00117 0.00115 0.00009 0.01092 -0.02184 55 22 H 1S 0.00019 0.00021 0.02598 0.04466 0.00592 56 23 H 1S -0.00074 -0.00051 0.02742 0.02954 0.00557 36 37 38 39 40 36 1PZ 0.96562 37 16 H 1S -0.42026 0.81564 38 17 C 1S -0.02276 -0.04287 1.12635 39 1PX -0.32374 0.00594 -0.10065 0.92518 40 1PY -0.17271 -0.02462 -0.01222 0.10454 0.96434 41 1PZ 0.47344 -0.04807 -0.09713 -0.10823 0.06064 42 18 H 1S -0.02793 0.02138 0.62323 -0.30533 -0.47863 43 19 O 1S -0.02903 0.02385 0.08920 0.21853 -0.12332 44 1PX 0.07626 -0.05687 -0.31413 -0.27991 0.28017 45 1PY -0.00462 0.04873 0.19706 0.31330 -0.03590 46 1PZ -0.14963 -0.01062 -0.20183 -0.41289 0.17634 47 20 O 1S 0.18466 -0.01008 0.01742 -0.02716 0.03497 48 1PX -0.47681 0.00986 0.00562 -0.13076 0.02231 49 1PY -0.17903 0.03853 0.06943 0.00383 0.02665 50 1PZ -0.14265 0.02505 -0.01393 0.08865 0.06274 51 21 C 1S 0.03771 0.04653 0.01997 0.02066 -0.05341 52 1PX -0.00238 -0.04681 -0.00289 0.01380 0.02390 53 1PY -0.05566 0.07873 -0.04153 0.04212 -0.02550 54 1PZ -0.01660 -0.02811 -0.00716 0.02339 0.01944 55 22 H 1S 0.02387 0.00101 0.02769 0.04083 -0.01217 56 23 H 1S 0.03312 -0.00511 0.02640 0.03164 -0.01422 41 42 43 44 45 41 1PZ 0.98841 42 18 H 1S -0.47569 0.81238 43 19 O 1S 0.17094 -0.00979 1.85778 44 1PX -0.43375 0.00947 0.06958 1.48973 45 1PY 0.23641 -0.04280 -0.25986 -0.00112 1.40389 46 1PZ -0.06743 0.01392 0.02795 -0.31962 -0.05001 47 20 O 1S -0.02256 0.02407 0.02521 0.03982 -0.00840 48 1PX 0.08458 -0.05430 0.04034 0.00651 0.02972 49 1PY 0.03897 -0.04235 -0.00003 -0.01164 0.16068 50 1PZ -0.13197 -0.02770 0.03642 -0.03647 0.04085 51 21 C 1S 0.02915 0.04814 0.06074 0.17208 0.31997 52 1PX 0.00507 -0.05262 -0.12703 -0.08981 -0.39978 53 1PY 0.05794 -0.07027 -0.22369 -0.30959 -0.38007 54 1PZ -0.00335 -0.04502 -0.11666 -0.17841 -0.34993 55 22 H 1S 0.02320 -0.00020 0.00071 -0.04898 -0.04759 56 23 H 1S 0.02966 -0.00407 0.00116 0.04921 -0.03730 46 47 48 49 50 46 1PZ 1.66288 47 20 O 1S 0.03539 1.85911 48 1PX -0.03788 0.08244 1.48934 49 1PY -0.01155 0.24579 0.05726 1.38546 50 1PZ 0.02028 0.07245 -0.31516 0.01589 1.69234 51 21 C 1S 0.15662 0.06171 0.15342 -0.35583 0.09120 52 1PX -0.18025 -0.11419 -0.04752 0.40544 -0.08728 53 1PY -0.29966 0.25028 0.31613 -0.53207 0.21803 54 1PZ -0.05855 -0.07007 -0.09791 0.26779 0.05543 55 22 H 1S 0.05991 0.00085 -0.04701 0.03760 0.06927 56 23 H 1S -0.06929 0.00204 0.05325 0.04723 -0.06420 51 52 53 54 55 51 21 C 1S 1.12635 52 1PX 0.10938 0.96141 53 1PY -0.01135 0.00173 0.69495 54 1PZ 0.08311 -0.10445 -0.02964 1.01075 55 22 H 1S 0.55958 0.74290 0.00826 -0.30327 0.87208 56 23 H 1S 0.56145 -0.11369 -0.07606 0.78880 -0.05670 56 56 23 H 1S 0.87512 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08450 2 1PX 0.00000 1.13457 3 1PY 0.00000 0.00000 1.00516 4 1PZ 0.00000 0.00000 0.00000 1.03122 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11850 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 0.96233 7 1PY 0.00000 1.04770 8 1PZ 0.00000 0.00000 0.97508 9 3 C 1S 0.00000 0.00000 0.00000 1.11997 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94614 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 1.04438 12 1PZ 0.00000 0.96229 13 4 C 1S 0.00000 0.00000 1.08600 14 1PX 0.00000 0.00000 0.00000 1.14125 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99432 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 1.03790 17 5 H 1S 0.00000 0.86197 18 6 H 1S 0.00000 0.00000 0.85498 19 7 H 1S 0.00000 0.00000 0.00000 0.86127 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85714 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 9 C 1S 1.10195 22 1PX 0.00000 1.02689 23 1PY 0.00000 0.00000 0.99212 24 1PZ 0.00000 0.00000 0.00000 1.06786 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85931 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 11 C 1S 1.10308 27 1PX 0.00000 1.02908 28 1PY 0.00000 0.00000 1.00885 29 1PZ 0.00000 0.00000 0.00000 1.07775 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85727 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 0.86922 32 14 H 1S 0.00000 0.86913 33 15 C 1S 0.00000 0.00000 1.12876 34 1PX 0.00000 0.00000 0.00000 0.91067 35 1PY 0.00000 0.00000 0.00000 0.00000 0.99228 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 0.96562 37 16 H 1S 0.00000 0.81564 38 17 C 1S 0.00000 0.00000 1.12635 39 1PX 0.00000 0.00000 0.00000 0.92518 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96434 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 0.98841 42 18 H 1S 0.00000 0.81238 43 19 O 1S 0.00000 0.00000 1.85778 44 1PX 0.00000 0.00000 0.00000 1.48973 45 1PY 0.00000 0.00000 0.00000 0.00000 1.40389 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 1.66288 47 20 O 1S 0.00000 1.85911 48 1PX 0.00000 0.00000 1.48934 49 1PY 0.00000 0.00000 0.00000 1.38546 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.69234 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 1.12635 52 1PX 0.00000 0.96141 53 1PY 0.00000 0.00000 0.69495 54 1PZ 0.00000 0.00000 0.00000 1.01075 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87208 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87512 Gross orbital populations: 1 1 1 C 1S 1.08450 2 1PX 1.13457 3 1PY 1.00516 4 1PZ 1.03122 5 2 C 1S 1.11850 6 1PX 0.96233 7 1PY 1.04770 8 1PZ 0.97508 9 3 C 1S 1.11997 10 1PX 0.94614 11 1PY 1.04438 12 1PZ 0.96229 13 4 C 1S 1.08600 14 1PX 1.14125 15 1PY 0.99432 16 1PZ 1.03790 17 5 H 1S 0.86197 18 6 H 1S 0.85498 19 7 H 1S 0.86127 20 8 H 1S 0.85714 21 9 C 1S 1.10195 22 1PX 1.02689 23 1PY 0.99212 24 1PZ 1.06786 25 10 H 1S 0.85931 26 11 C 1S 1.10308 27 1PX 1.02908 28 1PY 1.00885 29 1PZ 1.07775 30 12 H 1S 0.85727 31 13 H 1S 0.86922 32 14 H 1S 0.86913 33 15 C 1S 1.12876 34 1PX 0.91067 35 1PY 0.99228 36 1PZ 0.96562 37 16 H 1S 0.81564 38 17 C 1S 1.12635 39 1PX 0.92518 40 1PY 0.96434 41 1PZ 0.98841 42 18 H 1S 0.81238 43 19 O 1S 1.85778 44 1PX 1.48973 45 1PY 1.40389 46 1PZ 1.66288 47 20 O 1S 1.85911 48 1PX 1.48934 49 1PY 1.38546 50 1PZ 1.69234 51 21 C 1S 1.12635 52 1PX 0.96141 53 1PY 0.69495 54 1PZ 1.01075 55 22 H 1S 0.87208 56 23 H 1S 0.87512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255445 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.103614 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.072781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259475 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861969 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854980 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857139 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.188815 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859312 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.218756 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857268 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869224 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869126 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.997331 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815639 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.004289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.812381 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 6.414281 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.426240 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.793464 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872076 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875119 Mulliken charges: 1 1 C -0.255445 2 C -0.103614 3 C -0.072781 4 C -0.259475 5 H 0.138031 6 H 0.145020 7 H 0.138725 8 H 0.142861 9 C -0.188815 10 H 0.140688 11 C -0.218756 12 H 0.142732 13 H 0.130776 14 H 0.130874 15 C 0.002669 16 H 0.184361 17 C -0.004289 18 H 0.187619 19 O -0.414281 20 O -0.426240 21 C 0.206536 22 H 0.127924 23 H 0.124881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027606 2 C 0.027260 3 C 0.057994 4 C 0.022112 9 C -0.048127 11 C -0.076023 15 C 0.187030 17 C 0.183330 19 O -0.414281 20 O -0.426240 21 C 0.459340 APT charges: 1 1 C -0.255445 2 C -0.103614 3 C -0.072781 4 C -0.259475 5 H 0.138031 6 H 0.145020 7 H 0.138725 8 H 0.142861 9 C -0.188815 10 H 0.140688 11 C -0.218756 12 H 0.142732 13 H 0.130776 14 H 0.130874 15 C 0.002669 16 H 0.184361 17 C -0.004289 18 H 0.187619 19 O -0.414281 20 O -0.426240 21 C 0.206536 22 H 0.127924 23 H 0.124881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027606 2 C 0.027260 3 C 0.057994 4 C 0.022112 9 C -0.048127 11 C -0.076023 15 C 0.187030 17 C 0.183330 19 O -0.414281 20 O -0.426240 21 C 0.459340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2214 Y= -0.0682 Z= 0.2693 Tot= 0.3552 N-N= 3.827179404815D+02 E-N=-6.890968482742D+02 KE=-3.754870356509D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173512 -1.026361 2 O -1.084028 -1.115793 3 O -1.063515 -0.869177 4 O -0.974009 -0.969206 5 O -0.949970 -0.987078 6 O -0.946666 -0.970433 7 O -0.875204 -0.803337 8 O -0.807386 -0.746088 9 O -0.788734 -0.811371 10 O -0.762392 -0.791494 11 O -0.658445 -0.623855 12 O -0.646595 -0.610626 13 O -0.626340 -0.626132 14 O -0.597036 -0.640300 15 O -0.574945 -0.471161 16 O -0.571278 -0.539666 17 O -0.557847 -0.581430 18 O -0.527477 -0.501151 19 O -0.507878 -0.525797 20 O -0.501986 -0.459384 21 O -0.489129 -0.516317 22 O -0.488750 -0.339967 23 O -0.476109 -0.415334 24 O -0.462634 -0.463143 25 O -0.432829 -0.423227 26 O -0.425918 -0.434162 27 O -0.421908 -0.443979 28 O -0.395268 -0.399845 29 O -0.316212 -0.356663 30 O -0.300879 -0.311875 31 V 0.010538 -0.295882 32 V 0.025042 -0.283203 33 V 0.057505 -0.187545 34 V 0.077354 -0.151891 35 V 0.084028 -0.258993 36 V 0.106877 -0.134149 37 V 0.150258 -0.219353 38 V 0.153158 -0.230066 39 V 0.158279 -0.115754 40 V 0.169673 -0.203156 41 V 0.176730 -0.263348 42 V 0.176996 -0.232187 43 V 0.183178 -0.194154 44 V 0.184087 -0.245732 45 V 0.199174 -0.258557 46 V 0.205080 -0.238415 47 V 0.207592 -0.244277 48 V 0.209561 -0.246627 49 V 0.216717 -0.264799 50 V 0.217313 -0.265611 51 V 0.223340 -0.253089 52 V 0.230542 -0.265567 53 V 0.233901 -0.247281 54 V 0.237746 -0.269233 55 V 0.239899 -0.206776 56 V 0.241360 -0.242407 Total kinetic energy from orbitals=-3.754870356509D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.436 -2.877 81.861 17.936 2.009 46.415 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013489 0.000002404 0.000015067 2 6 0.015648445 0.006320700 0.008838551 3 6 0.020487115 -0.006963631 0.013801188 4 6 -0.000009249 -0.000012554 -0.000005733 5 1 0.000022291 -0.000002404 0.000012522 6 1 0.000000621 -0.000009456 0.000001300 7 1 -0.000020546 0.000013096 0.000009832 8 1 0.000028591 -0.000007053 0.000013534 9 6 0.000033961 0.000050451 -0.000034729 10 1 -0.000003005 -0.000013533 0.000008618 11 6 0.000025685 -0.000129783 -0.000003572 12 1 -0.000010120 0.000047696 0.000033376 13 1 -0.000023100 -0.000035483 0.000006280 14 1 0.000010177 0.000014165 0.000011852 15 6 -0.020482103 0.007120889 -0.013895946 16 1 0.000015429 -0.000001943 0.000026484 17 6 -0.015713330 -0.006352595 -0.008758106 18 1 0.000010419 0.000025071 -0.000029980 19 8 0.000060530 -0.000058385 -0.000084052 20 8 -0.000057266 0.000004365 0.000000566 21 6 -0.000026619 -0.000002895 0.000009992 22 1 -0.000001444 0.000002918 0.000002853 23 1 0.000017006 -0.000012040 0.000020103 ------------------------------------------------------------------- Cartesian Forces: Max 0.020487115 RMS 0.005449338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031814158 RMS 0.005011758 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03399 0.00092 0.00130 0.00422 0.00676 Eigenvalues --- 0.00958 0.01026 0.01191 0.01508 0.01744 Eigenvalues --- 0.01805 0.01929 0.02183 0.02317 0.02487 Eigenvalues --- 0.02662 0.03339 0.03431 0.03851 0.04017 Eigenvalues --- 0.04380 0.04930 0.05304 0.05504 0.05812 Eigenvalues --- 0.06134 0.06616 0.07523 0.07767 0.07899 Eigenvalues --- 0.08883 0.09998 0.10370 0.10650 0.10780 Eigenvalues --- 0.13560 0.14756 0.15911 0.20662 0.22827 Eigenvalues --- 0.22979 0.23955 0.24282 0.24887 0.24957 Eigenvalues --- 0.25142 0.25674 0.26434 0.26575 0.26930 Eigenvalues --- 0.27398 0.28060 0.28568 0.31168 0.32588 Eigenvalues --- 0.33570 0.34711 0.37989 0.39973 0.45799 Eigenvalues --- 0.58230 0.58987 0.67961 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D61 D54 1 0.58004 0.30504 -0.26362 -0.23463 -0.21754 D64 D17 D1 D32 D16 1 0.19229 -0.17158 0.16997 0.14568 -0.14559 RFO step: Lambda0=1.887022370D-02 Lambda=-1.00379104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.04331575 RMS(Int)= 0.00388014 Iteration 2 RMS(Cart)= 0.00433266 RMS(Int)= 0.00168685 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00168679 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00168679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84106 -0.00007 0.00000 0.00101 0.00066 2.84172 R2 2.91028 0.00300 0.00000 0.00241 0.00226 2.91254 R3 2.09907 0.00002 0.00000 -0.00089 -0.00089 2.09818 R4 2.09708 0.00000 0.00000 -0.00180 -0.00180 2.09528 R5 2.57598 0.00008 0.00000 0.02971 0.02968 2.60566 R6 2.05921 0.00001 0.00000 -0.00242 -0.00242 2.05679 R7 2.85040 0.00286 0.00000 0.00971 0.01026 2.86066 R8 2.58742 0.00335 0.00000 0.04092 0.04107 2.62849 R9 2.06326 0.00004 0.00000 -0.00023 -0.00023 2.06303 R10 4.04529 0.03181 0.00000 -0.22998 -0.23197 3.81332 R11 4.33503 0.00643 0.00000 0.04126 0.04157 4.37660 R12 2.09967 -0.00001 0.00000 -0.00268 -0.00268 2.09700 R13 2.09417 0.00220 0.00000 0.00070 0.00109 2.09526 R14 4.29034 0.00469 0.00000 0.00940 0.01056 4.30090 R15 2.05259 -0.00001 0.00000 -0.00010 -0.00010 2.05248 R16 2.71101 0.00345 0.00000 -0.04084 -0.04070 2.67030 R17 2.05017 -0.00005 0.00000 -0.00089 -0.00089 2.04928 R18 2.02920 -0.00486 0.00000 0.00217 0.00330 2.03250 R19 2.59769 -0.00507 0.00000 0.03887 0.04021 2.63791 R20 2.67744 0.00119 0.00000 0.00879 0.00900 2.68644 R21 2.02030 0.00004 0.00000 0.00209 0.00209 2.02239 R22 2.66040 -0.00163 0.00000 -0.00798 -0.00751 2.65288 R23 2.75022 -0.00162 0.00000 -0.00011 -0.00118 2.74903 R24 2.74478 -0.00204 0.00000 -0.00694 -0.00903 2.73576 R25 2.07532 0.00000 0.00000 0.00055 0.00055 2.07587 R26 2.07345 0.00275 0.00000 0.00198 0.00229 2.07574 A1 1.97832 0.00162 0.00000 -0.01199 -0.01354 1.96478 A2 1.87965 -0.00209 0.00000 0.00319 0.00341 1.88306 A3 1.91803 0.00100 0.00000 0.00302 0.00376 1.92178 A4 1.91089 -0.00225 0.00000 0.00019 0.00043 1.91132 A5 1.92854 0.00127 0.00000 0.00414 0.00474 1.93328 A6 1.84282 0.00024 0.00000 0.00243 0.00221 1.84503 A7 2.13489 -0.00138 0.00000 -0.02231 -0.02538 2.10951 A8 2.00010 0.00089 0.00000 0.00654 0.00591 2.00600 A9 2.11777 0.00111 0.00000 -0.00578 -0.00620 2.11157 A10 2.11078 -0.00680 0.00000 -0.04117 -0.04535 2.06542 A11 1.99496 0.00431 0.00000 0.00530 0.00227 1.99724 A12 1.68809 0.00094 0.00000 0.05414 0.05663 1.74472 A13 2.14837 -0.00004 0.00000 0.05653 0.05423 2.20260 A14 2.11581 0.00118 0.00000 -0.01381 -0.01709 2.09872 A15 1.67206 0.01033 0.00000 0.05075 0.05113 1.72319 A16 1.53837 0.00791 0.00000 0.05234 0.05568 1.59405 A17 1.68063 -0.00832 0.00000 0.02835 0.02766 1.70829 A18 1.35424 -0.00388 0.00000 0.01916 0.01974 1.37398 A19 1.97876 0.00334 0.00000 -0.00766 -0.00843 1.97033 A20 1.91068 -0.00678 0.00000 -0.00269 -0.00279 1.90789 A21 1.92934 0.00603 0.00000 0.00340 0.00348 1.93282 A22 1.87188 0.00231 0.00000 0.00973 0.01009 1.88196 A23 1.92304 -0.00591 0.00000 -0.00540 -0.00502 1.91802 A24 1.84436 0.00062 0.00000 0.00359 0.00368 1.84803 A25 2.19400 0.01359 0.00000 -0.04899 -0.04938 2.14462 A26 2.12784 -0.00012 0.00000 -0.01144 -0.01076 2.11709 A27 2.07215 0.00077 0.00000 -0.01008 -0.01146 2.06068 A28 2.06941 -0.00023 0.00000 0.02145 0.02212 2.09153 A29 2.06221 0.00464 0.00000 -0.00642 -0.00766 2.05455 A30 2.13026 -0.00270 0.00000 -0.01666 -0.01604 2.11422 A31 2.07414 -0.00119 0.00000 0.02177 0.02230 2.09644 A32 1.89492 0.01882 0.00000 0.02931 0.02944 1.92436 A33 1.78331 -0.00883 0.00000 0.01065 0.00930 1.79262 A34 2.33392 -0.00431 0.00000 -0.06158 -0.06924 2.26468 A35 1.93590 0.00545 0.00000 -0.01152 -0.02157 1.91433 A36 1.90950 -0.00185 0.00000 -0.01478 -0.01599 1.89351 A37 2.36809 -0.00067 0.00000 -0.04025 -0.04467 2.32342 A38 1.92168 0.00218 0.00000 -0.00126 -0.00217 1.91950 A39 1.95373 -0.00015 0.00000 0.00023 -0.00543 1.94830 A40 1.86674 -0.00047 0.00000 0.00494 0.00580 1.87253 A41 1.86802 0.00076 0.00000 0.00736 0.00873 1.87675 A42 1.85843 -0.00079 0.00000 0.00300 0.00224 1.86067 A43 1.88974 -0.00398 0.00000 -0.00358 -0.00379 1.88595 A44 1.89521 0.00625 0.00000 0.00100 0.00189 1.89710 A45 1.89141 0.00197 0.00000 0.00000 0.00008 1.89149 A46 1.89875 -0.00370 0.00000 0.00189 0.00156 1.90031 A47 2.02354 0.00015 0.00000 -0.00188 -0.00166 2.02187 A48 1.78565 0.00283 0.00000 0.01472 0.01520 1.80084 D1 -0.44197 0.00532 0.00000 -0.10023 -0.09988 -0.54186 D2 2.95921 0.00258 0.00000 -0.00961 -0.00922 2.94999 D3 1.67464 0.00205 0.00000 -0.10537 -0.10553 1.56911 D4 -1.20736 -0.00069 0.00000 -0.01476 -0.01486 -1.22223 D5 -2.60937 0.00171 0.00000 -0.09921 -0.09908 -2.70845 D6 0.79181 -0.00103 0.00000 -0.00860 -0.00841 0.78340 D7 -0.06847 -0.00387 0.00000 -0.00350 -0.00390 -0.07237 D8 2.02074 -0.00349 0.00000 0.00198 0.00146 2.02220 D9 -2.23769 -0.00326 0.00000 0.00672 0.00628 -2.23141 D10 -2.16743 -0.00069 0.00000 0.00023 0.00035 -2.16708 D11 -0.07822 -0.00031 0.00000 0.00570 0.00571 -0.07251 D12 1.94653 -0.00008 0.00000 0.01044 0.01053 1.95706 D13 2.09320 -0.00038 0.00000 -0.00520 -0.00534 2.08786 D14 -2.10077 0.00000 0.00000 0.00027 0.00002 -2.10075 D15 -0.07602 0.00023 0.00000 0.00501 0.00485 -0.07118 D16 -2.82980 -0.00121 0.00000 0.10148 0.10127 -2.72853 D17 0.49206 -0.00393 0.00000 0.09965 0.09961 0.59167 D18 0.03501 0.00164 0.00000 0.00641 0.00663 0.04164 D19 -2.92631 -0.00108 0.00000 0.00458 0.00497 -2.92135 D20 0.56182 -0.00154 0.00000 0.10599 0.10441 0.66622 D21 -1.54940 0.00329 0.00000 0.10741 0.10623 -1.44317 D22 2.73446 0.00431 0.00000 0.10060 0.09895 2.83341 D23 -2.94546 -0.00485 0.00000 -0.03758 -0.03801 -2.98346 D24 1.22651 -0.00002 0.00000 -0.03617 -0.03618 1.19033 D25 -0.77281 0.00100 0.00000 -0.04297 -0.04346 -0.81628 D26 -1.19944 -0.01282 0.00000 0.02105 0.02160 -1.17784 D27 2.97252 -0.00799 0.00000 0.02246 0.02343 2.99595 D28 0.97320 -0.00697 0.00000 0.01566 0.01615 0.98934 D29 -1.36178 -0.00700 0.00000 0.01642 0.01550 -1.34627 D30 2.81019 -0.00217 0.00000 0.01783 0.01733 2.82751 D31 0.81087 -0.00116 0.00000 0.01102 0.01004 0.82091 D32 -0.55986 0.00290 0.00000 -0.11819 -0.11664 -0.67651 D33 2.77871 -0.00140 0.00000 -0.11300 -0.11126 2.66746 D34 2.97273 0.00595 0.00000 0.03194 0.03075 3.00347 D35 0.02812 0.00166 0.00000 0.03713 0.03613 0.06425 D36 1.21030 0.00901 0.00000 -0.03109 -0.03040 1.17991 D37 -1.73430 0.00472 0.00000 -0.02590 -0.02501 -1.75931 D38 1.67644 0.00575 0.00000 -0.02707 -0.02925 1.64719 D39 -1.26817 0.00146 0.00000 -0.02189 -0.02387 -1.29204 D40 1.09288 -0.00421 0.00000 0.00873 0.00730 1.10018 D41 -0.92360 -0.00544 0.00000 0.00862 0.00874 -0.91487 D42 -1.03925 0.00048 0.00000 0.03013 0.02808 -1.01117 D43 -3.05573 -0.00075 0.00000 0.03003 0.02952 -3.02621 D44 3.10807 -0.00116 0.00000 0.02899 0.02774 3.13582 D45 1.09159 -0.00239 0.00000 0.02888 0.02918 1.12077 D46 0.48921 0.00709 0.00000 0.04934 0.04902 0.53824 D47 -1.71158 0.00270 0.00000 0.06071 0.06102 -1.65056 D48 2.55488 0.00254 0.00000 0.04999 0.04967 2.60455 D49 1.17378 0.00600 0.00000 -0.00662 -0.00650 1.16728 D50 0.02208 0.00088 0.00000 0.01644 0.01650 0.03857 D51 2.97316 0.00482 0.00000 0.00710 0.00679 2.97994 D52 -2.94535 -0.00176 0.00000 0.01798 0.01823 -2.92712 D53 0.00573 0.00219 0.00000 0.00865 0.00852 0.01425 D54 1.57039 0.00145 0.00000 0.16172 0.16024 1.73062 D55 -1.90639 0.00714 0.00000 -0.00565 -0.00408 -1.91047 D56 -0.17237 -0.00015 0.00000 -0.02812 -0.02554 -0.19791 D57 2.63404 0.00554 0.00000 -0.19550 -0.18986 2.44418 D58 -2.77988 -0.00030 0.00000 0.18166 0.17787 -2.60201 D59 0.02653 0.00539 0.00000 0.01429 0.01355 0.04008 D60 1.97869 0.01028 0.00000 0.00224 0.00128 1.97997 D61 -2.76393 -0.00344 0.00000 0.14507 0.14631 -2.61762 D62 -0.02715 -0.00599 0.00000 -0.03027 -0.03008 -0.05723 D63 -0.01483 -0.00256 0.00000 0.00745 0.00820 -0.00663 D64 2.87640 0.00145 0.00000 -0.12600 -0.12701 2.74939 D65 -0.00211 -0.00120 0.00000 -0.02559 -0.02634 -0.02845 D66 -2.03273 -0.00112 0.00000 -0.02536 -0.02571 -2.05844 D67 2.03981 -0.00279 0.00000 -0.02130 -0.02237 2.01744 D68 0.01752 0.00432 0.00000 0.03422 0.03479 0.05230 D69 2.04703 0.00025 0.00000 0.03160 0.03157 2.07860 D70 -2.02204 -0.00071 0.00000 0.03051 0.03059 -1.99146 D71 -1.52882 -0.00518 0.00000 -0.03784 -0.03768 -1.56650 D72 0.48710 -0.00474 0.00000 -0.03274 -0.03317 0.45393 D73 2.62322 -0.00495 0.00000 -0.03259 -0.03301 2.59021 Item Value Threshold Converged? Maximum Force 0.031814 0.000450 NO RMS Force 0.005012 0.000300 NO Maximum Displacement 0.214510 0.001800 NO RMS Displacement 0.043693 0.001200 NO Predicted change in Energy= 6.863268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740824 0.907842 1.361568 2 6 0 1.207679 1.346746 0.001150 3 6 0 0.973302 -1.345103 0.198655 4 6 0 0.661378 -0.625693 1.493539 5 1 0 1.453966 1.308211 2.112516 6 1 0 -0.237086 1.373977 1.597761 7 1 0 1.391761 -0.966771 2.256167 8 1 0 -0.335124 -0.936573 1.867301 9 6 0 2.080077 0.570336 -0.731898 10 1 0 2.711514 1.004473 -1.501628 11 6 0 1.979367 -0.834256 -0.614719 12 1 0 2.541195 -1.477691 -1.282797 13 1 0 0.774511 -2.418366 0.219143 14 1 0 1.101050 2.411220 -0.199242 15 6 0 -0.623265 -0.789085 -0.903082 16 1 0 -0.449150 -1.576927 -1.614279 17 6 0 -0.625637 0.594727 -1.086523 18 1 0 -0.316494 1.226249 -1.893336 19 8 0 -1.666573 1.175152 -0.344672 20 8 0 -1.717753 -1.134550 -0.064213 21 6 0 -2.364721 0.096614 0.337659 22 1 0 -3.401043 0.077978 -0.026207 23 1 0 -2.239933 0.226447 1.421229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503771 0.000000 3 C 2.546012 2.709242 0.000000 4 C 1.541252 2.533019 1.513794 0.000000 5 H 1.110311 2.126031 3.306657 2.179751 0.000000 6 H 1.108773 2.153428 3.288759 2.194717 1.768885 7 H 2.176741 3.235946 2.133447 1.109682 2.280362 8 H 2.194378 3.328108 2.159457 1.108765 2.880977 9 C 2.508009 1.378858 2.399955 2.897544 3.004524 10 H 3.477190 2.153372 3.381250 3.978885 3.838714 11 C 2.911117 2.394069 1.390938 2.495064 3.507709 12 H 3.990585 3.377015 2.161150 3.459430 4.524541 13 H 3.517091 3.796212 1.091710 2.202399 4.234844 14 H 2.196824 1.088407 3.779498 3.504520 2.585615 15 C 3.141486 2.954956 2.017921 2.724113 4.219878 16 H 4.055340 3.728613 2.315997 3.434625 5.082802 17 C 2.821065 2.260446 2.823337 3.130903 3.881709 18 H 3.437107 2.434482 3.556944 3.982065 4.380422 19 O 2.962815 2.900063 3.689964 3.470075 3.974071 20 O 3.499831 3.836568 2.712049 2.888908 4.556867 21 C 3.369108 3.799751 3.638718 3.318895 4.381833 22 H 4.446308 4.780255 4.605499 4.394092 5.445982 23 H 3.058230 3.893292 3.780124 3.024728 3.910625 6 7 8 9 10 6 H 0.000000 7 H 2.926729 0.000000 8 H 2.328283 1.770385 0.000000 9 C 3.382660 3.430016 3.854841 0.000000 10 H 4.293831 4.443937 4.939569 1.086127 0.000000 11 C 3.831974 2.933398 3.395255 1.413064 2.168772 12 H 4.914109 3.755862 4.299900 2.170376 2.497606 13 H 4.160022 2.576352 2.478594 3.397252 4.292885 14 H 2.468946 4.186211 4.188186 2.151992 2.503745 15 C 3.328991 3.751366 2.789228 3.030740 3.833517 16 H 4.366922 4.329156 3.541815 3.433121 4.082415 17 C 2.821982 4.204967 3.339813 2.728964 3.387740 18 H 3.495123 4.994582 4.338264 2.742756 3.061283 19 O 2.419919 4.550341 3.335410 3.814857 4.531592 20 O 3.353690 3.883476 2.383611 4.216153 5.124450 21 C 2.783225 4.350013 2.743454 4.596149 5.474974 22 H 3.785169 5.410333 3.743600 5.548251 6.355990 23 H 2.315035 3.912811 2.275937 4.839080 5.802176 11 12 13 14 15 11 C 0.000000 12 H 1.084430 0.000000 13 H 2.157872 2.502373 0.000000 14 H 3.387798 4.286226 4.858660 0.000000 15 C 2.618947 3.260701 2.422339 3.702782 0.000000 16 H 2.729171 3.010298 2.359408 4.506746 1.075553 17 C 3.008428 3.789759 3.569862 2.658639 1.395920 18 H 3.339389 3.981261 4.351561 2.506699 2.266337 19 O 4.171753 5.061914 4.380657 3.034592 2.293150 20 O 3.749924 4.443122 2.817775 4.531707 1.421602 21 C 4.543637 5.401141 4.024171 4.202050 2.314426 22 H 5.488836 6.269714 4.871056 5.073736 3.039204 23 H 4.803401 5.751090 4.186517 4.308285 3.007880 16 17 18 19 20 16 H 0.000000 17 C 2.241820 0.000000 18 H 2.820153 1.070204 0.000000 19 O 3.266184 1.403846 2.055160 0.000000 20 O 2.051282 2.286534 3.298877 2.327230 0.000000 21 C 3.206277 2.302351 3.232436 1.454726 1.447700 22 H 3.738229 3.015655 3.784063 2.076919 2.074882 23 H 3.958961 3.005062 3.960500 2.084991 2.081231 21 22 23 21 C 0.000000 22 H 1.098503 0.000000 23 H 1.098432 1.861529 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 -0.748133 -0.878776 1.374770 2 6 0 -1.203607 -1.347862 0.020580 3 6 0 -0.976527 1.348141 0.161983 4 6 0 -0.672992 0.657419 1.474363 5 1 0 -1.466148 -1.264577 2.128694 6 1 0 0.228936 -1.337473 1.628363 7 1 0 -1.409928 1.013102 2.223902 8 1 0 0.319948 0.978552 1.848936 9 6 0 -2.072026 -0.589385 -0.735602 10 1 0 -2.696613 -1.041405 -1.500613 11 6 0 -1.975231 0.817627 -0.647865 12 1 0 -2.533303 1.445272 -1.333872 13 1 0 -0.780203 2.422053 0.160921 14 1 0 -1.093161 -2.416143 -0.156077 15 6 0 0.629625 0.772288 -0.915363 16 1 0 0.459274 1.544276 -1.644629 17 6 0 0.636373 -0.615134 -1.069007 18 1 0 0.334777 -1.264544 -1.864396 19 8 0 1.672836 -1.177092 -0.306951 20 8 0 1.716908 1.138211 -0.075800 21 6 0 2.363419 -0.082545 0.357346 22 1 0 3.402456 -0.069330 0.001066 23 1 0 2.230610 -0.189373 1.442474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9079496 1.0979182 1.0225545 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5124884098 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009911 0.001916 -0.001317 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480767864354E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499497 -0.000799373 -0.000001659 2 6 -0.005318990 0.005049268 0.002579671 3 6 -0.003746919 -0.000621637 0.005591136 4 6 -0.001143044 -0.000453863 0.001304807 5 1 -0.000136810 0.000050362 0.000277382 6 1 -0.000119111 -0.000295521 -0.000407322 7 1 -0.000053471 -0.000359226 -0.000015587 8 1 0.000444981 0.000371327 -0.000051713 9 6 0.002459512 -0.010330655 -0.004203396 10 1 0.000487811 -0.000232187 0.000167001 11 6 0.005096822 0.007678498 -0.007421835 12 1 0.000730789 0.000235009 0.000265613 13 1 -0.000148351 -0.000536095 0.000454664 14 1 -0.000505293 0.000021475 -0.000303513 15 6 -0.000247717 -0.007607496 0.001052291 16 1 0.000570575 -0.001289157 -0.001786957 17 6 0.002581118 0.008752493 0.000358545 18 1 0.001677650 0.000489839 0.000544472 19 8 -0.000341332 0.000448825 0.000267803 20 8 -0.001266207 -0.001158735 0.000578444 21 6 -0.000565638 0.000409483 0.001109627 22 1 -0.000028292 -0.000036871 0.000109870 23 1 0.000071415 0.000214236 -0.000469344 ------------------------------------------------------------------- Cartesian Forces: Max 0.010330655 RMS 0.002797561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008258366 RMS 0.001650399 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07864 0.00095 0.00132 0.00421 0.00676 Eigenvalues --- 0.00960 0.01075 0.01198 0.01504 0.01744 Eigenvalues --- 0.01800 0.01984 0.02204 0.02325 0.02491 Eigenvalues --- 0.02707 0.03400 0.03451 0.03847 0.04013 Eigenvalues --- 0.04434 0.04930 0.05304 0.05501 0.05795 Eigenvalues --- 0.06105 0.06616 0.07535 0.07704 0.07895 Eigenvalues --- 0.08888 0.10004 0.10345 0.10634 0.10751 Eigenvalues --- 0.13560 0.14739 0.15895 0.20688 0.22850 Eigenvalues --- 0.23008 0.23980 0.24281 0.24891 0.24947 Eigenvalues --- 0.25142 0.25678 0.26443 0.26745 0.26942 Eigenvalues --- 0.27411 0.28056 0.28936 0.31169 0.32593 Eigenvalues --- 0.33578 0.34705 0.37972 0.39949 0.45795 Eigenvalues --- 0.58171 0.58926 0.67879 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D61 D54 1 0.58502 0.28334 -0.24091 -0.22856 -0.20089 D64 D1 D17 D16 R16 1 0.18545 0.16703 -0.16593 -0.14388 0.14386 RFO step: Lambda0=5.644113538D-04 Lambda=-1.36254582D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01352119 RMS(Int)= 0.00016990 Iteration 2 RMS(Cart)= 0.00017654 RMS(Int)= 0.00006285 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84172 0.00132 0.00000 0.00139 0.00139 2.84310 R2 2.91254 -0.00032 0.00000 -0.00057 -0.00060 2.91195 R3 2.09818 0.00012 0.00000 0.00005 0.00005 2.09823 R4 2.09528 -0.00011 0.00000 0.00067 0.00067 2.09595 R5 2.60566 0.00774 0.00000 0.01102 0.01104 2.61670 R6 2.05679 0.00013 0.00000 -0.00077 -0.00077 2.05602 R7 2.86066 0.00008 0.00000 -0.00429 -0.00434 2.85632 R8 2.62849 0.00762 0.00000 0.00756 0.00756 2.63605 R9 2.06303 0.00056 0.00000 0.00104 0.00104 2.06407 R10 3.81332 -0.00347 0.00000 0.06971 0.06970 3.88302 R11 4.37660 0.00072 0.00000 0.04726 0.04726 4.42386 R12 2.09700 0.00006 0.00000 0.00070 0.00070 2.09770 R13 2.09526 -0.00038 0.00000 -0.00216 -0.00216 2.09310 R14 4.30090 -0.00021 0.00000 -0.02451 -0.02451 4.27638 R15 2.05248 0.00007 0.00000 0.00053 0.00053 2.05301 R16 2.67030 -0.00625 0.00000 -0.01208 -0.01205 2.65825 R17 2.04928 0.00008 0.00000 -0.00048 -0.00048 2.04880 R18 2.03250 0.00248 0.00000 0.00390 0.00387 2.03637 R19 2.63791 0.00826 0.00000 0.00844 0.00846 2.64637 R20 2.68644 0.00094 0.00000 -0.00178 -0.00175 2.68469 R21 2.02239 0.00036 0.00000 0.00056 0.00056 2.02295 R22 2.65288 0.00085 0.00000 0.00112 0.00110 2.65399 R23 2.74903 0.00139 0.00000 0.00063 0.00059 2.74963 R24 2.73576 0.00151 0.00000 0.00383 0.00385 2.73961 R25 2.07587 -0.00001 0.00000 -0.00057 -0.00057 2.07530 R26 2.07574 -0.00089 0.00000 -0.00176 -0.00172 2.07402 A1 1.96478 0.00042 0.00000 0.00459 0.00451 1.96930 A2 1.88306 0.00037 0.00000 0.00243 0.00243 1.88549 A3 1.92178 -0.00054 0.00000 -0.00456 -0.00452 1.91727 A4 1.91132 0.00011 0.00000 -0.00025 -0.00024 1.91108 A5 1.93328 -0.00049 0.00000 -0.00278 -0.00275 1.93053 A6 1.84503 0.00014 0.00000 0.00047 0.00047 1.84550 A7 2.10951 -0.00004 0.00000 0.00271 0.00261 2.11212 A8 2.00600 0.00007 0.00000 0.00246 0.00244 2.00845 A9 2.11157 0.00004 0.00000 -0.00023 -0.00024 2.11133 A10 2.06542 0.00223 0.00000 0.01698 0.01686 2.08228 A11 1.99724 -0.00123 0.00000 -0.00356 -0.00366 1.99358 A12 1.74472 -0.00065 0.00000 -0.00635 -0.00627 1.73844 A13 2.20260 -0.00034 0.00000 -0.00812 -0.00815 2.19445 A14 2.09872 -0.00039 0.00000 -0.00026 -0.00042 2.09831 A15 1.72319 -0.00215 0.00000 -0.01972 -0.01970 1.70349 A16 1.59405 -0.00221 0.00000 -0.02723 -0.02709 1.56697 A17 1.70829 0.00166 0.00000 0.00085 0.00090 1.70919 A18 1.37398 0.00113 0.00000 0.01041 0.01038 1.38435 A19 1.97033 -0.00123 0.00000 -0.00290 -0.00292 1.96741 A20 1.90789 0.00165 0.00000 0.00361 0.00358 1.91147 A21 1.93282 -0.00125 0.00000 -0.00059 -0.00050 1.93232 A22 1.88196 -0.00054 0.00000 -0.00202 -0.00196 1.88001 A23 1.91802 0.00168 0.00000 0.00298 0.00287 1.92090 A24 1.84803 -0.00022 0.00000 -0.00098 -0.00097 1.84707 A25 2.14462 -0.00246 0.00000 0.00780 0.00776 2.15238 A26 2.11709 0.00017 0.00000 -0.00401 -0.00403 2.11305 A27 2.06068 0.00021 0.00000 0.00495 0.00490 2.06559 A28 2.09153 -0.00040 0.00000 0.00133 0.00131 2.09284 A29 2.05455 -0.00148 0.00000 -0.00243 -0.00254 2.05201 A30 2.11422 0.00136 0.00000 0.00294 0.00287 2.11709 A31 2.09644 0.00005 0.00000 0.00374 0.00367 2.10011 A32 1.92436 -0.00491 0.00000 -0.02311 -0.02306 1.90130 A33 1.79262 0.00230 0.00000 0.00614 0.00607 1.79869 A34 2.26468 0.00159 0.00000 0.00839 0.00805 2.27273 A35 1.91433 -0.00037 0.00000 0.01057 0.01045 1.92478 A36 1.89351 0.00001 0.00000 0.00179 0.00172 1.89523 A37 2.32342 0.00078 0.00000 0.00159 0.00158 2.32500 A38 1.91950 -0.00169 0.00000 -0.00300 -0.00298 1.91652 A39 1.94830 0.00075 0.00000 0.00307 0.00307 1.95136 A40 1.87253 0.00072 0.00000 0.00131 0.00126 1.87379 A41 1.87675 -0.00030 0.00000 -0.00124 -0.00125 1.87550 A42 1.86067 0.00136 0.00000 0.00075 0.00071 1.86139 A43 1.88595 0.00091 0.00000 0.00136 0.00138 1.88734 A44 1.89710 -0.00223 0.00000 -0.00186 -0.00192 1.89518 A45 1.89149 -0.00068 0.00000 -0.00115 -0.00117 1.89032 A46 1.90031 0.00045 0.00000 0.00033 0.00041 1.90073 A47 2.02187 0.00031 0.00000 0.00060 0.00061 2.02249 A48 1.80084 0.00017 0.00000 0.01833 0.01834 1.81918 D1 -0.54186 -0.00047 0.00000 0.01472 0.01473 -0.52713 D2 2.94999 -0.00071 0.00000 -0.00005 -0.00004 2.94995 D3 1.56911 0.00018 0.00000 0.01893 0.01893 1.58804 D4 -1.22223 -0.00005 0.00000 0.00416 0.00416 -1.21807 D5 -2.70845 0.00027 0.00000 0.01844 0.01844 -2.69001 D6 0.78340 0.00003 0.00000 0.00367 0.00368 0.78707 D7 -0.07237 0.00094 0.00000 0.00682 0.00675 -0.06562 D8 2.02220 0.00060 0.00000 0.00487 0.00484 2.02705 D9 -2.23141 0.00059 0.00000 0.00549 0.00551 -2.22589 D10 -2.16708 0.00012 0.00000 0.00094 0.00090 -2.16619 D11 -0.07251 -0.00022 0.00000 -0.00101 -0.00101 -0.07352 D12 1.95706 -0.00022 0.00000 -0.00039 -0.00034 1.95672 D13 2.08786 0.00017 0.00000 0.00212 0.00207 2.08994 D14 -2.10075 -0.00017 0.00000 0.00018 0.00016 -2.10059 D15 -0.07118 -0.00017 0.00000 0.00080 0.00083 -0.07034 D16 -2.72853 -0.00017 0.00000 -0.00074 -0.00073 -2.72926 D17 0.59167 -0.00002 0.00000 -0.01539 -0.01535 0.57632 D18 0.04164 0.00008 0.00000 0.01550 0.01549 0.05713 D19 -2.92135 0.00024 0.00000 0.00085 0.00087 -2.92048 D20 0.66622 -0.00006 0.00000 -0.02259 -0.02266 0.64357 D21 -1.44317 -0.00098 0.00000 -0.02392 -0.02398 -1.46715 D22 2.83341 -0.00131 0.00000 -0.02320 -0.02326 2.81015 D23 -2.98346 0.00095 0.00000 0.00227 0.00228 -2.98118 D24 1.19033 0.00002 0.00000 0.00094 0.00096 1.19129 D25 -0.81628 -0.00031 0.00000 0.00166 0.00168 -0.81459 D26 -1.17784 0.00215 0.00000 -0.00103 -0.00091 -1.17875 D27 2.99595 0.00122 0.00000 -0.00236 -0.00224 2.99371 D28 0.98934 0.00089 0.00000 -0.00164 -0.00152 0.98783 D29 -1.34627 0.00134 0.00000 0.00939 0.00925 -1.33703 D30 2.82751 0.00042 0.00000 0.00806 0.00793 2.83544 D31 0.82091 0.00009 0.00000 0.00878 0.00865 0.82956 D32 -0.67651 -0.00025 0.00000 0.02377 0.02390 -0.65261 D33 2.66746 0.00020 0.00000 -0.00025 -0.00011 2.66735 D34 3.00347 -0.00113 0.00000 -0.00202 -0.00203 3.00144 D35 0.06425 -0.00068 0.00000 -0.02604 -0.02604 0.03821 D36 1.17991 -0.00161 0.00000 0.00971 0.00957 1.18948 D37 -1.75931 -0.00117 0.00000 -0.01431 -0.01443 -1.77375 D38 1.64719 -0.00117 0.00000 0.00197 0.00195 1.64914 D39 -1.29204 -0.00072 0.00000 -0.02205 -0.02205 -1.31409 D40 1.10018 0.00057 0.00000 -0.00956 -0.00958 1.09060 D41 -0.91487 0.00146 0.00000 -0.00495 -0.00487 -0.91974 D42 -1.01117 -0.00096 0.00000 -0.01979 -0.01989 -1.03106 D43 -3.02621 -0.00006 0.00000 -0.01519 -0.01519 -3.04140 D44 3.13582 -0.00044 0.00000 -0.01460 -0.01467 3.12114 D45 1.12077 0.00046 0.00000 -0.00999 -0.00997 1.11080 D46 0.53824 -0.00197 0.00000 -0.00610 -0.00610 0.53214 D47 -1.65056 -0.00071 0.00000 -0.00411 -0.00406 -1.65462 D48 2.60455 -0.00079 0.00000 -0.00268 -0.00266 2.60188 D49 1.16728 -0.00139 0.00000 -0.00874 -0.00885 1.15844 D50 0.03857 -0.00041 0.00000 -0.00809 -0.00806 0.03051 D51 2.97994 -0.00069 0.00000 0.01559 0.01561 2.99556 D52 -2.92712 -0.00032 0.00000 -0.02194 -0.02194 -2.94905 D53 0.01425 -0.00060 0.00000 0.00174 0.00174 0.01599 D54 1.73062 -0.00131 0.00000 -0.00901 -0.00902 1.72161 D55 -1.91047 -0.00168 0.00000 -0.00425 -0.00424 -1.91471 D56 -0.19791 0.00046 0.00000 0.02250 0.02257 -0.17534 D57 2.44418 0.00009 0.00000 0.02726 0.02735 2.47153 D58 -2.60201 -0.00108 0.00000 -0.01253 -0.01258 -2.61459 D59 0.04008 -0.00146 0.00000 -0.00777 -0.00780 0.03228 D60 1.97997 -0.00286 0.00000 -0.02544 -0.02543 1.95454 D61 -2.61762 -0.00047 0.00000 -0.03038 -0.03036 -2.64798 D62 -0.05723 0.00160 0.00000 -0.00295 -0.00293 -0.06016 D63 -0.00663 0.00075 0.00000 0.01534 0.01536 0.00873 D64 2.74939 0.00064 0.00000 0.01899 0.01902 2.76841 D65 -0.02845 0.00024 0.00000 -0.01664 -0.01669 -0.04514 D66 -2.05844 -0.00011 0.00000 -0.01637 -0.01638 -2.07482 D67 2.01744 0.00036 0.00000 -0.01679 -0.01680 2.00064 D68 0.05230 -0.00108 0.00000 0.01206 0.01206 0.06436 D69 2.07860 0.00035 0.00000 0.01346 0.01346 2.09206 D70 -1.99146 0.00059 0.00000 0.01366 0.01371 -1.97774 D71 -1.56650 0.00091 0.00000 0.01508 0.01510 -1.55140 D72 0.45393 0.00155 0.00000 0.01515 0.01513 0.46907 D73 2.59021 0.00124 0.00000 0.01432 0.01435 2.60457 Item Value Threshold Converged? Maximum Force 0.008258 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.059429 0.001800 NO RMS Displacement 0.013527 0.001200 NO Predicted change in Energy=-4.084192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738619 0.907754 1.357649 2 6 0 1.206597 1.344888 -0.003763 3 6 0 0.988534 -1.347745 0.213593 4 6 0 0.663003 -0.624693 1.500393 5 1 0 1.444738 1.315730 2.111173 6 1 0 -0.243729 1.369968 1.584609 7 1 0 1.388408 -0.961742 2.270073 8 1 0 -0.334388 -0.935105 1.868743 9 6 0 2.073713 0.560865 -0.745926 10 1 0 2.703952 0.996710 -1.516067 11 6 0 1.980180 -0.837428 -0.624304 12 1 0 2.545771 -1.483561 -1.286164 13 1 0 0.790360 -2.421540 0.240420 14 1 0 1.097047 2.407571 -0.209779 15 6 0 -0.635144 -0.787936 -0.914460 16 1 0 -0.439561 -1.571588 -1.627808 17 6 0 -0.620471 0.603389 -1.072929 18 1 0 -0.291492 1.247817 -1.861887 19 8 0 -1.666034 1.177860 -0.331845 20 8 0 -1.736301 -1.138001 -0.087880 21 6 0 -2.369751 0.094585 0.337812 22 1 0 -3.408421 0.089693 -0.018825 23 1 0 -2.235785 0.207464 1.421264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504504 0.000000 3 C 2.541377 2.710179 0.000000 4 C 1.540936 2.537169 1.511499 0.000000 5 H 1.110336 2.128501 3.301974 2.179312 0.000000 6 H 1.109126 2.151046 3.283919 2.192699 1.769500 7 H 2.179394 3.244061 2.130260 1.110055 2.283704 8 H 2.192872 3.328555 2.158684 1.107622 2.879291 9 C 2.515519 1.384698 2.396056 2.905443 3.021333 10 H 3.482627 2.156470 3.380954 3.986659 3.852826 11 C 2.918093 2.397083 1.394939 2.508893 3.522162 12 H 3.996740 3.382021 2.166264 3.470932 4.537643 13 H 3.512133 3.797218 1.092258 2.198275 4.230262 14 H 2.198808 1.087998 3.780664 3.508234 2.588402 15 C 3.150408 2.961472 2.054805 2.746516 4.231522 16 H 4.055638 3.721987 2.341008 3.449333 5.085977 17 C 2.801334 2.243014 2.837422 3.126896 3.861479 18 H 3.397379 2.388789 3.561324 3.965133 4.336394 19 O 2.951222 2.896126 3.704446 3.468532 3.957809 20 O 3.521349 3.851293 2.749473 2.922800 4.579917 21 C 3.370946 3.803971 3.657025 3.326643 4.380220 22 H 4.445430 4.782690 4.631788 4.403960 5.439964 23 H 3.056392 3.895437 3.778012 3.016905 3.905186 6 7 8 9 10 6 H 0.000000 7 H 2.927560 0.000000 8 H 2.324288 1.769124 0.000000 9 C 3.384757 3.447351 3.856601 0.000000 10 H 4.294454 4.461059 4.941695 1.086406 0.000000 11 C 3.833753 2.956867 3.403240 1.406685 2.164058 12 H 4.915819 3.776057 4.306919 2.166650 2.495921 13 H 4.153519 2.570635 2.475072 3.393319 4.293194 14 H 2.468629 4.193666 4.188406 2.156770 2.505806 15 C 3.324921 3.777066 2.803271 3.030771 3.833595 16 H 4.360129 4.348202 3.555564 3.411981 4.060826 17 C 2.791430 4.202487 3.332002 2.714289 3.376812 18 H 3.448990 4.977681 4.322567 2.703972 3.025777 19 O 2.394296 4.547252 3.328738 3.812854 4.531222 20 O 3.363763 3.918522 2.415554 4.223195 5.129576 21 C 2.775081 4.355826 2.747128 4.597421 5.476601 22 H 3.771655 5.417946 3.750040 5.550177 6.358106 23 H 2.312225 3.901576 2.262965 4.836670 5.801019 11 12 13 14 15 11 C 0.000000 12 H 1.084177 0.000000 13 H 2.161673 2.508332 0.000000 14 H 3.388477 4.289326 4.859738 0.000000 15 C 2.631836 3.277236 2.456517 3.702476 0.000000 16 H 2.720507 3.006106 2.392782 4.495073 1.077603 17 C 3.006760 3.798147 3.586855 2.636280 1.400398 18 H 3.322703 3.980194 4.365121 2.450006 2.271565 19 O 4.176338 5.072789 4.395116 3.026832 2.294892 20 O 3.767005 4.459981 2.852941 4.540243 1.420678 21 C 4.551507 5.412042 4.040628 4.203386 2.314280 22 H 5.501198 6.287581 4.899313 5.070332 3.043593 23 H 4.801094 5.749174 4.178948 4.313762 3.001412 16 17 18 19 20 16 H 0.000000 17 C 2.251920 0.000000 18 H 2.832978 1.070500 0.000000 19 O 3.277685 1.404430 2.057982 0.000000 20 O 2.059346 2.290816 3.305556 2.329736 0.000000 21 C 3.219538 2.304138 3.238485 1.455041 1.449739 22 H 3.763351 3.024513 3.801760 2.077980 2.075569 23 H 3.960843 2.997831 3.954958 2.083189 2.082613 21 22 23 21 C 0.000000 22 H 1.098203 0.000000 23 H 1.097522 1.860860 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 -0.744268 -0.892119 1.365870 2 6 0 -1.201692 -1.349043 0.007372 3 6 0 -0.995980 1.347096 0.190644 4 6 0 -0.675802 0.642371 1.488904 5 1 0 -1.453558 -1.293085 2.120178 6 1 0 0.238469 -1.347232 1.605161 7 1 0 -1.407510 0.986493 2.249434 8 1 0 0.317927 0.961732 1.859493 9 6 0 -2.067193 -0.578444 -0.750570 10 1 0 -2.690685 -1.026982 -1.518912 11 6 0 -1.980130 0.821702 -0.646773 12 1 0 -2.544070 1.456731 -1.320680 13 1 0 -0.802349 2.421963 0.204595 14 1 0 -1.086501 -2.413878 -0.183931 15 6 0 0.637188 0.779253 -0.919555 16 1 0 0.443017 1.552645 -1.644392 17 6 0 0.629191 -0.614084 -1.059781 18 1 0 0.307918 -1.270182 -1.842269 19 8 0 1.672288 -1.174424 -0.304539 20 8 0 1.731569 1.144715 -0.090644 21 6 0 2.367271 -0.079532 0.355275 22 1 0 3.408186 -0.075018 0.005241 23 1 0 2.226794 -0.178719 1.439242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9028866 1.0936116 1.0191768 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1804819258 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003476 -0.000392 -0.000566 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526069965770E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064648 -0.000026735 0.000110496 2 6 -0.001737918 0.000418393 0.000255109 3 6 0.000348432 -0.001356025 0.001255169 4 6 0.000041407 0.000190462 -0.000404997 5 1 -0.000083929 0.000075442 0.000041977 6 1 -0.000060899 -0.000080482 -0.000082382 7 1 -0.000039376 -0.000034099 0.000039108 8 1 -0.000069656 0.000086831 -0.000072538 9 6 0.000713801 -0.000444725 -0.000757432 10 1 0.000022085 -0.000017625 -0.000039624 11 6 0.000182641 0.000479291 -0.000453162 12 1 -0.000046035 -0.000077238 -0.000040966 13 1 -0.000208682 0.000176550 -0.000228413 14 1 0.000131541 0.000074534 0.000091365 15 6 -0.000925745 -0.001029123 -0.000000404 16 1 0.000221880 0.000082117 0.000313938 17 6 0.000755693 0.001355399 -0.000316830 18 1 0.000328581 0.000026780 -0.000017080 19 8 -0.000189320 0.000055061 0.000298472 20 8 0.000368057 0.000078863 -0.000152082 21 6 0.000121958 -0.000103739 0.000184350 22 1 0.000012837 0.000028954 -0.000027953 23 1 0.000047999 0.000041113 0.000003881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001737918 RMS 0.000451000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261705 RMS 0.000279341 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07578 0.00092 0.00250 0.00425 0.00513 Eigenvalues --- 0.00965 0.01074 0.01184 0.01495 0.01735 Eigenvalues --- 0.01897 0.01983 0.02309 0.02323 0.02492 Eigenvalues --- 0.02700 0.03400 0.03456 0.03862 0.03999 Eigenvalues --- 0.04461 0.04933 0.05312 0.05503 0.05889 Eigenvalues --- 0.06116 0.06616 0.07529 0.07687 0.07894 Eigenvalues --- 0.08887 0.09966 0.10356 0.10636 0.10760 Eigenvalues --- 0.13571 0.14757 0.15899 0.20639 0.22714 Eigenvalues --- 0.22978 0.23932 0.24276 0.24886 0.24951 Eigenvalues --- 0.25142 0.25651 0.26442 0.26502 0.26928 Eigenvalues --- 0.27387 0.28058 0.28508 0.31171 0.32526 Eigenvalues --- 0.33564 0.34699 0.37979 0.39933 0.45832 Eigenvalues --- 0.58187 0.58880 0.67819 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D61 D54 1 -0.57326 -0.28956 0.25231 0.22813 0.21096 D64 D1 D17 D16 R16 1 -0.18733 -0.16537 0.16471 0.15064 -0.14577 RFO step: Lambda0=8.185732626D-06 Lambda=-1.87784496D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02125899 RMS(Int)= 0.00029019 Iteration 2 RMS(Cart)= 0.00039224 RMS(Int)= 0.00012378 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84310 -0.00005 0.00000 0.00001 -0.00008 2.84302 R2 2.91195 -0.00013 0.00000 0.00006 0.00003 2.91198 R3 2.09823 0.00000 0.00000 -0.00009 -0.00009 2.09814 R4 2.09595 0.00000 0.00000 -0.00019 -0.00019 2.09576 R5 2.61670 0.00126 0.00000 0.00603 0.00599 2.62269 R6 2.05602 0.00004 0.00000 0.00075 0.00075 2.05676 R7 2.85632 -0.00019 0.00000 -0.00342 -0.00335 2.85297 R8 2.63605 0.00052 0.00000 -0.00010 -0.00003 2.63603 R9 2.06407 -0.00014 0.00000 -0.00249 -0.00249 2.06158 R10 3.88302 -0.00040 0.00000 0.06190 0.06177 3.94478 R11 4.42386 -0.00009 0.00000 0.00857 0.00860 4.43246 R12 2.09770 0.00001 0.00000 -0.00053 -0.00053 2.09717 R13 2.09310 -0.00014 0.00000 0.00066 0.00061 2.09371 R14 4.27638 -0.00018 0.00000 -0.05761 -0.05755 4.21883 R15 2.05301 0.00003 0.00000 -0.00086 -0.00086 2.05215 R16 2.65825 0.00011 0.00000 -0.00163 -0.00160 2.65665 R17 2.04880 0.00005 0.00000 0.00077 0.00077 2.04957 R18 2.03637 0.00000 0.00000 -0.00356 -0.00347 2.03290 R19 2.64637 0.00124 0.00000 0.00361 0.00370 2.65007 R20 2.68469 -0.00046 0.00000 -0.00635 -0.00636 2.67833 R21 2.02295 0.00013 0.00000 0.00136 0.00136 2.02432 R22 2.65399 0.00031 0.00000 0.00524 0.00537 2.65936 R23 2.74963 0.00019 0.00000 -0.00104 -0.00104 2.74859 R24 2.73961 0.00012 0.00000 0.00156 0.00135 2.74095 R25 2.07530 0.00000 0.00000 -0.00027 -0.00027 2.07503 R26 2.07402 -0.00011 0.00000 0.00109 0.00113 2.07514 A1 1.96930 -0.00004 0.00000 0.00033 0.00018 1.96948 A2 1.88549 0.00016 0.00000 0.00043 0.00046 1.88596 A3 1.91727 -0.00012 0.00000 -0.00078 -0.00072 1.91654 A4 1.91108 0.00012 0.00000 0.00166 0.00170 1.91278 A5 1.93053 -0.00011 0.00000 -0.00110 -0.00106 1.92947 A6 1.84550 0.00000 0.00000 -0.00054 -0.00056 1.84494 A7 2.11212 -0.00001 0.00000 -0.00534 -0.00561 2.10651 A8 2.00845 -0.00003 0.00000 -0.00102 -0.00107 2.00738 A9 2.11133 0.00000 0.00000 -0.00201 -0.00206 2.10927 A10 2.08228 0.00029 0.00000 0.00827 0.00789 2.09017 A11 1.99358 -0.00014 0.00000 0.00538 0.00535 1.99893 A12 1.73844 -0.00013 0.00000 -0.02069 -0.02071 1.71774 A13 2.19445 -0.00020 0.00000 -0.02390 -0.02408 2.17037 A14 2.09831 0.00007 0.00000 0.00281 0.00257 2.10088 A15 1.70349 -0.00066 0.00000 -0.01550 -0.01532 1.68818 A16 1.56697 -0.00040 0.00000 -0.00743 -0.00729 1.55968 A17 1.70919 0.00036 0.00000 0.00269 0.00265 1.71183 A18 1.38435 0.00018 0.00000 -0.00113 -0.00105 1.38330 A19 1.96741 0.00014 0.00000 -0.00027 -0.00035 1.96707 A20 1.91147 0.00033 0.00000 0.00200 0.00200 1.91347 A21 1.93232 -0.00055 0.00000 -0.00226 -0.00236 1.92996 A22 1.88001 -0.00022 0.00000 0.00327 0.00334 1.88334 A23 1.92090 0.00027 0.00000 -0.00349 -0.00344 1.91746 A24 1.84707 0.00004 0.00000 0.00104 0.00110 1.84817 A25 2.15238 -0.00060 0.00000 -0.00814 -0.00873 2.14365 A26 2.11305 0.00009 0.00000 0.00114 0.00114 2.11420 A27 2.06559 -0.00016 0.00000 -0.00471 -0.00473 2.06086 A28 2.09284 0.00005 0.00000 0.00314 0.00314 2.09598 A29 2.05201 -0.00024 0.00000 0.00246 0.00256 2.05457 A30 2.11709 0.00008 0.00000 -0.00242 -0.00249 2.11460 A31 2.10011 0.00013 0.00000 0.00127 0.00120 2.10131 A32 1.90130 -0.00082 0.00000 -0.00466 -0.00470 1.89660 A33 1.79869 0.00026 0.00000 -0.00118 -0.00131 1.79738 A34 2.27273 0.00042 0.00000 0.00860 0.00830 2.28103 A35 1.92478 -0.00031 0.00000 0.00779 0.00750 1.93228 A36 1.89523 0.00020 0.00000 0.00482 0.00484 1.90007 A37 2.32500 0.00010 0.00000 -0.00981 -0.01013 2.31486 A38 1.91652 -0.00045 0.00000 -0.00606 -0.00629 1.91024 A39 1.95136 0.00033 0.00000 -0.00227 -0.00267 1.94869 A40 1.87379 0.00006 0.00000 0.00144 0.00144 1.87523 A41 1.87550 0.00003 0.00000 -0.00088 -0.00084 1.87466 A42 1.86139 0.00018 0.00000 -0.00035 -0.00047 1.86092 A43 1.88734 0.00007 0.00000 -0.00060 -0.00059 1.88675 A44 1.89518 -0.00025 0.00000 0.00217 0.00233 1.89752 A45 1.89032 -0.00006 0.00000 -0.00011 -0.00006 1.89026 A46 1.90073 0.00009 0.00000 -0.00065 -0.00082 1.89990 A47 2.02249 -0.00001 0.00000 -0.00046 -0.00041 2.02207 A48 1.81918 0.00002 0.00000 0.00260 0.00224 1.82142 D1 -0.52713 -0.00023 0.00000 -0.03439 -0.03440 -0.56153 D2 2.94995 -0.00012 0.00000 -0.00763 -0.00764 2.94231 D3 1.58804 0.00000 0.00000 -0.03180 -0.03182 1.55622 D4 -1.21807 0.00012 0.00000 -0.00504 -0.00506 -1.22313 D5 -2.69001 0.00002 0.00000 -0.03262 -0.03261 -2.72261 D6 0.78707 0.00014 0.00000 -0.00585 -0.00585 0.78122 D7 -0.06562 0.00026 0.00000 0.03689 0.03685 -0.02877 D8 2.02705 0.00030 0.00000 0.04223 0.04222 2.06927 D9 -2.22589 0.00023 0.00000 0.04337 0.04338 -2.18252 D10 -2.16619 0.00000 0.00000 0.03497 0.03495 -2.13123 D11 -0.07352 0.00004 0.00000 0.04031 0.04033 -0.03320 D12 1.95672 -0.00004 0.00000 0.04146 0.04148 1.99821 D13 2.08994 -0.00001 0.00000 0.03528 0.03524 2.12517 D14 -2.10059 0.00003 0.00000 0.04062 0.04061 -2.05998 D15 -0.07034 -0.00004 0.00000 0.04176 0.04177 -0.02857 D16 -2.72926 -0.00001 0.00000 0.01725 0.01724 -2.71202 D17 0.57632 0.00010 0.00000 0.02002 0.01999 0.59630 D18 0.05713 -0.00014 0.00000 -0.01096 -0.01095 0.04618 D19 -2.92048 -0.00002 0.00000 -0.00819 -0.00820 -2.92868 D20 0.64357 -0.00003 0.00000 -0.02968 -0.02975 0.61382 D21 -1.46715 -0.00037 0.00000 -0.03425 -0.03431 -1.50146 D22 2.81015 -0.00044 0.00000 -0.03546 -0.03565 2.77450 D23 -2.98118 0.00044 0.00000 0.00485 0.00492 -2.97626 D24 1.19129 0.00009 0.00000 0.00028 0.00036 1.19165 D25 -0.81459 0.00003 0.00000 -0.00093 -0.00099 -0.81558 D26 -1.17875 0.00075 0.00000 -0.00099 -0.00105 -1.17981 D27 2.99371 0.00040 0.00000 -0.00555 -0.00561 2.98810 D28 0.98783 0.00033 0.00000 -0.00677 -0.00696 0.98087 D29 -1.33703 0.00048 0.00000 -0.00464 -0.00464 -1.34167 D30 2.83544 0.00013 0.00000 -0.00920 -0.00920 2.82624 D31 0.82956 0.00006 0.00000 -0.01042 -0.01055 0.81901 D32 -0.65261 0.00007 0.00000 0.01524 0.01537 -0.63724 D33 2.66735 0.00026 0.00000 0.00683 0.00697 2.67432 D34 3.00144 -0.00037 0.00000 -0.02223 -0.02223 2.97921 D35 0.03821 -0.00019 0.00000 -0.03064 -0.03063 0.00758 D36 1.18948 -0.00041 0.00000 -0.01642 -0.01640 1.17308 D37 -1.77375 -0.00022 0.00000 -0.02483 -0.02480 -1.79855 D38 1.64914 -0.00034 0.00000 -0.01610 -0.01627 1.63287 D39 -1.31409 -0.00015 0.00000 -0.02451 -0.02467 -1.33876 D40 1.09060 0.00028 0.00000 0.01695 0.01686 1.10746 D41 -0.91974 0.00027 0.00000 0.01399 0.01396 -0.90578 D42 -1.03106 0.00020 0.00000 0.01803 0.01774 -1.01332 D43 -3.04140 0.00019 0.00000 0.01507 0.01484 -3.02656 D44 3.12114 0.00020 0.00000 0.01830 0.01819 3.13934 D45 1.11080 0.00019 0.00000 0.01534 0.01530 1.12610 D46 0.53214 -0.00027 0.00000 -0.05226 -0.05221 0.47993 D47 -1.65462 -0.00025 0.00000 -0.04778 -0.04762 -1.70224 D48 2.60188 -0.00015 0.00000 -0.05047 -0.05043 2.55145 D49 1.15844 -0.00025 0.00000 0.05854 0.05861 1.21704 D50 0.03051 -0.00008 0.00000 -0.01153 -0.01152 0.01899 D51 2.99556 -0.00027 0.00000 -0.00361 -0.00359 2.99197 D52 -2.94905 0.00003 0.00000 -0.00861 -0.00862 -2.95768 D53 0.01599 -0.00016 0.00000 -0.00068 -0.00068 0.01531 D54 1.72161 -0.00020 0.00000 0.03899 0.03899 1.76059 D55 -1.91471 -0.00022 0.00000 -0.00806 -0.00784 -1.92255 D56 -0.17534 0.00014 0.00000 0.07465 0.07465 -0.10069 D57 2.47153 0.00012 0.00000 0.02760 0.02782 2.49935 D58 -2.61459 -0.00021 0.00000 0.03771 0.03753 -2.57706 D59 0.03228 -0.00023 0.00000 -0.00934 -0.00930 0.02298 D60 1.95454 -0.00045 0.00000 -0.00937 -0.00948 1.94506 D61 -2.64798 -0.00028 0.00000 -0.03522 -0.03531 -2.68329 D62 -0.06016 0.00027 0.00000 -0.00552 -0.00552 -0.06568 D63 0.00873 0.00010 0.00000 0.02035 0.02031 0.02905 D64 2.76841 0.00007 0.00000 -0.01802 -0.01806 2.75035 D65 -0.04514 0.00007 0.00000 -0.02305 -0.02307 -0.06821 D66 -2.07482 0.00002 0.00000 -0.02244 -0.02247 -2.09729 D67 2.00064 0.00015 0.00000 -0.02289 -0.02310 1.97754 D68 0.06436 -0.00020 0.00000 0.01747 0.01748 0.08184 D69 2.09206 -0.00006 0.00000 0.01653 0.01652 2.10858 D70 -1.97774 -0.00005 0.00000 0.01544 0.01541 -1.96233 D71 -1.55140 0.00002 0.00000 -0.02361 -0.02348 -1.57488 D72 0.46907 0.00015 0.00000 -0.02320 -0.02322 0.44585 D73 2.60457 0.00014 0.00000 -0.02419 -0.02424 2.58033 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.096032 0.001800 NO RMS Displacement 0.021184 0.001200 NO Predicted change in Energy=-9.578232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726799 0.894321 1.357516 2 6 0 1.169327 1.332260 -0.012078 3 6 0 1.010620 -1.360738 0.224440 4 6 0 0.657233 -0.638258 1.502097 5 1 0 1.443508 1.306095 2.098803 6 1 0 -0.253200 1.353155 1.600448 7 1 0 1.365153 -0.971056 2.289308 8 1 0 -0.348234 -0.951728 1.846061 9 6 0 2.058887 0.562862 -0.748883 10 1 0 2.683089 1.008151 -1.517893 11 6 0 1.988430 -0.835314 -0.620329 12 1 0 2.566205 -1.476596 -1.277031 13 1 0 0.815874 -2.434007 0.242286 14 1 0 1.046229 2.393895 -0.217931 15 6 0 -0.637064 -0.782510 -0.919416 16 1 0 -0.427360 -1.574823 -1.616220 17 6 0 -0.604532 0.610071 -1.081456 18 1 0 -0.294360 1.239235 -1.891062 19 8 0 -1.651563 1.192297 -0.343113 20 8 0 -1.735219 -1.121871 -0.090165 21 6 0 -2.350151 0.117761 0.344554 22 1 0 -3.395532 0.120523 0.008540 23 1 0 -2.194295 0.231232 1.425617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504463 0.000000 3 C 2.539627 2.708018 0.000000 4 C 1.540954 2.537303 1.509724 0.000000 5 H 1.110287 2.128774 3.288256 2.180549 0.000000 6 H 1.109028 2.150409 3.294822 2.191868 1.769009 7 H 2.180679 3.261899 2.131015 1.109777 2.286449 8 H 2.191408 3.312442 2.154861 1.107944 2.893438 9 C 2.514208 1.387866 2.397177 2.911054 3.006727 10 H 3.479656 2.159629 3.382973 3.991878 3.834817 11 C 2.914656 2.395679 1.394925 2.513088 3.503749 12 H 3.993181 3.382461 2.165106 3.474268 4.516644 13 H 3.511329 3.791358 1.090940 2.199319 4.222433 14 H 2.198362 1.088393 3.780771 3.507673 2.590058 15 C 3.139475 2.925502 2.087490 2.749498 4.219087 16 H 4.033840 3.684266 2.345559 3.431822 5.059766 17 C 2.793175 2.193559 2.863244 3.134506 3.846163 18 H 3.422717 2.383614 3.596969 3.992999 4.352434 19 O 2.938968 2.843694 3.731932 3.476531 3.944029 20 O 3.496047 3.803320 2.774106 2.914276 4.559705 21 C 3.331180 3.740176 3.673577 3.309959 4.345271 22 H 4.405918 4.722994 4.653485 4.385358 5.402878 23 H 2.996183 3.820103 3.774741 2.982125 3.852547 6 7 8 9 10 6 H 0.000000 7 H 2.914713 0.000000 8 H 2.319880 1.769897 0.000000 9 C 3.389641 3.473439 3.849929 0.000000 10 H 4.297077 4.488762 4.934190 1.085949 0.000000 11 C 3.840072 2.978739 3.399505 1.405841 2.164840 12 H 4.923050 3.796955 4.303852 2.166956 2.499128 13 H 4.162945 2.575311 2.474751 3.392451 4.293387 14 H 2.465393 4.208427 4.171066 2.158719 2.507887 15 C 3.325376 3.786862 2.785663 3.017824 3.819431 16 H 4.353199 4.339445 3.518792 3.391666 4.044294 17 C 2.805034 4.212086 3.327952 2.684517 3.340269 18 H 3.493610 5.011473 4.332357 2.701819 3.009628 19 O 2.399733 4.550858 3.329863 3.785271 4.494800 20 O 3.343696 3.911130 2.387812 4.203270 5.108507 21 C 2.738735 4.332559 2.721397 4.564355 5.440129 22 H 3.731997 5.390507 3.716481 5.524495 6.329891 23 H 2.248805 3.855013 2.232511 4.788318 5.749498 11 12 13 14 15 11 C 0.000000 12 H 1.084584 0.000000 13 H 2.162131 2.507712 0.000000 14 H 3.387840 4.291004 4.855255 0.000000 15 C 2.643002 3.297056 2.487573 3.662664 0.000000 16 H 2.715642 3.014321 2.395386 4.458408 1.075766 17 C 3.004201 3.800789 3.610576 2.579286 1.402354 18 H 3.336113 3.991943 4.390501 2.435115 2.269140 19 O 4.175836 5.077869 4.425044 2.955942 2.293730 20 O 3.772102 4.476241 2.887958 4.484795 1.417310 21 C 4.545617 5.416831 4.067639 4.127054 2.311444 22 H 5.504194 6.304427 4.931146 4.994873 3.047248 23 H 4.776882 5.734400 4.191048 4.228399 2.991959 16 17 18 19 20 16 H 0.000000 17 C 2.256352 0.000000 18 H 2.830575 1.071222 0.000000 19 O 3.282747 1.407271 2.059211 0.000000 20 O 2.060220 2.293629 3.300625 2.329453 0.000000 21 C 3.225926 2.307176 3.237585 1.454489 1.450451 22 H 3.784718 3.036023 3.804901 2.076966 2.076036 23 H 3.954323 2.992705 3.952997 2.084852 2.083082 21 22 23 21 C 0.000000 22 H 1.098060 0.000000 23 H 1.098119 1.861004 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 -0.714640 -0.816359 1.412497 2 6 0 -1.139711 -1.352928 0.072789 3 6 0 -1.040923 1.352632 0.132371 4 6 0 -0.679226 0.723566 1.456274 5 1 0 -1.426455 -1.194288 2.176189 6 1 0 0.273696 -1.236521 1.689264 7 1 0 -1.398699 1.091631 2.216861 8 1 0 0.317209 1.081049 1.783173 9 6 0 -2.041556 -0.653378 -0.716815 10 1 0 -2.651527 -1.161857 -1.457538 11 6 0 -2.002239 0.751435 -0.680189 12 1 0 -2.590052 1.335315 -1.380105 13 1 0 -0.869654 2.428792 0.080429 14 1 0 -0.992394 -2.422814 -0.062274 15 6 0 0.625449 0.737046 -0.963928 16 1 0 0.402561 1.477082 -1.712220 17 6 0 0.624117 -0.663548 -1.034175 18 1 0 0.332325 -1.351198 -1.801971 19 8 0 1.679317 -1.172800 -0.254671 20 8 0 1.711212 1.154262 -0.154103 21 6 0 2.350445 -0.040285 0.363821 22 1 0 3.397543 -0.042038 0.033189 23 1 0 2.190916 -0.085945 1.449331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8991022 1.1010307 1.0267561 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5621535366 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 0.026482 -0.001212 -0.007829 Ang= 3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537233256534E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095519 -0.000063425 0.000781379 2 6 -0.002866661 0.000504792 -0.001441237 3 6 -0.001313615 0.000133876 -0.000569496 4 6 0.000449259 0.000074106 -0.000286703 5 1 0.000009152 -0.000044200 -0.000001995 6 1 0.000007689 0.000021396 0.000070152 7 1 0.000003904 0.000041998 0.000043777 8 1 -0.000048690 -0.000161465 0.000318100 9 6 0.001305611 -0.002031988 -0.000620862 10 1 0.000018302 -0.000028452 0.000033807 11 6 0.000636519 0.001074344 0.000194788 12 1 -0.000120537 0.000058092 -0.000144192 13 1 0.000006623 0.000064077 -0.000021571 14 1 0.000371735 0.000339550 0.000209654 15 6 0.000836782 -0.001594557 0.000219724 16 1 -0.000297397 0.000000725 -0.000084163 17 6 0.001710366 0.000931791 0.001881566 18 1 0.000063407 0.000023785 -0.000288620 19 8 -0.000874041 0.000207153 0.000446824 20 8 0.000329237 0.000167228 -0.000156632 21 6 -0.000162510 0.000216588 -0.000277309 22 1 0.000025120 -0.000063354 -0.000076746 23 1 0.000005264 0.000127941 -0.000230245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866661 RMS 0.000702346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942877 RMS 0.000460765 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08291 0.00112 0.00233 0.00409 0.00467 Eigenvalues --- 0.00974 0.01078 0.01182 0.01466 0.01733 Eigenvalues --- 0.01926 0.01983 0.02321 0.02366 0.02490 Eigenvalues --- 0.02693 0.03403 0.03464 0.03855 0.04002 Eigenvalues --- 0.04493 0.04936 0.05317 0.05505 0.05895 Eigenvalues --- 0.06130 0.06618 0.07538 0.07643 0.07911 Eigenvalues --- 0.08888 0.09956 0.10345 0.10627 0.10767 Eigenvalues --- 0.13573 0.14746 0.15903 0.20648 0.22779 Eigenvalues --- 0.22979 0.23947 0.24279 0.24890 0.24953 Eigenvalues --- 0.25142 0.25659 0.26444 0.26563 0.26932 Eigenvalues --- 0.27390 0.28057 0.28587 0.31165 0.32529 Eigenvalues --- 0.33570 0.34703 0.37973 0.39935 0.45906 Eigenvalues --- 0.58180 0.58881 0.67811 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D54 D61 1 0.52374 0.27336 -0.26989 -0.23020 -0.20340 D64 D1 D17 D16 R16 1 0.19674 0.18406 -0.17641 -0.16245 0.15154 RFO step: Lambda0=1.122457574D-04 Lambda=-1.86812189D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01495139 RMS(Int)= 0.00024081 Iteration 2 RMS(Cart)= 0.00021502 RMS(Int)= 0.00012755 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84302 0.00101 0.00000 0.00457 0.00454 2.84756 R2 2.91198 0.00008 0.00000 0.00013 0.00010 2.91209 R3 2.09814 -0.00001 0.00000 -0.00007 -0.00007 2.09807 R4 2.09576 0.00002 0.00000 -0.00045 -0.00045 2.09531 R5 2.62269 0.00159 0.00000 0.00310 0.00309 2.62578 R6 2.05676 0.00025 0.00000 0.00129 0.00129 2.05805 R7 2.85297 -0.00015 0.00000 -0.00408 -0.00406 2.84890 R8 2.63603 0.00020 0.00000 -0.00626 -0.00623 2.62980 R9 2.06158 -0.00006 0.00000 -0.00237 -0.00237 2.05921 R10 3.94478 -0.00194 0.00000 0.08644 0.08618 4.03096 R11 4.43246 -0.00020 0.00000 0.02449 0.02464 4.45711 R12 2.09717 0.00002 0.00000 0.00056 0.00056 2.09773 R13 2.09371 0.00024 0.00000 0.00177 0.00179 2.09549 R14 4.21883 -0.00009 0.00000 -0.01151 -0.01143 4.20740 R15 2.05215 -0.00003 0.00000 -0.00073 -0.00073 2.05142 R16 2.65665 -0.00134 0.00000 0.00143 0.00145 2.65810 R17 2.04957 -0.00001 0.00000 0.00120 0.00120 2.05077 R18 2.03290 0.00040 0.00000 -0.00359 -0.00357 2.02934 R19 2.65007 0.00108 0.00000 -0.00316 -0.00307 2.64700 R20 2.67833 -0.00048 0.00000 -0.00757 -0.00750 2.67083 R21 2.02432 0.00025 0.00000 0.00258 0.00258 2.02689 R22 2.65936 0.00075 0.00000 0.00702 0.00702 2.66638 R23 2.74859 -0.00031 0.00000 -0.00336 -0.00345 2.74514 R24 2.74095 0.00027 0.00000 0.00321 0.00310 2.74406 R25 2.07503 0.00000 0.00000 -0.00023 -0.00023 2.07480 R26 2.07514 -0.00033 0.00000 -0.00106 -0.00101 2.07414 A1 1.96948 -0.00013 0.00000 0.00017 0.00013 1.96961 A2 1.88596 0.00020 0.00000 -0.00276 -0.00274 1.88321 A3 1.91654 -0.00008 0.00000 0.00224 0.00225 1.91880 A4 1.91278 0.00007 0.00000 -0.00075 -0.00075 1.91203 A5 1.92947 -0.00002 0.00000 0.00028 0.00029 1.92976 A6 1.84494 -0.00003 0.00000 0.00077 0.00077 1.84571 A7 2.10651 -0.00042 0.00000 -0.00653 -0.00671 2.09981 A8 2.00738 0.00011 0.00000 -0.00277 -0.00293 2.00445 A9 2.10927 0.00014 0.00000 -0.00139 -0.00156 2.10772 A10 2.09017 0.00049 0.00000 0.00642 0.00611 2.09628 A11 1.99893 -0.00016 0.00000 0.00477 0.00459 2.00352 A12 1.71774 -0.00024 0.00000 -0.01244 -0.01240 1.70534 A13 2.17037 -0.00018 0.00000 -0.01267 -0.01299 2.15738 A14 2.10088 -0.00025 0.00000 0.00584 0.00554 2.10642 A15 1.68818 -0.00048 0.00000 -0.01788 -0.01786 1.67032 A16 1.55968 -0.00044 0.00000 -0.02347 -0.02331 1.53636 A17 1.71183 0.00055 0.00000 -0.00691 -0.00685 1.70498 A18 1.38330 0.00033 0.00000 0.00263 0.00276 1.38606 A19 1.96707 -0.00025 0.00000 0.00164 0.00169 1.96876 A20 1.91347 0.00048 0.00000 -0.00071 -0.00075 1.91271 A21 1.92996 -0.00038 0.00000 0.00060 0.00062 1.93057 A22 1.88334 -0.00016 0.00000 0.00102 0.00105 1.88439 A23 1.91746 0.00041 0.00000 0.00055 0.00044 1.91789 A24 1.84817 -0.00007 0.00000 -0.00341 -0.00336 1.84481 A25 2.14365 -0.00083 0.00000 0.01794 0.01787 2.16151 A26 2.11420 0.00001 0.00000 0.00060 0.00058 2.11477 A27 2.06086 -0.00008 0.00000 -0.00143 -0.00141 2.05945 A28 2.09598 0.00002 0.00000 -0.00001 -0.00002 2.09596 A29 2.05457 0.00003 0.00000 0.00338 0.00345 2.05802 A30 2.11460 0.00009 0.00000 -0.00071 -0.00074 2.11386 A31 2.10131 -0.00018 0.00000 -0.00325 -0.00329 2.09802 A32 1.89660 -0.00180 0.00000 -0.01326 -0.01320 1.88340 A33 1.79738 0.00099 0.00000 -0.00995 -0.01008 1.78730 A34 2.28103 0.00068 0.00000 0.01849 0.01783 2.29886 A35 1.93228 -0.00037 0.00000 0.00920 0.00851 1.94080 A36 1.90007 -0.00012 0.00000 0.00473 0.00451 1.90457 A37 2.31486 -0.00018 0.00000 -0.00805 -0.00836 2.30651 A38 1.91024 -0.00012 0.00000 -0.00285 -0.00285 1.90739 A39 1.94869 0.00000 0.00000 -0.00579 -0.00610 1.94259 A40 1.87523 -0.00022 0.00000 -0.00111 -0.00109 1.87414 A41 1.87466 0.00017 0.00000 -0.00069 -0.00058 1.87408 A42 1.86092 0.00034 0.00000 0.00061 0.00055 1.86146 A43 1.88675 0.00039 0.00000 0.00222 0.00221 1.88896 A44 1.89752 -0.00095 0.00000 -0.00244 -0.00243 1.89509 A45 1.89026 -0.00027 0.00000 -0.00171 -0.00168 1.88858 A46 1.89990 0.00029 0.00000 -0.00176 -0.00178 1.89813 A47 2.02207 0.00021 0.00000 0.00296 0.00300 2.02508 A48 1.82142 -0.00009 0.00000 0.00997 0.00989 1.83131 D1 -0.56153 -0.00041 0.00000 -0.01762 -0.01759 -0.57911 D2 2.94231 0.00006 0.00000 0.01358 0.01357 2.95588 D3 1.55622 -0.00027 0.00000 -0.02036 -0.02034 1.53588 D4 -1.22313 0.00020 0.00000 0.01083 0.01081 -1.21232 D5 -2.72261 -0.00023 0.00000 -0.01978 -0.01975 -2.74236 D6 0.78122 0.00024 0.00000 0.01142 0.01140 0.79263 D7 -0.02877 0.00031 0.00000 0.02202 0.02198 -0.00679 D8 2.06927 0.00027 0.00000 0.02390 0.02390 2.09316 D9 -2.18252 0.00025 0.00000 0.01967 0.01972 -2.16280 D10 -2.13123 0.00009 0.00000 0.02594 0.02590 -2.10533 D11 -0.03320 0.00005 0.00000 0.02781 0.02782 -0.00538 D12 1.99821 0.00003 0.00000 0.02358 0.02364 2.02184 D13 2.12517 0.00010 0.00000 0.02529 0.02524 2.15041 D14 -2.05998 0.00006 0.00000 0.02716 0.02716 -2.03282 D15 -0.02857 0.00003 0.00000 0.02293 0.02298 -0.00560 D16 -2.71202 0.00013 0.00000 0.00768 0.00766 -2.70436 D17 0.59630 0.00045 0.00000 0.01338 0.01338 0.60968 D18 0.04618 -0.00038 0.00000 -0.02571 -0.02571 0.02046 D19 -2.92868 -0.00006 0.00000 -0.02001 -0.02000 -2.94868 D20 0.61382 0.00023 0.00000 -0.02263 -0.02266 0.59116 D21 -1.50146 -0.00010 0.00000 -0.02347 -0.02350 -1.52496 D22 2.77450 -0.00014 0.00000 -0.02027 -0.02032 2.75417 D23 -2.97626 0.00034 0.00000 0.01729 0.01735 -2.95891 D24 1.19165 0.00001 0.00000 0.01645 0.01650 1.20815 D25 -0.81558 -0.00003 0.00000 0.01965 0.01968 -0.79590 D26 -1.17981 0.00081 0.00000 0.00447 0.00453 -1.17528 D27 2.98810 0.00048 0.00000 0.00363 0.00369 2.99179 D28 0.98087 0.00044 0.00000 0.00683 0.00687 0.98774 D29 -1.34167 0.00057 0.00000 0.01780 0.01765 -1.32402 D30 2.82624 0.00024 0.00000 0.01696 0.01681 2.84305 D31 0.81901 0.00020 0.00000 0.02016 0.01999 0.83900 D32 -0.63724 -0.00033 0.00000 0.01842 0.01850 -0.61874 D33 2.67432 0.00007 0.00000 0.02259 0.02268 2.69699 D34 2.97921 -0.00048 0.00000 -0.02359 -0.02365 2.95556 D35 0.00758 -0.00009 0.00000 -0.01943 -0.01948 -0.01190 D36 1.17308 -0.00077 0.00000 -0.00563 -0.00563 1.16745 D37 -1.79855 -0.00038 0.00000 -0.00146 -0.00146 -1.80000 D38 1.63287 -0.00064 0.00000 -0.01165 -0.01175 1.62113 D39 -1.33876 -0.00025 0.00000 -0.00748 -0.00757 -1.34633 D40 1.10746 -0.00012 0.00000 -0.02311 -0.02316 1.08430 D41 -0.90578 0.00029 0.00000 -0.01817 -0.01815 -0.92393 D42 -1.01332 -0.00046 0.00000 -0.02253 -0.02265 -1.03597 D43 -3.02656 -0.00005 0.00000 -0.01758 -0.01764 -3.04420 D44 3.13934 -0.00021 0.00000 -0.02268 -0.02275 3.11658 D45 1.12610 0.00020 0.00000 -0.01774 -0.01775 1.10835 D46 0.47993 -0.00051 0.00000 -0.00354 -0.00350 0.47643 D47 -1.70224 -0.00021 0.00000 -0.00645 -0.00641 -1.70866 D48 2.55145 -0.00018 0.00000 -0.00606 -0.00604 2.54542 D49 1.21704 -0.00067 0.00000 -0.01905 -0.01921 1.19784 D50 0.01899 -0.00029 0.00000 -0.01503 -0.01506 0.00392 D51 2.99197 -0.00065 0.00000 -0.01892 -0.01895 2.97302 D52 -2.95768 0.00003 0.00000 -0.00946 -0.00947 -2.96715 D53 0.01531 -0.00033 0.00000 -0.01334 -0.01335 0.00195 D54 1.76059 -0.00020 0.00000 0.03810 0.03804 1.79863 D55 -1.92255 -0.00089 0.00000 -0.00154 -0.00141 -1.92396 D56 -0.10069 0.00011 0.00000 0.08078 0.08101 -0.01968 D57 2.49935 -0.00058 0.00000 0.04114 0.04157 2.54091 D58 -2.57706 0.00000 0.00000 0.02219 0.02195 -2.55511 D59 0.02298 -0.00070 0.00000 -0.01745 -0.01749 0.00549 D60 1.94506 -0.00086 0.00000 -0.00208 -0.00211 1.94295 D61 -2.68329 0.00025 0.00000 -0.03448 -0.03444 -2.71774 D62 -0.06568 0.00076 0.00000 0.01585 0.01588 -0.04980 D63 0.02905 0.00036 0.00000 0.01201 0.01203 0.04108 D64 2.75035 -0.00023 0.00000 -0.01973 -0.01964 2.73070 D65 -0.06821 0.00011 0.00000 -0.00201 -0.00205 -0.07026 D66 -2.09729 0.00005 0.00000 -0.00143 -0.00147 -2.09877 D67 1.97754 0.00015 0.00000 -0.00498 -0.00508 1.97246 D68 0.08184 -0.00050 0.00000 -0.00836 -0.00832 0.07352 D69 2.10858 0.00001 0.00000 -0.00630 -0.00630 2.10228 D70 -1.96233 0.00028 0.00000 -0.00493 -0.00486 -1.96719 D71 -1.57488 0.00036 0.00000 0.01586 0.01585 -1.55903 D72 0.44585 0.00041 0.00000 0.01432 0.01423 0.46008 D73 2.58033 0.00043 0.00000 0.01278 0.01273 2.59306 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.053339 0.001800 NO RMS Displacement 0.015003 0.001200 NO Predicted change in Energy=-4.113123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731158 0.895861 1.351622 2 6 0 1.161129 1.325159 -0.027316 3 6 0 1.028006 -1.368602 0.241568 4 6 0 0.660412 -0.635695 1.506677 5 1 0 1.459236 1.309853 2.080437 6 1 0 -0.244219 1.358468 1.604706 7 1 0 1.358167 -0.961479 2.306218 8 1 0 -0.348872 -0.947764 1.843711 9 6 0 2.059433 0.553206 -0.753848 10 1 0 2.682243 0.993623 -1.526240 11 6 0 1.993081 -0.844794 -0.613351 12 1 0 2.564966 -1.487768 -1.274590 13 1 0 0.819139 -2.437990 0.255871 14 1 0 1.048885 2.389082 -0.231163 15 6 0 -0.646458 -0.766499 -0.934753 16 1 0 -0.404982 -1.555109 -1.622502 17 6 0 -0.603783 0.627693 -1.063036 18 1 0 -0.305999 1.267461 -1.870787 19 8 0 -1.661016 1.196465 -0.321656 20 8 0 -1.739163 -1.122558 -0.112106 21 6 0 -2.360259 0.109265 0.341136 22 1 0 -3.403708 0.113228 -0.000427 23 1 0 -2.207551 0.203850 1.423923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506865 0.000000 3 C 2.539317 2.710419 0.000000 4 C 1.541009 2.539448 1.507574 0.000000 5 H 1.110251 2.128784 3.277426 2.180017 0.000000 6 H 1.108791 2.153975 3.303576 2.191952 1.769305 7 H 2.180391 3.273059 2.130149 1.110073 2.284762 8 H 2.192617 3.308628 2.154009 1.108888 2.902090 9 C 2.512913 1.389501 2.397508 2.912167 2.994315 10 H 3.478273 2.161129 3.382566 3.992626 3.821501 11 C 2.912636 2.396722 1.391629 2.512816 3.490557 12 H 3.992684 3.382160 2.162217 3.476895 4.506165 13 H 3.510410 3.789254 1.089688 2.199541 4.217238 14 H 2.199061 1.089075 3.787361 3.510025 2.583915 15 C 3.144643 2.909613 2.133094 2.772291 4.223334 16 H 4.017895 3.645993 2.358600 3.431056 5.039352 17 C 2.772103 2.161964 2.889623 3.130138 3.821362 18 H 3.405540 2.356731 3.631865 3.995399 4.327820 19 O 2.934743 2.840369 3.758673 3.476871 3.939400 20 O 3.509843 3.796077 2.800508 2.935209 4.577512 21 C 3.346144 3.743572 3.697884 3.322335 4.365217 22 H 4.420143 4.723054 4.679152 4.398786 5.423110 23 H 3.019953 3.835549 3.786740 2.989465 3.885818 6 7 8 9 10 6 H 0.000000 7 H 2.905497 0.000000 8 H 2.320944 1.768639 0.000000 9 C 3.393824 3.485692 3.847097 0.000000 10 H 4.301176 4.501481 4.930842 1.085564 0.000000 11 C 3.844431 2.990086 3.395953 1.406608 2.165199 12 H 4.927771 3.815170 4.301843 2.166173 2.496874 13 H 4.166915 2.583517 2.471085 3.391919 4.292207 14 H 2.470769 4.214287 4.170536 2.159826 2.508464 15 C 3.335586 3.815813 2.800227 3.015990 3.811579 16 H 4.350821 4.346945 3.519467 3.357513 4.004529 17 C 2.789295 4.210295 3.316055 2.682138 3.338627 18 H 3.477234 5.018465 4.325107 2.711638 3.020478 19 O 2.396753 4.547296 3.317868 3.800304 4.511769 20 O 3.367163 3.932898 2.405967 4.201113 5.101649 21 C 2.763104 4.339900 2.724100 4.574905 5.449405 22 H 3.756254 5.399172 3.722710 5.532371 6.335771 23 H 2.284841 3.853671 2.226461 4.803321 5.765179 11 12 13 14 15 11 C 0.000000 12 H 1.085221 0.000000 13 H 2.161472 2.508614 0.000000 14 H 3.390506 4.291527 4.857017 0.000000 15 C 2.660187 3.308922 2.521793 3.650606 0.000000 16 H 2.696968 2.991015 2.409613 4.427889 1.073879 17 C 3.018963 3.815875 3.628035 2.554568 1.400732 18 H 3.365789 4.023578 4.418029 2.404602 2.264744 19 O 4.195741 5.096284 4.437789 2.962109 2.293130 20 O 3.775982 4.473285 2.900117 4.485421 1.413340 21 C 4.557723 5.423922 4.074844 4.140937 2.309106 22 H 5.515325 6.309655 4.940328 5.005830 3.041268 23 H 4.784919 5.737636 4.183841 4.256633 2.990308 16 17 18 19 20 16 H 0.000000 17 C 2.262112 0.000000 18 H 2.835198 1.072586 0.000000 19 O 3.292565 1.410988 2.059349 0.000000 20 O 2.061174 2.292757 3.295316 2.329782 0.000000 21 C 3.232510 2.307742 3.233266 1.452666 1.452093 22 H 3.795634 3.038649 3.798197 2.076913 2.076138 23 H 3.952708 2.989428 3.949973 2.081112 2.082817 21 22 23 21 C 0.000000 22 H 1.097937 0.000000 23 H 1.097586 1.862196 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 -0.717100 -0.818486 1.407971 2 6 0 -1.124873 -1.352993 0.059392 3 6 0 -1.067507 1.355515 0.143430 4 6 0 -0.689441 0.721466 1.457897 5 1 0 -1.438991 -1.201683 2.159430 6 1 0 0.268655 -1.235376 1.697639 7 1 0 -1.401788 1.081708 2.229292 8 1 0 0.308387 1.083825 1.778317 9 6 0 -2.038520 -0.657881 -0.723411 10 1 0 -2.643272 -1.167303 -1.467193 11 6 0 -2.011490 0.747761 -0.678862 12 1 0 -2.595808 1.327794 -1.385855 13 1 0 -0.888089 2.428765 0.085438 14 1 0 -0.982046 -2.424845 -0.070301 15 6 0 0.631525 0.721067 -0.979447 16 1 0 0.373697 1.453710 -1.721049 17 6 0 0.627968 -0.679283 -1.011940 18 1 0 0.353829 -1.380895 -1.775504 19 8 0 1.694810 -1.166334 -0.227392 20 8 0 1.707917 1.162869 -0.177124 21 6 0 2.359086 -0.017277 0.363069 22 1 0 3.404770 -0.015604 0.028392 23 1 0 2.200956 -0.041703 1.448929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001354 1.0964944 1.0219084 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3113880885 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002276 0.000787 -0.002672 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541011114854E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007737 0.000017787 0.000208985 2 6 0.000755039 -0.000096819 0.000557035 3 6 0.001561103 0.000102901 -0.000410869 4 6 -0.000298198 -0.000005835 -0.000047980 5 1 -0.000023575 -0.000016568 0.000029855 6 1 0.000017494 -0.000002549 -0.000062258 7 1 0.000086189 0.000009336 -0.000077301 8 1 0.000187364 0.000076734 0.000011657 9 6 -0.000480906 0.000720876 0.000073859 10 1 -0.000069065 -0.000005208 -0.000007607 11 6 -0.000674399 -0.000988466 0.000870503 12 1 -0.000015124 0.000073197 -0.000047834 13 1 0.000142970 -0.000082531 0.000089131 14 1 0.000001940 0.000070019 -0.000053151 15 6 -0.000818443 0.001222058 -0.000211722 16 1 -0.000134710 0.000036631 0.000073783 17 6 -0.000498839 -0.001285222 -0.001016575 18 1 -0.000027061 0.000067367 -0.000160671 19 8 0.000369670 0.000143335 0.000097328 20 8 0.000122902 -0.000020385 -0.000035933 21 6 0.000057437 0.000048534 -0.000044812 22 1 -0.000017710 0.000031651 -0.000001798 23 1 -0.000236341 -0.000116843 0.000166375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561103 RMS 0.000420344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083201 RMS 0.000257371 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08654 0.00063 0.00331 0.00377 0.00467 Eigenvalues --- 0.00974 0.01079 0.01199 0.01481 0.01732 Eigenvalues --- 0.01924 0.01985 0.02337 0.02381 0.02491 Eigenvalues --- 0.02695 0.03405 0.03467 0.03859 0.04004 Eigenvalues --- 0.04496 0.04937 0.05321 0.05509 0.05902 Eigenvalues --- 0.06139 0.06618 0.07531 0.07607 0.07923 Eigenvalues --- 0.08885 0.09958 0.10330 0.10617 0.10767 Eigenvalues --- 0.13582 0.14736 0.15907 0.20652 0.22823 Eigenvalues --- 0.22984 0.23963 0.24280 0.24892 0.24957 Eigenvalues --- 0.25142 0.25663 0.26446 0.26610 0.26933 Eigenvalues --- 0.27394 0.28057 0.28736 0.31170 0.32540 Eigenvalues --- 0.33570 0.34703 0.37974 0.39933 0.45917 Eigenvalues --- 0.58180 0.58886 0.67813 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D61 D54 1 0.55362 0.28881 -0.25159 -0.21548 -0.20563 D64 D1 D17 D16 R16 1 0.18539 0.17234 -0.16779 -0.15398 0.15201 RFO step: Lambda0=2.948806238D-05 Lambda=-8.84168963D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02278533 RMS(Int)= 0.00033269 Iteration 2 RMS(Cart)= 0.00039186 RMS(Int)= 0.00010714 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84756 -0.00033 0.00000 0.00122 0.00119 2.84875 R2 2.91209 -0.00015 0.00000 -0.00005 -0.00008 2.91201 R3 2.09807 0.00000 0.00000 -0.00006 -0.00006 2.09801 R4 2.09531 -0.00003 0.00000 -0.00095 -0.00095 2.09436 R5 2.62578 -0.00032 0.00000 0.00404 0.00403 2.62981 R6 2.05805 0.00008 0.00000 0.00128 0.00128 2.05934 R7 2.84890 0.00026 0.00000 -0.00077 -0.00088 2.84802 R8 2.62980 -0.00108 0.00000 -0.00265 -0.00262 2.62718 R9 2.05921 0.00005 0.00000 -0.00049 -0.00049 2.05872 R10 4.03096 0.00108 0.00000 0.04302 0.04285 4.07381 R11 4.45711 0.00034 0.00000 0.01453 0.01455 4.47166 R12 2.09773 0.00000 0.00000 -0.00015 -0.00015 2.09758 R13 2.09549 -0.00015 0.00000 -0.00029 -0.00029 2.09520 R14 4.20740 0.00022 0.00000 0.05008 0.05010 4.25750 R15 2.05142 -0.00004 0.00000 -0.00073 -0.00073 2.05069 R16 2.65810 0.00077 0.00000 -0.00191 -0.00188 2.65622 R17 2.05077 -0.00002 0.00000 0.00041 0.00041 2.05118 R18 2.02934 -0.00037 0.00000 -0.00205 -0.00187 2.02747 R19 2.64700 -0.00107 0.00000 0.00082 0.00089 2.64789 R20 2.67083 -0.00004 0.00000 -0.00350 -0.00349 2.66733 R21 2.02689 0.00015 0.00000 0.00258 0.00258 2.02948 R22 2.66638 -0.00004 0.00000 0.00499 0.00507 2.67145 R23 2.74514 0.00019 0.00000 -0.00137 -0.00139 2.74375 R24 2.74406 -0.00005 0.00000 0.00086 0.00083 2.74489 R25 2.07480 0.00002 0.00000 0.00022 0.00022 2.07502 R26 2.07414 0.00033 0.00000 0.00016 0.00027 2.07441 A1 1.96961 -0.00024 0.00000 -0.00126 -0.00140 1.96820 A2 1.88321 0.00012 0.00000 -0.00061 -0.00053 1.88268 A3 1.91880 0.00002 0.00000 0.00013 0.00014 1.91894 A4 1.91203 -0.00005 0.00000 0.00030 0.00031 1.91234 A5 1.92976 0.00018 0.00000 0.00068 0.00075 1.93051 A6 1.84571 -0.00003 0.00000 0.00087 0.00085 1.84656 A7 2.09981 0.00002 0.00000 -0.00607 -0.00618 2.09363 A8 2.00445 0.00004 0.00000 -0.00069 -0.00077 2.00368 A9 2.10772 0.00000 0.00000 -0.00181 -0.00188 2.10584 A10 2.09628 -0.00022 0.00000 0.00522 0.00516 2.10144 A11 2.00352 -0.00004 0.00000 0.00006 0.00008 2.00360 A12 1.70534 0.00016 0.00000 -0.01612 -0.01628 1.68906 A13 2.15738 0.00001 0.00000 -0.02261 -0.02296 2.13442 A14 2.10642 0.00021 0.00000 -0.00025 -0.00028 2.10613 A15 1.67032 0.00010 0.00000 -0.00568 -0.00550 1.66481 A16 1.53636 0.00026 0.00000 0.00830 0.00852 1.54488 A17 1.70498 -0.00015 0.00000 0.00970 0.00965 1.71463 A18 1.38606 -0.00009 0.00000 0.00092 0.00101 1.38707 A19 1.96876 0.00046 0.00000 -0.00048 -0.00059 1.96817 A20 1.91271 -0.00029 0.00000 -0.00015 -0.00019 1.91253 A21 1.93057 -0.00005 0.00000 -0.00120 -0.00106 1.92951 A22 1.88439 -0.00009 0.00000 0.00099 0.00113 1.88552 A23 1.91789 -0.00022 0.00000 -0.00004 -0.00021 1.91769 A24 1.84481 0.00017 0.00000 0.00104 0.00108 1.84590 A25 2.16151 0.00013 0.00000 -0.01830 -0.01853 2.14299 A26 2.11477 -0.00009 0.00000 -0.00026 -0.00025 2.11453 A27 2.05945 0.00020 0.00000 -0.00233 -0.00238 2.05707 A28 2.09596 -0.00008 0.00000 0.00239 0.00242 2.09837 A29 2.05802 -0.00008 0.00000 0.00085 0.00084 2.05885 A30 2.11386 0.00007 0.00000 0.00098 0.00099 2.11485 A31 2.09802 0.00003 0.00000 -0.00109 -0.00110 2.09693 A32 1.88340 0.00069 0.00000 -0.00768 -0.00766 1.87574 A33 1.78730 -0.00045 0.00000 0.00818 0.00796 1.79526 A34 2.29886 -0.00025 0.00000 0.00471 0.00466 2.30352 A35 1.94080 -0.00002 0.00000 0.00058 0.00048 1.94128 A36 1.90457 0.00020 0.00000 0.00284 0.00291 1.90748 A37 2.30651 -0.00002 0.00000 -0.01196 -0.01233 2.29418 A38 1.90739 0.00013 0.00000 -0.00355 -0.00371 1.90367 A39 1.94259 0.00004 0.00000 -0.00644 -0.00689 1.93569 A40 1.87414 -0.00007 0.00000 0.00091 0.00101 1.87516 A41 1.87408 -0.00006 0.00000 0.00027 0.00027 1.87435 A42 1.86146 -0.00022 0.00000 -0.00007 -0.00012 1.86135 A43 1.88896 -0.00019 0.00000 0.00003 0.00004 1.88900 A44 1.89509 0.00058 0.00000 0.00314 0.00314 1.89823 A45 1.88858 0.00016 0.00000 -0.00006 -0.00006 1.88852 A46 1.89813 -0.00019 0.00000 -0.00127 -0.00131 1.89681 A47 2.02508 -0.00015 0.00000 -0.00166 -0.00161 2.02347 A48 1.83131 0.00011 0.00000 -0.01683 -0.01712 1.81419 D1 -0.57911 0.00024 0.00000 -0.02975 -0.02968 -0.60880 D2 2.95588 0.00010 0.00000 -0.00689 -0.00688 2.94899 D3 1.53588 0.00011 0.00000 -0.03059 -0.03055 1.50533 D4 -1.21232 -0.00004 0.00000 -0.00773 -0.00775 -1.22006 D5 -2.74236 0.00016 0.00000 -0.02983 -0.02976 -2.77212 D6 0.79263 0.00001 0.00000 -0.00697 -0.00696 0.78567 D7 -0.00679 -0.00001 0.00000 0.03146 0.03140 0.02462 D8 2.09316 -0.00002 0.00000 0.03228 0.03231 2.12548 D9 -2.16280 -0.00002 0.00000 0.03276 0.03290 -2.12989 D10 -2.10533 0.00003 0.00000 0.03285 0.03278 -2.07255 D11 -0.00538 0.00002 0.00000 0.03367 0.03369 0.02832 D12 2.02184 0.00002 0.00000 0.03415 0.03428 2.05613 D13 2.15041 -0.00001 0.00000 0.03122 0.03113 2.18155 D14 -2.03282 -0.00002 0.00000 0.03205 0.03205 -2.00077 D15 -0.00560 -0.00002 0.00000 0.03252 0.03263 0.02704 D16 -2.70436 -0.00003 0.00000 0.01477 0.01469 -2.68967 D17 0.60968 -0.00021 0.00000 0.01591 0.01586 0.62555 D18 0.02046 0.00013 0.00000 -0.00928 -0.00928 0.01118 D19 -2.94868 -0.00005 0.00000 -0.00815 -0.00812 -2.95679 D20 0.59116 -0.00006 0.00000 -0.02199 -0.02203 0.56912 D21 -1.52496 0.00007 0.00000 -0.02217 -0.02220 -1.54716 D22 2.75417 0.00004 0.00000 -0.02392 -0.02399 2.73018 D23 -2.95891 -0.00012 0.00000 -0.00948 -0.00944 -2.96836 D24 1.20815 0.00001 0.00000 -0.00966 -0.00961 1.19854 D25 -0.79590 -0.00003 0.00000 -0.01141 -0.01140 -0.80730 D26 -1.17528 -0.00022 0.00000 -0.00662 -0.00671 -1.18198 D27 2.99179 -0.00009 0.00000 -0.00680 -0.00687 2.98492 D28 0.98774 -0.00013 0.00000 -0.00855 -0.00867 0.97907 D29 -1.32402 -0.00026 0.00000 -0.01967 -0.01959 -1.34361 D30 2.84305 -0.00013 0.00000 -0.01985 -0.01976 2.82329 D31 0.83900 -0.00016 0.00000 -0.02160 -0.02155 0.81745 D32 -0.61874 0.00013 0.00000 0.00765 0.00777 -0.61096 D33 2.69699 0.00003 0.00000 0.00293 0.00304 2.70003 D34 2.95556 0.00026 0.00000 -0.00579 -0.00575 2.94981 D35 -0.01190 0.00016 0.00000 -0.01051 -0.01049 -0.02238 D36 1.16745 0.00033 0.00000 -0.01365 -0.01366 1.15379 D37 -1.80000 0.00023 0.00000 -0.01837 -0.01840 -1.81840 D38 1.62113 0.00024 0.00000 -0.01205 -0.01224 1.60889 D39 -1.34633 0.00014 0.00000 -0.01677 -0.01697 -1.36331 D40 1.08430 0.00033 0.00000 0.03222 0.03229 1.11659 D41 -0.92393 0.00004 0.00000 0.02830 0.02843 -0.89550 D42 -1.03597 0.00050 0.00000 0.03132 0.03127 -1.00470 D43 -3.04420 0.00021 0.00000 0.02740 0.02740 -3.01680 D44 3.11658 0.00030 0.00000 0.03088 0.03085 -3.13575 D45 1.10835 0.00000 0.00000 0.02696 0.02698 1.13534 D46 0.47643 0.00045 0.00000 -0.03536 -0.03522 0.44121 D47 -1.70866 0.00005 0.00000 -0.03387 -0.03357 -1.74222 D48 2.54542 0.00017 0.00000 -0.03557 -0.03537 2.51005 D49 1.19784 0.00029 0.00000 0.04272 0.04272 1.24056 D50 0.00392 0.00023 0.00000 -0.00541 -0.00549 -0.00157 D51 2.97302 0.00033 0.00000 -0.00052 -0.00059 2.97243 D52 -2.96715 0.00004 0.00000 -0.00402 -0.00407 -2.97122 D53 0.00195 0.00015 0.00000 0.00087 0.00083 0.00279 D54 1.79863 0.00013 0.00000 0.03401 0.03405 1.83268 D55 -1.92396 0.00047 0.00000 -0.01346 -0.01322 -1.93718 D56 -0.01968 -0.00005 0.00000 0.05719 0.05714 0.03746 D57 2.54091 0.00028 0.00000 0.00972 0.00987 2.55079 D58 -2.55511 0.00005 0.00000 0.04108 0.04088 -2.51423 D59 0.00549 0.00038 0.00000 -0.00639 -0.00638 -0.00090 D60 1.94295 0.00028 0.00000 0.00408 0.00402 1.94698 D61 -2.71774 -0.00018 0.00000 -0.00623 -0.00633 -2.72407 D62 -0.04980 -0.00036 0.00000 0.00772 0.00770 -0.04211 D63 0.04108 -0.00025 0.00000 0.00248 0.00248 0.04356 D64 2.73070 -0.00002 0.00000 -0.03666 -0.03665 2.69405 D65 -0.07026 0.00004 0.00000 0.00225 0.00222 -0.06805 D66 -2.09877 0.00006 0.00000 0.00234 0.00232 -2.09644 D67 1.97246 -0.00001 0.00000 0.00232 0.00221 1.97468 D68 0.07352 0.00019 0.00000 -0.00608 -0.00604 0.06748 D69 2.10228 -0.00007 0.00000 -0.00611 -0.00607 2.09621 D70 -1.96719 -0.00028 0.00000 -0.00907 -0.00899 -1.97618 D71 -1.55903 -0.00010 0.00000 -0.01504 -0.01497 -1.57399 D72 0.46008 -0.00016 0.00000 -0.01412 -0.01412 0.44596 D73 2.59306 -0.00021 0.00000 -0.01638 -0.01636 2.57670 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.091318 0.001800 NO RMS Displacement 0.022731 0.001200 NO Predicted change in Energy=-3.129856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724744 0.880325 1.358720 2 6 0 1.126964 1.315345 -0.027466 3 6 0 1.050642 -1.377635 0.245668 4 6 0 0.662711 -0.652101 1.508399 5 1 0 1.466024 1.294128 2.074162 6 1 0 -0.246672 1.338629 1.631865 7 1 0 1.352286 -0.975186 2.315981 8 1 0 -0.349041 -0.971075 1.830738 9 6 0 2.042822 0.560626 -0.754275 10 1 0 2.656662 1.013594 -1.526049 11 6 0 2.001612 -0.837206 -0.612455 12 1 0 2.586109 -1.469606 -1.273216 13 1 0 0.857800 -2.449799 0.257107 14 1 0 1.000562 2.379108 -0.227458 15 6 0 -0.651232 -0.770088 -0.929849 16 1 0 -0.415485 -1.572906 -1.601413 17 6 0 -0.587267 0.622172 -1.074394 18 1 0 -0.312339 1.238232 -1.910013 19 8 0 -1.639708 1.211933 -0.337499 20 8 0 -1.742262 -1.102946 -0.098485 21 6 0 -2.350889 0.141532 0.338200 22 1 0 -3.393971 0.152108 -0.004707 23 1 0 -2.200226 0.245774 1.420534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507493 0.000000 3 C 2.538401 2.707872 0.000000 4 C 1.540967 2.538750 1.507110 0.000000 5 H 1.110219 2.128908 3.264085 2.180185 0.000000 6 H 1.108287 2.154250 3.314010 2.192083 1.769445 7 H 2.180155 3.284668 2.130528 1.109994 2.284994 8 H 2.191688 3.295334 2.153335 1.108733 2.912879 9 C 2.510833 1.391635 2.396073 2.914636 2.978385 10 H 3.474473 2.162587 3.381753 3.994778 3.802346 11 C 2.909611 2.395976 1.390245 2.514943 3.470929 12 H 3.989229 3.381857 2.161741 3.479246 4.483052 13 H 3.510126 3.785465 1.089429 2.198979 4.205784 14 H 2.199634 1.089755 3.786750 3.509354 2.586753 15 C 3.139222 2.885360 2.155766 2.772258 4.215191 16 H 4.010094 3.632967 2.366298 3.417795 5.026909 17 C 2.776340 2.124886 2.902506 3.139592 3.818500 18 H 3.447935 2.370976 3.653415 4.026117 4.363411 19 O 2.928781 2.785909 3.779409 3.490429 3.932993 20 O 3.484670 3.753083 2.827403 2.927325 4.556255 21 C 3.323672 3.688768 3.726506 3.328815 4.348663 22 H 4.399210 4.668243 4.707164 4.403739 5.407907 23 H 2.993648 3.782972 3.818889 3.001718 3.868807 6 7 8 9 10 6 H 0.000000 7 H 2.894550 0.000000 8 H 2.320510 1.769178 0.000000 9 C 3.397165 3.501718 3.840496 0.000000 10 H 4.302025 4.518610 4.923533 1.085180 0.000000 11 C 3.850456 3.002732 3.393034 1.405613 2.165457 12 H 4.934606 3.827415 4.300950 2.164788 2.497035 13 H 4.178757 2.580303 2.473743 3.389666 4.290762 14 H 2.468860 4.224225 4.157081 2.161184 2.508712 15 C 3.342564 3.819890 2.784341 3.009909 3.805146 16 H 4.354265 4.339154 3.485151 3.363462 4.016683 17 C 2.820134 4.219960 3.321894 2.650214 3.298527 18 H 3.543909 5.052645 4.344606 2.709551 3.002142 19 O 2.415573 4.558121 3.336555 3.762835 4.462150 20 O 3.345473 3.927110 2.383350 4.186215 5.086080 21 C 2.744876 4.344213 2.733672 4.546849 5.414008 22 H 3.740547 5.402161 3.728539 5.503404 6.298159 23 H 2.248415 3.861724 2.252971 4.778324 5.732474 11 12 13 14 15 11 C 0.000000 12 H 1.085436 0.000000 13 H 2.159838 2.507931 0.000000 14 H 3.390428 4.291873 4.855258 0.000000 15 C 2.672606 3.329805 2.550975 3.624805 0.000000 16 H 2.713235 3.021250 2.417498 4.417166 1.072890 17 C 3.007568 3.805967 3.646659 2.515021 1.401203 18 H 3.368303 4.017325 4.434773 2.419979 2.260292 19 O 4.187336 5.091537 4.472067 2.888846 2.292678 20 O 3.788321 4.499914 2.949709 4.434458 1.411491 21 C 4.561352 5.437498 4.125198 4.069268 2.308210 22 H 5.519096 6.324590 4.991596 4.931639 3.037919 23 H 4.791798 5.753940 4.239246 4.184739 2.992601 16 17 18 19 20 16 H 0.000000 17 C 2.263984 0.000000 18 H 2.829906 1.073953 0.000000 19 O 3.294166 1.413671 2.058009 0.000000 20 O 2.059124 2.294001 3.287465 2.329444 0.000000 21 C 3.232211 2.310151 3.226902 1.451931 1.452531 22 H 3.794276 3.040194 3.782369 2.076395 2.076559 23 H 3.952855 2.994659 3.954951 2.082864 2.082353 21 22 23 21 C 0.000000 22 H 1.098052 0.000000 23 H 1.097731 1.861481 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 -0.697914 -0.737981 1.452996 2 6 0 -1.067294 -1.353183 0.127243 3 6 0 -1.111791 1.353836 0.075867 4 6 0 -0.704596 0.802577 1.418136 5 1 0 -1.427190 -1.095978 2.209687 6 1 0 0.289991 -1.116454 1.783303 7 1 0 -1.415425 1.188768 2.178178 8 1 0 0.289040 1.202710 1.704266 9 6 0 -2.008327 -0.732488 -0.688749 10 1 0 -2.594245 -1.301476 -1.403289 11 6 0 -2.029831 0.672708 -0.715365 12 1 0 -2.635109 1.194793 -1.449692 13 1 0 -0.966277 2.427215 -0.040488 14 1 0 -0.892437 -2.426507 0.056776 15 6 0 0.626338 0.686758 -1.010983 16 1 0 0.362088 1.392163 -1.774965 17 6 0 0.624893 -0.714253 -0.987840 18 1 0 0.385312 -1.437486 -1.744749 19 8 0 1.695039 -1.164029 -0.181022 20 8 0 1.693659 1.165074 -0.220828 21 6 0 2.352046 0.010202 0.364530 22 1 0 3.397844 0.005330 0.029864 23 1 0 2.195680 0.029507 1.450895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8978899 1.1012002 1.0272057 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5458597164 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 0.025535 0.000071 -0.007190 Ang= 3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540938443629E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104312 -0.000060350 0.000171084 2 6 -0.001892237 0.000244361 -0.001112182 3 6 -0.002091630 -0.000152420 -0.000162559 4 6 0.000298624 0.000045646 0.000052787 5 1 -0.000042673 0.000005290 0.000036154 6 1 -0.000033180 -0.000016304 -0.000011489 7 1 0.000020058 -0.000004199 -0.000008470 8 1 0.000022070 -0.000140954 0.000075237 9 6 0.001216256 -0.001231159 -0.000546482 10 1 0.000062917 -0.000007244 0.000004289 11 6 0.000945732 0.001012810 -0.000428971 12 1 -0.000057057 -0.000057668 -0.000028072 13 1 0.000023337 0.000002883 0.000002634 14 1 0.000161391 0.000178814 0.000124117 15 6 0.001091473 -0.001892178 0.000611381 16 1 -0.000029430 -0.000057289 -0.000163853 17 6 0.000600823 0.001895325 0.001384535 18 1 0.000470386 0.000029527 -0.000012144 19 8 -0.000698147 0.000040381 0.000083112 20 8 0.000199203 -0.000023640 0.000020326 21 6 -0.000055337 0.000127194 -0.000074887 22 1 0.000001832 -0.000028544 -0.000020888 23 1 -0.000110099 0.000089718 0.000004340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091630 RMS 0.000623290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850381 RMS 0.000411255 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08833 0.00009 0.00336 0.00372 0.00465 Eigenvalues --- 0.00974 0.01078 0.01212 0.01490 0.01746 Eigenvalues --- 0.01923 0.01991 0.02336 0.02421 0.02492 Eigenvalues --- 0.02693 0.03408 0.03472 0.03868 0.04007 Eigenvalues --- 0.04508 0.04937 0.05322 0.05509 0.05901 Eigenvalues --- 0.06141 0.06619 0.07504 0.07577 0.07948 Eigenvalues --- 0.08882 0.09951 0.10319 0.10607 0.10765 Eigenvalues --- 0.13585 0.14718 0.15917 0.20655 0.22834 Eigenvalues --- 0.22986 0.23972 0.24279 0.24892 0.24962 Eigenvalues --- 0.25142 0.25664 0.26446 0.26631 0.26933 Eigenvalues --- 0.27394 0.28055 0.28830 0.31167 0.32545 Eigenvalues --- 0.33566 0.34697 0.37973 0.39925 0.45918 Eigenvalues --- 0.58166 0.58891 0.67811 Eigenvectors required to have negative eigenvalues: R10 D58 D57 D54 D64 1 0.50689 -0.27242 0.27050 -0.22654 0.20520 D61 D1 D17 D16 D3 1 -0.19913 0.19131 -0.17801 -0.16180 0.15440 RFO step: Lambda0=7.086252298D-05 Lambda=-1.16208630D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01194680 RMS(Int)= 0.00007031 Iteration 2 RMS(Cart)= 0.00007594 RMS(Int)= 0.00002388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84875 0.00089 0.00000 0.00256 0.00255 2.85130 R2 2.91201 0.00021 0.00000 0.00019 0.00019 2.91219 R3 2.09801 0.00000 0.00000 0.00004 0.00004 2.09805 R4 2.09436 0.00002 0.00000 -0.00011 -0.00011 2.09425 R5 2.62981 0.00111 0.00000 0.00046 0.00046 2.63027 R6 2.05934 0.00013 0.00000 0.00056 0.00056 2.05990 R7 2.84802 -0.00028 0.00000 -0.00137 -0.00136 2.84667 R8 2.62718 0.00103 0.00000 -0.00220 -0.00219 2.62499 R9 2.05872 -0.00001 0.00000 -0.00067 -0.00067 2.05805 R10 4.07381 -0.00164 0.00000 0.03065 0.03057 4.10438 R11 4.47166 -0.00045 0.00000 0.00286 0.00288 4.47453 R12 2.09758 0.00001 0.00000 -0.00003 -0.00003 2.09755 R13 2.09520 0.00016 0.00000 0.00069 0.00070 2.09590 R14 4.25750 -0.00012 0.00000 0.00355 0.00360 4.26109 R15 2.05069 0.00003 0.00000 -0.00032 -0.00032 2.05037 R16 2.65622 -0.00098 0.00000 0.00163 0.00163 2.65786 R17 2.05118 0.00002 0.00000 0.00053 0.00053 2.05171 R18 2.02747 0.00062 0.00000 -0.00093 -0.00090 2.02657 R19 2.64789 0.00185 0.00000 -0.00099 -0.00099 2.64690 R20 2.66733 -0.00020 0.00000 -0.00245 -0.00246 2.66487 R21 2.02948 0.00015 0.00000 0.00097 0.00097 2.03045 R22 2.67145 0.00048 0.00000 0.00175 0.00175 2.67320 R23 2.74375 -0.00011 0.00000 -0.00104 -0.00103 2.74272 R24 2.74489 0.00026 0.00000 0.00151 0.00148 2.74637 R25 2.07502 0.00000 0.00000 0.00008 0.00008 2.07510 R26 2.07441 -0.00032 0.00000 -0.00017 -0.00016 2.07426 A1 1.96820 0.00020 0.00000 0.00119 0.00120 1.96940 A2 1.88268 -0.00005 0.00000 -0.00173 -0.00173 1.88095 A3 1.91894 -0.00005 0.00000 0.00125 0.00125 1.92019 A4 1.91234 0.00007 0.00000 -0.00091 -0.00091 1.91143 A5 1.93051 -0.00019 0.00000 -0.00014 -0.00014 1.93037 A6 1.84656 0.00002 0.00000 0.00022 0.00022 1.84678 A7 2.09363 -0.00020 0.00000 -0.00210 -0.00211 2.09152 A8 2.00368 0.00001 0.00000 -0.00178 -0.00180 2.00189 A9 2.10584 0.00005 0.00000 -0.00040 -0.00043 2.10541 A10 2.10144 0.00041 0.00000 0.00178 0.00174 2.10318 A11 2.00360 0.00000 0.00000 0.00229 0.00228 2.00588 A12 1.68906 -0.00038 0.00000 -0.00764 -0.00764 1.68143 A13 2.13442 -0.00017 0.00000 -0.00582 -0.00592 2.12850 A14 2.10613 -0.00038 0.00000 0.00058 0.00055 2.10669 A15 1.66481 -0.00015 0.00000 -0.00346 -0.00344 1.66137 A16 1.54488 -0.00033 0.00000 -0.00965 -0.00963 1.53525 A17 1.71463 0.00045 0.00000 -0.00053 -0.00054 1.71409 A18 1.38707 0.00027 0.00000 0.00507 0.00511 1.39218 A19 1.96817 -0.00053 0.00000 -0.00014 -0.00013 1.96804 A20 1.91253 0.00050 0.00000 0.00021 0.00020 1.91273 A21 1.92951 -0.00010 0.00000 0.00226 0.00225 1.93176 A22 1.88552 -0.00004 0.00000 0.00088 0.00089 1.88640 A23 1.91769 0.00039 0.00000 -0.00267 -0.00268 1.91500 A24 1.84590 -0.00019 0.00000 -0.00059 -0.00058 1.84532 A25 2.14299 -0.00025 0.00000 0.01696 0.01695 2.15993 A26 2.11453 0.00015 0.00000 0.00099 0.00099 2.11551 A27 2.05707 -0.00036 0.00000 -0.00113 -0.00113 2.05594 A28 2.09837 0.00016 0.00000 -0.00007 -0.00007 2.09830 A29 2.05885 0.00017 0.00000 0.00233 0.00234 2.06119 A30 2.11485 -0.00008 0.00000 -0.00132 -0.00133 2.11353 A31 2.09693 -0.00013 0.00000 -0.00122 -0.00123 2.09570 A32 1.87574 -0.00118 0.00000 -0.00040 -0.00041 1.87533 A33 1.79526 0.00079 0.00000 -0.00560 -0.00565 1.78961 A34 2.30352 0.00047 0.00000 0.00549 0.00540 2.30892 A35 1.94128 -0.00010 0.00000 0.00430 0.00421 1.94548 A36 1.90748 -0.00026 0.00000 0.00074 0.00072 1.90820 A37 2.29418 -0.00005 0.00000 -0.00011 -0.00011 2.29407 A38 1.90367 -0.00026 0.00000 -0.00001 -0.00002 1.90366 A39 1.93569 0.00009 0.00000 0.00036 0.00038 1.93608 A40 1.87516 0.00001 0.00000 -0.00069 -0.00071 1.87445 A41 1.87435 0.00021 0.00000 0.00019 0.00017 1.87452 A42 1.86135 0.00031 0.00000 0.00016 0.00016 1.86151 A43 1.88900 0.00030 0.00000 0.00071 0.00070 1.88970 A44 1.89823 -0.00076 0.00000 -0.00108 -0.00107 1.89716 A45 1.88852 -0.00023 0.00000 -0.00079 -0.00078 1.88774 A46 1.89681 0.00025 0.00000 0.00092 0.00088 1.89770 A47 2.02347 0.00015 0.00000 0.00009 0.00011 2.02358 A48 1.81419 -0.00025 0.00000 -0.00418 -0.00420 1.81000 D1 -0.60880 -0.00038 0.00000 -0.00319 -0.00318 -0.61198 D2 2.94899 -0.00006 0.00000 0.00743 0.00743 2.95642 D3 1.50533 -0.00021 0.00000 -0.00476 -0.00476 1.50057 D4 -1.22006 0.00012 0.00000 0.00586 0.00585 -1.21421 D5 -2.77212 -0.00023 0.00000 -0.00480 -0.00479 -2.77692 D6 0.78567 0.00009 0.00000 0.00582 0.00582 0.79148 D7 0.02462 0.00007 0.00000 0.00521 0.00520 0.02982 D8 2.12548 0.00002 0.00000 0.00638 0.00638 2.13186 D9 -2.12989 0.00003 0.00000 0.00710 0.00711 -2.12279 D10 -2.07255 -0.00004 0.00000 0.00725 0.00724 -2.06531 D11 0.02832 -0.00009 0.00000 0.00842 0.00842 0.03674 D12 2.05613 -0.00009 0.00000 0.00914 0.00915 2.06527 D13 2.18155 0.00001 0.00000 0.00760 0.00759 2.18914 D14 -2.00077 -0.00004 0.00000 0.00877 0.00877 -1.99200 D15 0.02704 -0.00004 0.00000 0.00949 0.00950 0.03654 D16 -2.68967 0.00005 0.00000 0.00100 0.00100 -2.68867 D17 0.62555 0.00038 0.00000 0.00238 0.00237 0.62792 D18 0.01118 -0.00031 0.00000 -0.01060 -0.01061 0.00057 D19 -2.95679 0.00002 0.00000 -0.00923 -0.00923 -2.96602 D20 0.56912 0.00021 0.00000 -0.00707 -0.00707 0.56205 D21 -1.54716 -0.00005 0.00000 -0.00785 -0.00786 -1.55502 D22 2.73018 -0.00001 0.00000 -0.00623 -0.00625 2.72393 D23 -2.96836 0.00022 0.00000 0.00523 0.00524 -2.96311 D24 1.19854 -0.00005 0.00000 0.00444 0.00446 1.20300 D25 -0.80730 0.00000 0.00000 0.00607 0.00607 -0.80123 D26 -1.18198 0.00053 0.00000 0.00133 0.00132 -1.18066 D27 2.98492 0.00026 0.00000 0.00055 0.00054 2.98545 D28 0.97907 0.00031 0.00000 0.00217 0.00215 0.98122 D29 -1.34361 0.00048 0.00000 0.01035 0.01033 -1.33327 D30 2.82329 0.00021 0.00000 0.00956 0.00955 2.83284 D31 0.81745 0.00026 0.00000 0.01119 0.01116 0.82861 D32 -0.61096 -0.00027 0.00000 0.00643 0.00644 -0.60452 D33 2.70003 0.00001 0.00000 0.00796 0.00798 2.70801 D34 2.94981 -0.00038 0.00000 -0.00700 -0.00700 2.94281 D35 -0.02238 -0.00010 0.00000 -0.00547 -0.00546 -0.02785 D36 1.15379 -0.00073 0.00000 -0.00433 -0.00432 1.14947 D37 -1.81840 -0.00045 0.00000 -0.00280 -0.00278 -1.82118 D38 1.60889 -0.00055 0.00000 -0.00692 -0.00697 1.60192 D39 -1.36331 -0.00027 0.00000 -0.00538 -0.00544 -1.36874 D40 1.11659 -0.00038 0.00000 -0.01640 -0.01643 1.10016 D41 -0.89550 0.00002 0.00000 -0.01452 -0.01452 -0.91002 D42 -1.00470 -0.00070 0.00000 -0.01614 -0.01618 -1.02089 D43 -3.01680 -0.00030 0.00000 -0.01426 -0.01427 -3.03107 D44 -3.13575 -0.00037 0.00000 -0.01584 -0.01586 3.13158 D45 1.13534 0.00004 0.00000 -0.01396 -0.01394 1.12140 D46 0.44121 -0.00074 0.00000 -0.00549 -0.00549 0.43572 D47 -1.74222 -0.00027 0.00000 -0.00501 -0.00500 -1.74722 D48 2.51005 -0.00031 0.00000 -0.00440 -0.00440 2.50565 D49 1.24056 -0.00065 0.00000 -0.01005 -0.01008 1.23048 D50 -0.00157 -0.00035 0.00000 -0.00489 -0.00489 -0.00646 D51 2.97243 -0.00062 0.00000 -0.00642 -0.00643 2.96600 D52 -2.97122 -0.00003 0.00000 -0.00364 -0.00364 -2.97486 D53 0.00279 -0.00030 0.00000 -0.00517 -0.00518 -0.00239 D54 1.83268 -0.00039 0.00000 -0.00339 -0.00336 1.82932 D55 -1.93718 -0.00079 0.00000 -0.00280 -0.00274 -1.93991 D56 0.03746 -0.00005 0.00000 0.01296 0.01299 0.05045 D57 2.55079 -0.00045 0.00000 0.01356 0.01362 2.56441 D58 -2.51423 -0.00019 0.00000 -0.00973 -0.00977 -2.52400 D59 -0.00090 -0.00059 0.00000 -0.00914 -0.00914 -0.01004 D60 1.94698 -0.00047 0.00000 0.00751 0.00747 1.95445 D61 -2.72407 0.00027 0.00000 -0.00803 -0.00805 -2.73212 D62 -0.04211 0.00060 0.00000 0.01037 0.01037 -0.03174 D63 0.04356 0.00034 0.00000 0.00417 0.00417 0.04773 D64 2.69405 0.00000 0.00000 0.00448 0.00450 2.69855 D65 -0.06805 0.00002 0.00000 0.00220 0.00219 -0.06585 D66 -2.09644 -0.00003 0.00000 0.00269 0.00267 -2.09377 D67 1.97468 0.00009 0.00000 0.00282 0.00277 1.97745 D68 0.06748 -0.00036 0.00000 -0.00759 -0.00758 0.05990 D69 2.09621 0.00004 0.00000 -0.00708 -0.00707 2.08913 D70 -1.97618 0.00024 0.00000 -0.00688 -0.00687 -1.98305 D71 -1.57399 0.00027 0.00000 0.00850 0.00849 -1.56550 D72 0.44596 0.00036 0.00000 0.00861 0.00859 0.45455 D73 2.57670 0.00036 0.00000 0.00836 0.00834 2.58504 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.046013 0.001800 NO RMS Displacement 0.011959 0.001200 NO Predicted change in Energy=-2.297540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729424 0.883473 1.351128 2 6 0 1.133046 1.313165 -0.037778 3 6 0 1.056430 -1.380089 0.251266 4 6 0 0.663528 -0.648181 1.507911 5 1 0 1.473448 1.297581 2.063575 6 1 0 -0.240101 1.345517 1.624461 7 1 0 1.347243 -0.968795 2.321417 8 1 0 -0.350667 -0.966239 1.824710 9 6 0 2.050545 0.553965 -0.758288 10 1 0 2.667069 1.001486 -1.530862 11 6 0 2.005781 -0.843895 -0.609422 12 1 0 2.587178 -1.480256 -1.269580 13 1 0 0.857686 -2.450817 0.262488 14 1 0 1.015122 2.378282 -0.237352 15 6 0 -0.655216 -0.759315 -0.932899 16 1 0 -0.403405 -1.556463 -1.604629 17 6 0 -0.595124 0.634335 -1.059503 18 1 0 -0.315785 1.261955 -1.885665 19 8 0 -1.655540 1.211572 -0.322347 20 8 0 -1.742515 -1.106380 -0.104672 21 6 0 -2.363348 0.130592 0.338716 22 1 0 -3.404147 0.135779 -0.011315 23 1 0 -2.220805 0.227684 1.422731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508843 0.000000 3 C 2.537782 2.709803 0.000000 4 C 1.541066 2.540961 1.506392 0.000000 5 H 1.110243 2.128803 3.260105 2.179615 0.000000 6 H 1.108230 2.156298 3.315959 2.192022 1.769568 7 H 2.180379 3.289228 2.130554 1.109978 2.284484 8 H 2.193697 3.296354 2.151027 1.109105 2.917076 9 C 2.510691 1.391877 2.397505 2.916270 2.974713 10 H 3.474804 2.163254 3.382608 3.996213 3.798998 11 C 2.908031 2.396111 1.389085 2.514567 3.466152 12 H 3.988305 3.381573 2.160138 3.479545 4.479587 13 H 3.509854 3.785967 1.089075 2.199607 4.203994 14 H 2.199851 1.090050 3.790225 3.511273 2.583068 15 C 3.135723 2.879982 2.171943 2.776507 4.211993 16 H 3.996635 3.612544 2.367821 3.413390 5.012372 17 C 2.761818 2.119270 2.916103 3.133795 3.804275 18 H 3.422358 2.348706 3.664675 4.015474 4.335795 19 O 2.931931 2.804909 3.794802 3.490931 3.935808 20 O 3.491325 3.758661 2.834731 2.932476 4.563195 21 C 3.340216 3.710122 3.739611 3.336988 4.365548 22 H 4.416074 4.687544 4.718427 4.412327 5.426407 23 H 3.023084 3.815715 3.833736 3.015589 3.899086 6 7 8 9 10 6 H 0.000000 7 H 2.891617 0.000000 8 H 2.323045 1.769074 0.000000 9 C 3.398691 3.506852 3.840405 0.000000 10 H 4.304191 4.523715 4.923264 1.085010 0.000000 11 C 3.850681 3.006508 3.390105 1.406477 2.166052 12 H 4.934975 3.833313 4.297648 2.165053 2.496737 13 H 4.179983 2.583649 2.470754 3.390223 4.290497 14 H 2.471545 4.226171 4.159723 2.161390 2.509515 15 C 3.338072 3.826786 2.782080 3.012696 3.807303 16 H 4.344557 4.338659 3.480160 3.345456 3.997044 17 C 2.799193 4.215855 3.307609 2.663974 3.316457 18 H 3.511936 5.043951 4.328157 2.715095 3.015153 19 O 2.410699 4.556335 3.324967 3.789136 4.493283 20 O 3.355436 3.930832 2.383148 4.191809 5.091321 21 C 2.763577 4.348361 2.731685 4.567835 5.436808 22 H 3.761704 5.407165 3.729500 5.521459 6.318081 23 H 2.283295 3.869130 2.254873 4.807050 5.763141 11 12 13 14 15 11 C 0.000000 12 H 1.085719 0.000000 13 H 2.158830 2.506065 0.000000 14 H 3.391499 4.292455 4.857450 0.000000 15 C 2.681920 3.338596 2.564956 3.621924 0.000000 16 H 2.702290 3.010258 2.424118 4.400442 1.072415 17 C 3.025301 3.826575 3.657388 2.512007 1.400679 18 H 3.384238 4.040603 4.447052 2.394668 2.260202 19 O 4.208637 5.113105 4.480115 2.915625 2.292994 20 O 3.791226 4.499226 2.950147 4.445789 1.410189 21 C 4.575793 5.448776 4.128505 4.098539 2.307955 22 H 5.530354 6.331728 4.992862 4.960832 3.034326 23 H 4.810609 5.769081 4.242363 4.225183 2.995702 16 17 18 19 20 16 H 0.000000 17 C 2.265727 0.000000 18 H 2.833750 1.074468 0.000000 19 O 3.297591 1.414596 2.059477 0.000000 20 O 2.060500 2.293098 3.288846 2.329775 0.000000 21 C 3.234830 2.309846 3.228060 1.451384 1.453316 22 H 3.795627 3.039386 3.784104 2.076464 2.076703 23 H 3.956138 2.994944 3.955288 2.081552 2.083614 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.097649 1.861514 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 -0.700486 -0.745432 1.445143 2 6 0 -1.073892 -1.353366 0.115635 3 6 0 -1.118932 1.355891 0.085113 4 6 0 -0.703740 0.795430 1.420297 5 1 0 -1.430931 -1.105770 2.199626 6 1 0 0.286412 -1.128063 1.773474 7 1 0 -1.407276 1.178566 2.188603 8 1 0 0.292879 1.193807 1.699869 9 6 0 -2.018515 -0.726266 -0.691678 10 1 0 -2.608596 -1.288877 -1.407583 11 6 0 -2.036890 0.679989 -0.708654 12 1 0 -2.640777 1.207433 -1.440713 13 1 0 -0.967921 2.428331 -0.029571 14 1 0 -0.907344 -2.428194 0.043404 15 6 0 0.627669 0.677515 -1.013309 16 1 0 0.346000 1.377904 -1.775012 17 6 0 0.630373 -0.722631 -0.974761 18 1 0 0.385531 -1.455071 -1.721799 19 8 0 1.709577 -1.160840 -0.172032 20 8 0 1.692068 1.168170 -0.229123 21 6 0 2.363645 0.021151 0.358635 22 1 0 3.406334 0.021539 0.014236 23 1 0 2.217144 0.046070 1.446178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9024338 1.0958978 1.0208681 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2936955545 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000617 -0.000431 -0.000345 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540519054243E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052232 0.000000031 0.000077772 2 6 0.000290113 0.000169296 0.000763931 3 6 0.000221759 0.000011365 -0.000034719 4 6 -0.000066217 -0.000028206 -0.000148499 5 1 -0.000067662 0.000023335 0.000068313 6 1 -0.000026360 -0.000026774 -0.000102134 7 1 0.000056441 0.000003081 -0.000049193 8 1 0.000100298 0.000179711 0.000195596 9 6 -0.000459621 0.000158059 -0.000029495 10 1 -0.000027963 -0.000009733 -0.000011825 11 6 -0.000059912 -0.000204312 -0.000028651 12 1 -0.000018630 0.000024243 -0.000036963 13 1 -0.000040573 -0.000022003 0.000077480 14 1 0.000019579 -0.000007548 -0.000015925 15 6 -0.000187653 0.000255850 -0.000061680 16 1 -0.000013048 -0.000036610 -0.000000822 17 6 -0.000139285 -0.000286653 -0.000768331 18 1 -0.000073850 -0.000014148 -0.000042343 19 8 0.000495631 -0.000004456 -0.000022463 20 8 -0.000044070 -0.000094762 0.000091884 21 6 0.000081760 0.000031660 0.000051434 22 1 0.000001679 0.000025887 -0.000011543 23 1 -0.000094646 -0.000147314 0.000038174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768331 RMS 0.000182587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494251 RMS 0.000168206 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09208 -0.00206 0.00306 0.00374 0.00456 Eigenvalues --- 0.00976 0.01080 0.01214 0.01482 0.01790 Eigenvalues --- 0.01923 0.02017 0.02338 0.02479 0.02540 Eigenvalues --- 0.02694 0.03418 0.03496 0.03917 0.04022 Eigenvalues --- 0.04556 0.04964 0.05323 0.05509 0.05906 Eigenvalues --- 0.06154 0.06637 0.07509 0.07596 0.08242 Eigenvalues --- 0.08915 0.09952 0.10381 0.10606 0.10764 Eigenvalues --- 0.13624 0.14727 0.16228 0.20654 0.22846 Eigenvalues --- 0.22988 0.23997 0.24284 0.24893 0.25015 Eigenvalues --- 0.25142 0.25664 0.26450 0.26658 0.26954 Eigenvalues --- 0.27396 0.28063 0.29185 0.31175 0.32559 Eigenvalues --- 0.33580 0.34708 0.38036 0.39931 0.45922 Eigenvalues --- 0.58177 0.58911 0.67814 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D54 D61 1 -0.52741 -0.28287 0.26315 0.20807 0.20566 D64 D1 D17 D16 R16 1 -0.19494 -0.18268 0.17203 0.15500 -0.15390 RFO step: Lambda0=2.274460825D-06 Lambda=-2.06369059D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.04569782 RMS(Int)= 0.00592418 Iteration 2 RMS(Cart)= 0.00416626 RMS(Int)= 0.00108822 Iteration 3 RMS(Cart)= 0.00003269 RMS(Int)= 0.00108771 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00108771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 -0.00043 0.00000 -0.00480 -0.00519 2.84611 R2 2.91219 -0.00019 0.00000 0.00328 0.00284 2.91503 R3 2.09805 0.00001 0.00000 0.00009 0.00009 2.09814 R4 2.09425 -0.00001 0.00000 0.00183 0.00183 2.09608 R5 2.63027 0.00008 0.00000 -0.01900 -0.01894 2.61133 R6 2.05990 -0.00001 0.00000 -0.00554 -0.00554 2.05436 R7 2.84667 0.00019 0.00000 0.00708 0.00710 2.85377 R8 2.62499 -0.00016 0.00000 0.00869 0.00904 2.63404 R9 2.05805 0.00003 0.00000 0.00568 0.00568 2.06374 R10 4.10438 0.00012 0.00000 -0.22577 -0.22652 3.87786 R11 4.47453 0.00019 0.00000 -0.09223 -0.09144 4.38309 R12 2.09755 0.00000 0.00000 -0.00060 -0.00060 2.09696 R13 2.09590 -0.00018 0.00000 0.00006 -0.00019 2.09572 R14 4.26109 0.00000 0.00000 -0.04710 -0.04701 4.21408 R15 2.05037 -0.00001 0.00000 0.00276 0.00276 2.05313 R16 2.65786 0.00041 0.00000 0.00220 0.00264 2.66050 R17 2.05171 0.00000 0.00000 -0.00200 -0.00200 2.04972 R18 2.02657 -0.00021 0.00000 0.00910 0.00872 2.03530 R19 2.64690 -0.00037 0.00000 -0.00512 -0.00372 2.64318 R20 2.66487 0.00009 0.00000 0.02131 0.02181 2.68668 R21 2.03045 0.00001 0.00000 -0.00912 -0.00912 2.02133 R22 2.67320 -0.00024 0.00000 -0.02083 -0.02017 2.65303 R23 2.74272 0.00025 0.00000 0.00734 0.00634 2.74906 R24 2.74637 0.00004 0.00000 -0.00809 -0.00946 2.73690 R25 2.07510 0.00000 0.00000 -0.00148 -0.00148 2.07362 R26 2.07426 0.00022 0.00000 0.00133 0.00143 2.07568 A1 1.96940 -0.00018 0.00000 0.00826 0.00731 1.97671 A2 1.88095 0.00015 0.00000 0.00280 0.00308 1.88403 A3 1.92019 -0.00004 0.00000 -0.00481 -0.00450 1.91569 A4 1.91143 -0.00002 0.00000 -0.00180 -0.00175 1.90968 A5 1.93037 0.00012 0.00000 -0.00148 -0.00103 1.92934 A6 1.84678 -0.00002 0.00000 -0.00362 -0.00375 1.84303 A7 2.09152 0.00007 0.00000 0.02390 0.02115 2.11266 A8 2.00189 0.00000 0.00000 0.00975 0.00743 2.00932 A9 2.10541 -0.00002 0.00000 0.01460 0.01246 2.11787 A10 2.10318 -0.00015 0.00000 -0.01533 -0.01845 2.08474 A11 2.00588 -0.00016 0.00000 -0.00047 -0.00130 2.00459 A12 1.68143 0.00031 0.00000 0.03230 0.03262 1.71405 A13 2.12850 0.00020 0.00000 0.04309 0.04237 2.17087 A14 2.10669 0.00031 0.00000 -0.02073 -0.02197 2.08472 A15 1.66137 -0.00024 0.00000 0.07004 0.07038 1.73175 A16 1.53525 -0.00002 0.00000 0.06458 0.06463 1.59989 A17 1.71409 -0.00007 0.00000 -0.01039 -0.00996 1.70413 A18 1.39218 -0.00006 0.00000 -0.02617 -0.02551 1.36668 A19 1.96804 0.00042 0.00000 -0.00862 -0.00895 1.95909 A20 1.91273 -0.00017 0.00000 0.00165 0.00149 1.91421 A21 1.93176 -0.00019 0.00000 0.00782 0.00802 1.93978 A22 1.88640 -0.00008 0.00000 -0.00464 -0.00447 1.88193 A23 1.91500 -0.00013 0.00000 0.00121 0.00122 1.91622 A24 1.84532 0.00014 0.00000 0.00304 0.00311 1.84843 A25 2.15993 -0.00026 0.00000 -0.02142 -0.02212 2.13781 A26 2.11551 -0.00010 0.00000 0.00145 0.00134 2.11685 A27 2.05594 0.00027 0.00000 0.00391 0.00408 2.06002 A28 2.09830 -0.00014 0.00000 -0.00417 -0.00429 2.09401 A29 2.06119 -0.00030 0.00000 -0.00303 -0.00258 2.05861 A30 2.11353 0.00013 0.00000 0.00002 -0.00019 2.11334 A31 2.09570 0.00017 0.00000 0.00182 0.00153 2.09723 A32 1.87533 0.00015 0.00000 0.03410 0.03401 1.90934 A33 1.78961 -0.00029 0.00000 0.03535 0.03488 1.82449 A34 2.30892 -0.00015 0.00000 -0.02448 -0.02875 2.28016 A35 1.94548 -0.00009 0.00000 -0.02446 -0.02850 1.91698 A36 1.90820 0.00022 0.00000 -0.01832 -0.01919 1.88902 A37 2.29407 0.00003 0.00000 0.04590 0.04074 2.33482 A38 1.90366 -0.00003 0.00000 0.01869 0.01730 1.92096 A39 1.93608 0.00009 0.00000 0.02066 0.01427 1.95035 A40 1.87445 0.00007 0.00000 -0.00455 -0.00341 1.87104 A41 1.87452 -0.00017 0.00000 0.00329 0.00377 1.87829 A42 1.86151 -0.00010 0.00000 -0.00228 -0.00339 1.85812 A43 1.88970 -0.00011 0.00000 0.00213 0.00221 1.89191 A44 1.89716 0.00034 0.00000 -0.01632 -0.01576 1.88141 A45 1.88774 0.00006 0.00000 0.00201 0.00229 1.89003 A46 1.89770 -0.00008 0.00000 0.00756 0.00761 1.90530 A47 2.02358 -0.00012 0.00000 0.00630 0.00622 2.02980 A48 1.81000 0.00010 0.00000 0.01155 0.01120 1.82120 D1 -0.61198 0.00016 0.00000 0.09088 0.09130 -0.52068 D2 2.95642 0.00004 0.00000 -0.02770 -0.02750 2.92892 D3 1.50057 0.00013 0.00000 0.09573 0.09586 1.59644 D4 -1.21421 0.00000 0.00000 -0.02285 -0.02294 -1.23715 D5 -2.77692 0.00017 0.00000 0.09046 0.09076 -2.68616 D6 0.79148 0.00004 0.00000 -0.02812 -0.02804 0.76344 D7 0.02982 0.00005 0.00000 -0.10038 -0.10050 -0.07068 D8 2.13186 0.00009 0.00000 -0.11080 -0.11097 2.02088 D9 -2.12279 0.00006 0.00000 -0.10156 -0.10155 -2.22434 D10 -2.06531 -0.00001 0.00000 -0.10808 -0.10799 -2.17330 D11 0.03674 0.00003 0.00000 -0.11850 -0.11846 -0.08173 D12 2.06527 0.00000 0.00000 -0.10926 -0.10904 1.95623 D13 2.18914 -0.00005 0.00000 -0.10175 -0.10181 2.08733 D14 -1.99200 0.00000 0.00000 -0.11217 -0.11229 -2.10429 D15 0.03654 -0.00004 0.00000 -0.10293 -0.10286 -0.06632 D16 -2.68867 -0.00001 0.00000 -0.05009 -0.05030 -2.73896 D17 0.62792 -0.00020 0.00000 -0.05734 -0.05730 0.57062 D18 0.00057 0.00013 0.00000 0.07461 0.07487 0.07544 D19 -2.96602 -0.00006 0.00000 0.06735 0.06787 -2.89815 D20 0.56205 -0.00006 0.00000 0.08170 0.08141 0.64346 D21 -1.55502 -0.00005 0.00000 0.08831 0.08821 -1.46681 D22 2.72393 -0.00011 0.00000 0.08661 0.08632 2.81026 D23 -2.96311 0.00002 0.00000 -0.02197 -0.02221 -2.98532 D24 1.20300 0.00003 0.00000 -0.01535 -0.01541 1.18759 D25 -0.80123 -0.00003 0.00000 -0.01706 -0.01730 -0.81852 D26 -1.18066 0.00006 0.00000 -0.01761 -0.01734 -1.19800 D27 2.98545 0.00007 0.00000 -0.01100 -0.01054 2.97492 D28 0.98122 0.00002 0.00000 -0.01271 -0.01242 0.96880 D29 -1.33327 -0.00007 0.00000 -0.03415 -0.03497 -1.36824 D30 2.83284 -0.00006 0.00000 -0.02753 -0.02817 2.80467 D31 0.82861 -0.00011 0.00000 -0.02924 -0.03006 0.79856 D32 -0.60452 0.00010 0.00000 -0.04851 -0.04822 -0.65274 D33 2.70801 0.00003 0.00000 -0.04077 -0.04033 2.66768 D34 2.94281 0.00013 0.00000 0.05665 0.05560 2.99841 D35 -0.02785 0.00006 0.00000 0.06438 0.06350 0.03565 D36 1.14947 0.00029 0.00000 0.02959 0.02927 1.17875 D37 -1.82118 0.00022 0.00000 0.03733 0.03717 -1.78402 D38 1.60192 0.00027 0.00000 0.04386 0.04387 1.64579 D39 -1.36874 0.00020 0.00000 0.05159 0.05177 -1.31697 D40 1.10016 0.00035 0.00000 0.01264 0.01328 1.11344 D41 -0.91002 0.00018 0.00000 0.00376 0.00377 -0.90625 D42 -1.02089 0.00049 0.00000 0.00963 0.00891 -1.01198 D43 -3.03107 0.00032 0.00000 0.00075 -0.00059 -3.03166 D44 3.13158 0.00024 0.00000 0.01710 0.01698 -3.13463 D45 1.12140 0.00007 0.00000 0.00823 0.00747 1.12887 D46 0.43572 0.00042 0.00000 0.03754 0.03748 0.47320 D47 -1.74722 0.00011 0.00000 0.04220 0.04243 -1.70479 D48 2.50565 0.00020 0.00000 0.04540 0.04538 2.55103 D49 1.23048 0.00017 0.00000 0.03033 0.02987 1.26034 D50 -0.00646 0.00024 0.00000 0.03624 0.03606 0.02960 D51 2.96600 0.00031 0.00000 0.02841 0.02807 2.99408 D52 -2.97486 0.00005 0.00000 0.02848 0.02858 -2.94628 D53 -0.00239 0.00011 0.00000 0.02065 0.02059 0.01820 D54 1.82932 0.00017 0.00000 -0.18520 -0.18641 1.64291 D55 -1.93991 0.00036 0.00000 -0.01892 -0.01846 -1.95837 D56 0.05045 -0.00003 0.00000 -0.28878 -0.28829 -0.23785 D57 2.56441 0.00016 0.00000 -0.12250 -0.12035 2.44406 D58 -2.52400 0.00001 0.00000 -0.13601 -0.13817 -2.66217 D59 -0.01004 0.00020 0.00000 0.03026 0.02977 0.01973 D60 1.95445 -0.00006 0.00000 -0.00493 -0.00526 1.94919 D61 -2.73212 -0.00010 0.00000 0.06597 0.06477 -2.66735 D62 -0.03174 -0.00018 0.00000 -0.05327 -0.05288 -0.08462 D63 0.04773 -0.00014 0.00000 0.00493 0.00503 0.05276 D64 2.69855 -0.00001 0.00000 0.14483 0.14367 2.84222 D65 -0.06585 0.00003 0.00000 -0.03663 -0.03682 -0.10267 D66 -2.09377 0.00006 0.00000 -0.03885 -0.03883 -2.13261 D67 1.97745 0.00006 0.00000 -0.03730 -0.03763 1.93982 D68 0.05990 0.00008 0.00000 0.05491 0.05495 0.11485 D69 2.08913 -0.00007 0.00000 0.05721 0.05691 2.14604 D70 -1.98305 -0.00022 0.00000 0.07141 0.07137 -1.91168 D71 -1.56550 -0.00004 0.00000 -0.03365 -0.03349 -1.59899 D72 0.45455 -0.00002 0.00000 -0.04109 -0.04194 0.41261 D73 2.58504 -0.00008 0.00000 -0.02805 -0.02835 2.55669 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.174757 0.001800 NO RMS Displacement 0.045638 0.001200 NO Predicted change in Energy=-5.358332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729737 0.902204 1.340159 2 6 0 1.225524 1.346863 -0.010693 3 6 0 0.998041 -1.346087 0.201201 4 6 0 0.651045 -0.631482 1.485526 5 1 0 1.418627 1.310963 2.108982 6 1 0 -0.257072 1.364031 1.548120 7 1 0 1.363764 -0.969887 2.265823 8 1 0 -0.353134 -0.949357 1.832621 9 6 0 2.102218 0.566734 -0.740302 10 1 0 2.743377 1.000708 -1.502532 11 6 0 2.000674 -0.832273 -0.619530 12 1 0 2.574214 -1.478918 -1.274813 13 1 0 0.809230 -2.421695 0.208935 14 1 0 1.099428 2.405541 -0.223133 15 6 0 -0.643543 -0.788847 -0.896839 16 1 0 -0.446950 -1.582732 -1.597621 17 6 0 -0.638594 0.599356 -1.067882 18 1 0 -0.276639 1.248942 -1.836750 19 8 0 -1.704636 1.175743 -0.359127 20 8 0 -1.753892 -1.132184 -0.077960 21 6 0 -2.378391 0.101279 0.353509 22 1 0 -3.429643 0.083258 0.039443 23 1 0 -2.193539 0.242796 1.426959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506097 0.000000 3 C 2.534566 2.710835 0.000000 4 C 1.542568 2.546085 1.510152 0.000000 5 H 1.110290 2.128756 3.297944 2.179672 0.000000 6 H 1.109200 2.151344 3.276315 2.193323 1.767865 7 H 2.182560 3.250995 2.130245 1.109662 2.286894 8 H 2.200774 3.341047 2.155133 1.109006 2.885231 9 C 2.514868 1.381855 2.400941 2.914779 3.023176 10 H 3.485017 2.156220 3.384723 3.996297 3.859308 11 C 2.909308 2.391688 1.393871 2.508601 3.518099 12 H 3.988724 3.376685 2.163466 3.469323 4.535294 13 H 3.512021 3.797837 1.092082 2.204444 4.232527 14 H 2.200131 1.087120 3.776910 3.513413 2.595911 15 C 3.122453 2.973201 2.052073 2.715950 4.206746 16 H 4.023686 3.728007 2.319431 3.408265 5.058928 17 C 2.786164 2.269659 2.841459 3.114165 3.851105 18 H 3.350488 2.366552 3.537263 3.928627 4.294948 19 O 2.981370 2.955761 3.738723 3.495431 3.983042 20 O 3.509730 3.876482 2.774314 2.911857 4.562517 21 C 3.357889 3.830447 3.676731 3.316004 4.354580 22 H 4.434295 4.823877 4.655489 4.387941 5.412575 23 H 2.997982 3.869858 3.770042 2.976483 3.828039 6 7 8 9 10 6 H 0.000000 7 H 2.930764 0.000000 8 H 2.332796 1.770826 0.000000 9 C 3.382130 3.455909 3.866163 0.000000 10 H 4.294319 4.470691 4.951200 1.086468 0.000000 11 C 3.823594 2.958015 3.401053 1.407877 2.165900 12 H 4.905863 3.776296 4.301854 2.166373 2.495800 13 H 4.154774 2.577992 2.480973 3.391692 4.287527 14 H 2.462147 4.202177 4.194210 2.157374 2.512566 15 C 3.280559 3.750265 2.749555 3.066155 3.878221 16 H 4.314528 4.310506 3.489488 3.442884 4.106261 17 C 2.752046 4.193513 3.300442 2.760511 3.433326 18 H 3.386883 4.944212 4.278160 2.706763 3.048576 19 O 2.401767 4.572654 3.338617 3.874057 4.595958 20 O 3.334021 3.903771 2.376103 4.265513 5.177263 21 C 2.742560 4.336826 2.719057 4.635614 5.521446 22 H 3.739210 5.389121 3.707652 5.607427 6.428497 23 H 2.240928 3.850805 2.229996 4.822394 5.790465 11 12 13 14 15 11 C 0.000000 12 H 1.084663 0.000000 13 H 2.152244 2.491085 0.000000 14 H 3.384201 4.286029 4.855215 0.000000 15 C 2.659073 3.312555 2.449384 3.700803 0.000000 16 H 2.740568 3.040134 2.354887 4.492974 1.077032 17 C 3.035838 3.831994 3.585137 2.645113 1.398709 18 H 3.316510 3.985518 4.340221 2.415583 2.273903 19 O 4.222470 5.118033 4.425356 3.064910 2.296664 20 O 3.805260 4.503908 2.883530 4.547307 1.421731 21 C 4.581979 5.447637 4.067829 4.211574 2.316331 22 H 5.546240 6.341448 4.926618 5.096511 3.065868 23 H 4.789083 5.744158 4.195203 4.271288 2.977720 16 17 18 19 20 16 H 0.000000 17 C 2.253632 0.000000 18 H 2.846851 1.069641 0.000000 19 O 3.274877 1.403924 2.056186 0.000000 20 O 2.054376 2.285184 3.308380 2.325512 0.000000 21 C 3.220755 2.301158 3.245262 1.454740 1.448308 22 H 3.788398 3.046717 3.849721 2.080392 2.073457 23 H 3.940966 2.961287 3.916457 2.073528 2.085339 21 22 23 21 C 0.000000 22 H 1.097312 0.000000 23 H 1.098405 1.865102 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 -0.728677 -0.846635 1.380538 2 6 0 -1.221256 -1.352234 0.050101 3 6 0 -1.010543 1.348711 0.145616 4 6 0 -0.659543 0.692354 1.459599 5 1 0 -1.415271 -1.226110 2.166242 6 1 0 0.260908 -1.292924 1.608291 7 1 0 -1.374601 1.059680 2.224526 8 1 0 0.342532 1.031138 1.792714 9 6 0 -2.102532 -0.609770 -0.712541 10 1 0 -2.740738 -1.080200 -1.455374 11 6 0 -2.009703 0.793748 -0.652240 12 1 0 -2.587028 1.407944 -1.334848 13 1 0 -0.828408 2.424803 0.106943 14 1 0 -1.088529 -2.418289 -0.116454 15 6 0 0.634822 0.754815 -0.927261 16 1 0 0.433539 1.516488 -1.661657 17 6 0 0.638536 -0.639478 -1.038247 18 1 0 0.280868 -1.323869 -1.778392 19 8 0 1.707900 -1.178118 -0.305219 20 8 0 1.742753 1.140052 -0.123893 21 6 0 2.374747 -0.069745 0.360432 22 1 0 3.425970 -0.058766 0.045943 23 1 0 2.190426 -0.165959 1.438977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9190168 1.0820705 1.0054837 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 382.8318325957 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999077 -0.039423 -0.001990 0.016913 Ang= -4.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.483831698659E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133398 0.000184189 0.000839968 2 6 0.000212165 0.000520243 0.003001995 3 6 0.005024292 -0.002233516 0.002203400 4 6 0.000284621 0.000906062 -0.000974183 5 1 0.000102379 -0.000016647 -0.000017249 6 1 0.000052680 -0.000079159 0.000114020 7 1 -0.000049440 0.000200897 0.000121067 8 1 0.000598334 0.000875631 0.000451094 9 6 -0.002074409 0.002227711 -0.000242154 10 1 -0.000121818 -0.000099184 -0.000033336 11 6 -0.001647235 -0.002439104 -0.000287602 12 1 -0.000138054 0.000053993 -0.000181569 13 1 -0.000830107 -0.000066854 0.000787116 14 1 0.000898732 0.000407454 0.000455790 15 6 -0.004612091 0.002906548 -0.003590084 16 1 0.000678506 0.000047235 -0.000150473 17 6 -0.001169986 -0.002073402 -0.003629690 18 1 0.000122238 0.000061591 -0.000407066 19 8 0.002260158 0.000186540 -0.000025837 20 8 0.001002885 -0.001409555 0.000728066 21 6 0.000459750 0.000526345 0.000511910 22 1 0.000007510 0.000214452 -0.000124118 23 1 -0.000927711 -0.000901468 0.000448935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024292 RMS 0.001437391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003514711 RMS 0.001025263 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08063 -0.00072 0.00141 0.00341 0.00383 Eigenvalues --- 0.00971 0.01044 0.01232 0.01495 0.01789 Eigenvalues --- 0.01899 0.02024 0.02328 0.02479 0.02541 Eigenvalues --- 0.02691 0.03417 0.03475 0.03920 0.04022 Eigenvalues --- 0.04524 0.04981 0.05309 0.05503 0.05892 Eigenvalues --- 0.06133 0.06644 0.07587 0.07714 0.08412 Eigenvalues --- 0.08983 0.10009 0.10467 0.10668 0.10769 Eigenvalues --- 0.13660 0.14773 0.16541 0.20639 0.22803 Eigenvalues --- 0.22980 0.23997 0.24283 0.24888 0.25057 Eigenvalues --- 0.25142 0.25649 0.26453 0.26645 0.26976 Eigenvalues --- 0.27402 0.28074 0.29489 0.31152 0.32571 Eigenvalues --- 0.33604 0.34719 0.38125 0.39941 0.45872 Eigenvalues --- 0.58212 0.58931 0.67814 Eigenvectors required to have negative eigenvalues: R10 D58 D54 D57 D64 1 0.53072 -0.28498 -0.25589 0.25156 0.23251 D61 D1 D17 D16 D3 1 -0.21694 0.18233 -0.17254 -0.15401 0.14639 RFO step: Lambda0=2.437986507D-04 Lambda=-1.26789266D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.04913029 RMS(Int)= 0.00522296 Iteration 2 RMS(Cart)= 0.00546542 RMS(Int)= 0.00143705 Iteration 3 RMS(Cart)= 0.00002866 RMS(Int)= 0.00143683 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00143683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84611 -0.00188 0.00000 -0.00094 -0.00138 2.84473 R2 2.91503 -0.00082 0.00000 -0.00111 -0.00107 2.91397 R3 2.09814 0.00005 0.00000 -0.00112 -0.00112 2.09702 R4 2.09608 -0.00006 0.00000 0.00195 0.00195 2.09803 R5 2.61133 0.00064 0.00000 0.00110 0.00068 2.61201 R6 2.05436 0.00020 0.00000 0.00115 0.00115 2.05551 R7 2.85377 0.00145 0.00000 -0.00183 -0.00189 2.85188 R8 2.63404 -0.00165 0.00000 -0.00147 -0.00110 2.63293 R9 2.06374 0.00021 0.00000 -0.00029 -0.00029 2.06344 R10 3.87786 0.00309 0.00000 0.04388 0.04244 3.92030 R11 4.38309 0.00171 0.00000 0.00536 0.00650 4.38959 R12 2.09696 -0.00001 0.00000 0.00160 0.00160 2.09855 R13 2.09572 -0.00089 0.00000 -0.00249 -0.00408 2.09164 R14 4.21408 0.00032 0.00000 0.26777 0.26735 4.48143 R15 2.05313 -0.00009 0.00000 -0.00021 -0.00021 2.05292 R16 2.66050 0.00351 0.00000 -0.00019 -0.00023 2.66027 R17 2.04972 0.00000 0.00000 0.00009 0.00009 2.04980 R18 2.03530 -0.00137 0.00000 -0.00095 -0.00027 2.03502 R19 2.64318 -0.00219 0.00000 -0.00212 -0.00158 2.64160 R20 2.68668 0.00007 0.00000 -0.00485 -0.00370 2.68298 R21 2.02133 0.00037 0.00000 0.00029 0.00029 2.02161 R22 2.65303 -0.00086 0.00000 0.00512 0.00599 2.65902 R23 2.74906 0.00146 0.00000 -0.00238 -0.00242 2.74664 R24 2.73690 0.00059 0.00000 0.00310 0.00225 2.73916 R25 2.07362 0.00002 0.00000 0.00349 0.00349 2.07711 R26 2.07568 0.00139 0.00000 -0.00674 -0.00600 2.06968 A1 1.97671 -0.00098 0.00000 -0.00341 -0.00313 1.97357 A2 1.88403 0.00080 0.00000 0.00277 0.00292 1.88695 A3 1.91569 -0.00011 0.00000 -0.00122 -0.00157 1.91412 A4 1.90968 -0.00028 0.00000 0.00398 0.00365 1.91333 A5 1.92934 0.00075 0.00000 -0.00441 -0.00425 1.92509 A6 1.84303 -0.00011 0.00000 0.00298 0.00302 1.84605 A7 2.11266 0.00003 0.00000 0.00330 0.00347 2.11613 A8 2.00932 0.00005 0.00000 -0.00139 -0.00151 2.00781 A9 2.11787 0.00000 0.00000 -0.00480 -0.00480 2.11307 A10 2.08474 -0.00106 0.00000 0.00216 0.00184 2.08658 A11 2.00459 -0.00066 0.00000 -0.00371 -0.00251 2.00207 A12 1.71405 0.00171 0.00000 0.01055 0.00819 1.72224 A13 2.17087 0.00104 0.00000 0.01750 0.01482 2.18568 A14 2.08472 0.00185 0.00000 0.00805 0.00734 2.09206 A15 1.73175 -0.00132 0.00000 -0.02366 -0.02172 1.71003 A16 1.59989 -0.00026 0.00000 -0.04133 -0.03998 1.55991 A17 1.70413 -0.00061 0.00000 0.00069 0.00051 1.70464 A18 1.36668 -0.00029 0.00000 0.01761 0.01812 1.38479 A19 1.95909 0.00271 0.00000 0.00360 0.00354 1.96263 A20 1.91421 -0.00121 0.00000 -0.00173 -0.00250 1.91171 A21 1.93978 -0.00089 0.00000 -0.00690 -0.00683 1.93295 A22 1.88193 -0.00044 0.00000 -0.00545 -0.00414 1.87779 A23 1.91622 -0.00114 0.00000 0.01456 0.01320 1.92942 A24 1.84843 0.00087 0.00000 -0.00459 -0.00375 1.84468 A25 2.13781 -0.00058 0.00000 0.06938 0.06398 2.20180 A26 2.11685 -0.00054 0.00000 -0.00093 -0.00089 2.11596 A27 2.06002 0.00149 0.00000 0.00190 0.00163 2.06165 A28 2.09401 -0.00075 0.00000 -0.00117 -0.00103 2.09298 A29 2.05861 -0.00129 0.00000 -0.00234 -0.00183 2.05677 A30 2.11334 0.00046 0.00000 0.00190 0.00175 2.11509 A31 2.09723 0.00091 0.00000 -0.00061 -0.00099 2.09624 A32 1.90934 0.00135 0.00000 -0.00822 -0.01033 1.89901 A33 1.82449 -0.00245 0.00000 -0.02563 -0.02442 1.80008 A34 2.28016 -0.00074 0.00000 0.00638 0.00654 2.28671 A35 1.91698 -0.00018 0.00000 0.01787 0.01749 1.93448 A36 1.88902 0.00140 0.00000 0.00930 0.00823 1.89725 A37 2.33482 0.00000 0.00000 -0.00798 -0.00709 2.32772 A38 1.92096 -0.00023 0.00000 -0.00345 -0.00589 1.91507 A39 1.95035 0.00068 0.00000 -0.00370 -0.00270 1.94765 A40 1.87104 0.00033 0.00000 0.00519 0.00123 1.87227 A41 1.87829 -0.00086 0.00000 0.00034 -0.00282 1.87548 A42 1.85812 -0.00068 0.00000 0.00805 0.00421 1.86233 A43 1.89191 -0.00068 0.00000 -0.00340 -0.00361 1.88831 A44 1.88141 0.00209 0.00000 0.00736 0.01091 1.89232 A45 1.89003 0.00039 0.00000 -0.00230 0.00015 1.89018 A46 1.90530 -0.00041 0.00000 -0.00204 -0.00484 1.90047 A47 2.02980 -0.00074 0.00000 -0.00631 -0.00595 2.02385 A48 1.82120 0.00055 0.00000 -0.05136 -0.05861 1.76259 D1 -0.52068 0.00090 0.00000 0.00678 0.00732 -0.51336 D2 2.92892 0.00064 0.00000 0.01770 0.01793 2.94685 D3 1.59644 0.00048 0.00000 0.01156 0.01196 1.60839 D4 -1.23715 0.00022 0.00000 0.02248 0.02257 -1.21458 D5 -2.68616 0.00072 0.00000 0.01595 0.01630 -2.66986 D6 0.76344 0.00046 0.00000 0.02687 0.02691 0.79035 D7 -0.07068 0.00042 0.00000 -0.00235 -0.00306 -0.07374 D8 2.02088 0.00080 0.00000 -0.00805 -0.00768 2.01320 D9 -2.22434 0.00059 0.00000 -0.01886 -0.01780 -2.24213 D10 -2.17330 0.00024 0.00000 -0.00643 -0.00727 -2.18057 D11 -0.08173 0.00063 0.00000 -0.01214 -0.01190 -0.09363 D12 1.95623 0.00041 0.00000 -0.02295 -0.02201 1.93422 D13 2.08733 0.00012 0.00000 -0.00985 -0.01062 2.07671 D14 -2.10429 0.00050 0.00000 -0.01555 -0.01525 -2.11954 D15 -0.06632 0.00029 0.00000 -0.02636 -0.02537 -0.09169 D16 -2.73896 0.00004 0.00000 -0.00666 -0.00707 -2.74604 D17 0.57062 -0.00126 0.00000 -0.00518 -0.00509 0.56554 D18 0.07544 0.00033 0.00000 -0.01754 -0.01762 0.05782 D19 -2.89815 -0.00098 0.00000 -0.01606 -0.01563 -2.91379 D20 0.64346 -0.00064 0.00000 -0.00175 -0.00194 0.64152 D21 -1.46681 -0.00052 0.00000 0.00182 0.00177 -1.46504 D22 2.81026 -0.00071 0.00000 0.00264 0.00161 2.81187 D23 -2.98532 0.00017 0.00000 0.01393 0.01412 -2.97121 D24 1.18759 0.00029 0.00000 0.01750 0.01782 1.20542 D25 -0.81852 0.00010 0.00000 0.01831 0.01766 -0.80086 D26 -1.19800 0.00018 0.00000 0.01911 0.01819 -1.17981 D27 2.97492 0.00031 0.00000 0.02268 0.02190 2.99682 D28 0.96880 0.00011 0.00000 0.02350 0.02174 0.99054 D29 -1.36824 -0.00015 0.00000 0.04303 0.04367 -1.32458 D30 2.80467 -0.00003 0.00000 0.04661 0.04737 2.85204 D31 0.79856 -0.00022 0.00000 0.04742 0.04721 0.84577 D32 -0.65274 0.00100 0.00000 0.00449 0.00532 -0.64742 D33 2.66768 0.00038 0.00000 0.01120 0.01210 2.67978 D34 2.99841 0.00089 0.00000 -0.00854 -0.00873 2.98969 D35 0.03565 0.00028 0.00000 -0.00183 -0.00195 0.03370 D36 1.17875 0.00187 0.00000 0.00290 0.00204 1.18079 D37 -1.78402 0.00125 0.00000 0.00961 0.00882 -1.77519 D38 1.64579 0.00155 0.00000 -0.00444 -0.00558 1.64021 D39 -1.31697 0.00093 0.00000 0.00227 0.00120 -1.31577 D40 1.11344 0.00120 0.00000 -0.04254 -0.04466 1.06878 D41 -0.90625 0.00024 0.00000 -0.03630 -0.03733 -0.94358 D42 -1.01198 0.00218 0.00000 -0.04136 -0.04298 -1.05496 D43 -3.03166 0.00122 0.00000 -0.03512 -0.03565 -3.06731 D44 -3.13463 0.00076 0.00000 -0.04387 -0.04531 3.10325 D45 1.12887 -0.00021 0.00000 -0.03764 -0.03798 1.09089 D46 0.47320 0.00257 0.00000 0.09333 0.09595 0.56915 D47 -1.70479 0.00055 0.00000 0.08309 0.08671 -1.61808 D48 2.55103 0.00116 0.00000 0.08476 0.08709 2.63812 D49 1.26034 0.00096 0.00000 -0.21570 -0.21427 1.04608 D50 0.02960 0.00127 0.00000 0.00040 -0.00034 0.02926 D51 2.99408 0.00183 0.00000 -0.00597 -0.00675 2.98733 D52 -2.94628 -0.00003 0.00000 0.00184 0.00161 -2.94467 D53 0.01820 0.00053 0.00000 -0.00454 -0.00480 0.01340 D54 1.64291 0.00089 0.00000 0.10149 0.10159 1.74450 D55 -1.95837 0.00230 0.00000 0.05807 0.05895 -1.89942 D56 -0.23785 0.00032 0.00000 0.13264 0.13294 -0.10491 D57 2.44406 0.00173 0.00000 0.08922 0.09030 2.53436 D58 -2.66217 -0.00058 0.00000 0.07202 0.07197 -2.59020 D59 0.01973 0.00084 0.00000 0.02860 0.02933 0.04906 D60 1.94919 0.00016 0.00000 0.05620 0.05327 2.00246 D61 -2.66735 -0.00108 0.00000 0.03129 0.02968 -2.63767 D62 -0.08462 -0.00080 0.00000 0.07415 0.07346 -0.01116 D63 0.05276 -0.00052 0.00000 -0.11870 -0.11945 -0.06669 D64 2.84222 0.00043 0.00000 -0.15320 -0.15324 2.68898 D65 -0.10267 0.00005 0.00000 0.16004 0.16080 0.05812 D66 -2.13261 0.00028 0.00000 0.16023 0.16024 -1.97237 D67 1.93982 0.00026 0.00000 0.16543 0.16282 2.10264 D68 0.11485 0.00034 0.00000 -0.14395 -0.14389 -0.02904 D69 2.14604 -0.00061 0.00000 -0.14489 -0.14584 2.00020 D70 -1.91168 -0.00154 0.00000 -0.15583 -0.15649 -2.06816 D71 -1.59899 -0.00033 0.00000 0.11853 0.11875 -1.48024 D72 0.41261 -0.00022 0.00000 0.13091 0.12705 0.53966 D73 2.55669 -0.00057 0.00000 0.12155 0.11905 2.67574 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.344021 0.001800 NO RMS Displacement 0.051872 0.001200 NO Predicted change in Energy=-7.052005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761080 0.913035 1.341662 2 6 0 1.241930 1.341060 -0.019112 3 6 0 1.003039 -1.348227 0.218798 4 6 0 0.679194 -0.618673 1.499585 5 1 0 1.456237 1.329271 2.099906 6 1 0 -0.226309 1.375218 1.551567 7 1 0 1.407257 -0.952059 2.269002 8 1 0 -0.315958 -0.921233 1.878064 9 6 0 2.099690 0.548504 -0.758453 10 1 0 2.727468 0.972055 -1.537348 11 6 0 1.992825 -0.848840 -0.625113 12 1 0 2.545912 -1.502793 -1.290721 13 1 0 0.795712 -2.420098 0.239081 14 1 0 1.133104 2.401957 -0.233149 15 6 0 -0.646602 -0.768262 -0.897450 16 1 0 -0.418929 -1.545350 -1.607370 17 6 0 -0.636787 0.623631 -1.026224 18 1 0 -0.332161 1.286894 -1.808362 19 8 0 -1.669006 1.179826 -0.248355 20 8 0 -1.741048 -1.141591 -0.073696 21 6 0 -2.417836 0.075573 0.328201 22 1 0 -3.423376 0.074016 -0.115693 23 1 0 -2.375588 0.161041 1.419272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505367 0.000000 3 C 2.536272 2.710339 0.000000 4 C 1.542004 2.542375 1.509152 0.000000 5 H 1.109697 2.129860 3.303475 2.181437 0.000000 6 H 1.110230 2.150332 3.271808 2.190489 1.770239 7 H 2.180844 3.243639 2.126895 1.110507 2.288112 8 H 2.193691 3.338302 2.162231 1.106850 2.873092 9 C 2.516991 1.382216 2.399011 2.911846 3.032135 10 H 3.486956 2.155928 3.382516 3.993595 3.869527 11 C 2.913692 2.393062 1.393287 2.508574 3.529563 12 H 3.993906 3.377108 2.164022 3.471614 4.550200 13 H 3.510934 3.796325 1.091926 2.201721 4.237538 14 H 2.198936 1.087730 3.779558 3.511782 2.588091 15 C 3.134000 2.964334 2.074533 2.743335 4.219682 16 H 4.016574 3.689496 2.322873 3.423123 5.052087 17 C 2.764900 2.249124 2.850848 3.107223 3.827710 18 H 3.355235 2.383719 3.582736 3.949245 4.298223 19 O 2.916273 2.924397 3.707979 3.435685 3.912008 20 O 3.533465 3.881327 2.767357 2.933637 4.588282 21 C 3.440052 3.887927 3.706961 3.383151 4.440623 22 H 4.509713 4.835267 4.661309 4.463184 5.504104 23 H 3.226485 4.067902 3.890263 3.153743 4.063361 6 7 8 9 10 6 H 0.000000 7 H 2.932485 0.000000 8 H 2.321277 1.767273 0.000000 9 C 3.380817 3.449151 3.866097 0.000000 10 H 4.292870 4.464692 4.950961 1.086360 0.000000 11 C 3.822163 2.954564 3.406114 1.407754 2.165071 12 H 4.903749 3.777760 4.309258 2.165697 2.493725 13 H 4.143859 2.578702 2.483681 3.392349 4.288833 14 H 2.467267 4.193489 4.195306 2.155347 2.507499 15 C 3.281591 3.778696 2.799322 3.048822 3.850003 16 H 4.306472 4.325877 3.542368 3.383537 4.030142 17 C 2.716318 4.185622 3.305212 2.750573 3.420652 18 H 3.362757 4.966225 4.297188 2.749805 3.087702 19 O 2.315010 4.510589 3.281286 3.855105 4.586246 20 O 3.357118 3.928865 2.426686 4.251656 5.155329 21 C 2.826392 4.410677 2.795279 4.670387 5.545999 22 H 3.833291 5.484032 3.823824 5.580549 6.376555 23 H 2.472069 4.033726 2.371472 4.992066 5.953194 11 12 13 14 15 11 C 0.000000 12 H 1.084709 0.000000 13 H 2.156099 2.498988 0.000000 14 H 3.385327 4.285039 4.856856 0.000000 15 C 2.654663 3.299446 2.469926 3.695800 0.000000 16 H 2.695647 2.982006 2.376956 4.458534 1.076887 17 C 3.040382 3.836823 3.594070 2.631335 1.397872 18 H 3.371498 4.041486 4.382455 2.423152 2.269868 19 O 4.203146 5.103773 4.389975 3.057066 2.293835 20 O 3.785706 4.470978 2.857894 4.565404 1.419774 21 C 4.606221 5.454442 4.069791 4.282097 2.313341 22 H 5.517826 6.284856 4.913977 5.118067 3.005170 23 H 4.927717 5.859485 4.255851 4.479187 3.036478 16 17 18 19 20 16 H 0.000000 17 C 2.256030 0.000000 18 H 2.840692 1.069792 0.000000 19 O 3.291838 1.407092 2.057241 0.000000 20 O 2.064746 2.289697 3.300238 2.329093 0.000000 21 C 3.220163 2.303686 3.222148 1.453457 1.449500 22 H 3.724801 2.982653 3.727172 2.078035 2.075979 23 H 3.987586 3.036094 3.982557 2.078018 2.080492 21 22 23 21 C 0.000000 22 H 1.099161 0.000000 23 H 1.095229 1.860524 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 -0.750679 -0.917174 1.335023 2 6 0 -1.236716 -1.343339 -0.024492 3 6 0 -1.003684 1.346010 0.218481 4 6 0 -0.672026 0.614378 1.496080 5 1 0 -1.441239 -1.336943 2.095516 6 1 0 0.238864 -1.377268 1.539299 7 1 0 -1.397379 0.944114 2.269619 8 1 0 0.324082 0.918657 1.870646 9 6 0 -2.099937 -0.551328 -0.758038 10 1 0 -2.730217 -0.974730 -1.534991 11 6 0 -1.996072 0.845981 -0.621987 12 1 0 -2.553925 1.500013 -1.283527 13 1 0 -0.799040 2.418367 0.240266 14 1 0 -1.126137 -2.403458 -0.241464 15 6 0 0.642266 0.772883 -0.906711 16 1 0 0.409298 1.550995 -1.613785 17 6 0 0.635456 -0.618734 -1.038632 18 1 0 0.328929 -1.280998 -1.820873 19 8 0 1.672701 -1.174019 -0.266822 20 8 0 1.739544 1.147172 -0.087172 21 6 0 2.421333 -0.069143 0.308797 22 1 0 3.424799 -0.063961 -0.139737 23 1 0 2.384358 -0.157212 1.399853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9231067 1.0802815 1.0019076 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 382.6365009802 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.020403 0.000700 0.002564 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490771303498E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172311 0.000089614 0.000642288 2 6 0.000984596 0.001045577 0.002507032 3 6 0.006439778 -0.002467261 0.002081288 4 6 0.001025644 0.001258235 -0.000310860 5 1 0.000074679 -0.000070876 0.000027086 6 1 0.000002974 0.000034699 0.000242690 7 1 -0.000052559 0.000107515 0.000107505 8 1 -0.000425965 0.000094359 -0.000560381 9 6 -0.001671768 0.002997238 -0.000321543 10 1 -0.000003992 -0.000041697 0.000061032 11 6 -0.002763771 -0.003411449 0.000755921 12 1 -0.000042046 -0.000084487 -0.000028868 13 1 -0.000706236 0.000216864 0.000309183 14 1 0.000484615 0.000355995 0.000250664 15 6 -0.004348849 0.003454721 -0.003366201 16 1 -0.000477136 0.000182849 0.000377162 17 6 -0.002350183 -0.003612367 -0.003482187 18 1 0.001666967 0.000321147 0.000443604 19 8 0.000301838 0.000642700 -0.001090587 20 8 0.001423109 -0.001153069 -0.000719659 21 6 0.000515242 0.000182677 0.000868379 22 1 -0.000110150 -0.000087709 0.000351162 23 1 0.000205524 -0.000055275 0.000855291 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439778 RMS 0.001618418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004404655 RMS 0.001035867 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07687 0.00098 0.00254 0.00321 0.00412 Eigenvalues --- 0.00968 0.01037 0.01240 0.01491 0.01789 Eigenvalues --- 0.01895 0.02027 0.02323 0.02480 0.02549 Eigenvalues --- 0.02677 0.03418 0.03465 0.03916 0.04025 Eigenvalues --- 0.04528 0.04988 0.05313 0.05506 0.05898 Eigenvalues --- 0.06144 0.06645 0.07585 0.07683 0.08430 Eigenvalues --- 0.08984 0.10019 0.10480 0.10675 0.10779 Eigenvalues --- 0.13698 0.14776 0.16627 0.20650 0.22818 Eigenvalues --- 0.22989 0.24011 0.24287 0.24890 0.25070 Eigenvalues --- 0.25143 0.25662 0.26454 0.26680 0.26980 Eigenvalues --- 0.27409 0.28077 0.29782 0.31206 0.32598 Eigenvalues --- 0.33601 0.34721 0.38154 0.39938 0.45915 Eigenvalues --- 0.58253 0.58965 0.67811 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D54 D61 1 0.54009 0.27059 -0.27027 -0.23898 -0.21587 D64 D1 D17 D16 D3 1 0.20878 0.18276 -0.17355 -0.15565 0.14821 RFO step: Lambda0=4.513167440D-04 Lambda=-1.36489409D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04914563 RMS(Int)= 0.00152519 Iteration 2 RMS(Cart)= 0.00201037 RMS(Int)= 0.00053841 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00053840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84473 -0.00131 0.00000 0.00172 0.00147 2.84620 R2 2.91397 -0.00038 0.00000 -0.00290 -0.00300 2.91096 R3 2.09702 0.00004 0.00000 0.00055 0.00055 2.09757 R4 2.09803 0.00006 0.00000 -0.00226 -0.00226 2.09577 R5 2.61201 0.00051 0.00000 0.01723 0.01708 2.62909 R6 2.05551 0.00025 0.00000 0.00295 0.00295 2.05846 R7 2.85188 0.00122 0.00000 -0.00058 -0.00090 2.85099 R8 2.63293 -0.00263 0.00000 -0.00069 -0.00044 2.63249 R9 2.06344 -0.00007 0.00000 -0.00429 -0.00429 2.05915 R10 3.92030 0.00399 0.00000 0.08657 0.08602 4.00632 R11 4.38959 0.00186 0.00000 0.07759 0.07803 4.46763 R12 2.09855 0.00001 0.00000 -0.00019 -0.00019 2.09836 R13 2.09164 -0.00037 0.00000 0.00279 0.00208 2.09372 R14 4.48143 0.00007 0.00000 -0.11357 -0.11380 4.36763 R15 2.05292 -0.00006 0.00000 -0.00158 -0.00158 2.05135 R16 2.66027 0.00440 0.00000 -0.00395 -0.00385 2.65642 R17 2.04980 0.00005 0.00000 0.00030 0.00030 2.05010 R18 2.03502 -0.00200 0.00000 -0.00612 -0.00589 2.02914 R19 2.64160 -0.00306 0.00000 0.00807 0.00838 2.64997 R20 2.68298 -0.00075 0.00000 -0.01325 -0.01256 2.67042 R21 2.02161 0.00035 0.00000 0.00559 0.00559 2.02721 R22 2.65902 -0.00007 0.00000 0.00781 0.00811 2.66713 R23 2.74664 0.00102 0.00000 -0.00069 -0.00080 2.74583 R24 2.73916 0.00063 0.00000 0.00460 0.00445 2.74361 R25 2.07711 -0.00004 0.00000 -0.00127 -0.00127 2.07584 R26 2.06968 0.00160 0.00000 0.00278 0.00325 2.07294 A1 1.97357 -0.00076 0.00000 -0.00811 -0.00822 1.96535 A2 1.88695 0.00069 0.00000 -0.00007 0.00011 1.88706 A3 1.91412 -0.00009 0.00000 0.00385 0.00374 1.91786 A4 1.91333 -0.00036 0.00000 0.00020 -0.00001 1.91331 A5 1.92509 0.00068 0.00000 0.00498 0.00525 1.93034 A6 1.84605 -0.00013 0.00000 -0.00046 -0.00048 1.84557 A7 2.11613 -0.00040 0.00000 -0.01456 -0.01545 2.10069 A8 2.00781 0.00022 0.00000 -0.00164 -0.00273 2.00508 A9 2.11307 0.00029 0.00000 -0.00638 -0.00725 2.10582 A10 2.08658 -0.00124 0.00000 0.00304 0.00246 2.08904 A11 2.00207 -0.00026 0.00000 -0.00143 -0.00126 2.00081 A12 1.72224 0.00157 0.00000 0.00036 -0.00076 1.72148 A13 2.18568 0.00076 0.00000 -0.01315 -0.01406 2.17163 A14 2.09206 0.00157 0.00000 0.01791 0.01747 2.10953 A15 1.71003 -0.00085 0.00000 -0.04466 -0.04377 1.66626 A16 1.55991 0.00024 0.00000 -0.02286 -0.02256 1.53735 A17 1.70464 -0.00081 0.00000 0.00481 0.00500 1.70963 A18 1.38479 -0.00046 0.00000 0.00369 0.00407 1.38887 A19 1.96263 0.00266 0.00000 0.00910 0.00899 1.97161 A20 1.91171 -0.00117 0.00000 0.00120 0.00081 1.91252 A21 1.93295 -0.00067 0.00000 -0.00786 -0.00750 1.92546 A22 1.87779 -0.00044 0.00000 0.00155 0.00206 1.87986 A23 1.92942 -0.00137 0.00000 -0.00495 -0.00564 1.92379 A24 1.84468 0.00087 0.00000 0.00079 0.00109 1.84577 A25 2.20180 -0.00022 0.00000 -0.06393 -0.06542 2.13637 A26 2.11596 -0.00044 0.00000 -0.00324 -0.00318 2.11279 A27 2.06165 0.00120 0.00000 -0.00044 -0.00065 2.06100 A28 2.09298 -0.00057 0.00000 0.00400 0.00409 2.09707 A29 2.05677 -0.00070 0.00000 -0.00265 -0.00250 2.05428 A30 2.11509 0.00008 0.00000 0.00066 0.00055 2.11564 A31 2.09624 0.00072 0.00000 0.00521 0.00499 2.10123 A32 1.89901 0.00137 0.00000 -0.01156 -0.01248 1.88653 A33 1.80008 -0.00230 0.00000 -0.01544 -0.01489 1.78518 A34 2.28671 -0.00046 0.00000 0.00202 0.00225 2.28896 A35 1.93448 -0.00042 0.00000 0.00316 0.00302 1.93750 A36 1.89725 0.00135 0.00000 0.00892 0.00865 1.90590 A37 2.32772 0.00001 0.00000 -0.02290 -0.02351 2.30421 A38 1.91507 0.00002 0.00000 -0.00780 -0.00921 1.90586 A39 1.94765 0.00058 0.00000 -0.00291 -0.00410 1.94355 A40 1.87227 -0.00012 0.00000 0.00381 0.00277 1.87504 A41 1.87548 -0.00053 0.00000 -0.00066 -0.00141 1.87407 A42 1.86233 -0.00070 0.00000 0.00205 0.00063 1.86296 A43 1.88831 -0.00054 0.00000 -0.00137 -0.00150 1.88681 A44 1.89232 0.00174 0.00000 0.00739 0.00871 1.90103 A45 1.89018 0.00032 0.00000 -0.00209 -0.00139 1.88878 A46 1.90047 -0.00024 0.00000 -0.00096 -0.00146 1.89901 A47 2.02385 -0.00061 0.00000 -0.00452 -0.00464 2.01921 A48 1.76259 0.00074 0.00000 0.05433 0.05245 1.81504 D1 -0.51336 0.00095 0.00000 -0.05699 -0.05648 -0.56984 D2 2.94685 0.00054 0.00000 0.01954 0.01976 2.96661 D3 1.60839 0.00049 0.00000 -0.06201 -0.06169 1.54670 D4 -1.21458 0.00008 0.00000 0.01452 0.01455 -1.20003 D5 -2.66986 0.00067 0.00000 -0.06057 -0.06023 -2.73009 D6 0.79035 0.00026 0.00000 0.01596 0.01602 0.80637 D7 -0.07374 0.00024 0.00000 0.04478 0.04455 -0.02919 D8 2.01320 0.00060 0.00000 0.05340 0.05356 2.06676 D9 -2.24213 0.00057 0.00000 0.05050 0.05101 -2.19112 D10 -2.18057 0.00012 0.00000 0.05014 0.04987 -2.13070 D11 -0.09363 0.00048 0.00000 0.05875 0.05887 -0.03475 D12 1.93422 0.00045 0.00000 0.05585 0.05633 1.99055 D13 2.07671 0.00009 0.00000 0.04770 0.04742 2.12413 D14 -2.11954 0.00046 0.00000 0.05631 0.05642 -2.06311 D15 -0.09169 0.00042 0.00000 0.05341 0.05388 -0.03781 D16 -2.74604 0.00003 0.00000 0.05198 0.05167 -2.69436 D17 0.56554 -0.00116 0.00000 0.04942 0.04949 0.61503 D18 0.05782 0.00044 0.00000 -0.02842 -0.02829 0.02953 D19 -2.91379 -0.00075 0.00000 -0.03098 -0.03048 -2.94426 D20 0.64152 -0.00051 0.00000 -0.02456 -0.02463 0.61689 D21 -1.46504 -0.00039 0.00000 -0.03267 -0.03263 -1.49767 D22 2.81187 -0.00046 0.00000 -0.03188 -0.03212 2.77975 D23 -2.97121 0.00009 0.00000 0.02214 0.02209 -2.94911 D24 1.20542 0.00021 0.00000 0.01402 0.01409 1.21951 D25 -0.80086 0.00014 0.00000 0.01481 0.01460 -0.78626 D26 -1.17981 -0.00010 0.00000 0.02739 0.02703 -1.15278 D27 2.99682 0.00002 0.00000 0.01927 0.01903 3.01585 D28 0.99054 -0.00006 0.00000 0.02006 0.01954 1.01008 D29 -1.32458 -0.00032 0.00000 0.01920 0.01935 -1.30523 D30 2.85204 -0.00021 0.00000 0.01109 0.01135 2.86339 D31 0.84577 -0.00028 0.00000 0.01187 0.01186 0.85762 D32 -0.64742 0.00093 0.00000 0.01683 0.01710 -0.63032 D33 2.67978 0.00022 0.00000 -0.00337 -0.00300 2.67679 D34 2.98969 0.00085 0.00000 -0.02680 -0.02719 2.96249 D35 0.03370 0.00013 0.00000 -0.04699 -0.04729 -0.01359 D36 1.18079 0.00190 0.00000 -0.00968 -0.01008 1.17071 D37 -1.77519 0.00119 0.00000 -0.02987 -0.03018 -1.80537 D38 1.64021 0.00146 0.00000 -0.01507 -0.01552 1.62469 D39 -1.31577 0.00075 0.00000 -0.03526 -0.03561 -1.35139 D40 1.06878 0.00092 0.00000 0.02299 0.02262 1.09139 D41 -0.94358 -0.00007 0.00000 0.02522 0.02498 -0.91859 D42 -1.05496 0.00203 0.00000 0.03159 0.03121 -1.02375 D43 -3.06731 0.00104 0.00000 0.03382 0.03357 -3.03374 D44 3.10325 0.00081 0.00000 0.02273 0.02233 3.12557 D45 1.09089 -0.00018 0.00000 0.02496 0.02469 1.11558 D46 0.56915 0.00215 0.00000 -0.05371 -0.05261 0.51654 D47 -1.61808 0.00020 0.00000 -0.05615 -0.05470 -1.67278 D48 2.63812 0.00091 0.00000 -0.05596 -0.05494 2.58319 D49 1.04608 0.00158 0.00000 0.10069 0.10106 1.14713 D50 0.02926 0.00104 0.00000 -0.02662 -0.02706 0.00220 D51 2.98733 0.00168 0.00000 -0.00715 -0.00762 2.97971 D52 -2.94467 -0.00014 0.00000 -0.02842 -0.02849 -2.97316 D53 0.01340 0.00049 0.00000 -0.00895 -0.00905 0.00435 D54 1.74450 0.00010 0.00000 0.06472 0.06431 1.80880 D55 -1.89942 0.00183 0.00000 -0.02030 -0.01996 -1.91938 D56 -0.10491 -0.00037 0.00000 0.07218 0.07207 -0.03284 D57 2.53436 0.00135 0.00000 -0.01285 -0.01220 2.52216 D58 -2.59020 -0.00122 0.00000 0.04537 0.04500 -2.54521 D59 0.04906 0.00050 0.00000 -0.03965 -0.03927 0.00979 D60 2.00246 0.00020 0.00000 -0.03782 -0.03881 1.96365 D61 -2.63767 -0.00129 0.00000 -0.04094 -0.04143 -2.67910 D62 -0.01116 -0.00081 0.00000 -0.02093 -0.02101 -0.03217 D63 -0.06669 0.00003 0.00000 0.08373 0.08330 0.01661 D64 2.68898 0.00122 0.00000 0.01252 0.01191 2.70090 D65 0.05812 -0.00054 0.00000 -0.09382 -0.09383 -0.03571 D66 -1.97237 -0.00029 0.00000 -0.09176 -0.09179 -2.06416 D67 2.10264 -0.00031 0.00000 -0.09010 -0.09075 2.01189 D68 -0.02904 0.00081 0.00000 0.07052 0.07055 0.04151 D69 2.00020 -0.00002 0.00000 0.06894 0.06843 2.06864 D70 -2.06816 -0.00073 0.00000 0.06123 0.06073 -2.00743 D71 -1.48024 -0.00080 0.00000 -0.06892 -0.06906 -1.54930 D72 0.53966 -0.00083 0.00000 -0.06301 -0.06437 0.47529 D73 2.67574 -0.00103 0.00000 -0.06975 -0.07064 2.60510 Item Value Threshold Converged? Maximum Force 0.004405 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.247324 0.001800 NO RMS Displacement 0.049106 0.001200 NO Predicted change in Energy=-5.847457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729748 0.891066 1.361969 2 6 0 1.148838 1.322159 -0.018972 3 6 0 1.022732 -1.370863 0.239320 4 6 0 0.680396 -0.640981 1.514541 5 1 0 1.452238 1.315145 2.090142 6 1 0 -0.251967 1.340300 1.615700 7 1 0 1.405699 -0.961062 2.292027 8 1 0 -0.315046 -0.959126 1.882552 9 6 0 2.046380 0.553676 -0.753433 10 1 0 2.667638 1.001042 -1.523022 11 6 0 1.984188 -0.844341 -0.620317 12 1 0 2.558362 -1.484708 -1.281524 13 1 0 0.815654 -2.440487 0.258516 14 1 0 1.032752 2.386051 -0.221971 15 6 0 -0.642268 -0.770579 -0.927750 16 1 0 -0.423000 -1.560116 -1.621680 17 6 0 -0.593776 0.623563 -1.070857 18 1 0 -0.303943 1.251629 -1.890812 19 8 0 -1.642196 1.203431 -0.324819 20 8 0 -1.731902 -1.114800 -0.096408 21 6 0 -2.360974 0.122777 0.328516 22 1 0 -3.394997 0.127381 -0.042222 23 1 0 -2.244709 0.223796 1.414600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506146 0.000000 3 C 2.542145 2.708318 0.000000 4 C 1.540416 2.534762 1.508678 0.000000 5 H 1.109987 2.130836 3.290084 2.180249 0.000000 6 H 1.109034 2.152844 3.296920 2.192033 1.769192 7 H 2.179976 3.258803 2.127958 1.110406 2.285617 8 H 2.187649 3.311044 2.158561 1.107950 2.887680 9 C 2.514414 1.391252 2.395259 2.904621 3.003125 10 H 3.477166 2.161490 3.381937 3.983988 3.825025 11 C 2.917998 2.398573 1.393054 2.509750 3.506129 12 H 3.997022 3.385159 2.164275 3.472263 4.520046 13 H 3.510589 3.787548 1.089654 2.198663 4.226685 14 H 2.199013 1.089289 3.785141 3.507499 2.582377 15 C 3.144249 2.900601 2.120052 2.780472 4.224319 16 H 4.029799 3.653335 2.364166 3.449373 5.055815 17 C 2.782430 2.152022 2.882256 3.147518 3.828364 18 H 3.432070 2.370513 3.629738 4.018374 4.351574 19 O 2.927276 2.810251 3.747944 3.489919 3.926835 20 O 3.494293 3.774047 2.786807 2.939192 4.563374 21 C 3.348261 3.725324 3.699781 3.352598 4.366423 22 H 4.423628 4.698348 4.673364 4.429754 5.427103 23 H 3.048838 3.844177 3.821046 3.051896 3.913415 6 7 8 9 10 6 H 0.000000 7 H 2.915741 0.000000 8 H 2.315717 1.768796 0.000000 9 C 3.393225 3.461175 3.848807 0.000000 10 H 4.300090 4.471794 4.933213 1.085525 0.000000 11 C 3.843543 2.971535 3.400589 1.405717 2.165045 12 H 4.926716 3.791188 4.306284 2.167028 2.499843 13 H 4.156455 2.583026 2.471924 3.391717 4.295096 14 H 2.474093 4.202671 4.175618 2.160438 2.506758 15 C 3.328255 3.820657 2.835564 3.002143 3.801113 16 H 4.349977 4.361205 3.557033 3.364492 4.015135 17 C 2.801453 4.221129 3.362323 2.660087 3.314176 18 H 3.508019 5.031404 4.373310 2.702737 3.004722 19 O 2.391043 4.563177 3.363104 3.769813 4.477870 20 O 3.339018 3.946239 2.438852 4.182214 5.086057 21 C 2.754471 4.383824 2.787716 4.558624 5.430145 22 H 3.754799 5.447946 3.790956 5.504192 6.301714 23 H 2.293042 3.936909 2.311252 4.818987 5.776235 11 12 13 14 15 11 C 0.000000 12 H 1.084869 0.000000 13 H 2.164602 2.514412 0.000000 14 H 3.391068 4.293357 4.855252 0.000000 15 C 2.645416 3.298358 2.514231 3.642544 0.000000 16 H 2.703630 3.001651 2.417531 4.432904 1.073772 17 C 3.000604 3.798046 3.625208 2.544124 1.402306 18 H 3.353027 4.006439 4.416428 2.420475 2.265232 19 O 4.175087 5.077998 4.433898 2.926520 2.293491 20 O 3.762573 4.466284 2.893693 4.462627 1.413125 21 C 4.551486 5.419972 4.082425 4.116166 2.308731 22 H 5.496732 6.291040 4.941050 4.973818 3.027873 23 H 4.813042 5.766937 4.219095 4.253877 3.007192 16 17 18 19 20 16 H 0.000000 17 C 2.258545 0.000000 18 H 2.827105 1.072752 0.000000 19 O 3.287170 1.411384 2.060481 0.000000 20 O 2.058637 2.294949 3.295291 2.331184 0.000000 21 C 3.223529 2.309117 3.229721 1.453031 1.451857 22 H 3.764984 3.025083 3.773041 2.076067 2.076496 23 H 3.964841 3.010464 3.968472 2.085254 2.082776 21 22 23 21 C 0.000000 22 H 1.098486 0.000000 23 H 1.096951 1.858706 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 -0.714204 -0.802774 1.421988 2 6 0 -1.102575 -1.354815 0.075551 3 6 0 -1.069684 1.352900 0.122295 4 6 0 -0.717934 0.737304 1.453994 5 1 0 -1.430498 -1.193034 2.174778 6 1 0 0.278986 -1.196838 1.719044 7 1 0 -1.462518 1.092246 2.197372 8 1 0 0.261964 1.117231 1.804721 9 6 0 -2.016752 -0.677438 -0.725088 10 1 0 -2.613714 -1.204739 -1.462621 11 6 0 -2.002936 0.728019 -0.701819 12 1 0 -2.590509 1.294570 -1.416464 13 1 0 -0.898760 2.427210 0.059132 14 1 0 -0.948597 -2.426732 -0.042074 15 6 0 0.627907 0.720479 -0.978998 16 1 0 0.390404 1.445258 -1.734825 17 6 0 0.627770 -0.681429 -1.012409 18 1 0 0.368657 -1.381353 -1.782971 19 8 0 1.686283 -1.164803 -0.213719 20 8 0 1.695688 1.165905 -0.167603 21 6 0 2.360856 -0.012296 0.358974 22 1 0 3.398687 -0.010475 -0.000991 23 1 0 2.235441 -0.031864 1.448557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8950363 1.1009573 1.0274895 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4580823342 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 0.039756 0.004011 -0.014310 Ang= 4.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540829913285E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096789 -0.000045714 -0.000161430 2 6 -0.003171926 -0.000053395 -0.001646902 3 6 -0.003399673 0.000740058 -0.000863434 4 6 -0.000375252 -0.000297357 0.000455497 5 1 0.000016781 0.000013169 -0.000041921 6 1 0.000059376 -0.000025804 -0.000081145 7 1 -0.000054778 0.000065865 0.000073956 8 1 -0.000193905 -0.000420520 -0.000469296 9 6 0.001875768 -0.002721507 -0.000529487 10 1 -0.000024405 -0.000034802 -0.000047434 11 6 0.001760553 0.002524911 -0.000331435 12 1 -0.000128956 0.000095114 -0.000164741 13 1 0.000238855 -0.000092297 -0.000181877 14 1 0.000203863 0.000152020 0.000134093 15 6 0.002358979 -0.002667579 0.001917284 16 1 0.000046758 -0.000323298 -0.000322266 17 6 0.002139544 0.002774072 0.002451077 18 1 -0.000154563 -0.000084215 -0.000296073 19 8 -0.000749242 -0.000154579 0.000038580 20 8 -0.000683173 0.000482179 0.000148535 21 6 -0.000276389 -0.000047827 -0.000088303 22 1 -0.000036304 -0.000050287 -0.000015170 23 1 0.000451300 0.000171792 0.000021891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399673 RMS 0.001104597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003208184 RMS 0.000712598 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08590 0.00128 0.00204 0.00351 0.00421 Eigenvalues --- 0.00974 0.01090 0.01238 0.01521 0.01813 Eigenvalues --- 0.01922 0.02030 0.02326 0.02480 0.02546 Eigenvalues --- 0.02678 0.03423 0.03494 0.03906 0.04033 Eigenvalues --- 0.04596 0.05002 0.05317 0.05507 0.05905 Eigenvalues --- 0.06152 0.06647 0.07555 0.07613 0.08465 Eigenvalues --- 0.08987 0.09995 0.10479 0.10641 0.10777 Eigenvalues --- 0.13718 0.14755 0.16726 0.20657 0.22828 Eigenvalues --- 0.22991 0.24020 0.24289 0.24889 0.25077 Eigenvalues --- 0.25144 0.25662 0.26455 0.26696 0.26982 Eigenvalues --- 0.27410 0.28072 0.30021 0.31227 0.32598 Eigenvalues --- 0.33612 0.34713 0.38166 0.39931 0.45912 Eigenvalues --- 0.58233 0.58965 0.67806 Eigenvectors required to have negative eigenvalues: R10 D58 D54 D57 D64 1 0.46545 -0.28226 -0.25765 0.25632 0.21898 D61 D1 D17 D16 D3 1 -0.19755 0.19182 -0.18981 -0.17275 0.15785 RFO step: Lambda0=2.685187103D-04 Lambda=-2.87706769D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402369 RMS(Int)= 0.00025221 Iteration 2 RMS(Cart)= 0.00032774 RMS(Int)= 0.00012407 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00012407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84620 0.00090 0.00000 0.00281 0.00284 2.84905 R2 2.91096 0.00020 0.00000 0.00135 0.00137 2.91234 R3 2.09757 -0.00001 0.00000 0.00000 0.00000 2.09757 R4 2.09577 -0.00008 0.00000 -0.00036 -0.00036 2.09541 R5 2.62909 0.00134 0.00000 -0.00251 -0.00251 2.62658 R6 2.05846 0.00010 0.00000 0.00044 0.00044 2.05890 R7 2.85099 -0.00066 0.00000 -0.00257 -0.00238 2.84861 R8 2.63249 0.00157 0.00000 -0.00494 -0.00496 2.62753 R9 2.05915 0.00004 0.00000 0.00025 0.00025 2.05940 R10 4.00632 -0.00321 0.00000 0.04170 0.04158 4.04790 R11 4.46763 -0.00087 0.00000 -0.01283 -0.01283 4.45479 R12 2.09836 0.00000 0.00000 -0.00057 -0.00057 2.09779 R13 2.09372 0.00009 0.00000 0.00085 0.00099 2.09472 R14 4.36763 -0.00056 0.00000 -0.05322 -0.05301 4.31463 R15 2.05135 0.00001 0.00000 -0.00013 -0.00013 2.05121 R16 2.65642 -0.00271 0.00000 0.00143 0.00142 2.65784 R17 2.05010 -0.00002 0.00000 0.00099 0.00099 2.05109 R18 2.02914 0.00132 0.00000 0.00011 0.00010 2.02924 R19 2.64997 0.00246 0.00000 -0.00400 -0.00399 2.64599 R20 2.67042 0.00026 0.00000 0.00023 0.00001 2.67043 R21 2.02721 0.00014 0.00000 0.00097 0.00097 2.02818 R22 2.66713 0.00045 0.00000 0.00084 0.00091 2.66804 R23 2.74583 -0.00018 0.00000 -0.00082 -0.00078 2.74505 R24 2.74361 0.00002 0.00000 0.00123 0.00093 2.74454 R25 2.07584 0.00004 0.00000 -0.00038 -0.00038 2.07545 R26 2.07294 -0.00073 0.00000 0.00129 0.00120 2.07413 A1 1.96535 0.00034 0.00000 0.00528 0.00527 1.97062 A2 1.88706 -0.00014 0.00000 -0.00238 -0.00241 1.88465 A3 1.91786 -0.00013 0.00000 -0.00126 -0.00123 1.91663 A4 1.91331 0.00020 0.00000 -0.00075 -0.00070 1.91261 A5 1.93034 -0.00034 0.00000 -0.00119 -0.00123 1.92911 A6 1.84557 0.00006 0.00000 -0.00008 -0.00009 1.84548 A7 2.10069 -0.00016 0.00000 -0.00063 -0.00071 2.09997 A8 2.00508 -0.00001 0.00000 -0.00158 -0.00153 2.00355 A9 2.10582 -0.00005 0.00000 0.00096 0.00097 2.10679 A10 2.08904 0.00089 0.00000 0.00889 0.00874 2.09778 A11 2.00081 -0.00012 0.00000 0.00319 0.00322 2.00403 A12 1.72148 -0.00081 0.00000 -0.02571 -0.02552 1.69596 A13 2.17163 -0.00044 0.00000 -0.02572 -0.02573 2.14590 A14 2.10953 -0.00068 0.00000 -0.00446 -0.00453 2.10500 A15 1.66626 -0.00023 0.00000 0.00722 0.00727 1.67352 A16 1.53735 -0.00049 0.00000 0.00817 0.00835 1.54570 A17 1.70963 0.00085 0.00000 -0.00004 -0.00015 1.70948 A18 1.38887 0.00043 0.00000 -0.00350 -0.00356 1.38531 A19 1.97161 -0.00128 0.00000 -0.00305 -0.00318 1.96843 A20 1.91252 0.00093 0.00000 -0.00035 -0.00021 1.91231 A21 1.92546 -0.00008 0.00000 0.00579 0.00545 1.93091 A22 1.87986 -0.00001 0.00000 0.00364 0.00353 1.88339 A23 1.92379 0.00090 0.00000 -0.00700 -0.00652 1.91726 A24 1.84577 -0.00040 0.00000 0.00123 0.00120 1.84696 A25 2.13637 -0.00072 0.00000 0.01817 0.01777 2.15414 A26 2.11279 0.00023 0.00000 0.00166 0.00166 2.11444 A27 2.06100 -0.00057 0.00000 -0.00147 -0.00144 2.05956 A28 2.09707 0.00024 0.00000 -0.00096 -0.00098 2.09610 A29 2.05428 0.00022 0.00000 0.00515 0.00515 2.05942 A30 2.11564 0.00008 0.00000 -0.00145 -0.00149 2.11415 A31 2.10123 -0.00039 0.00000 -0.00516 -0.00516 2.09607 A32 1.88653 -0.00199 0.00000 -0.00628 -0.00615 1.88039 A33 1.78518 0.00155 0.00000 0.00900 0.00875 1.79394 A34 2.28896 0.00065 0.00000 0.01382 0.01355 2.30250 A35 1.93750 -0.00016 0.00000 0.00352 0.00328 1.94078 A36 1.90590 -0.00047 0.00000 -0.00077 -0.00074 1.90517 A37 2.30421 -0.00015 0.00000 0.00032 0.00033 2.30454 A38 1.90586 -0.00036 0.00000 0.00160 0.00152 1.90738 A39 1.94355 0.00001 0.00000 -0.00003 0.00006 1.94360 A40 1.87504 0.00015 0.00000 -0.00057 -0.00069 1.87435 A41 1.87407 0.00025 0.00000 0.00063 0.00068 1.87475 A42 1.86296 0.00045 0.00000 -0.00121 -0.00116 1.86180 A43 1.88681 0.00052 0.00000 0.00153 0.00157 1.88837 A44 1.90103 -0.00122 0.00000 -0.00396 -0.00390 1.89713 A45 1.88878 -0.00033 0.00000 -0.00001 -0.00007 1.88872 A46 1.89901 0.00030 0.00000 -0.00065 -0.00083 1.89818 A47 2.01921 0.00031 0.00000 0.00395 0.00403 2.02324 A48 1.81504 -0.00039 0.00000 -0.01093 -0.01087 1.80417 D1 -0.56984 -0.00077 0.00000 -0.00321 -0.00331 -0.57315 D2 2.96661 -0.00019 0.00000 -0.00015 -0.00019 2.96642 D3 1.54670 -0.00040 0.00000 -0.00243 -0.00249 1.54421 D4 -1.20003 0.00018 0.00000 0.00064 0.00063 -1.19940 D5 -2.73009 -0.00048 0.00000 -0.00450 -0.00456 -2.73465 D6 0.80637 0.00010 0.00000 -0.00144 -0.00144 0.80492 D7 -0.02919 0.00024 0.00000 0.01878 0.01889 -0.01030 D8 2.06676 0.00004 0.00000 0.02116 0.02113 2.08789 D9 -2.19112 0.00006 0.00000 0.02578 0.02562 -2.16550 D10 -2.13070 0.00006 0.00000 0.01884 0.01895 -2.11175 D11 -0.03475 -0.00014 0.00000 0.02121 0.02119 -0.01356 D12 1.99055 -0.00013 0.00000 0.02584 0.02568 2.01624 D13 2.12413 0.00007 0.00000 0.02008 0.02019 2.14431 D14 -2.06311 -0.00014 0.00000 0.02245 0.02243 -2.04068 D15 -0.03781 -0.00012 0.00000 0.02708 0.02692 -0.01089 D16 -2.69436 0.00005 0.00000 -0.01316 -0.01309 -2.70745 D17 0.61503 0.00076 0.00000 -0.00791 -0.00793 0.60710 D18 0.02953 -0.00055 0.00000 -0.01700 -0.01698 0.01255 D19 -2.94426 0.00015 0.00000 -0.01174 -0.01183 -2.95609 D20 0.61689 0.00029 0.00000 -0.02674 -0.02679 0.59011 D21 -1.49767 -0.00007 0.00000 -0.02689 -0.02694 -1.52461 D22 2.77975 -0.00006 0.00000 -0.02670 -0.02689 2.75286 D23 -2.94911 0.00031 0.00000 -0.00972 -0.00971 -2.95882 D24 1.21951 -0.00005 0.00000 -0.00987 -0.00986 1.20964 D25 -0.78626 -0.00004 0.00000 -0.00968 -0.00981 -0.79607 D26 -1.15278 0.00082 0.00000 -0.02193 -0.02192 -1.17470 D27 3.01585 0.00046 0.00000 -0.02208 -0.02208 2.99377 D28 1.01008 0.00047 0.00000 -0.02189 -0.02203 0.98805 D29 -1.30523 0.00057 0.00000 -0.02514 -0.02510 -1.33033 D30 2.86339 0.00021 0.00000 -0.02529 -0.02526 2.83813 D31 0.85762 0.00021 0.00000 -0.02510 -0.02521 0.83242 D32 -0.63032 -0.00055 0.00000 0.01608 0.01609 -0.61422 D33 2.67679 0.00008 0.00000 0.02655 0.02655 2.70333 D34 2.96249 -0.00074 0.00000 -0.00417 -0.00414 2.95836 D35 -0.01359 -0.00011 0.00000 0.00630 0.00632 -0.00727 D36 1.17071 -0.00144 0.00000 -0.00766 -0.00748 1.16323 D37 -1.80537 -0.00081 0.00000 0.00281 0.00297 -1.80240 D38 1.62469 -0.00106 0.00000 -0.00591 -0.00588 1.61882 D39 -1.35139 -0.00044 0.00000 0.00455 0.00457 -1.34681 D40 1.09139 -0.00015 0.00000 0.00910 0.00880 1.10019 D41 -0.91859 0.00044 0.00000 0.00827 0.00803 -0.91057 D42 -1.02375 -0.00085 0.00000 0.00347 0.00331 -1.02044 D43 -3.03374 -0.00026 0.00000 0.00264 0.00254 -3.03120 D44 3.12557 -0.00027 0.00000 0.00644 0.00635 3.13192 D45 1.11558 0.00033 0.00000 0.00561 0.00558 1.12116 D46 0.51654 -0.00169 0.00000 -0.05099 -0.05123 0.46531 D47 -1.67278 -0.00064 0.00000 -0.04620 -0.04636 -1.71914 D48 2.58319 -0.00085 0.00000 -0.04768 -0.04793 2.53525 D49 1.14713 -0.00079 0.00000 0.05154 0.05175 1.19888 D50 0.00220 -0.00060 0.00000 -0.00159 -0.00146 0.00074 D51 2.97971 -0.00117 0.00000 -0.01161 -0.01145 2.96826 D52 -2.97316 0.00010 0.00000 0.00335 0.00338 -2.96978 D53 0.00435 -0.00047 0.00000 -0.00667 -0.00661 -0.00226 D54 1.80880 -0.00033 0.00000 -0.01862 -0.01850 1.79031 D55 -1.91938 -0.00137 0.00000 -0.01461 -0.01441 -1.93380 D56 -0.03284 0.00016 0.00000 0.01948 0.01953 -0.01331 D57 2.52216 -0.00088 0.00000 0.02349 0.02362 2.54578 D58 -2.54521 0.00027 0.00000 -0.01163 -0.01172 -2.55693 D59 0.00979 -0.00078 0.00000 -0.00762 -0.00763 0.00216 D60 1.96365 -0.00089 0.00000 -0.00239 -0.00236 1.96129 D61 -2.67910 0.00054 0.00000 -0.02814 -0.02803 -2.70713 D62 -0.03217 0.00081 0.00000 0.00069 0.00068 -0.03149 D63 0.01661 0.00043 0.00000 0.01141 0.01145 0.02806 D64 2.70090 -0.00041 0.00000 0.01452 0.01461 2.71550 D65 -0.03571 0.00006 0.00000 -0.01071 -0.01074 -0.04645 D66 -2.06416 -0.00005 0.00000 -0.01083 -0.01084 -2.07500 D67 2.01189 0.00002 0.00000 -0.01416 -0.01433 1.99756 D68 0.04151 -0.00051 0.00000 0.00620 0.00623 0.04774 D69 2.06864 0.00017 0.00000 0.00734 0.00743 2.07606 D70 -2.00743 0.00053 0.00000 0.01183 0.01186 -1.99557 D71 -1.54930 0.00057 0.00000 -0.00611 -0.00585 -1.55515 D72 0.47529 0.00061 0.00000 -0.01006 -0.00980 0.46549 D73 2.60510 0.00062 0.00000 -0.00781 -0.00770 2.59740 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.074187 0.001800 NO RMS Displacement 0.014053 0.001200 NO Predicted change in Energy=-1.344184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728657 0.889397 1.350682 2 6 0 1.158371 1.323524 -0.027683 3 6 0 1.041092 -1.372437 0.240212 4 6 0 0.669610 -0.642774 1.505873 5 1 0 1.449325 1.310011 2.082659 6 1 0 -0.251960 1.343492 1.599123 7 1 0 1.372307 -0.963046 2.303352 8 1 0 -0.336624 -0.962711 1.843294 9 6 0 2.059389 0.555741 -0.756084 10 1 0 2.679043 0.999644 -1.528865 11 6 0 1.999081 -0.842527 -0.616963 12 1 0 2.570389 -1.480934 -1.283383 13 1 0 0.840477 -2.443512 0.253922 14 1 0 1.047136 2.388951 -0.226569 15 6 0 -0.652923 -0.768748 -0.923523 16 1 0 -0.415603 -1.565553 -1.603145 17 6 0 -0.602122 0.623826 -1.060301 18 1 0 -0.303333 1.255574 -1.874867 19 8 0 -1.654322 1.203873 -0.318827 20 8 0 -1.742360 -1.113648 -0.092192 21 6 0 -2.369328 0.123623 0.338382 22 1 0 -3.405880 0.127686 -0.024619 23 1 0 -2.240576 0.225502 1.423617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507651 0.000000 3 C 2.539027 2.711777 0.000000 4 C 1.541142 2.541065 1.507417 0.000000 5 H 1.109986 2.130348 3.279756 2.180368 0.000000 6 H 1.108843 2.153121 3.300741 2.191629 1.768982 7 H 2.180232 3.272292 2.129285 1.110103 2.285044 8 H 2.192668 3.310957 2.153102 1.108477 2.900375 9 C 2.514088 1.389926 2.397375 2.912794 2.999927 10 H 3.479648 2.161224 3.382201 3.993117 3.827746 11 C 2.912931 2.397045 1.390430 2.512733 3.496228 12 H 3.993588 3.381651 2.161449 3.477847 4.514023 13 H 3.510509 3.790900 1.089787 2.199826 4.219468 14 H 2.199502 1.089524 3.790246 3.512155 2.580387 15 C 3.135317 2.908765 2.142057 2.768922 4.216375 16 H 4.007643 3.647772 2.357375 3.419825 5.033088 17 C 2.766648 2.157594 2.894228 3.131586 3.815428 18 H 3.406356 2.356541 3.631457 3.997468 4.328601 19 O 2.926558 2.830251 3.770299 3.484292 3.925687 20 O 3.492849 3.789222 2.815150 2.931405 4.559710 21 C 3.347935 3.744119 3.725425 3.344479 4.362583 22 H 4.423353 4.718307 4.700645 4.421044 5.423240 23 H 3.043422 3.855485 3.837083 3.038068 3.902034 6 7 8 9 10 6 H 0.000000 7 H 2.907627 0.000000 8 H 2.320637 1.769774 0.000000 9 C 3.392622 3.484098 3.847511 0.000000 10 H 4.300385 4.499510 4.931180 1.085454 0.000000 11 C 3.841471 2.989249 3.394529 1.406466 2.165065 12 H 4.924619 3.816841 4.300626 2.164997 2.495062 13 H 4.164659 2.583561 2.470717 3.391368 4.291151 14 H 2.472607 4.212139 4.175256 2.160023 2.507841 15 C 3.314524 3.814712 2.791584 3.023069 3.820425 16 H 4.329415 4.338243 3.499656 3.367935 4.020272 17 C 2.777242 4.210783 3.319406 2.679707 3.335691 18 H 3.475482 5.018721 4.329736 2.706271 3.013268 19 O 2.380051 4.553223 3.332443 3.795117 4.503770 20 O 3.334572 3.932234 2.396869 4.204867 5.106743 21 C 2.749690 4.363689 2.752592 4.582370 5.453446 22 H 3.749924 5.425884 3.754783 5.530591 6.328456 23 H 2.288077 3.903781 2.283202 4.832169 5.789568 11 12 13 14 15 11 C 0.000000 12 H 1.085390 0.000000 13 H 2.159619 2.506483 0.000000 14 H 3.391321 4.291057 4.860687 0.000000 15 C 2.670683 3.320610 2.534059 3.653356 0.000000 16 H 2.706662 3.004256 2.407747 4.435388 1.073827 17 C 3.018775 3.813740 3.635497 2.555549 1.400197 18 H 3.359384 4.012058 4.418516 2.413545 2.263879 19 O 4.198093 5.097719 4.455948 2.951406 2.293401 20 O 3.787779 4.489280 2.925642 4.479681 1.413131 21 C 4.574836 5.441096 4.110980 4.138008 2.309713 22 H 5.523204 6.315690 4.971940 4.998345 3.031566 23 H 4.824867 5.777989 4.240838 4.267631 3.003038 16 17 18 19 20 16 H 0.000000 17 C 2.263371 0.000000 18 H 2.836405 1.073265 0.000000 19 O 3.294482 1.411865 2.061336 0.000000 20 O 2.060941 2.292638 3.295745 2.330239 0.000000 21 C 3.231080 2.308578 3.232355 1.452618 1.452350 22 H 3.781608 3.029827 3.784355 2.076702 2.076722 23 H 3.962283 3.002173 3.961560 2.082550 2.083079 21 22 23 21 C 0.000000 22 H 1.098283 0.000000 23 H 1.097584 1.861421 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 -0.704646 -0.789134 1.421597 2 6 0 -1.112857 -1.355878 0.085492 3 6 0 -1.087706 1.355590 0.117727 4 6 0 -0.697967 0.751847 1.442832 5 1 0 -1.414261 -1.168700 2.186088 6 1 0 0.289496 -1.186327 1.710481 7 1 0 -1.414881 1.116238 2.208066 8 1 0 0.295288 1.133914 1.752975 9 6 0 -2.035697 -0.685422 -0.708704 10 1 0 -2.636325 -1.215662 -1.441031 11 6 0 -2.023172 0.720886 -0.691811 12 1 0 -2.612435 1.279121 -1.412377 13 1 0 -0.923335 2.429989 0.038452 14 1 0 -0.964858 -2.430174 -0.019614 15 6 0 0.631258 0.710820 -0.985831 16 1 0 0.370521 1.436954 -1.732725 17 6 0 0.628032 -0.689292 -1.000869 18 1 0 0.354608 -1.399295 -1.757859 19 8 0 1.695581 -1.166560 -0.209721 20 8 0 1.704449 1.163538 -0.185677 21 6 0 2.370638 -0.009571 0.352215 22 1 0 3.408475 -0.009997 -0.007118 23 1 0 2.240165 -0.020960 1.441957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9032018 1.0945585 1.0190688 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2092970068 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004265 -0.002751 0.000021 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543238929981E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083768 0.000099067 -0.000072137 2 6 0.002090141 -0.000482275 0.000951780 3 6 0.002078477 -0.000266408 0.000334940 4 6 0.000059436 0.000175292 -0.000264334 5 1 0.000075396 -0.000029099 -0.000049129 6 1 0.000015096 0.000040798 0.000096418 7 1 -0.000024883 -0.000004179 0.000016919 8 1 -0.000025193 0.000106938 0.000134225 9 6 -0.001130429 0.001986819 0.000527207 10 1 -0.000041568 0.000016591 -0.000031590 11 6 -0.000985410 -0.001627806 0.000517442 12 1 0.000032237 -0.000015191 0.000029653 13 1 -0.000112926 0.000052604 0.000028107 14 1 -0.000235037 -0.000197191 -0.000148644 15 6 -0.001244974 0.001790345 -0.000944011 16 1 0.000013854 0.000139129 0.000218779 17 6 -0.001244860 -0.001643179 -0.001361839 18 1 -0.000091396 0.000018044 0.000186545 19 8 0.000386087 -0.000002870 -0.000168972 20 8 0.000250492 -0.000038096 -0.000073330 21 6 0.000218111 -0.000057145 0.000066046 22 1 0.000002975 -0.000007981 0.000053131 23 1 -0.000001857 -0.000054209 -0.000047205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090141 RMS 0.000679826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986286 RMS 0.000432457 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10261 0.00165 0.00200 0.00321 0.00420 Eigenvalues --- 0.00975 0.01165 0.01228 0.01538 0.01827 Eigenvalues --- 0.01911 0.02041 0.02326 0.02479 0.02547 Eigenvalues --- 0.02681 0.03424 0.03498 0.03903 0.04046 Eigenvalues --- 0.04633 0.05016 0.05323 0.05510 0.05905 Eigenvalues --- 0.06155 0.06652 0.07562 0.07623 0.08486 Eigenvalues --- 0.08992 0.10012 0.10487 0.10647 0.10788 Eigenvalues --- 0.13738 0.14758 0.16768 0.20674 0.22879 Eigenvalues --- 0.23017 0.24045 0.24291 0.24896 0.25081 Eigenvalues --- 0.25144 0.25669 0.26455 0.26803 0.26984 Eigenvalues --- 0.27416 0.28076 0.30625 0.31307 0.32718 Eigenvalues --- 0.33618 0.34736 0.38193 0.39936 0.45920 Eigenvalues --- 0.58244 0.58982 0.67815 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D54 D61 1 0.51805 0.27057 -0.26074 -0.23161 -0.21379 D64 D17 D1 D16 A25 1 0.20740 -0.17657 0.17307 -0.16023 0.15395 RFO step: Lambda0=8.270165023D-05 Lambda=-8.18012415D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00774293 RMS(Int)= 0.00003168 Iteration 2 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84905 -0.00072 0.00000 -0.00114 -0.00115 2.84790 R2 2.91234 -0.00020 0.00000 -0.00045 -0.00046 2.91188 R3 2.09757 0.00001 0.00000 0.00030 0.00030 2.09787 R4 2.09541 0.00002 0.00000 -0.00042 -0.00042 2.09499 R5 2.62658 -0.00124 0.00000 0.00099 0.00098 2.62756 R6 2.05890 -0.00014 0.00000 -0.00010 -0.00010 2.05880 R7 2.84861 0.00031 0.00000 0.00054 0.00054 2.84915 R8 2.62753 -0.00107 0.00000 0.00123 0.00124 2.62877 R9 2.05940 -0.00003 0.00000 -0.00013 -0.00013 2.05927 R10 4.04790 0.00199 0.00000 -0.00668 -0.00670 4.04121 R11 4.45479 0.00040 0.00000 0.00417 0.00418 4.45897 R12 2.09779 0.00000 0.00000 0.00002 0.00002 2.09781 R13 2.09472 -0.00007 0.00000 0.00007 0.00006 2.09478 R14 4.31463 0.00021 0.00000 -0.02225 -0.02224 4.29239 R15 2.05121 0.00001 0.00000 -0.00010 -0.00010 2.05111 R16 2.65784 0.00153 0.00000 -0.00035 -0.00035 2.65749 R17 2.05109 0.00001 0.00000 -0.00024 -0.00024 2.05085 R18 2.02924 -0.00067 0.00000 -0.00034 -0.00034 2.02890 R19 2.64599 -0.00153 0.00000 0.00152 0.00152 2.64751 R20 2.67043 -0.00009 0.00000 -0.00049 -0.00049 2.66994 R21 2.02818 -0.00016 0.00000 -0.00009 -0.00009 2.02808 R22 2.66804 -0.00040 0.00000 0.00002 0.00003 2.66806 R23 2.74505 0.00002 0.00000 -0.00010 -0.00010 2.74495 R24 2.74454 -0.00021 0.00000 -0.00033 -0.00035 2.74420 R25 2.07545 -0.00002 0.00000 -0.00013 -0.00013 2.07533 R26 2.07413 0.00033 0.00000 -0.00006 -0.00005 2.07408 A1 1.97062 -0.00022 0.00000 -0.00216 -0.00218 1.96844 A2 1.88465 0.00002 0.00000 -0.00059 -0.00059 1.88406 A3 1.91663 0.00012 0.00000 0.00151 0.00151 1.91814 A4 1.91261 -0.00005 0.00000 -0.00020 -0.00019 1.91242 A5 1.92911 0.00017 0.00000 0.00108 0.00108 1.93019 A6 1.84548 -0.00003 0.00000 0.00049 0.00049 1.84597 A7 2.09997 0.00027 0.00000 -0.00130 -0.00132 2.09865 A8 2.00355 -0.00006 0.00000 0.00067 0.00068 2.00422 A9 2.10679 -0.00008 0.00000 -0.00019 -0.00018 2.10661 A10 2.09778 -0.00046 0.00000 -0.00100 -0.00101 2.09677 A11 2.00403 0.00009 0.00000 -0.00110 -0.00109 2.00294 A12 1.69596 0.00038 0.00000 0.00369 0.00368 1.69964 A13 2.14590 0.00019 0.00000 0.00280 0.00279 2.14868 A14 2.10500 0.00032 0.00000 0.00117 0.00117 2.10617 A15 1.67352 0.00022 0.00000 -0.00304 -0.00303 1.67049 A16 1.54570 0.00033 0.00000 -0.00101 -0.00100 1.54470 A17 1.70948 -0.00049 0.00000 0.00179 0.00178 1.71127 A18 1.38531 -0.00027 0.00000 0.00106 0.00106 1.38637 A19 1.96843 0.00059 0.00000 0.00036 0.00035 1.96879 A20 1.91231 -0.00052 0.00000 0.00001 0.00001 1.91232 A21 1.93091 0.00012 0.00000 -0.00099 -0.00099 1.92992 A22 1.88339 0.00006 0.00000 0.00029 0.00029 1.88368 A23 1.91726 -0.00047 0.00000 0.00126 0.00126 1.91853 A24 1.84696 0.00018 0.00000 -0.00099 -0.00099 1.84597 A25 2.15414 0.00047 0.00000 -0.00825 -0.00826 2.14588 A26 2.11444 -0.00008 0.00000 0.00008 0.00009 2.11453 A27 2.05956 0.00021 0.00000 -0.00098 -0.00099 2.05857 A28 2.09610 -0.00009 0.00000 0.00080 0.00081 2.09691 A29 2.05942 -0.00013 0.00000 -0.00169 -0.00170 2.05773 A30 2.11415 -0.00001 0.00000 0.00060 0.00060 2.11475 A31 2.09607 0.00019 0.00000 0.00135 0.00135 2.09742 A32 1.88039 0.00142 0.00000 0.00291 0.00289 1.88328 A33 1.79394 -0.00095 0.00000 -0.00295 -0.00293 1.79101 A34 2.30250 -0.00039 0.00000 -0.00313 -0.00314 2.29936 A35 1.94078 0.00014 0.00000 -0.00079 -0.00081 1.93998 A36 1.90517 0.00018 0.00000 0.00024 0.00024 1.90541 A37 2.30454 0.00009 0.00000 -0.00191 -0.00192 2.30263 A38 1.90738 0.00025 0.00000 -0.00087 -0.00089 1.90649 A39 1.94360 -0.00007 0.00000 -0.00180 -0.00181 1.94180 A40 1.87435 -0.00007 0.00000 0.00021 0.00020 1.87455 A41 1.87475 -0.00010 0.00000 -0.00019 -0.00020 1.87455 A42 1.86180 -0.00027 0.00000 0.00008 0.00006 1.86186 A43 1.88837 -0.00034 0.00000 -0.00005 -0.00005 1.88832 A44 1.89713 0.00078 0.00000 0.00095 0.00098 1.89811 A45 1.88872 0.00023 0.00000 -0.00006 -0.00004 1.88868 A46 1.89818 -0.00023 0.00000 -0.00012 -0.00014 1.89804 A47 2.02324 -0.00018 0.00000 -0.00075 -0.00075 2.02249 A48 1.80417 0.00026 0.00000 0.00764 0.00763 1.81179 D1 -0.57315 0.00035 0.00000 -0.01229 -0.01228 -0.58544 D2 2.96642 0.00002 0.00000 -0.01013 -0.01013 2.95629 D3 1.54421 0.00016 0.00000 -0.01432 -0.01432 1.52989 D4 -1.19940 -0.00017 0.00000 -0.01217 -0.01217 -1.21157 D5 -2.73465 0.00020 0.00000 -0.01327 -0.01327 -2.74792 D6 0.80492 -0.00013 0.00000 -0.01112 -0.01112 0.79381 D7 -0.01030 -0.00015 0.00000 0.00784 0.00784 -0.00246 D8 2.08789 -0.00004 0.00000 0.00845 0.00845 2.09634 D9 -2.16550 -0.00006 0.00000 0.00667 0.00667 -2.15883 D10 -2.11175 0.00000 0.00000 0.01016 0.01016 -2.10159 D11 -0.01356 0.00012 0.00000 0.01077 0.01077 -0.00279 D12 2.01624 0.00009 0.00000 0.00899 0.00899 2.02523 D13 2.14431 -0.00003 0.00000 0.00905 0.00905 2.15336 D14 -2.04068 0.00008 0.00000 0.00966 0.00966 -2.03103 D15 -0.01089 0.00006 0.00000 0.00788 0.00788 -0.00301 D16 -2.70745 -0.00005 0.00000 0.00717 0.00716 -2.70029 D17 0.60710 -0.00035 0.00000 0.00768 0.00768 0.61478 D18 0.01255 0.00031 0.00000 0.00506 0.00506 0.01761 D19 -2.95609 0.00001 0.00000 0.00558 0.00558 -2.95051 D20 0.59011 -0.00015 0.00000 0.00011 0.00011 0.59021 D21 -1.52461 0.00008 0.00000 -0.00033 -0.00033 -1.52494 D22 2.75286 0.00008 0.00000 0.00003 0.00002 2.75287 D23 -2.95882 -0.00019 0.00000 -0.00194 -0.00194 -2.96076 D24 1.20964 0.00004 0.00000 -0.00238 -0.00237 1.20727 D25 -0.79607 0.00004 0.00000 -0.00202 -0.00202 -0.79810 D26 -1.17470 -0.00053 0.00000 0.00167 0.00166 -1.17303 D27 2.99377 -0.00030 0.00000 0.00123 0.00123 2.99499 D28 0.98805 -0.00030 0.00000 0.00158 0.00157 0.98963 D29 -1.33033 -0.00038 0.00000 0.00010 0.00010 -1.33023 D30 2.83813 -0.00015 0.00000 -0.00034 -0.00034 2.83779 D31 0.83242 -0.00015 0.00000 0.00002 0.00001 0.83243 D32 -0.61422 0.00027 0.00000 -0.00505 -0.00504 -0.61927 D33 2.70333 -0.00001 0.00000 -0.00679 -0.00679 2.69655 D34 2.95836 0.00037 0.00000 -0.00231 -0.00231 2.95604 D35 -0.00727 0.00010 0.00000 -0.00406 -0.00405 -0.01133 D36 1.16323 0.00074 0.00000 -0.00280 -0.00280 1.16043 D37 -1.80240 0.00046 0.00000 -0.00454 -0.00454 -1.80694 D38 1.61882 0.00054 0.00000 -0.00274 -0.00275 1.61606 D39 -1.34681 0.00026 0.00000 -0.00449 -0.00450 -1.35131 D40 1.10019 0.00011 0.00000 0.00310 0.00307 1.10327 D41 -0.91057 -0.00022 0.00000 0.00302 0.00300 -0.90757 D42 -1.02044 0.00046 0.00000 0.00404 0.00403 -1.01642 D43 -3.03120 0.00012 0.00000 0.00396 0.00395 -3.02725 D44 3.13192 0.00019 0.00000 0.00315 0.00314 3.13506 D45 1.12116 -0.00015 0.00000 0.00307 0.00307 1.12423 D46 0.46531 0.00084 0.00000 0.00172 0.00172 0.46703 D47 -1.71914 0.00033 0.00000 0.00105 0.00107 -1.71808 D48 2.53525 0.00039 0.00000 0.00063 0.00064 2.53589 D49 1.19888 0.00056 0.00000 0.00831 0.00831 1.20720 D50 0.00074 0.00034 0.00000 0.00171 0.00171 0.00245 D51 2.96826 0.00059 0.00000 0.00336 0.00336 2.97162 D52 -2.96978 0.00004 0.00000 0.00229 0.00230 -2.96749 D53 -0.00226 0.00029 0.00000 0.00395 0.00395 0.00168 D54 1.79031 0.00027 0.00000 0.01217 0.01216 1.80247 D55 -1.93380 0.00082 0.00000 0.00212 0.00213 -1.93167 D56 -0.01331 -0.00009 0.00000 0.00288 0.00289 -0.01042 D57 2.54578 0.00046 0.00000 -0.00716 -0.00715 2.53863 D58 -2.55693 -0.00004 0.00000 0.01030 0.01030 -2.54663 D59 0.00216 0.00051 0.00000 0.00026 0.00027 0.00242 D60 1.96129 0.00067 0.00000 -0.00414 -0.00417 1.95713 D61 -2.70713 -0.00032 0.00000 0.00062 0.00062 -2.70652 D62 -0.03149 -0.00055 0.00000 -0.00612 -0.00612 -0.03761 D63 0.02806 -0.00026 0.00000 0.00571 0.00570 0.03376 D64 2.71550 0.00021 0.00000 -0.00223 -0.00223 2.71327 D65 -0.04645 -0.00007 0.00000 -0.00930 -0.00929 -0.05574 D66 -2.07500 -0.00003 0.00000 -0.00925 -0.00925 -2.08425 D67 1.99756 -0.00010 0.00000 -0.00892 -0.00893 1.98863 D68 0.04774 0.00037 0.00000 0.00944 0.00944 0.05718 D69 2.07606 -0.00005 0.00000 0.00940 0.00939 2.08545 D70 -1.99557 -0.00028 0.00000 0.00835 0.00833 -1.98724 D71 -1.55515 -0.00045 0.00000 -0.00998 -0.00999 -1.56513 D72 0.46549 -0.00048 0.00000 -0.00944 -0.00947 0.45602 D73 2.59740 -0.00049 0.00000 -0.01014 -0.01016 2.58724 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.038692 0.001800 NO RMS Displacement 0.007738 0.001200 NO Predicted change in Energy= 3.482904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727248 0.887149 1.355684 2 6 0 1.146522 1.320336 -0.025527 3 6 0 1.038383 -1.373190 0.241047 4 6 0 0.667532 -0.645032 1.508101 5 1 0 1.456205 1.304952 2.081275 6 1 0 -0.249767 1.343038 1.613845 7 1 0 1.369799 -0.967021 2.305282 8 1 0 -0.338779 -0.963969 1.846341 9 6 0 2.051864 0.557019 -0.754252 10 1 0 2.669361 1.004127 -1.526835 11 6 0 1.997183 -0.841287 -0.615050 12 1 0 2.573239 -1.478431 -1.278376 13 1 0 0.838511 -2.444328 0.255036 14 1 0 1.026661 2.384191 -0.227503 15 6 0 -0.648228 -0.769121 -0.926722 16 1 0 -0.415566 -1.566234 -1.607308 17 6 0 -0.596982 0.623694 -1.068991 18 1 0 -0.304948 1.250486 -1.889748 19 8 0 -1.649595 1.205779 -0.329678 20 8 0 -1.737902 -1.110772 -0.094802 21 6 0 -2.359643 0.128362 0.337370 22 1 0 -3.399340 0.132307 -0.016316 23 1 0 -2.221912 0.232900 1.421220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507045 0.000000 3 C 2.539361 2.708844 0.000000 4 C 1.540901 2.538527 1.507704 0.000000 5 H 1.110144 2.129496 3.276196 2.180131 0.000000 6 H 1.108621 2.153528 3.304815 2.192041 1.769260 7 H 2.180035 3.273305 2.129760 1.110114 2.284624 8 H 2.191756 3.305761 2.154299 1.108508 2.902614 9 C 2.513051 1.390445 2.396554 2.911966 2.992395 10 H 3.477700 2.161701 3.381883 3.992227 3.818468 11 C 2.912734 2.396617 1.391086 2.512819 3.488434 12 H 3.992734 3.382048 2.162292 3.477173 4.503581 13 H 3.510349 3.787649 1.089716 2.199290 4.215899 14 H 2.199378 1.089471 3.786500 3.509627 2.584515 15 C 3.137602 2.898122 2.138514 2.770377 4.216452 16 H 4.013033 3.643410 2.359587 3.424543 5.035165 17 C 2.775255 2.148007 2.894506 3.138482 3.821501 18 H 3.424948 2.363676 3.637101 4.010497 4.344381 19 O 2.931101 2.814943 3.768559 3.488841 3.933005 20 O 3.488920 3.772928 2.808811 2.927854 4.557780 21 C 3.337906 3.720979 3.716250 3.336546 4.357323 22 H 4.413717 4.698549 4.693202 4.412205 5.417685 23 H 3.021569 3.823865 3.821237 3.021125 3.887610 6 7 8 9 10 6 H 0.000000 7 H 2.904729 0.000000 8 H 2.320401 1.769146 0.000000 9 C 3.394587 3.485493 3.845993 0.000000 10 H 4.301167 4.501045 4.929566 1.085399 0.000000 11 C 3.845522 2.989609 3.395617 1.406281 2.165347 12 H 4.928996 3.814763 4.302137 2.165547 2.496810 13 H 4.168316 2.582289 2.471787 3.391014 4.291726 14 H 2.470593 4.214660 4.168384 2.160339 2.508246 15 C 3.327833 3.815423 2.797070 3.013120 3.809322 16 H 4.343638 4.342229 3.506610 3.365133 4.016218 17 C 2.799219 4.217146 3.329640 2.668313 3.320142 18 H 3.505250 5.031937 4.343191 2.706439 3.006478 19 O 2.399092 4.558598 3.340823 3.781793 4.486338 20 O 3.339941 3.929233 2.397318 4.192700 5.093867 21 C 2.748891 4.356751 2.748466 4.564732 5.434436 22 H 3.747414 5.416921 3.746778 5.517297 6.314339 23 H 2.271314 3.888671 2.271433 4.806547 5.762843 11 12 13 14 15 11 C 0.000000 12 H 1.085263 0.000000 13 H 2.160859 2.508704 0.000000 14 H 3.390547 4.291396 4.856216 0.000000 15 C 2.664685 3.317323 2.532442 3.638343 0.000000 16 H 2.707671 3.008133 2.410826 4.426030 1.073647 17 C 3.013623 3.809603 3.636819 2.538438 1.401000 18 H 3.361573 4.013069 4.422584 2.412784 2.263641 19 O 4.191766 5.092872 4.455989 2.925994 2.293344 20 O 3.780759 4.485751 2.922099 4.458159 1.412872 21 C 4.563907 5.433760 4.105326 4.107907 2.309188 22 H 5.516233 6.313397 4.967098 4.970420 3.034804 23 H 4.806353 5.762807 4.230097 4.230788 2.998893 16 17 18 19 20 16 H 0.000000 17 C 2.262407 0.000000 18 H 2.833006 1.073216 0.000000 19 O 3.292297 1.411878 2.060071 0.000000 20 O 2.060022 2.293276 3.294044 2.330101 0.000000 21 C 3.229994 2.308717 3.231251 1.452565 1.452167 22 H 3.784073 3.033611 3.786203 2.076571 2.076483 23 H 3.958756 2.999044 3.958881 2.083190 2.082797 21 22 23 21 C 0.000000 22 H 1.098217 0.000000 23 H 1.097556 1.860905 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 -0.704205 -0.772416 1.434276 2 6 0 -1.096374 -1.354487 0.100641 3 6 0 -1.089785 1.354349 0.101401 4 6 0 -0.702259 0.768484 1.435476 5 1 0 -1.422913 -1.144019 2.194401 6 1 0 0.286913 -1.163816 1.740105 7 1 0 -1.422154 1.140605 2.194179 8 1 0 0.288918 1.156579 1.744895 9 6 0 -2.023525 -0.700859 -0.703410 10 1 0 -2.618031 -1.244470 -1.430830 11 6 0 -2.021567 0.705420 -0.702211 12 1 0 -2.615525 1.252337 -1.427395 13 1 0 -0.929687 2.428425 0.010785 14 1 0 -0.935762 -2.427784 0.004800 15 6 0 0.627065 0.702238 -0.994235 16 1 0 0.370491 1.419418 -1.750898 17 6 0 0.628363 -0.698754 -0.999010 18 1 0 0.366095 -1.413581 -1.755338 19 8 0 1.695911 -1.165592 -0.201638 20 8 0 1.696839 1.164500 -0.195421 21 6 0 2.360471 -0.002050 0.359143 22 1 0 3.402347 -0.001710 0.011901 23 1 0 2.218202 -0.004794 1.447435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997306 1.0984345 1.0239413 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4000508992 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005553 0.000747 -0.001585 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543212266382E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001683 -0.000015979 0.000050587 2 6 -0.000488103 0.000190767 -0.000303961 3 6 -0.000305396 0.000010951 0.000020777 4 6 0.000042293 -0.000027979 0.000028443 5 1 -0.000006672 -0.000000891 0.000001891 6 1 -0.000002286 -0.000001514 0.000002339 7 1 0.000003613 -0.000001820 -0.000001949 8 1 -0.000020034 -0.000042055 -0.000012826 9 6 0.000253293 -0.000393171 -0.000100246 10 1 0.000026179 0.000002480 0.000027652 11 6 0.000107064 0.000298678 -0.000103499 12 1 0.000006978 -0.000002405 0.000010701 13 1 0.000012436 0.000013427 -0.000028896 14 1 0.000108469 0.000072855 0.000073824 15 6 0.000112900 -0.000391845 0.000115597 16 1 -0.000041310 0.000014185 -0.000046465 17 6 0.000392213 0.000215815 0.000353194 18 1 -0.000024955 -0.000014186 -0.000055574 19 8 -0.000154382 0.000005684 0.000040000 20 8 -0.000014308 0.000031743 -0.000037493 21 6 -0.000045941 0.000009216 -0.000015069 22 1 0.000002083 -0.000004572 -0.000004792 23 1 0.000034183 0.000030613 -0.000014234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488103 RMS 0.000141452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359739 RMS 0.000083015 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11073 0.00112 0.00212 0.00332 0.00383 Eigenvalues --- 0.00977 0.01204 0.01222 0.01550 0.01860 Eigenvalues --- 0.01912 0.02040 0.02334 0.02479 0.02553 Eigenvalues --- 0.02683 0.03424 0.03501 0.03904 0.04072 Eigenvalues --- 0.04646 0.05025 0.05325 0.05511 0.05908 Eigenvalues --- 0.06157 0.06655 0.07557 0.07621 0.08521 Eigenvalues --- 0.09005 0.10011 0.10494 0.10652 0.10805 Eigenvalues --- 0.13742 0.14759 0.16831 0.20674 0.22885 Eigenvalues --- 0.23023 0.24050 0.24291 0.24898 0.25088 Eigenvalues --- 0.25144 0.25668 0.26455 0.26822 0.26987 Eigenvalues --- 0.27416 0.28078 0.30813 0.31336 0.32775 Eigenvalues --- 0.33628 0.34748 0.38218 0.39940 0.45921 Eigenvalues --- 0.58243 0.58978 0.67818 Eigenvectors required to have negative eigenvalues: R10 D58 D57 D54 D64 1 0.49749 -0.26523 0.26510 -0.23534 0.20607 D61 D1 D17 D16 A25 1 -0.20384 0.18106 -0.18010 -0.16495 0.16168 RFO step: Lambda0=2.597669508D-06 Lambda=-5.03325457D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165993 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84790 0.00021 0.00000 0.00085 0.00085 2.84875 R2 2.91188 0.00010 0.00000 0.00019 0.00019 2.91207 R3 2.09787 0.00000 0.00000 0.00001 0.00001 2.09788 R4 2.09499 0.00000 0.00000 -0.00013 -0.00013 2.09486 R5 2.62756 0.00028 0.00000 0.00043 0.00043 2.62799 R6 2.05880 0.00005 0.00000 0.00018 0.00018 2.05898 R7 2.84915 -0.00007 0.00000 -0.00065 -0.00065 2.84850 R8 2.62877 0.00019 0.00000 -0.00091 -0.00091 2.62786 R9 2.05927 -0.00002 0.00000 -0.00035 -0.00035 2.05891 R10 4.04121 -0.00036 0.00000 0.01222 0.01222 4.05342 R11 4.45897 -0.00002 0.00000 0.00385 0.00385 4.46283 R12 2.09781 0.00000 0.00000 0.00004 0.00004 2.09785 R13 2.09478 0.00004 0.00000 0.00023 0.00023 2.09501 R14 4.29239 -0.00005 0.00000 -0.00726 -0.00726 4.28513 R15 2.05111 0.00000 0.00000 -0.00010 -0.00010 2.05101 R16 2.65749 -0.00023 0.00000 0.00016 0.00016 2.65765 R17 2.05085 0.00000 0.00000 0.00019 0.00019 2.05104 R18 2.02890 0.00007 0.00000 -0.00055 -0.00055 2.02835 R19 2.64751 0.00021 0.00000 -0.00037 -0.00036 2.64714 R20 2.66994 -0.00004 0.00000 -0.00107 -0.00107 2.66887 R21 2.02808 0.00003 0.00000 0.00040 0.00040 2.02848 R22 2.66806 0.00012 0.00000 0.00104 0.00104 2.66910 R23 2.74495 -0.00005 0.00000 -0.00044 -0.00044 2.74451 R24 2.74420 0.00004 0.00000 0.00035 0.00035 2.74454 R25 2.07533 0.00000 0.00000 -0.00010 -0.00010 2.07523 R26 2.07408 -0.00007 0.00000 0.00008 0.00008 2.07416 A1 1.96844 0.00007 0.00000 0.00059 0.00059 1.96903 A2 1.88406 -0.00001 0.00000 -0.00057 -0.00057 1.88349 A3 1.91814 -0.00003 0.00000 0.00017 0.00017 1.91832 A4 1.91242 -0.00002 0.00000 -0.00034 -0.00033 1.91208 A5 1.93019 -0.00002 0.00000 0.00009 0.00009 1.93028 A6 1.84597 0.00001 0.00000 -0.00001 -0.00001 1.84596 A7 2.09865 -0.00014 0.00000 -0.00138 -0.00139 2.09727 A8 2.00422 0.00003 0.00000 -0.00060 -0.00060 2.00362 A9 2.10661 0.00006 0.00000 -0.00009 -0.00010 2.10651 A10 2.09677 0.00004 0.00000 0.00098 0.00098 2.09775 A11 2.00294 0.00001 0.00000 0.00106 0.00105 2.00400 A12 1.69964 -0.00005 0.00000 -0.00309 -0.00309 1.69656 A13 2.14868 -0.00003 0.00000 -0.00368 -0.00368 2.14500 A14 2.10617 -0.00004 0.00000 0.00023 0.00023 2.10640 A15 1.67049 -0.00002 0.00000 -0.00125 -0.00125 1.66924 A16 1.54470 -0.00003 0.00000 -0.00094 -0.00094 1.54376 A17 1.71127 0.00006 0.00000 -0.00117 -0.00117 1.71010 A18 1.38637 0.00004 0.00000 -0.00077 -0.00077 1.38560 A19 1.96879 -0.00008 0.00000 0.00013 0.00013 1.96892 A20 1.91232 0.00007 0.00000 -0.00009 -0.00009 1.91223 A21 1.92992 0.00000 0.00000 0.00027 0.00027 1.93019 A22 1.88368 -0.00002 0.00000 0.00015 0.00015 1.88383 A23 1.91853 0.00006 0.00000 -0.00032 -0.00032 1.91821 A24 1.84597 -0.00003 0.00000 -0.00017 -0.00017 1.84580 A25 2.14588 -0.00009 0.00000 0.00080 0.00080 2.14668 A26 2.11453 0.00000 0.00000 0.00001 0.00001 2.11455 A27 2.05857 -0.00002 0.00000 -0.00004 -0.00004 2.05853 A28 2.09691 0.00001 0.00000 0.00003 0.00003 2.09693 A29 2.05773 0.00007 0.00000 0.00100 0.00100 2.05872 A30 2.11475 -0.00002 0.00000 -0.00023 -0.00023 2.11452 A31 2.09742 -0.00005 0.00000 -0.00064 -0.00064 2.09678 A32 1.88328 -0.00032 0.00000 -0.00333 -0.00332 1.87996 A33 1.79101 0.00019 0.00000 0.00068 0.00068 1.79169 A34 2.29936 0.00006 0.00000 0.00224 0.00223 2.30159 A35 1.93998 -0.00002 0.00000 0.00105 0.00104 1.94102 A36 1.90541 -0.00002 0.00000 0.00063 0.00063 1.90603 A37 2.30263 -0.00004 0.00000 -0.00173 -0.00174 2.30089 A38 1.90649 -0.00004 0.00000 -0.00059 -0.00059 1.90590 A39 1.94180 0.00000 0.00000 -0.00103 -0.00104 1.94076 A40 1.87455 -0.00001 0.00000 -0.00005 -0.00005 1.87450 A41 1.87455 0.00003 0.00000 -0.00003 -0.00003 1.87452 A42 1.86186 0.00005 0.00000 -0.00013 -0.00013 1.86172 A43 1.88832 0.00008 0.00000 0.00030 0.00030 1.88863 A44 1.89811 -0.00018 0.00000 -0.00033 -0.00033 1.89777 A45 1.88868 -0.00005 0.00000 -0.00014 -0.00014 1.88854 A46 1.89804 0.00007 0.00000 -0.00030 -0.00030 1.89774 A47 2.02249 0.00004 0.00000 0.00056 0.00056 2.02305 A48 1.81179 -0.00004 0.00000 0.00134 0.00134 1.81314 D1 -0.58544 -0.00004 0.00000 -0.00207 -0.00207 -0.58751 D2 2.95629 0.00005 0.00000 0.00327 0.00327 2.95956 D3 1.52989 -0.00003 0.00000 -0.00252 -0.00252 1.52738 D4 -1.21157 0.00006 0.00000 0.00283 0.00283 -1.20874 D5 -2.74792 -0.00005 0.00000 -0.00275 -0.00275 -2.75067 D6 0.79381 0.00004 0.00000 0.00260 0.00260 0.79640 D7 -0.00246 0.00002 0.00000 0.00352 0.00352 0.00106 D8 2.09634 0.00000 0.00000 0.00373 0.00373 2.10007 D9 -2.15883 0.00001 0.00000 0.00363 0.00363 -2.15519 D10 -2.10159 0.00001 0.00000 0.00409 0.00409 -2.09750 D11 -0.00279 -0.00002 0.00000 0.00431 0.00431 0.00151 D12 2.02523 -0.00001 0.00000 0.00420 0.00420 2.02943 D13 2.15336 0.00002 0.00000 0.00425 0.00425 2.15761 D14 -2.03103 0.00000 0.00000 0.00446 0.00446 -2.02657 D15 -0.00301 0.00001 0.00000 0.00436 0.00436 0.00135 D16 -2.70029 0.00003 0.00000 0.00148 0.00148 -2.69880 D17 0.61478 0.00006 0.00000 0.00149 0.00149 0.61627 D18 0.01761 -0.00008 0.00000 -0.00432 -0.00432 0.01329 D19 -2.95051 -0.00005 0.00000 -0.00431 -0.00432 -2.95483 D20 0.59021 0.00002 0.00000 -0.00451 -0.00451 0.58570 D21 -1.52494 -0.00001 0.00000 -0.00458 -0.00458 -1.52953 D22 2.75287 0.00000 0.00000 -0.00430 -0.00430 2.74857 D23 -2.96076 0.00002 0.00000 0.00126 0.00126 -2.95950 D24 1.20727 -0.00001 0.00000 0.00118 0.00119 1.20846 D25 -0.79810 0.00000 0.00000 0.00147 0.00147 -0.79663 D26 -1.17303 0.00007 0.00000 -0.00136 -0.00136 -1.17439 D27 2.99499 0.00004 0.00000 -0.00143 -0.00143 2.99356 D28 0.98963 0.00005 0.00000 -0.00115 -0.00115 0.98848 D29 -1.33023 0.00006 0.00000 -0.00087 -0.00087 -1.33110 D30 2.83779 0.00003 0.00000 -0.00094 -0.00094 2.83685 D31 0.83243 0.00004 0.00000 -0.00065 -0.00066 0.83177 D32 -0.61927 -0.00003 0.00000 0.00393 0.00393 -0.61533 D33 2.69655 -0.00002 0.00000 0.00318 0.00318 2.69972 D34 2.95604 -0.00005 0.00000 -0.00238 -0.00238 2.95366 D35 -0.01133 -0.00003 0.00000 -0.00314 -0.00314 -0.01446 D36 1.16043 -0.00010 0.00000 -0.00026 -0.00026 1.16017 D37 -1.80694 -0.00008 0.00000 -0.00101 -0.00101 -1.80795 D38 1.61606 -0.00008 0.00000 -0.00086 -0.00086 1.61520 D39 -1.35131 -0.00006 0.00000 -0.00162 -0.00162 -1.35293 D40 1.10327 -0.00004 0.00000 0.00013 0.00012 1.10339 D41 -0.90757 0.00003 0.00000 0.00043 0.00043 -0.90713 D42 -1.01642 -0.00007 0.00000 -0.00001 -0.00001 -1.01643 D43 -3.02725 0.00000 0.00000 0.00030 0.00030 -3.02695 D44 3.13506 -0.00003 0.00000 0.00028 0.00028 3.13534 D45 1.12423 0.00004 0.00000 0.00059 0.00059 1.12482 D46 0.46703 -0.00013 0.00000 -0.00516 -0.00517 0.46187 D47 -1.71808 -0.00006 0.00000 -0.00530 -0.00530 -1.72337 D48 2.53589 -0.00006 0.00000 -0.00523 -0.00523 2.53066 D49 1.20720 -0.00009 0.00000 0.00465 0.00465 1.21184 D50 0.00245 -0.00009 0.00000 -0.00278 -0.00278 -0.00032 D51 2.97162 -0.00010 0.00000 -0.00199 -0.00199 2.96964 D52 -2.96749 -0.00005 0.00000 -0.00277 -0.00277 -2.97026 D53 0.00168 -0.00007 0.00000 -0.00198 -0.00198 -0.00030 D54 1.80247 -0.00003 0.00000 0.00455 0.00455 1.80702 D55 -1.93167 -0.00018 0.00000 -0.00254 -0.00254 -1.93421 D56 -0.01042 0.00005 0.00000 0.01200 0.01200 0.00158 D57 2.53863 -0.00010 0.00000 0.00491 0.00491 2.54354 D58 -2.54663 0.00002 0.00000 0.00400 0.00399 -2.54263 D59 0.00242 -0.00013 0.00000 -0.00309 -0.00309 -0.00067 D60 1.95713 -0.00016 0.00000 -0.00241 -0.00241 1.95471 D61 -2.70652 0.00007 0.00000 -0.00595 -0.00595 -2.71247 D62 -0.03761 0.00013 0.00000 0.00077 0.00077 -0.03684 D63 0.03376 0.00008 0.00000 0.00415 0.00415 0.03791 D64 2.71327 -0.00005 0.00000 -0.00167 -0.00167 2.71160 D65 -0.05574 0.00000 0.00000 -0.00359 -0.00359 -0.05933 D66 -2.08425 0.00000 0.00000 -0.00351 -0.00351 -2.08776 D67 1.98863 0.00001 0.00000 -0.00418 -0.00419 1.98445 D68 0.05718 -0.00007 0.00000 0.00175 0.00175 0.05893 D69 2.08545 0.00002 0.00000 0.00197 0.00197 2.08742 D70 -1.98724 0.00008 0.00000 0.00237 0.00237 -1.98487 D71 -1.56513 0.00009 0.00000 -0.00002 -0.00002 -1.56515 D72 0.45602 0.00009 0.00000 -0.00052 -0.00052 0.45551 D73 2.58724 0.00010 0.00000 -0.00055 -0.00055 2.58670 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.006142 0.001800 NO RMS Displacement 0.001660 0.001200 NO Predicted change in Energy=-1.218442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726500 0.886784 1.354381 2 6 0 1.144952 1.320214 -0.027492 3 6 0 1.041633 -1.374296 0.242577 4 6 0 0.666956 -0.645418 1.507682 5 1 0 1.456395 1.304625 2.079016 6 1 0 -0.250062 1.342893 1.613582 7 1 0 1.366928 -0.966470 2.307284 8 1 0 -0.340253 -0.964862 1.843163 9 6 0 2.052160 0.557032 -0.754468 10 1 0 2.670448 1.004104 -1.526363 11 6 0 1.998335 -0.841308 -0.614407 12 1 0 2.574755 -1.478009 -1.278007 13 1 0 0.841417 -2.445194 0.255329 14 1 0 1.027490 2.384765 -0.227711 15 6 0 -0.650705 -0.768823 -0.928031 16 1 0 -0.414863 -1.566438 -1.606472 17 6 0 -0.596249 0.623978 -1.067332 18 1 0 -0.305736 1.250449 -1.889147 19 8 0 -1.650234 1.206195 -0.329029 20 8 0 -1.740135 -1.110397 -0.096719 21 6 0 -2.360031 0.128960 0.338072 22 1 0 -3.400367 0.134016 -0.013548 23 1 0 -2.219488 0.232156 1.421732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507493 0.000000 3 C 2.539271 2.709981 0.000000 4 C 1.541002 2.539478 1.507361 0.000000 5 H 1.110151 2.129464 3.274317 2.179978 0.000000 6 H 1.108554 2.153996 3.306243 2.192149 1.769206 7 H 2.180074 3.275572 2.129590 1.110134 2.284290 8 H 2.192136 3.305564 2.153862 1.108631 2.904159 9 C 2.512639 1.390672 2.396934 2.912388 2.990396 10 H 3.477267 2.161869 3.382155 3.992535 3.816150 11 C 2.912042 2.396854 1.390603 2.512809 3.486152 12 H 3.992212 3.382037 2.161803 3.477494 4.501487 13 H 3.510441 3.788195 1.089529 2.199550 4.214876 14 H 2.199445 1.089566 3.788392 3.510496 2.582954 15 C 3.138013 2.898177 2.144978 2.772032 4.216799 16 H 4.010942 3.641286 2.361627 3.422947 5.032637 17 C 2.771898 2.144247 2.896829 3.136519 3.817870 18 H 3.423190 2.361170 3.639909 4.009849 4.342161 19 O 2.929975 2.813715 3.772508 3.488746 3.931859 20 O 3.489800 3.773114 2.814782 2.929914 4.558943 21 C 3.336742 3.719896 3.720244 3.336210 4.356395 22 H 4.412359 4.697572 4.698081 4.411890 5.416391 23 H 3.018595 3.821463 3.821781 3.018126 3.885142 6 7 8 9 10 6 H 0.000000 7 H 2.903280 0.000000 8 H 2.320899 1.769146 0.000000 9 C 3.394918 3.487826 3.845451 0.000000 10 H 4.301559 4.503241 4.928981 1.085346 0.000000 11 C 3.845771 2.991759 3.394689 1.406367 2.165398 12 H 4.929337 3.817699 4.301429 2.165315 2.496342 13 H 4.169626 2.583275 2.471628 3.391010 4.291555 14 H 2.471436 4.215708 4.168841 2.160563 2.508393 15 C 3.328611 3.818006 2.795412 3.015543 3.811998 16 H 4.342823 4.341915 3.502491 3.364705 4.016621 17 C 2.797138 4.215640 3.325797 2.667665 3.320620 18 H 3.504390 5.032153 4.340384 2.707028 3.008317 19 O 2.398522 4.557838 3.338855 3.782875 4.488067 20 O 3.341269 3.931130 2.396662 4.194575 5.095904 21 C 2.748186 4.355225 2.746133 4.565558 5.435781 22 H 3.746112 5.415204 3.744222 5.518873 6.316681 23 H 2.269181 3.883721 2.267593 4.805037 5.761827 11 12 13 14 15 11 C 0.000000 12 H 1.085363 0.000000 13 H 2.160405 2.508192 0.000000 14 H 3.391109 4.291640 4.857618 0.000000 15 C 2.668526 3.320997 2.537122 3.640316 0.000000 16 H 2.708049 3.008907 2.411795 4.426440 1.073357 17 C 3.013979 3.810249 3.638149 2.538082 1.400808 18 H 3.362909 4.014375 4.424084 2.413407 2.262788 19 O 4.193539 5.094708 4.458973 2.927371 2.293154 20 O 3.783724 4.488747 2.927461 4.460164 1.412306 21 C 4.565521 5.435638 4.108817 4.109022 2.308857 22 H 5.518901 6.316610 4.971654 4.971685 3.035134 23 H 4.805021 5.761772 4.230584 4.230515 2.997403 16 17 18 19 20 16 H 0.000000 17 C 2.263072 0.000000 18 H 2.833138 1.073427 0.000000 19 O 3.293250 1.412428 2.060001 0.000000 20 O 2.060018 2.293168 3.293007 2.329946 0.000000 21 C 3.230991 2.308923 3.230846 1.452332 1.452349 22 H 3.787108 3.035391 3.786956 2.076550 2.076500 23 H 3.957478 2.997310 3.957435 2.082779 2.082768 21 22 23 21 C 0.000000 22 H 1.098163 0.000000 23 H 1.097598 1.861219 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 -0.703085 -0.771262 1.433873 2 6 0 -1.094385 -1.354924 0.100172 3 6 0 -1.093990 1.355056 0.102010 4 6 0 -0.702067 0.769739 1.434653 5 1 0 -1.422400 -1.142741 2.193495 6 1 0 0.287827 -1.162057 1.740902 7 1 0 -1.419691 1.141546 2.195687 8 1 0 0.289879 1.158841 1.740767 9 6 0 -2.023877 -0.702455 -0.702509 10 1 0 -2.619051 -1.246894 -1.428684 11 6 0 -2.023465 0.703911 -0.701648 12 1 0 -2.618167 1.249447 -1.427410 13 1 0 -0.934068 2.428784 0.009252 14 1 0 -0.935654 -2.428833 0.007014 15 6 0 0.628769 0.701394 -0.996060 16 1 0 0.368492 1.418403 -1.751208 17 6 0 0.627514 -0.699413 -0.996716 18 1 0 0.366968 -1.414733 -1.753471 19 8 0 1.696821 -1.165241 -0.200137 20 8 0 1.698230 1.164703 -0.198434 21 6 0 2.360677 -0.001090 0.359608 22 1 0 3.403151 -0.001413 0.014340 23 1 0 2.215754 -0.001776 1.447596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000673 1.0979025 1.0232234 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3713767433 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000452 -0.000094 -0.000219 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543264852973E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029657 0.000004339 0.000010241 2 6 0.000077097 -0.000099927 0.000068698 3 6 0.000015470 0.000014759 -0.000032918 4 6 0.000001452 0.000011575 0.000038876 5 1 -0.000007250 0.000005668 0.000007350 6 1 -0.000007592 -0.000005649 -0.000004701 7 1 0.000003840 0.000001179 -0.000003513 8 1 0.000014414 0.000001976 0.000001402 9 6 -0.000038739 0.000039430 0.000006541 10 1 -0.000004164 -0.000000761 -0.000005043 11 6 -0.000002650 -0.000030643 -0.000005054 12 1 0.000001695 -0.000005463 0.000005895 13 1 0.000022994 -0.000024225 0.000034380 14 1 -0.000029606 -0.000014763 -0.000028800 15 6 0.000035170 0.000072108 -0.000003326 16 1 0.000009408 -0.000011573 -0.000014058 17 6 -0.000119812 0.000037389 -0.000096634 18 1 0.000012521 0.000013373 -0.000006672 19 8 0.000019343 0.000014782 0.000007450 20 8 0.000009258 -0.000044941 0.000007767 21 6 -0.000011743 0.000014851 0.000007517 22 1 -0.000001974 0.000005767 -0.000001268 23 1 -0.000028790 0.000000749 0.000005869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119812 RMS 0.000031898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115800 RMS 0.000024175 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11310 0.00041 0.00218 0.00326 0.00396 Eigenvalues --- 0.00978 0.01219 0.01221 0.01539 0.01892 Eigenvalues --- 0.01924 0.02040 0.02337 0.02477 0.02553 Eigenvalues --- 0.02685 0.03425 0.03503 0.03912 0.04087 Eigenvalues --- 0.04650 0.05027 0.05329 0.05513 0.05913 Eigenvalues --- 0.06164 0.06656 0.07554 0.07619 0.08528 Eigenvalues --- 0.09009 0.10008 0.10497 0.10649 0.10825 Eigenvalues --- 0.13744 0.14772 0.16856 0.20675 0.22891 Eigenvalues --- 0.23028 0.24051 0.24291 0.24899 0.25091 Eigenvalues --- 0.25144 0.25669 0.26455 0.26834 0.26990 Eigenvalues --- 0.27415 0.28080 0.30864 0.31350 0.32806 Eigenvalues --- 0.33633 0.34754 0.38226 0.39941 0.45934 Eigenvalues --- 0.58246 0.58984 0.67827 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D54 D61 1 0.50152 0.26803 -0.26163 -0.22997 -0.20686 D64 D17 D1 D16 A25 1 0.20426 -0.17856 0.17854 -0.16413 0.16268 RFO step: Lambda0=5.009668946D-08 Lambda=-8.46330706D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106683 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84875 -0.00003 0.00000 -0.00001 -0.00001 2.84874 R2 2.91207 -0.00005 0.00000 -0.00010 -0.00010 2.91197 R3 2.09788 0.00000 0.00000 -0.00006 -0.00006 2.09783 R4 2.09486 0.00000 0.00000 0.00005 0.00005 2.09492 R5 2.62799 -0.00005 0.00000 0.00020 0.00020 2.62819 R6 2.05898 -0.00001 0.00000 0.00010 0.00010 2.05909 R7 2.84850 0.00004 0.00000 -0.00001 -0.00001 2.84849 R8 2.62786 -0.00003 0.00000 -0.00009 -0.00009 2.62776 R9 2.05891 0.00002 0.00000 0.00003 0.00003 2.05894 R10 4.05342 0.00010 0.00000 0.00309 0.00309 4.05651 R11 4.46283 0.00000 0.00000 0.00030 0.00030 4.46313 R12 2.09785 0.00000 0.00000 -0.00004 -0.00004 2.09781 R13 2.09501 -0.00001 0.00000 0.00000 0.00000 2.09501 R14 4.28513 0.00004 0.00000 0.00469 0.00469 4.28982 R15 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05096 R16 2.65765 -0.00002 0.00000 -0.00012 -0.00012 2.65752 R17 2.05104 0.00000 0.00000 0.00002 0.00002 2.05106 R18 2.02835 0.00002 0.00000 -0.00002 -0.00002 2.02833 R19 2.64714 0.00005 0.00000 0.00014 0.00014 2.64729 R20 2.66887 0.00003 0.00000 -0.00018 -0.00018 2.66869 R21 2.02848 0.00002 0.00000 0.00014 0.00014 2.02862 R22 2.66910 0.00000 0.00000 0.00026 0.00026 2.66936 R23 2.74451 0.00003 0.00000 -0.00007 -0.00007 2.74444 R24 2.74454 0.00002 0.00000 0.00017 0.00017 2.74471 R25 2.07523 0.00000 0.00000 0.00004 0.00004 2.07527 R26 2.07416 0.00002 0.00000 -0.00003 -0.00003 2.07413 A1 1.96903 -0.00004 0.00000 -0.00026 -0.00026 1.96877 A2 1.88349 0.00001 0.00000 0.00024 0.00024 1.88373 A3 1.91832 0.00001 0.00000 -0.00008 -0.00008 1.91824 A4 1.91208 0.00002 0.00000 0.00029 0.00029 1.91237 A5 1.93028 0.00000 0.00000 -0.00017 -0.00017 1.93012 A6 1.84596 -0.00001 0.00000 0.00001 0.00001 1.84598 A7 2.09727 0.00006 0.00000 0.00009 0.00009 2.09735 A8 2.00362 -0.00002 0.00000 -0.00007 -0.00007 2.00356 A9 2.10651 -0.00004 0.00000 -0.00030 -0.00030 2.10621 A10 2.09775 0.00002 0.00000 0.00043 0.00043 2.09818 A11 2.00400 -0.00001 0.00000 -0.00025 -0.00025 2.00374 A12 1.69656 0.00000 0.00000 -0.00060 -0.00060 1.69596 A13 2.14500 0.00001 0.00000 -0.00060 -0.00060 2.14439 A14 2.10640 -0.00001 0.00000 0.00003 0.00003 2.10643 A15 1.66924 0.00000 0.00000 -0.00110 -0.00110 1.66814 A16 1.54376 -0.00001 0.00000 -0.00115 -0.00115 1.54261 A17 1.71010 0.00001 0.00000 0.00123 0.00123 1.71132 A18 1.38560 0.00001 0.00000 0.00135 0.00135 1.38695 A19 1.96892 0.00000 0.00000 -0.00011 -0.00011 1.96881 A20 1.91223 0.00000 0.00000 0.00012 0.00012 1.91235 A21 1.93019 0.00000 0.00000 -0.00004 -0.00004 1.93015 A22 1.88383 0.00001 0.00000 0.00012 0.00012 1.88395 A23 1.91821 0.00000 0.00000 -0.00024 -0.00024 1.91797 A24 1.84580 0.00001 0.00000 0.00017 0.00017 1.84597 A25 2.14668 0.00003 0.00000 0.00022 0.00022 2.14690 A26 2.11455 0.00001 0.00000 0.00006 0.00006 2.11461 A27 2.05853 -0.00001 0.00000 -0.00027 -0.00027 2.05826 A28 2.09693 0.00000 0.00000 0.00018 0.00018 2.09711 A29 2.05872 -0.00003 0.00000 -0.00016 -0.00016 2.05857 A30 2.11452 0.00000 0.00000 -0.00001 -0.00001 2.11451 A31 2.09678 0.00002 0.00000 0.00016 0.00016 2.09694 A32 1.87996 0.00012 0.00000 0.00080 0.00080 1.88076 A33 1.79169 -0.00005 0.00000 -0.00075 -0.00075 1.79094 A34 2.30159 -0.00001 0.00000 0.00024 0.00024 2.30183 A35 1.94102 0.00001 0.00000 0.00026 0.00026 1.94127 A36 1.90603 -0.00001 0.00000 0.00015 0.00015 1.90619 A37 2.30089 0.00001 0.00000 -0.00034 -0.00034 2.30055 A38 1.90590 0.00000 0.00000 -0.00015 -0.00015 1.90574 A39 1.94076 0.00001 0.00000 -0.00017 -0.00017 1.94059 A40 1.87450 0.00001 0.00000 0.00006 0.00005 1.87455 A41 1.87452 0.00000 0.00000 0.00000 0.00000 1.87451 A42 1.86172 0.00000 0.00000 0.00005 0.00005 1.86177 A43 1.88863 -0.00003 0.00000 -0.00003 -0.00003 1.88859 A44 1.89777 0.00005 0.00000 0.00018 0.00018 1.89795 A45 1.88854 0.00002 0.00000 -0.00003 -0.00003 1.88850 A46 1.89774 -0.00003 0.00000 0.00005 0.00005 1.89778 A47 2.02305 -0.00001 0.00000 -0.00019 -0.00019 2.02286 A48 1.81314 0.00001 0.00000 -0.00109 -0.00109 1.81205 D1 -0.58751 -0.00001 0.00000 -0.00131 -0.00131 -0.58882 D2 2.95956 -0.00002 0.00000 -0.00053 -0.00053 2.95903 D3 1.52738 0.00000 0.00000 -0.00095 -0.00095 1.52643 D4 -1.20874 -0.00001 0.00000 -0.00017 -0.00017 -1.20891 D5 -2.75067 0.00001 0.00000 -0.00085 -0.00085 -2.75151 D6 0.79640 0.00000 0.00000 -0.00007 -0.00007 0.79633 D7 0.00106 0.00000 0.00000 0.00123 0.00123 0.00229 D8 2.10007 0.00000 0.00000 0.00140 0.00140 2.10147 D9 -2.15519 0.00001 0.00000 0.00165 0.00165 -2.15354 D10 -2.09750 -0.00001 0.00000 0.00090 0.00090 -2.09660 D11 0.00151 0.00000 0.00000 0.00107 0.00107 0.00258 D12 2.02943 0.00000 0.00000 0.00132 0.00132 2.03076 D13 2.15761 -0.00001 0.00000 0.00081 0.00081 2.15841 D14 -2.02657 -0.00001 0.00000 0.00098 0.00098 -2.02559 D15 0.00135 0.00000 0.00000 0.00123 0.00123 0.00259 D16 -2.69880 0.00000 0.00000 0.00049 0.00049 -2.69831 D17 0.61627 0.00001 0.00000 0.00072 0.00072 0.61698 D18 0.01329 0.00002 0.00000 -0.00027 -0.00027 0.01302 D19 -2.95483 0.00003 0.00000 -0.00005 -0.00005 -2.95487 D20 0.58570 0.00001 0.00000 -0.00069 -0.00069 0.58502 D21 -1.52953 0.00001 0.00000 -0.00086 -0.00086 -1.53038 D22 2.74857 0.00000 0.00000 -0.00100 -0.00100 2.74758 D23 -2.95950 -0.00001 0.00000 -0.00014 -0.00014 -2.95964 D24 1.20846 -0.00001 0.00000 -0.00031 -0.00031 1.20814 D25 -0.79663 -0.00002 0.00000 -0.00046 -0.00046 -0.79708 D26 -1.17439 0.00000 0.00000 0.00088 0.00088 -1.17351 D27 2.99356 0.00000 0.00000 0.00071 0.00071 2.99427 D28 0.98848 -0.00001 0.00000 0.00057 0.00057 0.98904 D29 -1.33110 0.00000 0.00000 0.00112 0.00112 -1.32998 D30 2.83685 0.00000 0.00000 0.00095 0.00095 2.83780 D31 0.83177 -0.00001 0.00000 0.00081 0.00081 0.83258 D32 -0.61533 -0.00001 0.00000 0.00011 0.00011 -0.61523 D33 2.69972 0.00000 0.00000 0.00013 0.00013 2.69986 D34 2.95366 0.00001 0.00000 -0.00041 -0.00041 2.95325 D35 -0.01446 0.00001 0.00000 -0.00039 -0.00039 -0.01485 D36 1.16017 0.00000 0.00000 -0.00118 -0.00118 1.15899 D37 -1.80795 0.00001 0.00000 -0.00115 -0.00115 -1.80911 D38 1.61520 0.00000 0.00000 -0.00128 -0.00128 1.61392 D39 -1.35293 0.00001 0.00000 -0.00125 -0.00125 -1.35418 D40 1.10339 0.00000 0.00000 -0.00023 -0.00023 1.10316 D41 -0.90713 -0.00001 0.00000 -0.00038 -0.00038 -0.90751 D42 -1.01643 -0.00002 0.00000 -0.00033 -0.00033 -1.01676 D43 -3.02695 -0.00003 0.00000 -0.00048 -0.00048 -3.02743 D44 3.13534 -0.00001 0.00000 -0.00036 -0.00036 3.13498 D45 1.12482 -0.00002 0.00000 -0.00051 -0.00051 1.12431 D46 0.46187 0.00001 0.00000 -0.00091 -0.00091 0.46096 D47 -1.72337 0.00002 0.00000 -0.00057 -0.00057 -1.72394 D48 2.53066 0.00001 0.00000 -0.00068 -0.00068 2.52998 D49 1.21184 0.00001 0.00000 -0.00036 -0.00036 1.21148 D50 -0.00032 0.00002 0.00000 -0.00011 -0.00011 -0.00043 D51 2.96964 0.00001 0.00000 -0.00015 -0.00015 2.96949 D52 -2.97026 0.00002 0.00000 0.00012 0.00012 -2.97013 D53 -0.00030 0.00002 0.00000 0.00008 0.00008 -0.00022 D54 1.80702 0.00001 0.00000 0.00183 0.00183 1.80885 D55 -1.93421 0.00005 0.00000 0.00047 0.00047 -1.93374 D56 0.00158 -0.00002 0.00000 0.00283 0.00283 0.00441 D57 2.54354 0.00002 0.00000 0.00146 0.00146 2.54500 D58 -2.54263 0.00000 0.00000 0.00143 0.00143 -2.54120 D59 -0.00067 0.00004 0.00000 0.00007 0.00007 -0.00061 D60 1.95471 0.00006 0.00000 0.00145 0.00144 1.95616 D61 -2.71247 -0.00002 0.00000 -0.00025 -0.00025 -2.71272 D62 -0.03684 -0.00004 0.00000 0.00084 0.00084 -0.03600 D63 0.03791 -0.00003 0.00000 -0.00094 -0.00094 0.03697 D64 2.71160 0.00001 0.00000 -0.00207 -0.00207 2.70953 D65 -0.05933 0.00000 0.00000 0.00143 0.00143 -0.05790 D66 -2.08776 0.00000 0.00000 0.00145 0.00145 -2.08630 D67 1.98445 -0.00001 0.00000 0.00160 0.00160 1.98604 D68 0.05893 0.00002 0.00000 -0.00139 -0.00139 0.05754 D69 2.08742 -0.00001 0.00000 -0.00142 -0.00142 2.08600 D70 -1.98487 -0.00002 0.00000 -0.00164 -0.00164 -1.98651 D71 -1.56515 -0.00004 0.00000 -0.00002 -0.00002 -1.56517 D72 0.45551 -0.00003 0.00000 0.00016 0.00016 0.45567 D73 2.58670 -0.00003 0.00000 0.00002 0.00002 2.58672 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003887 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-3.981118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726709 0.886177 1.354614 2 6 0 1.143708 1.319010 -0.027879 3 6 0 1.042716 -1.374897 0.243375 4 6 0 0.667564 -0.645947 1.508289 5 1 0 1.456949 1.304600 2.078522 6 1 0 -0.249879 1.341994 1.614348 7 1 0 1.367288 -0.966706 2.308198 8 1 0 -0.339765 -0.965580 1.843231 9 6 0 2.051484 0.556418 -0.754965 10 1 0 2.668986 1.003743 -1.527310 11 6 0 1.998729 -0.841831 -0.614248 12 1 0 2.575263 -1.478567 -1.277733 13 1 0 0.842857 -2.445873 0.256556 14 1 0 1.025433 2.383436 -0.228582 15 6 0 -0.650372 -0.767487 -0.928144 16 1 0 -0.413620 -1.565147 -1.606201 17 6 0 -0.596141 0.625415 -1.067277 18 1 0 -0.306932 1.251789 -1.889723 19 8 0 -1.650121 1.207253 -0.328404 20 8 0 -1.739404 -1.109506 -0.096659 21 6 0 -2.360234 0.129647 0.337681 22 1 0 -3.400190 0.134396 -0.015136 23 1 0 -2.221181 0.232620 1.421540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507488 0.000000 3 C 2.539128 2.709412 0.000000 4 C 1.540948 2.539209 1.507354 0.000000 5 H 1.110122 2.129614 3.273998 2.180122 0.000000 6 H 1.108582 2.153955 3.306338 2.191999 1.769213 7 H 2.180100 3.275933 2.129662 1.110114 2.284649 8 H 2.192058 3.304708 2.153679 1.108631 2.904697 9 C 2.512786 1.390777 2.396722 2.912600 2.990301 10 H 3.477319 2.161981 3.382012 3.992747 3.815963 11 C 2.912124 2.396690 1.390553 2.513072 3.485930 12 H 3.992294 3.382000 2.161762 3.477713 4.501233 13 H 3.510239 3.787579 1.089544 2.199385 4.214584 14 H 2.199439 1.089621 3.787891 3.510264 2.583181 15 C 3.137187 2.895284 2.146613 2.772711 4.215968 16 H 4.009460 3.637957 2.361787 3.422562 5.031070 17 C 2.771911 2.142078 2.899122 3.137970 3.817398 18 H 3.424589 2.361215 3.642957 4.012173 4.342930 19 O 2.930011 2.812167 3.774361 3.489907 3.931495 20 O 3.488648 3.770246 2.815359 2.929887 4.558070 21 C 3.337021 3.718309 3.721910 3.337578 4.356826 22 H 4.412786 4.695793 4.699383 4.413204 5.417064 23 H 3.020211 3.821457 3.824292 3.020638 3.887083 6 7 8 9 10 6 H 0.000000 7 H 2.902886 0.000000 8 H 2.320639 1.769244 0.000000 9 C 3.395150 3.488695 3.845149 0.000000 10 H 4.301651 4.504243 4.928626 1.085322 0.000000 11 C 3.846033 2.992490 3.394565 1.406302 2.165426 12 H 4.929616 3.818390 4.301274 2.165362 2.496584 13 H 4.169605 2.583059 2.471315 3.390826 4.291476 14 H 2.471318 4.216108 4.167983 2.160523 2.508289 15 C 3.327848 3.818971 2.795753 3.013759 3.809776 16 H 4.341684 4.341921 3.501930 3.361901 4.013462 17 C 2.797231 4.217076 3.326868 2.666875 3.319008 18 H 3.505696 5.034607 4.341975 2.708015 3.008149 19 O 2.398566 4.558785 3.339795 3.782515 4.487034 20 O 3.340073 3.931318 2.396430 4.192792 5.093769 21 C 2.748320 4.356529 2.747453 4.565004 5.434637 22 H 3.746728 5.416562 3.745620 5.517807 6.314849 23 H 2.270225 3.886085 2.270073 4.806005 5.762298 11 12 13 14 15 11 C 0.000000 12 H 1.085374 0.000000 13 H 2.160391 2.508177 0.000000 14 H 3.390928 4.291592 4.857049 0.000000 15 C 2.668669 3.321530 2.539729 3.636761 0.000000 16 H 2.706767 3.008123 2.413354 4.422671 1.073347 17 C 3.015195 3.811671 3.640887 2.534473 1.400884 18 H 3.365435 4.017016 4.427328 2.411475 2.262756 19 O 4.194587 5.095951 4.461216 2.924374 2.293204 20 O 3.783278 4.488595 2.928944 4.456722 1.412209 21 C 4.566234 5.436454 4.110922 4.106453 2.308850 22 H 5.519083 6.316789 4.973435 4.968891 3.034547 23 H 4.806924 5.763689 4.233184 4.229588 2.998111 16 17 18 19 20 16 H 0.000000 17 C 2.263253 0.000000 18 H 2.833178 1.073501 0.000000 19 O 3.293616 1.412566 2.060063 0.000000 20 O 2.060104 2.293273 3.292836 2.330032 0.000000 21 C 3.231147 2.309051 3.230569 1.452296 1.452440 22 H 3.786758 3.034928 3.785616 2.076511 2.076571 23 H 3.958088 2.998208 3.958221 2.082864 2.082868 21 22 23 21 C 0.000000 22 H 1.098185 0.000000 23 H 1.097583 1.861114 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 -0.702259 -0.766775 1.436419 2 6 0 -1.091358 -1.354655 0.103933 3 6 0 -1.096721 1.354746 0.098242 4 6 0 -0.703598 0.774167 1.432595 5 1 0 -1.421431 -1.137378 2.196563 6 1 0 0.289154 -1.154969 1.745224 7 1 0 -1.421451 1.147269 2.192750 8 1 0 0.287963 1.165655 1.736909 9 6 0 -2.022208 -0.706586 -0.700917 10 1 0 -2.615879 -1.254392 -1.425754 11 6 0 -2.024656 0.699710 -0.703943 12 1 0 -2.620154 1.242183 -1.431364 13 1 0 -0.938526 2.428479 0.002436 14 1 0 -0.930449 -2.428550 0.013758 15 6 0 0.627719 0.697741 -0.998389 16 1 0 0.365631 1.412022 -1.755480 17 6 0 0.628473 -0.703137 -0.994340 18 1 0 0.370154 -1.421146 -1.749415 19 8 0 1.698332 -1.164593 -0.195715 20 8 0 1.696160 1.165430 -0.202125 21 6 0 2.361008 0.002483 0.359225 22 1 0 3.403104 0.002537 0.012751 23 1 0 2.217545 0.005429 1.447388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000107 1.0979113 1.0233221 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3727738108 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001660 0.000031 -0.000567 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543282835844E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014144 -0.000002469 0.000003557 2 6 -0.000048011 0.000068617 -0.000032769 3 6 -0.000046767 -0.000006380 -0.000005639 4 6 0.000006243 -0.000008593 -0.000003322 5 1 0.000002281 -0.000003645 -0.000000828 6 1 0.000003099 0.000003016 0.000001333 7 1 0.000002501 0.000000132 -0.000001900 8 1 0.000007961 0.000000247 0.000015752 9 6 0.000027504 -0.000029760 -0.000014155 10 1 0.000004435 0.000001521 0.000005954 11 6 0.000011229 0.000019186 -0.000015974 12 1 0.000005295 0.000000022 0.000005224 13 1 0.000000510 -0.000000094 -0.000001251 14 1 0.000021394 0.000015256 0.000014289 15 6 0.000000748 -0.000052845 0.000014200 16 1 -0.000014183 0.000004793 -0.000014452 17 6 0.000038310 -0.000010675 0.000042875 18 1 0.000005169 0.000000105 -0.000000574 19 8 0.000001999 0.000002767 -0.000000932 20 8 -0.000007008 0.000001229 -0.000002225 21 6 -0.000003637 -0.000002764 -0.000004218 22 1 -0.000000135 -0.000001023 -0.000000548 23 1 -0.000004792 0.000001358 -0.000004398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068617 RMS 0.000017725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060772 RMS 0.000013762 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11416 -0.00050 0.00166 0.00322 0.00391 Eigenvalues --- 0.00979 0.01218 0.01240 0.01530 0.01896 Eigenvalues --- 0.01973 0.02040 0.02352 0.02476 0.02551 Eigenvalues --- 0.02688 0.03430 0.03506 0.03929 0.04199 Eigenvalues --- 0.04658 0.05028 0.05339 0.05516 0.05939 Eigenvalues --- 0.06218 0.06656 0.07555 0.07622 0.08554 Eigenvalues --- 0.09031 0.10010 0.10500 0.10650 0.10972 Eigenvalues --- 0.13755 0.14879 0.16886 0.20679 0.22895 Eigenvalues --- 0.23032 0.24052 0.24294 0.24904 0.25093 Eigenvalues --- 0.25145 0.25669 0.26455 0.26842 0.26994 Eigenvalues --- 0.27426 0.28087 0.30900 0.31361 0.32856 Eigenvalues --- 0.33646 0.34760 0.38236 0.39952 0.45995 Eigenvalues --- 0.58247 0.59009 0.67873 Eigenvectors required to have negative eigenvalues: R10 D58 D57 D54 D64 1 0.48766 -0.26581 0.26293 -0.23460 0.20930 D61 D1 D17 D16 A25 1 -0.20445 0.18250 -0.18056 -0.16654 0.16201 RFO step: Lambda0=1.585950046D-08 Lambda=-4.98193549D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.03755626 RMS(Int)= 0.00120433 Iteration 2 RMS(Cart)= 0.00135132 RMS(Int)= 0.00061011 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00061010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84874 0.00003 0.00000 -0.00826 -0.00848 2.84026 R2 2.91197 0.00004 0.00000 -0.00115 -0.00132 2.91065 R3 2.09783 0.00000 0.00000 -0.00090 -0.00090 2.09693 R4 2.09492 0.00000 0.00000 0.00221 0.00221 2.09713 R5 2.62819 0.00005 0.00000 -0.00991 -0.00995 2.61824 R6 2.05909 0.00001 0.00000 -0.00328 -0.00328 2.05580 R7 2.84849 0.00000 0.00000 0.00638 0.00647 2.85495 R8 2.62776 0.00004 0.00000 0.00879 0.00899 2.63675 R9 2.05894 0.00000 0.00000 0.00376 0.00376 2.06270 R10 4.05651 -0.00005 0.00000 -0.17607 -0.17702 3.87949 R11 4.46313 0.00001 0.00000 -0.05132 -0.05095 4.41218 R12 2.09781 0.00000 0.00000 -0.00006 -0.00006 2.09775 R13 2.09501 0.00001 0.00000 -0.00119 -0.00145 2.09355 R14 4.28982 -0.00001 0.00000 -0.19262 -0.19211 4.09770 R15 2.05096 0.00000 0.00000 0.00195 0.00195 2.05291 R16 2.65752 0.00002 0.00000 -0.00180 -0.00163 2.65590 R17 2.05106 0.00000 0.00000 -0.00190 -0.00190 2.04916 R18 2.02833 0.00000 0.00000 0.00709 0.00718 2.03552 R19 2.64729 -0.00001 0.00000 0.00159 0.00205 2.64934 R20 2.66869 0.00000 0.00000 0.01378 0.01394 2.68262 R21 2.02862 0.00000 0.00000 -0.00681 -0.00681 2.02181 R22 2.66936 0.00000 0.00000 -0.01384 -0.01334 2.65602 R23 2.74444 0.00000 0.00000 0.00586 0.00572 2.75016 R24 2.74471 0.00001 0.00000 -0.00648 -0.00757 2.73714 R25 2.07527 0.00000 0.00000 -0.00142 -0.00142 2.07385 R26 2.07413 0.00000 0.00000 0.00257 0.00290 2.07703 A1 1.96877 0.00003 0.00000 -0.00442 -0.00504 1.96374 A2 1.88373 -0.00001 0.00000 0.00979 0.01001 1.89374 A3 1.91824 -0.00001 0.00000 -0.00550 -0.00535 1.91288 A4 1.91237 -0.00002 0.00000 0.00516 0.00532 1.91770 A5 1.93012 0.00000 0.00000 -0.00091 -0.00078 1.92934 A6 1.84598 0.00000 0.00000 -0.00373 -0.00379 1.84219 A7 2.09735 -0.00004 0.00000 0.02168 0.02048 2.11784 A8 2.00356 0.00001 0.00000 0.00449 0.00365 2.00721 A9 2.10621 0.00002 0.00000 0.00301 0.00208 2.10829 A10 2.09818 -0.00002 0.00000 -0.01375 -0.01564 2.08254 A11 2.00374 0.00001 0.00000 -0.00615 -0.00601 1.99773 A12 1.69596 0.00000 0.00000 0.04509 0.04518 1.74114 A13 2.14439 0.00000 0.00000 0.05433 0.05354 2.19793 A14 2.10643 0.00001 0.00000 -0.00660 -0.00729 2.09914 A15 1.66814 0.00001 0.00000 0.02688 0.02722 1.69536 A16 1.54261 0.00001 0.00000 0.01736 0.01817 1.56078 A17 1.71132 0.00000 0.00000 -0.00733 -0.00727 1.70405 A18 1.38695 0.00000 0.00000 -0.01019 -0.01014 1.37681 A19 1.96881 0.00000 0.00000 -0.00204 -0.00243 1.96638 A20 1.91235 0.00000 0.00000 0.00182 0.00191 1.91427 A21 1.93015 0.00000 0.00000 -0.00388 -0.00415 1.92600 A22 1.88395 0.00000 0.00000 -0.00552 -0.00543 1.87853 A23 1.91797 0.00000 0.00000 0.00537 0.00576 1.92373 A24 1.84597 0.00000 0.00000 0.00464 0.00476 1.85073 A25 2.14690 -0.00001 0.00000 -0.02471 -0.02540 2.12150 A26 2.11461 -0.00001 0.00000 -0.00033 -0.00040 2.11420 A27 2.05826 0.00001 0.00000 0.00300 0.00309 2.06135 A28 2.09711 0.00000 0.00000 -0.00245 -0.00247 2.09464 A29 2.05857 0.00002 0.00000 -0.01021 -0.00995 2.04861 A30 2.11451 -0.00001 0.00000 0.00163 0.00143 2.11594 A31 2.09694 -0.00001 0.00000 0.00541 0.00516 2.10209 A32 1.88076 -0.00006 0.00000 0.03859 0.03796 1.91872 A33 1.79094 0.00003 0.00000 -0.00214 -0.00194 1.78900 A34 2.30183 0.00000 0.00000 -0.02465 -0.02739 2.27444 A35 1.94127 0.00000 0.00000 -0.02044 -0.02286 1.91841 A36 1.90619 0.00000 0.00000 -0.01014 -0.01068 1.89551 A37 2.30055 -0.00001 0.00000 0.02835 0.02649 2.32704 A38 1.90574 0.00000 0.00000 0.00786 0.00674 1.91248 A39 1.94059 0.00000 0.00000 0.01645 0.01414 1.95473 A40 1.87455 -0.00001 0.00000 -0.00082 -0.00070 1.87386 A41 1.87451 -0.00001 0.00000 0.00079 0.00014 1.87465 A42 1.86177 0.00000 0.00000 -0.00226 -0.00333 1.85845 A43 1.88859 0.00002 0.00000 -0.00274 -0.00286 1.88573 A44 1.89795 -0.00003 0.00000 0.00111 0.00225 1.90020 A45 1.88850 -0.00001 0.00000 0.00419 0.00466 1.89316 A46 1.89778 0.00002 0.00000 -0.00374 -0.00403 1.89375 A47 2.02286 0.00000 0.00000 0.00303 0.00280 2.02566 A48 1.81205 -0.00001 0.00000 0.06434 0.06473 1.87678 D1 -0.58882 0.00001 0.00000 0.06153 0.06163 -0.52719 D2 2.95903 0.00002 0.00000 -0.01288 -0.01302 2.94600 D3 1.52643 0.00000 0.00000 0.07194 0.07202 1.59845 D4 -1.20891 0.00001 0.00000 -0.00247 -0.00263 -1.21155 D5 -2.75151 -0.00001 0.00000 0.07002 0.07018 -2.68133 D6 0.79633 0.00000 0.00000 -0.00440 -0.00448 0.79186 D7 0.00229 0.00000 0.00000 -0.07928 -0.07919 -0.07691 D8 2.10147 -0.00001 0.00000 -0.08636 -0.08634 2.01513 D9 -2.15354 -0.00001 0.00000 -0.08189 -0.08183 -2.23537 D10 -2.09660 0.00000 0.00000 -0.09237 -0.09228 -2.18888 D11 0.00258 0.00000 0.00000 -0.09945 -0.09943 -0.09684 D12 2.03076 0.00000 0.00000 -0.09498 -0.09492 1.93584 D13 2.15841 0.00001 0.00000 -0.09037 -0.09038 2.06804 D14 -2.02559 0.00000 0.00000 -0.09745 -0.09752 -2.12311 D15 0.00259 0.00000 0.00000 -0.09298 -0.09302 -0.09043 D16 -2.69831 0.00000 0.00000 -0.03071 -0.03089 -2.72920 D17 0.61698 -0.00001 0.00000 -0.03186 -0.03205 0.58493 D18 0.01302 -0.00001 0.00000 0.04881 0.04876 0.06178 D19 -2.95487 -0.00002 0.00000 0.04766 0.04760 -2.90727 D20 0.58502 0.00000 0.00000 0.07422 0.07405 0.65907 D21 -1.53038 0.00000 0.00000 0.07702 0.07689 -1.45349 D22 2.74758 0.00001 0.00000 0.07173 0.07122 2.81879 D23 -2.95964 0.00000 0.00000 0.00502 0.00518 -2.95447 D24 1.20814 0.00000 0.00000 0.00783 0.00801 1.21616 D25 -0.79708 0.00000 0.00000 0.00254 0.00234 -0.79474 D26 -1.17351 -0.00001 0.00000 0.01793 0.01818 -1.15533 D27 2.99427 0.00000 0.00000 0.02073 0.02102 3.01529 D28 0.98904 0.00000 0.00000 0.01544 0.01535 1.00439 D29 -1.32998 0.00000 0.00000 0.01494 0.01450 -1.31548 D30 2.83780 0.00000 0.00000 0.01774 0.01734 2.85515 D31 0.83258 0.00001 0.00000 0.01245 0.01167 0.84425 D32 -0.61523 0.00000 0.00000 -0.04463 -0.04409 -0.65932 D33 2.69986 -0.00001 0.00000 -0.02443 -0.02397 2.67589 D34 2.95325 0.00001 0.00000 0.02870 0.02870 2.98195 D35 -0.01485 0.00000 0.00000 0.04889 0.04882 0.03397 D36 1.15899 0.00001 0.00000 0.02199 0.02201 1.18100 D37 -1.80911 0.00000 0.00000 0.04218 0.04213 -1.76698 D38 1.61392 0.00001 0.00000 0.02886 0.02835 1.64228 D39 -1.35418 0.00000 0.00000 0.04906 0.04847 -1.30571 D40 1.10316 -0.00001 0.00000 -0.01558 -0.01655 1.08661 D41 -0.90751 0.00000 0.00000 -0.01858 -0.01899 -0.92650 D42 -1.01676 0.00001 0.00000 -0.01569 -0.01698 -1.03374 D43 -3.02743 0.00002 0.00000 -0.01868 -0.01942 -3.04685 D44 3.13498 0.00000 0.00000 -0.01353 -0.01419 3.12079 D45 1.12431 0.00001 0.00000 -0.01652 -0.01663 1.10768 D46 0.46096 0.00000 0.00000 0.05281 0.05274 0.51370 D47 -1.72394 0.00000 0.00000 0.05433 0.05468 -1.66926 D48 2.52998 0.00000 0.00000 0.05563 0.05559 2.58557 D49 1.21148 -0.00001 0.00000 -0.00553 -0.00531 1.20618 D50 -0.00043 -0.00001 0.00000 0.02727 0.02713 0.02670 D51 2.96949 0.00000 0.00000 0.00691 0.00681 2.97630 D52 -2.97013 -0.00002 0.00000 0.02592 0.02578 -2.94435 D53 -0.00022 -0.00001 0.00000 0.00557 0.00546 0.00524 D54 1.80885 -0.00001 0.00000 -0.08628 -0.08686 1.72199 D55 -1.93374 -0.00002 0.00000 0.02310 0.02345 -1.91029 D56 0.00441 0.00000 0.00000 -0.19209 -0.19154 -0.18713 D57 2.54500 -0.00001 0.00000 -0.08271 -0.08124 2.46377 D58 -2.54120 0.00000 0.00000 -0.07451 -0.07551 -2.61671 D59 -0.00061 -0.00002 0.00000 0.03487 0.03480 0.03419 D60 1.95616 -0.00003 0.00000 -0.03083 -0.03168 1.92448 D61 -2.71272 0.00001 0.00000 0.02462 0.02418 -2.68854 D62 -0.03600 0.00002 0.00000 -0.06943 -0.06940 -0.10540 D63 0.03697 0.00001 0.00000 0.01387 0.01366 0.05063 D64 2.70953 0.00000 0.00000 0.10433 0.10400 2.81353 D65 -0.05790 0.00000 0.00000 -0.05548 -0.05551 -0.11341 D66 -2.08630 0.00000 0.00000 -0.05783 -0.05781 -2.14411 D67 1.98604 0.00001 0.00000 -0.06051 -0.06087 1.92517 D68 0.05754 -0.00001 0.00000 0.07624 0.07625 0.13379 D69 2.08600 0.00000 0.00000 0.07396 0.07351 2.15951 D70 -1.98651 0.00001 0.00000 0.07805 0.07743 -1.90909 D71 -1.56517 0.00002 0.00000 -0.03000 -0.03008 -1.59525 D72 0.45567 0.00002 0.00000 -0.03410 -0.03500 0.42067 D73 2.58672 0.00002 0.00000 -0.02940 -0.03007 2.55665 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.173328 0.001800 NO RMS Displacement 0.037631 0.001200 NO Predicted change in Energy=-8.371266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713099 0.903251 1.354508 2 6 0 1.189623 1.331694 -0.005040 3 6 0 0.982952 -1.351217 0.217527 4 6 0 0.652563 -0.628673 1.502523 5 1 0 1.396731 1.329287 2.117696 6 1 0 -0.280005 1.353887 1.559986 7 1 0 1.382106 -0.959088 2.271209 8 1 0 -0.344050 -0.940970 1.872103 9 6 0 2.071137 0.553645 -0.737992 10 1 0 2.702121 0.991864 -1.506100 11 6 0 1.981257 -0.843481 -0.614624 12 1 0 2.542456 -1.490937 -1.279241 13 1 0 0.772409 -2.422125 0.234156 14 1 0 1.068541 2.390810 -0.222072 15 6 0 -0.620796 -0.775684 -0.927599 16 1 0 -0.421554 -1.562630 -1.635602 17 6 0 -0.614798 0.616450 -1.093256 18 1 0 -0.283047 1.260699 -1.880377 19 8 0 -1.671630 1.182568 -0.359728 20 8 0 -1.725480 -1.129651 -0.109308 21 6 0 -2.333254 0.100677 0.354227 22 1 0 -3.391076 0.097510 0.062066 23 1 0 -2.129460 0.207072 1.429032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503000 0.000000 3 C 2.539325 2.700048 0.000000 4 C 1.540248 2.530655 1.510776 0.000000 5 H 1.109647 2.132817 3.311640 2.183078 0.000000 6 H 1.109752 2.146999 3.273354 2.191695 1.767226 7 H 2.180875 3.235126 2.128544 1.110083 2.293565 8 H 2.187834 3.322773 2.160292 1.107861 2.871359 9 C 2.518938 1.385513 2.392836 2.903470 3.035029 10 H 3.485274 2.157850 3.378825 3.984801 3.866496 11 C 2.921776 2.393671 1.395308 2.508761 3.539515 12 H 4.001914 3.379495 2.166076 3.471802 4.561308 13 H 3.509534 3.784500 1.091535 2.199907 4.243889 14 H 2.196537 1.087883 3.768732 3.502077 2.590184 15 C 3.131470 2.927417 2.052939 2.747463 4.216057 16 H 4.038410 3.692117 2.334827 3.445843 5.075094 17 C 2.799483 2.225246 2.853536 3.145569 3.855462 18 H 3.403609 2.385515 3.581349 3.986114 4.337158 19 O 2.950179 2.887007 3.714849 3.485749 3.946390 20 O 3.496013 3.816662 2.737064 2.916174 4.555669 21 C 3.305291 3.749018 3.622694 3.281104 4.304891 22 H 4.377657 4.744525 4.610326 4.353537 5.354062 23 H 2.927518 3.786509 3.685529 2.905775 3.763994 6 7 8 9 10 6 H 0.000000 7 H 2.935694 0.000000 8 H 2.316871 1.771786 0.000000 9 C 3.383631 3.437792 3.857409 0.000000 10 H 4.292437 4.451597 4.942395 1.086354 0.000000 11 C 3.830230 2.949640 3.405932 1.405439 2.163993 12 H 4.911264 3.772926 4.308753 2.166889 2.498251 13 H 4.138076 2.581045 2.474505 3.389244 4.290408 14 H 2.463638 4.187671 4.181117 2.155585 2.504867 15 C 3.292308 3.778574 2.818198 3.008250 3.807974 16 H 4.328728 4.345183 3.563209 3.390845 4.037271 17 C 2.774092 4.217768 3.360389 2.710056 3.363529 18 H 3.441626 4.993581 4.351112 2.710562 3.020527 19 O 2.377240 4.564408 3.354542 3.814045 4.525510 20 O 3.323236 3.918296 2.422796 4.200361 5.104459 21 C 2.690766 4.312983 2.710334 4.560349 5.441510 22 H 3.674373 5.364698 3.693108 5.539308 6.355003 23 H 2.180096 3.794771 2.168411 4.739317 5.707458 11 12 13 14 15 11 C 0.000000 12 H 1.084370 0.000000 13 H 2.161911 2.508096 0.000000 14 H 3.383457 4.284622 4.843571 0.000000 15 C 2.621685 3.262116 2.449789 3.657637 0.000000 16 H 2.707964 2.986216 2.379133 4.455124 1.077149 17 C 3.016619 3.800516 3.594344 2.596332 1.401969 18 H 3.340176 3.989527 4.375892 2.419486 2.273481 19 O 4.184905 5.074609 4.395434 2.997888 2.293792 20 O 3.751951 4.440106 2.833356 4.495877 1.419584 21 C 4.521627 5.382750 4.003011 4.141139 2.311623 22 H 5.495939 6.287215 4.869578 5.022763 3.068609 23 H 4.709372 5.660811 4.094051 4.209758 2.965735 16 17 18 19 20 16 H 0.000000 17 C 2.253857 0.000000 18 H 2.837302 1.069895 0.000000 19 O 3.275158 1.405506 2.060738 0.000000 20 O 2.053599 2.291427 3.306217 2.326363 0.000000 21 C 3.221895 2.305281 3.246915 1.455323 1.448434 22 H 3.802132 3.051523 3.845249 2.076477 2.075935 23 H 3.929474 2.970476 3.933390 2.088268 2.077623 21 22 23 21 C 0.000000 22 H 1.097432 0.000000 23 H 1.099116 1.863404 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 -0.709458 -0.855641 1.391293 2 6 0 -1.168297 -1.348508 0.047583 3 6 0 -1.006797 1.344417 0.158611 4 6 0 -0.674870 0.681931 1.475190 5 1 0 -1.392085 -1.260518 2.166801 6 1 0 0.289158 -1.280830 1.622653 7 1 0 -1.415676 1.032211 2.224051 8 1 0 0.313629 1.025839 1.838446 9 6 0 -2.056494 -0.616515 -0.723739 10 1 0 -2.674256 -1.096898 -1.477244 11 6 0 -1.990192 0.785847 -0.658589 12 1 0 -2.556550 1.395526 -1.353850 13 1 0 -0.813737 2.418407 0.131702 14 1 0 -1.028402 -2.413652 -0.123847 15 6 0 0.614995 0.747898 -0.949773 16 1 0 0.408620 1.501075 -1.691651 17 6 0 0.632813 -0.649867 -1.056782 18 1 0 0.317717 -1.331933 -1.818474 19 8 0 1.692868 -1.167230 -0.292540 20 8 0 1.707348 1.154028 -0.139192 21 6 0 2.331280 -0.045595 0.380014 22 1 0 3.391175 -0.037239 0.095569 23 1 0 2.120797 -0.110177 1.456853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997373 1.1026679 1.0300880 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8047227131 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 -0.030956 -0.000832 0.009856 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508488160511E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089212 -0.000055197 0.000313133 2 6 -0.003912831 0.002987547 -0.001306679 3 6 -0.002531089 -0.001036334 0.000083426 4 6 0.000305495 -0.000073787 0.000450396 5 1 0.000339221 -0.000238008 -0.000164678 6 1 0.000118282 0.000212850 0.000412024 7 1 -0.000173088 0.000117725 0.000215380 8 1 0.000268793 -0.000599084 0.000048624 9 6 0.001750625 -0.002279546 -0.001303462 10 1 0.000197716 0.000049418 0.000242660 11 6 0.001005128 0.001673039 -0.001739214 12 1 0.000441257 -0.000006802 0.000372556 13 1 0.000220775 -0.000236930 0.000352428 14 1 0.000920884 0.000802713 0.000540403 15 6 -0.000354089 -0.003602254 0.000383521 16 1 0.000071222 0.000257232 -0.000726859 17 6 0.003098300 0.001343591 0.002453278 18 1 -0.000474714 0.000009470 -0.000604502 19 8 0.000229919 0.000382114 0.000633915 20 8 -0.000362861 -0.000407163 0.000007091 21 6 -0.000549077 0.000011624 -0.000232116 22 1 0.000006472 -0.000079254 -0.000170983 23 1 -0.000527129 0.000767037 -0.000260342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912831 RMS 0.001130090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003169843 RMS 0.000710844 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11379 0.00099 0.00165 0.00349 0.00455 Eigenvalues --- 0.00980 0.01231 0.01254 0.01535 0.01897 Eigenvalues --- 0.01979 0.02049 0.02360 0.02477 0.02551 Eigenvalues --- 0.02690 0.03430 0.03515 0.03927 0.04204 Eigenvalues --- 0.04665 0.05021 0.05330 0.05513 0.05949 Eigenvalues --- 0.06218 0.06660 0.07586 0.07704 0.08532 Eigenvalues --- 0.09011 0.10040 0.10502 0.10692 0.11024 Eigenvalues --- 0.13755 0.14946 0.16833 0.20653 0.22852 Eigenvalues --- 0.23004 0.24037 0.24288 0.24900 0.25081 Eigenvalues --- 0.25144 0.25649 0.26454 0.26807 0.26989 Eigenvalues --- 0.27426 0.28091 0.30824 0.31277 0.32791 Eigenvalues --- 0.33637 0.34756 0.38235 0.39961 0.45996 Eigenvalues --- 0.58249 0.59002 0.67883 Eigenvectors required to have negative eigenvalues: R10 D58 D57 D54 D64 1 -0.48603 0.26736 -0.25834 0.24231 -0.19449 D61 D17 D1 A25 D16 1 0.19320 0.18109 -0.17895 -0.16871 0.16773 RFO step: Lambda0=1.181624520D-04 Lambda=-6.60648695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02653885 RMS(Int)= 0.00060202 Iteration 2 RMS(Cart)= 0.00067890 RMS(Int)= 0.00029757 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00029757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84026 0.00146 0.00000 0.00649 0.00639 2.84665 R2 2.91065 0.00139 0.00000 0.00147 0.00139 2.91204 R3 2.09693 0.00000 0.00000 0.00084 0.00084 2.09777 R4 2.09713 0.00006 0.00000 -0.00156 -0.00156 2.09556 R5 2.61824 0.00317 0.00000 0.00689 0.00687 2.62511 R6 2.05580 0.00057 0.00000 0.00225 0.00225 2.05805 R7 2.85495 0.00038 0.00000 -0.00410 -0.00406 2.85089 R8 2.63675 0.00248 0.00000 -0.00605 -0.00597 2.63078 R9 2.06270 0.00020 0.00000 -0.00255 -0.00255 2.06015 R10 3.87949 -0.00278 0.00000 0.12093 0.12046 3.99995 R11 4.41218 0.00037 0.00000 0.03692 0.03713 4.44931 R12 2.09775 0.00000 0.00000 0.00019 0.00019 2.09794 R13 2.09355 0.00045 0.00000 0.00122 0.00105 2.09460 R14 4.09770 0.00027 0.00000 0.15042 0.15065 4.24836 R15 2.05291 -0.00004 0.00000 -0.00128 -0.00128 2.05164 R16 2.65590 0.00017 0.00000 0.00197 0.00204 2.65793 R17 2.04916 0.00000 0.00000 0.00122 0.00122 2.05039 R18 2.03552 0.00036 0.00000 -0.00498 -0.00494 2.03058 R19 2.64934 0.00133 0.00000 -0.00215 -0.00195 2.64738 R20 2.68262 0.00008 0.00000 -0.00942 -0.00932 2.67331 R21 2.02181 0.00030 0.00000 0.00478 0.00478 2.02659 R22 2.65602 0.00029 0.00000 0.00807 0.00831 2.66434 R23 2.75016 0.00004 0.00000 -0.00356 -0.00360 2.74657 R24 2.73714 0.00091 0.00000 0.00644 0.00592 2.74306 R25 2.07385 0.00004 0.00000 0.00102 0.00102 2.07487 R26 2.07703 -0.00031 0.00000 -0.00259 -0.00241 2.07462 A1 1.96374 0.00096 0.00000 0.00551 0.00529 1.96902 A2 1.89374 -0.00013 0.00000 -0.00807 -0.00798 1.88576 A3 1.91288 -0.00044 0.00000 0.00391 0.00394 1.91683 A4 1.91770 -0.00056 0.00000 -0.00527 -0.00521 1.91248 A5 1.92934 -0.00002 0.00000 0.00078 0.00081 1.93015 A6 1.84219 0.00012 0.00000 0.00277 0.00275 1.84494 A7 2.11784 -0.00158 0.00000 -0.01428 -0.01477 2.10307 A8 2.00721 0.00065 0.00000 -0.00145 -0.00185 2.00536 A9 2.10829 0.00068 0.00000 -0.00004 -0.00049 2.10780 A10 2.08254 -0.00034 0.00000 0.01053 0.00965 2.09219 A11 1.99773 -0.00008 0.00000 0.00361 0.00375 2.00148 A12 1.74114 0.00007 0.00000 -0.02977 -0.02977 1.71137 A13 2.19793 0.00014 0.00000 -0.03475 -0.03517 2.16277 A14 2.09914 0.00041 0.00000 0.00614 0.00584 2.10498 A15 1.69536 -0.00036 0.00000 -0.01723 -0.01707 1.67829 A16 1.56078 -0.00025 0.00000 -0.01222 -0.01178 1.54900 A17 1.70405 0.00035 0.00000 0.00462 0.00467 1.70873 A18 1.37681 0.00039 0.00000 0.00773 0.00772 1.38452 A19 1.96638 0.00003 0.00000 0.00289 0.00271 1.96909 A20 1.91427 0.00011 0.00000 -0.00245 -0.00243 1.91184 A21 1.92600 -0.00008 0.00000 0.00407 0.00393 1.92993 A22 1.87853 -0.00018 0.00000 0.00303 0.00310 1.88162 A23 1.92373 0.00012 0.00000 -0.00420 -0.00402 1.91971 A24 1.85073 -0.00001 0.00000 -0.00380 -0.00374 1.84700 A25 2.12150 -0.00119 0.00000 0.01965 0.01927 2.14077 A26 2.11420 -0.00031 0.00000 -0.00023 -0.00028 2.11393 A27 2.06135 0.00048 0.00000 -0.00042 -0.00036 2.06099 A28 2.09464 -0.00012 0.00000 0.00092 0.00090 2.09553 A29 2.04861 0.00032 0.00000 0.00780 0.00791 2.05653 A30 2.11594 0.00001 0.00000 -0.00072 -0.00083 2.11511 A31 2.10209 -0.00028 0.00000 -0.00406 -0.00420 2.09789 A32 1.91872 -0.00316 0.00000 -0.03044 -0.03080 1.88792 A33 1.78900 0.00153 0.00000 0.00436 0.00455 1.79355 A34 2.27444 0.00026 0.00000 0.01993 0.01852 2.29296 A35 1.91841 0.00002 0.00000 0.01870 0.01761 1.93602 A36 1.89551 0.00010 0.00000 0.00768 0.00737 1.90288 A37 2.32704 -0.00025 0.00000 -0.01627 -0.01694 2.31010 A38 1.91248 -0.00001 0.00000 -0.00305 -0.00356 1.90892 A39 1.95473 -0.00012 0.00000 -0.00772 -0.00864 1.94609 A40 1.87386 -0.00018 0.00000 0.00015 0.00011 1.87397 A41 1.87465 -0.00034 0.00000 0.00019 -0.00023 1.87442 A42 1.85845 0.00054 0.00000 0.00349 0.00291 1.86135 A43 1.88573 0.00073 0.00000 0.00266 0.00258 1.88831 A44 1.90020 -0.00173 0.00000 -0.00482 -0.00416 1.89603 A45 1.89316 -0.00055 0.00000 -0.00424 -0.00395 1.88922 A46 1.89375 0.00074 0.00000 0.00458 0.00439 1.89814 A47 2.02566 0.00031 0.00000 -0.00125 -0.00139 2.02427 A48 1.87678 -0.00027 0.00000 -0.04792 -0.04777 1.82901 D1 -0.52719 -0.00010 0.00000 -0.03612 -0.03605 -0.56324 D2 2.94600 0.00055 0.00000 0.01442 0.01436 2.96036 D3 1.59845 -0.00027 0.00000 -0.04480 -0.04474 1.55371 D4 -1.21155 0.00037 0.00000 0.00574 0.00566 -1.20588 D5 -2.68133 -0.00043 0.00000 -0.04384 -0.04376 -2.72509 D6 0.79186 0.00022 0.00000 0.00670 0.00665 0.79850 D7 -0.07691 0.00038 0.00000 0.05086 0.05090 -0.02601 D8 2.01513 0.00025 0.00000 0.05490 0.05491 2.07005 D9 -2.23537 0.00025 0.00000 0.05120 0.05122 -2.18415 D10 -2.18888 0.00029 0.00000 0.06114 0.06117 -2.12771 D11 -0.09684 0.00016 0.00000 0.06517 0.06519 -0.03165 D12 1.93584 0.00017 0.00000 0.06147 0.06150 1.99733 D13 2.06804 0.00048 0.00000 0.06044 0.06045 2.12848 D14 -2.12311 0.00035 0.00000 0.06448 0.06446 -2.05865 D15 -0.09043 0.00036 0.00000 0.06078 0.06077 -0.02966 D16 -2.72920 0.00024 0.00000 0.01906 0.01896 -2.71023 D17 0.58493 -0.00008 0.00000 0.01720 0.01713 0.60206 D18 0.06178 -0.00048 0.00000 -0.03486 -0.03489 0.02690 D19 -2.90727 -0.00080 0.00000 -0.03671 -0.03672 -2.94399 D20 0.65907 -0.00019 0.00000 -0.05092 -0.05098 0.60809 D21 -1.45349 -0.00023 0.00000 -0.05171 -0.05175 -1.50524 D22 2.81879 -0.00018 0.00000 -0.04668 -0.04692 2.77187 D23 -2.95447 -0.00011 0.00000 -0.00642 -0.00636 -2.96083 D24 1.21616 -0.00014 0.00000 -0.00721 -0.00713 1.20902 D25 -0.79474 -0.00009 0.00000 -0.00217 -0.00230 -0.79705 D26 -1.15533 0.00030 0.00000 -0.01526 -0.01511 -1.17044 D27 3.01529 0.00027 0.00000 -0.01604 -0.01588 2.99941 D28 1.00439 0.00031 0.00000 -0.01101 -0.01105 0.99334 D29 -1.31548 0.00042 0.00000 -0.01094 -0.01118 -1.32665 D30 2.85515 0.00038 0.00000 -0.01173 -0.01194 2.84320 D31 0.84425 0.00043 0.00000 -0.00670 -0.00712 0.83713 D32 -0.65932 -0.00002 0.00000 0.03157 0.03182 -0.62750 D33 2.67589 -0.00024 0.00000 0.01454 0.01476 2.69065 D34 2.98195 0.00004 0.00000 -0.01497 -0.01498 2.96697 D35 0.03397 -0.00018 0.00000 -0.03200 -0.03205 0.00193 D36 1.18100 -0.00026 0.00000 -0.01125 -0.01127 1.16973 D37 -1.76698 -0.00048 0.00000 -0.02828 -0.02833 -1.79531 D38 1.64228 -0.00020 0.00000 -0.01572 -0.01596 1.62632 D39 -1.30571 -0.00042 0.00000 -0.03275 -0.03302 -1.33873 D40 1.08661 -0.00014 0.00000 0.01123 0.01061 1.09722 D41 -0.92650 0.00029 0.00000 0.01295 0.01268 -0.91382 D42 -1.03374 0.00031 0.00000 0.01253 0.01186 -1.02189 D43 -3.04685 0.00073 0.00000 0.01425 0.01393 -3.03292 D44 3.12079 -0.00012 0.00000 0.00917 0.00877 3.12956 D45 1.10768 0.00031 0.00000 0.01089 0.01084 1.11853 D46 0.51370 -0.00026 0.00000 -0.02997 -0.02993 0.48377 D47 -1.66926 -0.00033 0.00000 -0.03358 -0.03332 -1.70258 D48 2.58557 -0.00018 0.00000 -0.03294 -0.03291 2.55266 D49 1.20618 -0.00035 0.00000 -0.00449 -0.00428 1.20190 D50 0.02670 -0.00025 0.00000 -0.01777 -0.01785 0.00886 D51 2.97630 0.00001 0.00000 -0.00051 -0.00058 2.97571 D52 -2.94435 -0.00054 0.00000 -0.01948 -0.01955 -2.96390 D53 0.00524 -0.00029 0.00000 -0.00222 -0.00228 0.00296 D54 1.72199 -0.00016 0.00000 0.05396 0.05369 1.77568 D55 -1.91029 -0.00117 0.00000 -0.01732 -0.01716 -1.92745 D56 -0.18713 0.00071 0.00000 0.12781 0.12804 -0.05910 D57 2.46377 -0.00030 0.00000 0.05653 0.05719 2.52096 D58 -2.61671 0.00011 0.00000 0.04776 0.04733 -2.56938 D59 0.03419 -0.00091 0.00000 -0.02352 -0.02352 0.01067 D60 1.92448 -0.00171 0.00000 0.02186 0.02134 1.94582 D61 -2.68854 0.00052 0.00000 -0.01322 -0.01344 -2.70198 D62 -0.10540 0.00109 0.00000 0.05106 0.05102 -0.05438 D63 0.05063 0.00040 0.00000 -0.01311 -0.01327 0.03736 D64 2.81353 -0.00043 0.00000 -0.07106 -0.07123 2.74230 D65 -0.11341 0.00024 0.00000 0.04398 0.04400 -0.06941 D66 -2.14411 0.00025 0.00000 0.04581 0.04582 -2.09829 D67 1.92517 0.00052 0.00000 0.04878 0.04858 1.97375 D68 0.13379 -0.00079 0.00000 -0.05802 -0.05802 0.07577 D69 2.15951 0.00007 0.00000 -0.05521 -0.05547 2.10404 D70 -1.90909 0.00058 0.00000 -0.05654 -0.05691 -1.96600 D71 -1.59525 0.00084 0.00000 0.02738 0.02730 -1.56795 D72 0.42067 0.00095 0.00000 0.03141 0.03087 0.45154 D73 2.55665 0.00102 0.00000 0.02857 0.02816 2.58482 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.139150 0.001800 NO RMS Displacement 0.026512 0.001200 NO Predicted change in Energy=-3.229283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724816 0.893519 1.354369 2 6 0 1.163122 1.327940 -0.019804 3 6 0 1.022740 -1.366985 0.233995 4 6 0 0.664336 -0.638823 1.505717 5 1 0 1.440906 1.312184 2.092093 6 1 0 -0.256874 1.348443 1.597359 7 1 0 1.375646 -0.962430 2.294272 8 1 0 -0.338649 -0.956554 1.854509 9 6 0 2.058352 0.557195 -0.750731 10 1 0 2.681291 1.000452 -1.521554 11 6 0 1.991361 -0.841310 -0.616601 12 1 0 2.563358 -1.481282 -1.280318 13 1 0 0.820835 -2.438184 0.250511 14 1 0 1.049214 2.391921 -0.222410 15 6 0 -0.644891 -0.774374 -0.927111 16 1 0 -0.419504 -1.567442 -1.616220 17 6 0 -0.603293 0.618385 -1.072405 18 1 0 -0.295476 1.251614 -1.881331 19 8 0 -1.656290 1.197212 -0.334848 20 8 0 -1.739768 -1.119328 -0.100374 21 6 0 -2.357115 0.118068 0.340965 22 1 0 -3.401175 0.121615 0.001152 23 1 0 -2.203095 0.223117 1.422859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506381 0.000000 3 C 2.540448 2.710487 0.000000 4 C 1.540986 2.538534 1.508625 0.000000 5 H 1.110091 2.130146 3.287147 2.180213 0.000000 6 H 1.108925 2.152213 3.296926 2.192316 1.768766 7 H 2.179804 3.262806 2.129072 1.110182 2.284514 8 H 2.191773 3.314706 2.155899 1.108417 2.893171 9 C 2.514533 1.389150 2.396799 2.909518 3.005477 10 H 3.479966 2.160403 3.381938 3.989950 3.833298 11 C 2.915217 2.397455 1.392148 2.511221 3.503935 12 H 3.995184 3.382496 2.163264 3.475344 4.520675 13 H 3.511121 3.791295 1.090186 2.199485 4.223882 14 H 2.199244 1.089073 3.786606 3.509981 2.583830 15 C 3.140560 2.917505 2.116683 2.766062 4.221358 16 H 4.023705 3.665581 2.354474 3.432715 5.050243 17 C 2.780073 2.175237 2.879646 3.135948 3.830686 18 H 3.411596 2.366140 3.615157 3.995884 4.336680 19 O 2.935192 2.839969 3.751785 3.484825 3.936482 20 O 3.498858 3.797680 2.793669 2.930892 4.564630 21 C 3.335658 3.739787 3.693270 3.325461 4.349406 22 H 4.410310 4.721066 4.673453 4.401177 5.406962 23 H 3.004463 3.825353 3.787853 2.995324 3.861695 6 7 8 9 10 6 H 0.000000 7 H 2.913922 0.000000 8 H 2.320738 1.769812 0.000000 9 C 3.391145 3.470935 3.850237 0.000000 10 H 4.299015 4.485325 4.934340 1.085679 0.000000 11 C 3.840728 2.977743 3.398325 1.406518 2.164955 12 H 4.923624 3.802310 4.303966 2.165844 2.496218 13 H 4.161009 2.581206 2.472335 3.392083 4.292520 14 H 2.471087 4.206176 4.177564 2.159561 2.507516 15 C 3.321122 3.807262 2.804351 3.018560 3.816655 16 H 4.342340 4.345175 3.525008 3.376821 4.027154 17 C 2.789378 4.213038 3.334261 2.681710 3.337095 18 H 3.480251 5.013013 4.339859 2.702033 3.008931 19 O 2.390536 4.557298 3.341882 3.792248 4.501288 20 O 3.342329 3.932524 2.410643 4.202309 5.104800 21 C 2.739226 4.349297 2.742231 4.569571 5.443631 22 H 3.733579 5.408472 3.738509 5.528244 6.331459 23 H 2.254903 3.869402 2.248134 4.795418 5.755958 11 12 13 14 15 11 C 0.000000 12 H 1.085018 0.000000 13 H 2.161486 2.509081 0.000000 14 H 3.390695 4.291096 4.858573 0.000000 15 C 2.655319 3.304139 2.510659 3.659511 0.000000 16 H 2.709017 3.002951 2.404437 4.447066 1.074536 17 C 3.011759 3.805194 3.622273 2.568794 1.400935 18 H 3.348059 4.000358 4.405169 2.420849 2.266551 19 O 4.188116 5.086617 4.437893 2.959683 2.293655 20 O 3.776917 4.476624 2.901583 4.485776 1.414652 21 C 4.554841 5.421949 4.079457 4.134112 2.310017 22 H 5.512557 6.307701 4.943695 5.001023 3.043282 23 H 4.783918 5.738573 4.195364 4.241243 2.990877 16 17 18 19 20 16 H 0.000000 17 C 2.259945 0.000000 18 H 2.834210 1.072423 0.000000 19 O 3.288596 1.409906 2.060676 0.000000 20 O 2.059537 2.292611 3.298356 2.329872 0.000000 21 C 3.228909 2.307342 3.236338 1.453421 1.451567 22 H 3.789349 3.037672 3.803420 2.077120 2.076180 23 H 3.952632 2.990309 3.951518 2.082641 2.082563 21 22 23 21 C 0.000000 22 H 1.097974 0.000000 23 H 1.097840 1.861974 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 -0.710810 -0.811670 1.412898 2 6 0 -1.126508 -1.355049 0.070841 3 6 0 -1.062224 1.353982 0.132142 4 6 0 -0.693645 0.728654 1.454664 5 1 0 -1.420725 -1.196538 2.174607 6 1 0 0.281135 -1.220473 1.693323 7 1 0 -1.419580 1.087635 2.214041 8 1 0 0.297533 1.098375 1.785509 9 6 0 -2.036992 -0.663723 -0.718353 10 1 0 -2.641608 -1.178061 -1.459025 11 6 0 -2.009507 0.742111 -0.684158 12 1 0 -2.593805 1.316882 -1.395142 13 1 0 -0.889983 2.428860 0.073185 14 1 0 -0.981844 -2.427165 -0.054546 15 6 0 0.629881 0.726975 -0.974199 16 1 0 0.388035 1.462278 -1.719497 17 6 0 0.627706 -0.673215 -1.019798 18 1 0 0.343598 -1.370869 -1.783116 19 8 0 1.690564 -1.168302 -0.236820 20 8 0 1.708519 1.160487 -0.168067 21 6 0 2.356273 -0.024540 0.364073 22 1 0 3.402598 -0.023100 0.031282 23 1 0 2.196952 -0.056453 1.449821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8990041 1.0978506 1.0234282 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3668461456 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015175 0.000893 -0.004869 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541134522229E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028972 0.000026122 -0.000043169 2 6 0.000296789 -0.000220629 -0.000034654 3 6 0.000638643 -0.000045586 0.000203843 4 6 -0.000044891 0.000027686 -0.000073209 5 1 0.000058368 -0.000010944 -0.000053015 6 1 0.000025907 0.000009994 0.000061313 7 1 -0.000057156 -0.000011732 0.000046811 8 1 0.000100965 -0.000043168 -0.000044882 9 6 -0.000134573 0.000335295 0.000203670 10 1 -0.000012118 0.000000624 -0.000007358 11 6 -0.000293419 -0.000176226 0.000105337 12 1 0.000008798 -0.000005860 0.000019035 13 1 -0.000033844 0.000030290 -0.000054648 14 1 -0.000011100 -0.000037352 -0.000002027 15 6 -0.000466296 0.000396023 -0.000295372 16 1 0.000037891 0.000020071 0.000038879 17 6 -0.000002400 -0.000313048 -0.000087548 18 1 -0.000163342 -0.000033050 -0.000022238 19 8 0.000093666 -0.000038083 0.000044390 20 8 0.000108844 0.000079750 0.000084420 21 6 0.000046943 -0.000009905 -0.000059925 22 1 0.000012316 0.000012987 -0.000025073 23 1 -0.000181019 0.000006741 -0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638643 RMS 0.000152991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424585 RMS 0.000079406 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09526 0.00121 0.00233 0.00358 0.00422 Eigenvalues --- 0.00981 0.01231 0.01242 0.01541 0.01881 Eigenvalues --- 0.01982 0.02047 0.02363 0.02474 0.02548 Eigenvalues --- 0.02691 0.03431 0.03506 0.03924 0.04206 Eigenvalues --- 0.04672 0.05028 0.05331 0.05516 0.05964 Eigenvalues --- 0.06251 0.06658 0.07568 0.07651 0.08515 Eigenvalues --- 0.08988 0.10024 0.10496 0.10664 0.11051 Eigenvalues --- 0.13765 0.14955 0.16845 0.20661 0.22874 Eigenvalues --- 0.23018 0.24044 0.24292 0.24905 0.25085 Eigenvalues --- 0.25145 0.25660 0.26455 0.26806 0.26991 Eigenvalues --- 0.27424 0.28093 0.30932 0.31305 0.32868 Eigenvalues --- 0.33651 0.34764 0.38267 0.39960 0.45996 Eigenvalues --- 0.58249 0.59026 0.67946 Eigenvectors required to have negative eigenvalues: R10 D57 D58 D54 D61 1 0.51987 0.26425 -0.26328 -0.23738 -0.20796 D64 D1 D17 D16 R16 1 0.20257 0.17530 -0.17469 -0.16172 0.15068 RFO step: Lambda0=2.746823137D-06 Lambda=-4.56352213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01171098 RMS(Int)= 0.00012242 Iteration 2 RMS(Cart)= 0.00013704 RMS(Int)= 0.00005526 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84665 -0.00010 0.00000 0.00164 0.00161 2.84826 R2 2.91204 -0.00003 0.00000 -0.00014 -0.00016 2.91188 R3 2.09777 0.00000 0.00000 0.00006 0.00006 2.09783 R4 2.09556 -0.00001 0.00000 -0.00068 -0.00068 2.09488 R5 2.62511 -0.00035 0.00000 0.00266 0.00265 2.62777 R6 2.05805 -0.00003 0.00000 0.00086 0.00086 2.05891 R7 2.85089 -0.00002 0.00000 -0.00229 -0.00228 2.84861 R8 2.63078 -0.00026 0.00000 -0.00255 -0.00252 2.62826 R9 2.06015 -0.00002 0.00000 -0.00116 -0.00116 2.05900 R10 3.99995 0.00042 0.00000 0.04799 0.04792 4.04788 R11 4.44931 0.00008 0.00000 0.01408 0.01411 4.46342 R12 2.09794 0.00000 0.00000 -0.00008 -0.00008 2.09786 R13 2.09460 -0.00001 0.00000 0.00010 0.00008 2.09468 R14 4.24836 0.00014 0.00000 0.04166 0.04168 4.29004 R15 2.05164 0.00000 0.00000 -0.00061 -0.00061 2.05103 R16 2.65793 0.00013 0.00000 -0.00092 -0.00090 2.65703 R17 2.05039 0.00000 0.00000 0.00058 0.00058 2.05097 R18 2.03058 -0.00009 0.00000 -0.00198 -0.00197 2.02861 R19 2.64738 -0.00033 0.00000 0.00007 0.00013 2.64751 R20 2.67331 -0.00004 0.00000 -0.00428 -0.00426 2.66905 R21 2.02659 -0.00005 0.00000 0.00163 0.00163 2.02821 R22 2.66434 -0.00006 0.00000 0.00466 0.00470 2.66904 R23 2.74657 -0.00005 0.00000 -0.00209 -0.00212 2.74445 R24 2.74306 -0.00010 0.00000 0.00108 0.00099 2.74406 R25 2.07487 0.00000 0.00000 0.00051 0.00051 2.07538 R26 2.07462 0.00002 0.00000 -0.00065 -0.00063 2.07399 A1 1.96902 -0.00002 0.00000 -0.00081 -0.00090 1.96813 A2 1.88576 -0.00003 0.00000 -0.00200 -0.00198 1.88378 A3 1.91683 0.00004 0.00000 0.00156 0.00160 1.91842 A4 1.91248 0.00000 0.00000 0.00014 0.00017 1.91265 A5 1.93015 0.00002 0.00000 0.00008 0.00010 1.93025 A6 1.84494 0.00000 0.00000 0.00109 0.00108 1.84602 A7 2.10307 0.00005 0.00000 -0.00501 -0.00516 2.09791 A8 2.00536 -0.00002 0.00000 -0.00164 -0.00169 2.00367 A9 2.10780 -0.00002 0.00000 -0.00157 -0.00164 2.10617 A10 2.09219 -0.00005 0.00000 0.00541 0.00525 2.09745 A11 2.00148 0.00004 0.00000 0.00248 0.00246 2.00394 A12 1.71137 0.00000 0.00000 -0.01307 -0.01305 1.69832 A13 2.16277 -0.00002 0.00000 -0.01586 -0.01589 2.14687 A14 2.10498 0.00001 0.00000 0.00121 0.00113 2.10611 A15 1.67829 0.00008 0.00000 -0.00919 -0.00914 1.66915 A16 1.54900 0.00007 0.00000 -0.00563 -0.00559 1.54342 A17 1.70873 -0.00009 0.00000 0.00132 0.00132 1.71004 A18 1.38452 -0.00005 0.00000 0.00106 0.00108 1.38560 A19 1.96909 0.00002 0.00000 -0.00059 -0.00063 1.96846 A20 1.91184 -0.00006 0.00000 0.00071 0.00072 1.91256 A21 1.92993 0.00007 0.00000 -0.00002 -0.00002 1.92991 A22 1.88162 0.00003 0.00000 0.00217 0.00218 1.88381 A23 1.91971 -0.00006 0.00000 -0.00085 -0.00084 1.91887 A24 1.84700 0.00000 0.00000 -0.00140 -0.00140 1.84560 A25 2.14077 0.00015 0.00000 0.00602 0.00600 2.14677 A26 2.11393 0.00000 0.00000 0.00078 0.00078 2.11471 A27 2.06099 -0.00001 0.00000 -0.00318 -0.00319 2.05781 A28 2.09553 0.00001 0.00000 0.00179 0.00179 2.09733 A29 2.05653 0.00004 0.00000 0.00144 0.00146 2.05799 A30 2.11511 -0.00003 0.00000 -0.00059 -0.00061 2.11450 A31 2.09789 0.00000 0.00000 -0.00042 -0.00043 2.09746 A32 1.88792 0.00025 0.00000 -0.00582 -0.00585 1.88207 A33 1.79355 -0.00014 0.00000 -0.00374 -0.00373 1.78982 A34 2.29296 -0.00005 0.00000 0.00745 0.00728 2.30024 A35 1.93602 0.00005 0.00000 0.00445 0.00426 1.94028 A36 1.90288 0.00001 0.00000 0.00310 0.00308 1.90596 A37 2.31010 -0.00001 0.00000 -0.00912 -0.00937 2.30073 A38 1.90892 0.00005 0.00000 -0.00314 -0.00326 1.90565 A39 1.94609 -0.00003 0.00000 -0.00559 -0.00592 1.94017 A40 1.87397 -0.00001 0.00000 0.00080 0.00085 1.87482 A41 1.87442 0.00002 0.00000 0.00034 0.00030 1.87472 A42 1.86135 -0.00006 0.00000 0.00048 0.00040 1.86175 A43 1.88831 -0.00005 0.00000 -0.00013 -0.00014 1.88817 A44 1.89603 0.00014 0.00000 0.00333 0.00341 1.89944 A45 1.88922 0.00004 0.00000 -0.00035 -0.00032 1.88890 A46 1.89814 -0.00004 0.00000 -0.00100 -0.00101 1.89713 A47 2.02427 -0.00003 0.00000 -0.00214 -0.00216 2.02211 A48 1.82901 -0.00001 0.00000 -0.01665 -0.01661 1.81240 D1 -0.56324 0.00003 0.00000 -0.02579 -0.02579 -0.58902 D2 2.96036 0.00001 0.00000 -0.00309 -0.00310 2.95726 D3 1.55371 -0.00001 0.00000 -0.02750 -0.02750 1.52620 D4 -1.20588 -0.00002 0.00000 -0.00480 -0.00482 -1.21070 D5 -2.72509 -0.00001 0.00000 -0.02648 -0.02647 -2.75156 D6 0.79850 -0.00002 0.00000 -0.00378 -0.00379 0.79472 D7 -0.02601 -0.00002 0.00000 0.02591 0.02590 -0.00011 D8 2.07005 -0.00001 0.00000 0.02876 0.02875 2.09880 D9 -2.18415 -0.00001 0.00000 0.02747 0.02747 -2.15668 D10 -2.12771 0.00003 0.00000 0.02888 0.02888 -2.09883 D11 -0.03165 0.00004 0.00000 0.03173 0.03174 0.00008 D12 1.99733 0.00004 0.00000 0.03044 0.03045 2.02779 D13 2.12848 0.00002 0.00000 0.02742 0.02741 2.15589 D14 -2.05865 0.00003 0.00000 0.03028 0.03026 -2.02838 D15 -0.02966 0.00003 0.00000 0.02898 0.02898 -0.00068 D16 -2.71023 0.00000 0.00000 0.01255 0.01254 -2.69770 D17 0.60206 -0.00001 0.00000 0.01642 0.01640 0.61846 D18 0.02690 0.00001 0.00000 -0.01156 -0.01156 0.01533 D19 -2.94399 0.00000 0.00000 -0.00769 -0.00770 -2.95170 D20 0.60809 -0.00004 0.00000 -0.01922 -0.01925 0.58884 D21 -1.50524 0.00000 0.00000 -0.02123 -0.02125 -1.52650 D22 2.77187 0.00002 0.00000 -0.02031 -0.02036 2.75151 D23 -2.96083 -0.00003 0.00000 0.00273 0.00275 -2.95808 D24 1.20902 0.00001 0.00000 0.00073 0.00075 1.20977 D25 -0.79705 0.00003 0.00000 0.00164 0.00164 -0.79541 D26 -1.17044 -0.00012 0.00000 -0.00172 -0.00172 -1.17216 D27 2.99941 -0.00008 0.00000 -0.00373 -0.00373 2.99569 D28 0.99334 -0.00006 0.00000 -0.00282 -0.00283 0.99051 D29 -1.32665 -0.00008 0.00000 -0.00212 -0.00213 -1.32878 D30 2.84320 -0.00004 0.00000 -0.00413 -0.00414 2.83907 D31 0.83713 -0.00002 0.00000 -0.00321 -0.00324 0.83389 D32 -0.62750 0.00005 0.00000 0.00950 0.00954 -0.61795 D33 2.69065 0.00001 0.00000 0.00680 0.00684 2.69748 D34 2.96697 0.00003 0.00000 -0.01417 -0.01416 2.95281 D35 0.00193 -0.00001 0.00000 -0.01687 -0.01686 -0.01494 D36 1.16973 0.00009 0.00000 -0.01023 -0.01023 1.15951 D37 -1.79531 0.00004 0.00000 -0.01294 -0.01293 -1.80824 D38 1.62632 0.00005 0.00000 -0.01176 -0.01180 1.61451 D39 -1.33873 0.00001 0.00000 -0.01446 -0.01451 -1.35324 D40 1.09722 0.00000 0.00000 0.00533 0.00532 1.10254 D41 -0.91382 -0.00004 0.00000 0.00594 0.00594 -0.90788 D42 -1.02189 0.00003 0.00000 0.00466 0.00459 -1.01730 D43 -3.03292 -0.00001 0.00000 0.00527 0.00520 -3.02772 D44 3.12956 0.00002 0.00000 0.00526 0.00524 3.13480 D45 1.11853 -0.00002 0.00000 0.00587 0.00586 1.12438 D46 0.48377 0.00006 0.00000 -0.01830 -0.01831 0.46546 D47 -1.70258 0.00003 0.00000 -0.01692 -0.01689 -1.71947 D48 2.55266 0.00002 0.00000 -0.01827 -0.01828 2.53438 D49 1.20190 0.00005 0.00000 0.00318 0.00317 1.20507 D50 0.00886 0.00000 0.00000 -0.00904 -0.00904 -0.00018 D51 2.97571 0.00004 0.00000 -0.00639 -0.00638 2.96933 D52 -2.96390 -0.00001 0.00000 -0.00511 -0.00512 -2.96902 D53 0.00296 0.00004 0.00000 -0.00246 -0.00246 0.00050 D54 1.77568 0.00009 0.00000 0.03645 0.03638 1.81206 D55 -1.92745 0.00010 0.00000 -0.00394 -0.00390 -1.93135 D56 -0.05910 0.00007 0.00000 0.06007 0.06008 0.00098 D57 2.52096 0.00008 0.00000 0.01968 0.01980 2.54075 D58 -2.56938 0.00005 0.00000 0.03073 0.03063 -2.53875 D59 0.01067 0.00006 0.00000 -0.00966 -0.00965 0.00102 D60 1.94582 0.00017 0.00000 0.01116 0.01111 1.95693 D61 -2.70198 -0.00003 0.00000 -0.00593 -0.00596 -2.70793 D62 -0.05438 -0.00005 0.00000 0.01830 0.01829 -0.03608 D63 0.03736 -0.00005 0.00000 -0.00288 -0.00290 0.03446 D64 2.74230 -0.00004 0.00000 -0.03569 -0.03572 2.70658 D65 -0.06941 0.00002 0.00000 0.01391 0.01391 -0.05550 D66 -2.09829 0.00003 0.00000 0.01414 0.01415 -2.08414 D67 1.97375 0.00001 0.00000 0.01469 0.01468 1.98843 D68 0.07577 0.00002 0.00000 -0.01967 -0.01966 0.05610 D69 2.10404 -0.00006 0.00000 -0.01975 -0.01978 2.08426 D70 -1.96600 -0.00009 0.00000 -0.02332 -0.02336 -1.98936 D71 -1.56795 -0.00003 0.00000 0.00445 0.00443 -1.56352 D72 0.45154 -0.00005 0.00000 0.00628 0.00620 0.45774 D73 2.58482 -0.00005 0.00000 0.00350 0.00346 2.58828 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.046889 0.001800 NO RMS Displacement 0.011707 0.001200 NO Predicted change in Energy=-2.212178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726537 0.886699 1.354885 2 6 0 1.144075 1.318575 -0.027466 3 6 0 1.040154 -1.373836 0.242510 4 6 0 0.667489 -0.645385 1.508524 5 1 0 1.456496 1.305464 2.078882 6 1 0 -0.250175 1.342528 1.614049 7 1 0 1.368901 -0.966564 2.306817 8 1 0 -0.338920 -0.964548 1.846094 9 6 0 2.052085 0.556213 -0.754077 10 1 0 2.670050 1.003573 -1.526079 11 6 0 1.998094 -0.841794 -0.614020 12 1 0 2.574463 -1.479147 -1.276980 13 1 0 0.838937 -2.444598 0.254864 14 1 0 1.024401 2.382487 -0.229550 15 6 0 -0.648382 -0.767495 -0.927768 16 1 0 -0.414961 -1.564309 -1.608199 17 6 0 -0.595459 0.625488 -1.067781 18 1 0 -0.308884 1.251658 -1.891021 19 8 0 -1.648500 1.206744 -0.327443 20 8 0 -1.737206 -1.109748 -0.095785 21 6 0 -2.358890 0.128820 0.337837 22 1 0 -3.398490 0.133666 -0.016215 23 1 0 -2.221970 0.230464 1.422016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507232 0.000000 3 C 2.538848 2.707907 0.000000 4 C 1.540899 2.538412 1.507419 0.000000 5 H 1.110125 2.129432 3.274790 2.180287 0.000000 6 H 1.108563 2.153852 3.305253 2.192040 1.769228 7 H 2.180227 3.274337 2.129627 1.110138 2.285112 8 H 2.191711 3.304868 2.154262 1.108458 2.903561 9 C 2.512771 1.390555 2.396304 2.912095 2.990277 10 H 3.477191 2.161867 3.381795 3.992258 3.815704 11 C 2.912239 2.395953 1.390813 2.512823 3.486512 12 H 3.992339 3.381500 2.161954 3.477174 4.501745 13 H 3.510017 3.786065 1.089574 2.199597 4.215612 14 H 2.199213 1.089526 3.785901 3.509457 2.583707 15 C 3.136441 2.893982 2.142044 2.771632 4.215164 16 H 4.011275 3.638727 2.361940 3.424921 5.033142 17 C 2.772222 2.142103 2.896444 3.138073 3.817641 18 H 3.426543 2.363981 3.642125 4.013599 4.345065 19 O 2.928047 2.810866 3.770026 3.487831 3.929523 20 O 3.487158 3.768713 2.810322 2.927797 4.556551 21 C 3.335960 3.717490 3.717602 3.335997 4.355790 22 H 4.411668 4.694574 4.694790 4.411795 5.416034 23 H 3.021397 3.822988 3.821840 3.020525 3.888214 6 7 8 9 10 6 H 0.000000 7 H 2.904004 0.000000 8 H 2.320413 1.768876 0.000000 9 C 3.395101 3.486353 3.845842 0.000000 10 H 4.301513 4.501724 4.929397 1.085357 0.000000 11 C 3.845812 2.990441 3.395418 1.406042 2.165353 12 H 4.929348 3.815720 4.301883 2.165408 2.497015 13 H 4.168437 2.583787 2.471823 3.390361 4.291225 14 H 2.470813 4.215208 4.167683 2.160218 2.508098 15 C 3.327401 3.817276 2.798018 3.012456 3.808759 16 H 4.342780 4.343594 3.506798 3.363399 4.014729 17 C 2.797424 4.216783 3.329368 2.666965 3.319117 18 H 3.506739 5.035605 4.344939 2.711174 3.011441 19 O 2.396486 4.557116 3.339726 3.781473 4.486411 20 O 3.338930 3.929490 2.397327 4.191360 5.092717 21 C 2.747451 4.355821 2.747830 4.564169 5.434116 22 H 3.745797 5.416179 3.746362 5.516498 6.313763 23 H 2.271902 3.887172 2.270192 4.807186 5.763750 11 12 13 14 15 11 C 0.000000 12 H 1.085327 0.000000 13 H 2.160459 2.508125 0.000000 14 H 3.389968 4.290922 4.854874 0.000000 15 C 2.666045 3.318904 2.534445 3.634294 0.000000 16 H 2.707998 3.008923 2.412089 4.421497 1.073492 17 C 3.014189 3.810730 3.637624 2.532514 1.401002 18 H 3.366812 4.018462 4.425451 2.411827 2.262762 19 O 4.192408 5.094021 4.456313 2.921704 2.293086 20 O 3.780586 4.485774 2.922548 4.454220 1.412399 21 C 4.564147 5.434258 4.105540 4.104583 2.308890 22 H 5.516522 6.314021 4.967566 4.966354 3.034158 23 H 4.806675 5.763082 4.229344 4.230578 2.998931 16 17 18 19 20 16 H 0.000000 17 C 2.262707 0.000000 18 H 2.832121 1.073283 0.000000 19 O 3.292520 1.412393 2.059457 0.000000 20 O 2.059698 2.293340 3.292296 2.329736 0.000000 21 C 3.229954 2.309141 3.229721 1.452299 1.452092 22 H 3.784042 3.033918 3.782917 2.076252 2.076602 23 H 3.958370 3.000112 3.959665 2.083889 2.082038 21 22 23 21 C 0.000000 22 H 1.098245 0.000000 23 H 1.097508 1.860665 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 -0.701803 -0.768831 1.435613 2 6 0 -1.092024 -1.353776 0.102453 3 6 0 -1.092954 1.354129 0.099278 4 6 0 -0.702420 0.772067 1.433819 5 1 0 -1.420746 -1.140388 2.195510 6 1 0 0.289586 -1.158029 1.743158 7 1 0 -1.421631 1.144723 2.192943 8 1 0 0.288482 1.162383 1.741141 9 6 0 -2.022899 -0.704326 -0.700870 10 1 0 -2.617452 -1.250864 -1.425993 11 6 0 -2.023351 0.701714 -0.702643 12 1 0 -2.618551 1.246149 -1.428772 13 1 0 -0.932834 2.427662 0.004084 14 1 0 -0.930314 -2.427209 0.009393 15 6 0 0.626345 0.698688 -0.997424 16 1 0 0.367883 1.413168 -1.755778 17 6 0 0.627672 -0.702313 -0.996112 18 1 0 0.371470 -1.418949 -1.752902 19 8 0 1.696454 -1.164715 -0.196899 20 8 0 1.694954 1.165018 -0.200252 21 6 0 2.360118 0.001511 0.358654 22 1 0 3.401811 0.001240 0.010777 23 1 0 2.218925 0.004512 1.447038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9004783 1.0988465 1.0243108 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4378505170 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.015118 -0.000165 -0.004723 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543385926989E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082596 -0.000025864 0.000123486 2 6 -0.001097904 0.000466228 -0.000214573 3 6 -0.000932402 -0.000098083 -0.000135253 4 6 0.000111960 -0.000017745 0.000137143 5 1 -0.000010505 -0.000019786 0.000026265 6 1 -0.000008483 0.000012480 -0.000000186 7 1 0.000012039 0.000021160 0.000001354 8 1 -0.000054579 -0.000060828 -0.000031947 9 6 0.000454223 -0.000746474 -0.000408817 10 1 0.000043349 0.000004374 0.000038556 11 6 0.000420300 0.000475274 -0.000330146 12 1 0.000037625 0.000000802 0.000017306 13 1 0.000057808 -0.000040613 0.000072675 14 1 0.000123163 0.000131422 0.000073540 15 6 0.000431722 -0.000862734 0.000318400 16 1 -0.000010887 0.000002070 -0.000079702 17 6 0.000581921 0.000638736 0.000457758 18 1 0.000095110 0.000029726 -0.000101691 19 8 -0.000181832 0.000094836 0.000100875 20 8 -0.000082641 -0.000137860 -0.000063668 21 6 -0.000133049 0.000015224 0.000010845 22 1 -0.000002984 -0.000018509 -0.000011809 23 1 0.000063447 0.000136165 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097904 RMS 0.000296449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851584 RMS 0.000181396 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11433 0.00118 0.00210 0.00300 0.00404 Eigenvalues --- 0.00984 0.01210 0.01250 0.01605 0.01893 Eigenvalues --- 0.01985 0.02063 0.02366 0.02483 0.02568 Eigenvalues --- 0.02694 0.03431 0.03506 0.03932 0.04222 Eigenvalues --- 0.04657 0.05031 0.05337 0.05529 0.05974 Eigenvalues --- 0.06267 0.06658 0.07551 0.07632 0.08531 Eigenvalues --- 0.08996 0.10019 0.10498 0.10653 0.11125 Eigenvalues --- 0.13765 0.14988 0.16899 0.20674 0.22912 Eigenvalues --- 0.23079 0.24062 0.24293 0.24918 0.25097 Eigenvalues --- 0.25146 0.25670 0.26457 0.26894 0.27002 Eigenvalues --- 0.27424 0.28107 0.31102 0.31528 0.33182 Eigenvalues --- 0.33670 0.34826 0.38292 0.39970 0.46105 Eigenvalues --- 0.58249 0.59026 0.67960 Eigenvectors required to have negative eigenvalues: R10 D58 D57 D54 D64 1 0.49330 -0.26587 0.25496 -0.24537 0.21183 D61 D1 D17 D16 A25 1 -0.20277 0.18056 -0.17955 -0.16387 0.15698 RFO step: Lambda0=1.322010748D-05 Lambda=-1.15550701D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140567 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84826 0.00029 0.00000 0.00039 0.00039 2.84865 R2 2.91188 0.00012 0.00000 0.00013 0.00013 2.91201 R3 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R4 2.09488 0.00001 0.00000 0.00005 0.00005 2.09493 R5 2.62777 0.00083 0.00000 0.00022 0.00022 2.62799 R6 2.05891 0.00010 0.00000 0.00010 0.00010 2.05901 R7 2.84861 0.00002 0.00000 0.00001 0.00000 2.84861 R8 2.62826 0.00053 0.00000 -0.00030 -0.00030 2.62796 R9 2.05900 0.00003 0.00000 -0.00001 -0.00001 2.05899 R10 4.04788 -0.00085 0.00000 0.00483 0.00483 4.05271 R11 4.46342 -0.00009 0.00000 -0.00097 -0.00097 4.46245 R12 2.09786 0.00000 0.00000 -0.00001 -0.00001 2.09784 R13 2.09468 0.00006 0.00000 0.00025 0.00026 2.09494 R14 4.29004 -0.00007 0.00000 0.00257 0.00257 4.29261 R15 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R16 2.65703 -0.00028 0.00000 0.00055 0.00055 2.65759 R17 2.05097 0.00001 0.00000 0.00004 0.00004 2.05102 R18 2.02861 0.00017 0.00000 -0.00015 -0.00015 2.02846 R19 2.64751 0.00066 0.00000 -0.00028 -0.00028 2.64723 R20 2.66905 0.00002 0.00000 -0.00005 -0.00005 2.66900 R21 2.02821 0.00012 0.00000 0.00027 0.00027 2.02848 R22 2.66904 0.00021 0.00000 0.00000 0.00000 2.66903 R23 2.74445 0.00005 0.00000 0.00012 0.00012 2.74457 R24 2.74406 0.00023 0.00000 0.00053 0.00053 2.74459 R25 2.07538 0.00001 0.00000 -0.00010 -0.00010 2.07528 R26 2.07399 -0.00006 0.00000 0.00011 0.00011 2.07410 A1 1.96813 0.00008 0.00000 0.00076 0.00076 1.96889 A2 1.88378 0.00006 0.00000 -0.00006 -0.00006 1.88372 A3 1.91842 -0.00009 0.00000 -0.00021 -0.00021 1.91821 A4 1.91265 -0.00003 0.00000 -0.00040 -0.00040 1.91225 A5 1.93025 -0.00003 0.00000 -0.00008 -0.00008 1.93017 A6 1.84602 0.00001 0.00000 -0.00007 -0.00007 1.84595 A7 2.09791 -0.00021 0.00000 -0.00031 -0.00031 2.09760 A8 2.00367 0.00007 0.00000 0.00001 0.00001 2.00368 A9 2.10617 0.00008 0.00000 0.00022 0.00022 2.10639 A10 2.09745 0.00010 0.00000 0.00021 0.00021 2.09766 A11 2.00394 -0.00008 0.00000 -0.00021 -0.00021 2.00372 A12 1.69832 -0.00004 0.00000 -0.00132 -0.00132 1.69700 A13 2.14687 0.00000 0.00000 -0.00129 -0.00129 2.14558 A14 2.10611 -0.00001 0.00000 0.00027 0.00027 2.10638 A15 1.66915 -0.00020 0.00000 -0.00010 -0.00011 1.66904 A16 1.54342 -0.00017 0.00000 -0.00005 -0.00005 1.54337 A17 1.71004 0.00021 0.00000 0.00077 0.00077 1.71081 A18 1.38560 0.00013 0.00000 0.00081 0.00081 1.38641 A19 1.96846 -0.00005 0.00000 0.00041 0.00041 1.96887 A20 1.91256 0.00015 0.00000 -0.00030 -0.00030 1.91226 A21 1.92991 -0.00014 0.00000 0.00028 0.00028 1.93019 A22 1.88381 -0.00007 0.00000 -0.00005 -0.00005 1.88376 A23 1.91887 0.00013 0.00000 -0.00068 -0.00068 1.91819 A24 1.84560 0.00000 0.00000 0.00033 0.00033 1.84593 A25 2.14677 -0.00034 0.00000 -0.00012 -0.00012 2.14664 A26 2.11471 -0.00002 0.00000 -0.00016 -0.00016 2.11454 A27 2.05781 0.00002 0.00000 0.00068 0.00068 2.05849 A28 2.09733 -0.00001 0.00000 -0.00035 -0.00035 2.09698 A29 2.05799 -0.00004 0.00000 0.00054 0.00054 2.05853 A30 2.11450 0.00005 0.00000 0.00004 0.00004 2.11454 A31 2.09746 -0.00002 0.00000 -0.00052 -0.00052 2.09694 A32 1.88207 -0.00069 0.00000 -0.00129 -0.00129 1.88078 A33 1.78982 0.00036 0.00000 0.00148 0.00148 1.79129 A34 2.30024 0.00015 0.00000 0.00102 0.00102 2.30126 A35 1.94028 -0.00009 0.00000 0.00072 0.00072 1.94100 A36 1.90596 0.00000 0.00000 0.00004 0.00004 1.90600 A37 2.30073 -0.00003 0.00000 0.00039 0.00039 2.30112 A38 1.90565 -0.00012 0.00000 0.00032 0.00032 1.90598 A39 1.94017 0.00005 0.00000 0.00077 0.00077 1.94094 A40 1.87482 0.00001 0.00000 -0.00029 -0.00029 1.87452 A41 1.87472 -0.00003 0.00000 -0.00019 -0.00019 1.87452 A42 1.86175 0.00014 0.00000 0.00005 0.00005 1.86180 A43 1.88817 0.00014 0.00000 0.00038 0.00039 1.88856 A44 1.89944 -0.00037 0.00000 -0.00158 -0.00158 1.89786 A45 1.88890 -0.00011 0.00000 -0.00037 -0.00037 1.88853 A46 1.89713 0.00014 0.00000 0.00076 0.00076 1.89789 A47 2.02211 0.00007 0.00000 0.00071 0.00071 2.02283 A48 1.81240 -0.00007 0.00000 -0.00053 -0.00053 1.81187 D1 -0.58902 -0.00012 0.00000 0.00212 0.00212 -0.58690 D2 2.95726 0.00001 0.00000 0.00226 0.00226 2.95952 D3 1.52620 -0.00006 0.00000 0.00205 0.00205 1.52825 D4 -1.21070 0.00007 0.00000 0.00220 0.00220 -1.20850 D5 -2.75156 -0.00007 0.00000 0.00183 0.00183 -2.74973 D6 0.79472 0.00007 0.00000 0.00198 0.00198 0.79670 D7 -0.00011 0.00013 0.00000 0.00022 0.00022 0.00011 D8 2.09880 0.00010 0.00000 0.00022 0.00022 2.09902 D9 -2.15668 0.00011 0.00000 0.00060 0.00060 -2.15608 D10 -2.09883 0.00002 0.00000 0.00007 0.00007 -2.09876 D11 0.00008 -0.00001 0.00000 0.00007 0.00007 0.00015 D12 2.02779 0.00000 0.00000 0.00045 0.00045 2.02824 D13 2.15589 0.00004 0.00000 0.00044 0.00044 2.15633 D14 -2.02838 0.00001 0.00000 0.00044 0.00044 -2.02795 D15 -0.00068 0.00002 0.00000 0.00082 0.00082 0.00014 D16 -2.69770 0.00006 0.00000 -0.00131 -0.00131 -2.69901 D17 0.61846 0.00007 0.00000 -0.00240 -0.00240 0.61605 D18 0.01533 -0.00009 0.00000 -0.00152 -0.00152 0.01381 D19 -2.95170 -0.00008 0.00000 -0.00262 -0.00262 -2.95431 D20 0.58884 0.00004 0.00000 -0.00213 -0.00213 0.58671 D21 -1.52650 -0.00006 0.00000 -0.00198 -0.00198 -1.52847 D22 2.75151 -0.00009 0.00000 -0.00198 -0.00198 2.74953 D23 -2.95808 0.00008 0.00000 -0.00140 -0.00140 -2.95947 D24 1.20977 -0.00003 0.00000 -0.00124 -0.00124 1.20853 D25 -0.79541 -0.00005 0.00000 -0.00125 -0.00125 -0.79666 D26 -1.17216 0.00027 0.00000 -0.00124 -0.00124 -1.17341 D27 2.99569 0.00017 0.00000 -0.00109 -0.00109 2.99460 D28 0.99051 0.00015 0.00000 -0.00110 -0.00110 0.98941 D29 -1.32878 0.00020 0.00000 -0.00114 -0.00114 -1.32993 D30 2.83907 0.00010 0.00000 -0.00099 -0.00099 2.83808 D31 0.83389 0.00007 0.00000 -0.00100 -0.00100 0.83289 D32 -0.61795 -0.00008 0.00000 0.00201 0.00201 -0.61594 D33 2.69748 -0.00001 0.00000 0.00163 0.00163 2.69912 D34 2.95281 -0.00011 0.00000 0.00135 0.00135 2.95416 D35 -0.01494 -0.00003 0.00000 0.00097 0.00097 -0.01397 D36 1.15951 -0.00023 0.00000 0.00043 0.00044 1.15994 D37 -1.80824 -0.00016 0.00000 0.00006 0.00006 -1.80819 D38 1.61451 -0.00016 0.00000 0.00047 0.00047 1.61498 D39 -1.35324 -0.00009 0.00000 0.00009 0.00009 -1.35314 D40 1.10254 0.00000 0.00000 0.00044 0.00043 1.10297 D41 -0.90788 0.00011 0.00000 0.00022 0.00022 -0.90766 D42 -1.01730 -0.00006 0.00000 0.00050 0.00050 -1.01680 D43 -3.02772 0.00005 0.00000 0.00029 0.00029 -3.02743 D44 3.13480 -0.00004 0.00000 0.00009 0.00009 3.13489 D45 1.12438 0.00006 0.00000 -0.00012 -0.00012 1.12426 D46 0.46546 -0.00018 0.00000 -0.00221 -0.00221 0.46325 D47 -1.71947 -0.00011 0.00000 -0.00245 -0.00245 -1.72191 D48 2.53438 -0.00008 0.00000 -0.00223 -0.00223 2.53215 D49 1.20507 -0.00014 0.00000 0.00420 0.00420 1.20927 D50 -0.00018 -0.00005 0.00000 0.00013 0.00013 -0.00005 D51 2.96933 -0.00012 0.00000 0.00056 0.00056 2.96990 D52 -2.96902 -0.00004 0.00000 -0.00097 -0.00097 -2.96999 D53 0.00050 -0.00010 0.00000 -0.00054 -0.00054 -0.00004 D54 1.81206 -0.00011 0.00000 -0.00546 -0.00546 1.80659 D55 -1.93135 -0.00029 0.00000 -0.00222 -0.00222 -1.93358 D56 0.00098 0.00004 0.00000 -0.00063 -0.00063 0.00035 D57 2.54075 -0.00015 0.00000 0.00261 0.00261 2.54336 D58 -2.53875 -0.00003 0.00000 -0.00437 -0.00437 -2.54312 D59 0.00102 -0.00022 0.00000 -0.00113 -0.00113 -0.00011 D60 1.95693 -0.00038 0.00000 -0.00059 -0.00059 1.95634 D61 -2.70793 0.00009 0.00000 -0.00294 -0.00294 -2.71087 D62 -0.03608 0.00023 0.00000 0.00014 0.00014 -0.03594 D63 0.03446 0.00012 0.00000 0.00165 0.00165 0.03611 D64 2.70658 -0.00005 0.00000 0.00407 0.00407 2.71065 D65 -0.05550 0.00002 0.00000 -0.00152 -0.00152 -0.05702 D66 -2.08414 0.00001 0.00000 -0.00131 -0.00131 -2.08545 D67 1.98843 0.00006 0.00000 -0.00141 -0.00141 1.98702 D68 0.05610 -0.00015 0.00000 0.00086 0.00086 0.05696 D69 2.08426 0.00004 0.00000 0.00115 0.00115 2.08541 D70 -1.98936 0.00014 0.00000 0.00230 0.00230 -1.98706 D71 -1.56352 0.00014 0.00000 -0.00089 -0.00089 -1.56441 D72 0.45774 0.00018 0.00000 -0.00127 -0.00127 0.45647 D73 2.58828 0.00018 0.00000 -0.00066 -0.00066 2.58762 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.005692 0.001800 NO RMS Displacement 0.001406 0.001200 NO Predicted change in Energy= 8.332703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726847 0.886695 1.354578 2 6 0 1.145194 1.319860 -0.027352 3 6 0 1.041535 -1.374349 0.242617 4 6 0 0.667815 -0.645474 1.508079 5 1 0 1.456299 1.305067 2.079324 6 1 0 -0.250052 1.342381 1.613402 7 1 0 1.368666 -0.966316 2.306990 8 1 0 -0.338995 -0.965120 1.844439 9 6 0 2.052068 0.556666 -0.754733 10 1 0 2.670033 1.003738 -1.526887 11 6 0 1.998234 -0.841637 -0.614627 12 1 0 2.574451 -1.478510 -1.278217 13 1 0 0.841468 -2.445313 0.255876 14 1 0 1.027413 2.384321 -0.227933 15 6 0 -0.650343 -0.768275 -0.927656 16 1 0 -0.414667 -1.565678 -1.606495 17 6 0 -0.596560 0.624575 -1.067161 18 1 0 -0.306121 1.251272 -1.888832 19 8 0 -1.650221 1.206527 -0.328258 20 8 0 -1.739572 -1.110213 -0.096121 21 6 0 -2.360735 0.128927 0.337558 22 1 0 -3.400461 0.133589 -0.015963 23 1 0 -2.222449 0.232223 1.421465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507441 0.000000 3 C 2.539254 2.709685 0.000000 4 C 1.540971 2.539287 1.507421 0.000000 5 H 1.110132 2.129575 3.274874 2.180055 0.000000 6 H 1.108589 2.153902 3.305733 2.192064 1.769211 7 H 2.180062 3.275011 2.129587 1.110131 2.284446 8 H 2.192077 3.305686 2.153872 1.108593 2.903791 9 C 2.512832 1.390672 2.396811 2.912321 2.991141 10 H 3.477429 2.161868 3.382078 3.992467 3.816898 11 C 2.912272 2.396798 1.390656 2.512842 3.487034 12 H 3.992424 3.382058 2.161855 3.477449 4.502405 13 H 3.510351 3.788007 1.089571 2.199451 4.215250 14 H 2.199447 1.089579 3.788037 3.510372 2.583054 15 C 3.137542 2.897380 2.144601 2.772260 4.216470 16 H 4.010629 3.640493 2.361428 3.423319 5.032589 17 C 2.772171 2.144372 2.897339 3.137440 3.818071 18 H 3.423398 2.361383 3.640486 4.010636 4.342267 19 O 2.929963 2.813847 3.772582 3.489317 3.931492 20 O 3.489326 3.772514 2.814084 2.930009 4.558479 21 C 3.337919 3.720621 3.720792 3.337953 4.357385 22 H 4.413640 4.697909 4.698091 4.413673 5.417629 23 H 3.021780 3.824010 3.824180 3.021834 3.888054 6 7 8 9 10 6 H 0.000000 7 H 2.903687 0.000000 8 H 2.320744 1.769198 0.000000 9 C 3.394874 3.487214 3.845609 0.000000 10 H 4.301510 4.502586 4.929147 1.085346 0.000000 11 C 3.845626 2.991279 3.394833 1.406335 2.165396 12 H 4.929169 3.817063 4.301478 2.165378 2.496503 13 H 4.169043 2.583106 2.471436 3.390982 4.291602 14 H 2.471451 4.215336 4.169000 2.160500 2.508285 15 C 3.327473 3.818187 2.796461 3.014697 3.811037 16 H 4.341848 4.342220 3.503618 3.363722 4.015421 17 C 2.796557 4.216389 3.327294 2.667856 3.320503 18 H 3.503868 5.032647 4.341750 2.707345 3.008283 19 O 2.397702 4.558449 3.340057 3.783008 4.488032 20 O 3.340114 3.931513 2.397591 4.193900 5.095144 21 C 2.748679 4.357368 2.748648 4.566059 5.435998 22 H 3.747144 5.417607 3.747109 5.518591 6.315928 23 H 2.271485 3.888028 2.271550 4.807557 5.764061 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160477 2.508262 0.000000 14 H 3.390992 4.291607 4.857367 0.000000 15 C 2.668019 3.320635 2.537460 3.639140 0.000000 16 H 2.707421 3.008353 2.412479 4.425214 1.073414 17 C 3.014551 3.810882 3.639033 2.537380 1.400852 18 H 3.363617 4.015253 4.425096 2.412612 2.262945 19 O 4.193830 5.095066 4.459334 2.926942 2.293224 20 O 3.783144 4.488183 2.927142 4.459300 1.412371 21 C 4.566099 5.436050 4.109439 4.109274 2.308935 22 H 5.518638 6.315989 4.971779 4.971599 3.034418 23 H 4.807600 5.764126 4.232657 4.232452 2.998481 16 17 18 19 20 16 H 0.000000 17 C 2.263001 0.000000 18 H 2.833144 1.073428 0.000000 19 O 3.293267 1.412391 2.060097 0.000000 20 O 2.060109 2.293226 3.293207 2.330055 0.000000 21 C 3.230822 2.308943 3.230776 1.452364 1.452374 22 H 3.785797 3.034460 3.785736 2.076551 2.076540 23 H 3.958417 2.998453 3.958389 2.082846 2.082877 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861086 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 -0.703108 -0.770411 1.434436 2 6 0 -1.094111 -1.354840 0.101043 3 6 0 -1.094266 1.354846 0.100987 4 6 0 -0.703114 0.770559 1.434377 5 1 0 -1.421841 -1.142118 2.194469 6 1 0 0.288256 -1.160274 1.741317 7 1 0 -1.421731 1.142328 2.194488 8 1 0 0.288287 1.160471 1.741088 9 6 0 -2.023479 -0.703236 -0.702485 10 1 0 -2.618144 -1.248374 -1.428552 11 6 0 -2.023525 0.703099 -0.702523 12 1 0 -2.618209 1.248129 -1.428662 13 1 0 -0.934857 2.428675 0.008006 14 1 0 -0.934704 -2.428692 0.008241 15 6 0 0.628276 0.700437 -0.996242 16 1 0 0.367942 1.416606 -1.752247 17 6 0 0.628163 -0.700415 -0.996150 18 1 0 0.367941 -1.416538 -1.752259 19 8 0 1.697282 -1.165040 -0.198683 20 8 0 1.697363 1.165015 -0.198738 21 6 0 2.361462 -0.000028 0.358969 22 1 0 3.403327 -0.000057 0.011773 23 1 0 2.218790 -0.000019 1.447222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000775 1.0977944 1.0231543 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3645178435 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000637 0.000121 0.000167 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300209171E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004508 0.000000978 0.000003970 2 6 0.000008212 -0.000014998 0.000006187 3 6 0.000005383 0.000005422 -0.000002638 4 6 0.000003367 0.000001344 0.000005102 5 1 -0.000001323 0.000001183 0.000000936 6 1 -0.000001065 -0.000001275 -0.000000938 7 1 -0.000000053 -0.000000719 -0.000000198 8 1 -0.000001744 0.000002821 -0.000000106 9 6 -0.000009077 0.000005358 0.000003702 10 1 0.000000302 0.000000216 0.000000355 11 6 -0.000003722 -0.000003182 -0.000002193 12 1 0.000000487 -0.000001321 0.000001645 13 1 0.000003806 -0.000002710 0.000003408 14 1 -0.000000163 -0.000001476 -0.000001665 15 6 0.000004082 0.000009273 0.000002151 16 1 -0.000002427 -0.000001246 -0.000003371 17 6 -0.000011591 0.000000270 -0.000014363 18 1 -0.000000258 0.000001820 -0.000001632 19 8 -0.000000290 0.000001363 -0.000001922 20 8 0.000000583 -0.000002384 -0.000001454 21 6 0.000000096 0.000000703 0.000002438 22 1 -0.000000367 0.000001043 0.000000774 23 1 0.000001250 -0.000002483 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014998 RMS 0.000004155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016546 RMS 0.000003588 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11668 0.00115 0.00202 0.00288 0.00393 Eigenvalues --- 0.00985 0.01204 0.01246 0.01588 0.01887 Eigenvalues --- 0.01972 0.02062 0.02365 0.02484 0.02573 Eigenvalues --- 0.02695 0.03432 0.03508 0.03935 0.04241 Eigenvalues --- 0.04636 0.05029 0.05337 0.05533 0.05980 Eigenvalues --- 0.06288 0.06656 0.07557 0.07637 0.08541 Eigenvalues --- 0.09008 0.10020 0.10502 0.10653 0.11182 Eigenvalues --- 0.13769 0.15035 0.16954 0.20674 0.22917 Eigenvalues --- 0.23097 0.24064 0.24293 0.24922 0.25105 Eigenvalues --- 0.25147 0.25669 0.26457 0.26908 0.27013 Eigenvalues --- 0.27425 0.28116 0.31112 0.31583 0.33282 Eigenvalues --- 0.33677 0.34845 0.38302 0.39975 0.46169 Eigenvalues --- 0.58260 0.59035 0.67983 Eigenvectors required to have negative eigenvalues: R10 D58 D57 D54 D64 1 0.49722 -0.26761 0.25822 -0.24457 0.21007 D61 D1 D17 D16 A25 1 -0.20143 0.18151 -0.17963 -0.16256 0.15582 RFO step: Lambda0=9.147847688D-10 Lambda=-1.24192932D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008780 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84865 -0.00001 0.00000 -0.00002 -0.00002 2.84863 R2 2.91201 -0.00001 0.00000 -0.00001 -0.00001 2.91200 R3 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09784 R4 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R5 2.62799 -0.00001 0.00000 -0.00002 -0.00002 2.62797 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R7 2.84861 0.00001 0.00000 0.00002 0.00002 2.84863 R8 2.62796 -0.00001 0.00000 0.00001 0.00001 2.62797 R9 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R10 4.05271 0.00001 0.00000 -0.00024 -0.00024 4.05247 R11 4.46245 0.00000 0.00000 0.00004 0.00004 4.46249 R12 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09784 R13 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R14 4.29261 0.00000 0.00000 -0.00056 -0.00056 4.29204 R15 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R16 2.65759 0.00000 0.00000 -0.00001 -0.00001 2.65757 R17 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R18 2.02846 0.00000 0.00000 0.00002 0.00002 2.02848 R19 2.64723 0.00000 0.00000 0.00002 0.00002 2.64724 R20 2.66900 0.00000 0.00000 0.00002 0.00002 2.66902 R21 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R22 2.66903 0.00000 0.00000 -0.00002 -0.00002 2.66901 R23 2.74457 0.00000 0.00000 0.00001 0.00001 2.74459 R24 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R25 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R26 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96889 -0.00001 0.00000 -0.00003 -0.00003 1.96886 A2 1.88372 0.00000 0.00000 0.00004 0.00004 1.88376 A3 1.91821 0.00000 0.00000 -0.00002 -0.00002 1.91819 A4 1.91225 0.00000 0.00000 0.00004 0.00004 1.91229 A5 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93015 A6 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A7 2.09760 0.00001 0.00000 0.00006 0.00006 2.09766 A8 2.00368 0.00000 0.00000 -0.00001 -0.00001 2.00367 A9 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A10 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A11 2.00372 0.00000 0.00000 -0.00005 -0.00005 2.00368 A12 1.69700 0.00000 0.00000 0.00010 0.00010 1.69709 A13 2.14558 0.00000 0.00000 0.00011 0.00011 2.14569 A14 2.10638 0.00000 0.00000 -0.00003 -0.00003 2.10636 A15 1.66904 0.00000 0.00000 -0.00002 -0.00002 1.66902 A16 1.54337 0.00000 0.00000 -0.00004 -0.00004 1.54332 A17 1.71081 0.00000 0.00000 0.00010 0.00010 1.71091 A18 1.38641 0.00000 0.00000 0.00010 0.00010 1.38651 A19 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A20 1.91226 0.00000 0.00000 0.00003 0.00003 1.91229 A21 1.93019 0.00000 0.00000 -0.00004 -0.00004 1.93015 A22 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A23 1.91819 0.00000 0.00000 0.00000 0.00000 1.91819 A24 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A25 2.14664 0.00000 0.00000 -0.00005 -0.00005 2.14659 A26 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A27 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A28 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A29 2.05853 0.00000 0.00000 -0.00004 -0.00004 2.05849 A30 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A31 2.09694 0.00000 0.00000 0.00004 0.00004 2.09698 A32 1.88078 0.00002 0.00000 0.00013 0.00013 1.88091 A33 1.79129 -0.00001 0.00000 -0.00003 -0.00003 1.79126 A34 2.30126 0.00000 0.00000 -0.00007 -0.00007 2.30119 A35 1.94100 0.00000 0.00000 -0.00005 -0.00005 1.94095 A36 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90598 A37 2.30112 0.00000 0.00000 0.00006 0.00006 2.30118 A38 1.90598 0.00000 0.00000 0.00001 0.00001 1.90599 A39 1.94094 0.00000 0.00000 0.00003 0.00003 1.94097 A40 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A41 1.87452 0.00000 0.00000 0.00000 0.00000 1.87453 A42 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A43 1.88856 -0.00001 0.00000 -0.00001 -0.00001 1.88854 A44 1.89786 0.00001 0.00000 0.00002 0.00002 1.89788 A45 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A46 1.89789 0.00000 0.00000 -0.00002 -0.00002 1.89787 A47 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A48 1.81187 0.00000 0.00000 0.00021 0.00021 1.81208 D1 -0.58690 0.00000 0.00000 0.00008 0.00008 -0.58682 D2 2.95952 0.00000 0.00000 0.00003 0.00003 2.95956 D3 1.52825 0.00000 0.00000 0.00013 0.00013 1.52839 D4 -1.20850 0.00000 0.00000 0.00009 0.00009 -1.20841 D5 -2.74973 0.00000 0.00000 0.00014 0.00014 -2.74959 D6 0.79670 0.00000 0.00000 0.00009 0.00009 0.79679 D7 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D8 2.09902 0.00000 0.00000 -0.00009 -0.00009 2.09893 D9 -2.15608 0.00000 0.00000 -0.00007 -0.00007 -2.15615 D10 -2.09876 0.00000 0.00000 -0.00016 -0.00016 -2.09892 D11 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00001 D12 2.02824 0.00000 0.00000 -0.00013 -0.00013 2.02811 D13 2.15633 0.00000 0.00000 -0.00017 -0.00017 2.15616 D14 -2.02795 0.00000 0.00000 -0.00015 -0.00015 -2.02810 D15 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00001 D16 -2.69901 0.00000 0.00000 -0.00001 -0.00001 -2.69902 D17 0.61605 0.00000 0.00000 -0.00004 -0.00004 0.61602 D18 0.01381 0.00000 0.00000 0.00004 0.00004 0.01386 D19 -2.95431 0.00000 0.00000 0.00002 0.00002 -2.95430 D20 0.58671 0.00000 0.00000 0.00011 0.00011 0.58682 D21 -1.52847 0.00000 0.00000 0.00008 0.00008 -1.52839 D22 2.74953 0.00000 0.00000 0.00006 0.00006 2.74958 D23 -2.95947 0.00000 0.00000 -0.00007 -0.00007 -2.95954 D24 1.20853 0.00000 0.00000 -0.00010 -0.00010 1.20842 D25 -0.79666 0.00000 0.00000 -0.00012 -0.00012 -0.79678 D26 -1.17341 0.00000 0.00000 0.00008 0.00008 -1.17333 D27 2.99460 0.00000 0.00000 0.00005 0.00005 2.99464 D28 0.98941 0.00000 0.00000 0.00002 0.00002 0.98944 D29 -1.32993 0.00000 0.00000 0.00008 0.00008 -1.32984 D30 2.83808 0.00000 0.00000 0.00005 0.00005 2.83813 D31 0.83289 0.00000 0.00000 0.00003 0.00003 0.83292 D32 -0.61594 0.00000 0.00000 -0.00007 -0.00007 -0.61601 D33 2.69912 0.00000 0.00000 -0.00007 -0.00007 2.69904 D34 2.95416 0.00000 0.00000 0.00013 0.00013 2.95428 D35 -0.01397 0.00000 0.00000 0.00012 0.00012 -0.01385 D36 1.15994 0.00000 0.00000 0.00003 0.00003 1.15997 D37 -1.80819 0.00000 0.00000 0.00003 0.00003 -1.80816 D38 1.61498 0.00000 0.00000 0.00003 0.00003 1.61501 D39 -1.35314 0.00000 0.00000 0.00003 0.00003 -1.35312 D40 1.10297 0.00000 0.00000 -0.00004 -0.00004 1.10293 D41 -0.90766 0.00000 0.00000 -0.00006 -0.00006 -0.90771 D42 -1.01680 0.00000 0.00000 -0.00006 -0.00006 -1.01686 D43 -3.02743 0.00000 0.00000 -0.00007 -0.00007 -3.02750 D44 3.13489 0.00000 0.00000 -0.00005 -0.00005 3.13484 D45 1.12426 0.00000 0.00000 -0.00006 -0.00006 1.12420 D46 0.46325 0.00000 0.00000 0.00006 0.00006 0.46331 D47 -1.72191 0.00000 0.00000 0.00010 0.00010 -1.72181 D48 2.53215 0.00000 0.00000 0.00009 0.00009 2.53224 D49 1.20927 0.00000 0.00000 0.00005 0.00005 1.20932 D50 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D51 2.96990 0.00000 0.00000 0.00004 0.00004 2.96994 D52 -2.96999 0.00000 0.00000 0.00002 0.00002 -2.96997 D53 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D54 1.80659 0.00000 0.00000 -0.00011 -0.00011 1.80648 D55 -1.93358 0.00001 0.00000 0.00008 0.00008 -1.93349 D56 0.00035 0.00000 0.00000 -0.00039 -0.00039 -0.00004 D57 2.54336 0.00000 0.00000 -0.00019 -0.00019 2.54317 D58 -2.54312 0.00000 0.00000 -0.00010 -0.00010 -2.54322 D59 -0.00011 0.00001 0.00000 0.00010 0.00010 -0.00001 D60 1.95634 0.00001 0.00000 -0.00009 -0.00009 1.95625 D61 -2.71087 0.00000 0.00000 0.00003 0.00003 -2.71084 D62 -0.03594 -0.00001 0.00000 -0.00021 -0.00021 -0.03615 D63 0.03611 0.00000 0.00000 0.00005 0.00005 0.03616 D64 2.71065 0.00000 0.00000 0.00022 0.00022 2.71087 D65 -0.05702 0.00000 0.00000 -0.00018 -0.00018 -0.05720 D66 -2.08545 0.00000 0.00000 -0.00019 -0.00019 -2.08564 D67 1.98702 0.00000 0.00000 -0.00020 -0.00020 1.98682 D68 0.05696 0.00000 0.00000 0.00024 0.00024 0.05720 D69 2.08541 0.00000 0.00000 0.00023 0.00023 2.08563 D70 -1.98706 0.00000 0.00000 0.00023 0.00023 -1.98683 D71 -1.56441 -0.00001 0.00000 -0.00011 -0.00011 -1.56452 D72 0.45647 -0.00001 0.00000 -0.00012 -0.00012 0.45635 D73 2.58762 -0.00001 0.00000 -0.00011 -0.00011 2.58751 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-5.752270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,4) 1.541 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1101 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1446 -DE/DX = 0.0 ! ! R11 R(3,16) 2.3614 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1086 -DE/DX = 0.0 ! ! R14 R(8,23) 2.2715 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R16 R(9,11) 1.4063 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R20 R(15,20) 1.4124 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4124 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.809 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9292 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.9055 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5637 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5906 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7653 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1835 -DE/DX = 0.0 ! ! A8 A(1,2,14) 114.8024 -DE/DX = 0.0 ! ! A9 A(9,2,14) 120.6871 -DE/DX = 0.0 ! ! A10 A(4,3,11) 120.1868 -DE/DX = 0.0 ! ! A11 A(4,3,13) 114.8048 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.2307 -DE/DX = 0.0 ! ! A13 A(4,3,16) 122.9327 -DE/DX = 0.0 ! ! A14 A(11,3,13) 120.6869 -DE/DX = 0.0 ! ! A15 A(11,3,15) 95.6292 -DE/DX = 0.0 ! ! A16 A(11,3,16) 88.4283 -DE/DX = 0.0 ! ! A17 A(13,3,15) 98.0224 -DE/DX = 0.0 ! ! A18 A(13,3,16) 79.4356 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8078 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.5643 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.5915 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.9315 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.9044 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.764 -DE/DX = 0.0 ! ! A25 A(4,8,23) 122.9935 -DE/DX = 0.0 ! ! A26 A(2,9,10) 121.1545 -DE/DX = 0.0 ! ! A27 A(2,9,11) 117.9428 -DE/DX = 0.0 ! ! A28 A(10,9,11) 120.148 -DE/DX = 0.0 ! ! A29 A(3,11,9) 117.945 -DE/DX = 0.0 ! ! A30 A(3,11,12) 121.1543 -DE/DX = 0.0 ! ! A31 A(9,11,12) 120.146 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.7608 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.6335 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.8525 -DE/DX = 0.0 ! ! A35 A(16,15,20) 111.2112 -DE/DX = 0.0 ! ! A36 A(17,15,20) 109.2056 -DE/DX = 0.0 ! ! A37 A(15,17,18) 131.8444 -DE/DX = 0.0 ! ! A38 A(15,17,19) 109.2044 -DE/DX = 0.0 ! ! A39 A(18,17,19) 111.2078 -DE/DX = 0.0 ! ! A40 A(17,19,21) 107.4023 -DE/DX = 0.0 ! ! A41 A(15,20,21) 107.4023 -DE/DX = 0.0 ! ! A42 A(19,21,20) 106.6731 -DE/DX = 0.0 ! ! A43 A(19,21,22) 108.2064 -DE/DX = 0.0 ! ! A44 A(19,21,23) 108.7395 -DE/DX = 0.0 ! ! A45 A(20,21,22) 108.2049 -DE/DX = 0.0 ! ! A46 A(20,21,23) 108.7412 -DE/DX = 0.0 ! ! A47 A(22,21,23) 115.8994 -DE/DX = 0.0 ! ! A48 A(8,23,21) 103.8126 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.6271 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.5682 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 87.5625 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -69.2422 -DE/DX = 0.0 ! ! D5 D(6,1,2,9) -157.5479 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) 45.6474 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0063 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 120.2649 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -123.5343 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -120.2499 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) 0.0088 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 116.2095 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 123.5486 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -116.1927 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) 0.008 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) -154.6416 -DE/DX = 0.0 ! ! D17 D(1,2,9,11) 35.2973 -DE/DX = 0.0 ! ! D18 D(14,2,9,10) 0.7915 -DE/DX = 0.0 ! ! D19 D(14,2,9,11) -169.2696 -DE/DX = 0.0 ! ! D20 D(11,3,4,1) 33.6161 -DE/DX = 0.0 ! ! D21 D(11,3,4,7) -87.575 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 157.5363 -DE/DX = 0.0 ! ! D23 D(13,3,4,1) -169.5654 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) 69.2435 -DE/DX = 0.0 ! ! D25 D(13,3,4,8) -45.6451 -DE/DX = 0.0 ! ! D26 D(15,3,4,1) -67.2312 -DE/DX = 0.0 ! ! D27 D(15,3,4,7) 171.5777 -DE/DX = 0.0 ! ! D28 D(15,3,4,8) 56.6891 -DE/DX = 0.0 ! ! D29 D(16,3,4,1) -76.1991 -DE/DX = 0.0 ! ! D30 D(16,3,4,7) 162.6098 -DE/DX = 0.0 ! ! D31 D(16,3,4,8) 47.7211 -DE/DX = 0.0 ! ! D32 D(4,3,11,9) -35.2909 -DE/DX = 0.0 ! ! D33 D(4,3,11,12) 154.6479 -DE/DX = 0.0 ! ! D34 D(13,3,11,9) 169.2607 -DE/DX = 0.0 ! ! D35 D(13,3,11,12) -0.8005 -DE/DX = 0.0 ! ! D36 D(15,3,11,9) 66.4597 -DE/DX = 0.0 ! ! D37 D(15,3,11,12) -103.6015 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 92.5318 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -77.5294 -DE/DX = 0.0 ! ! D40 D(4,3,15,17) 63.1956 -DE/DX = 0.0 ! ! D41 D(4,3,15,20) -52.0049 -DE/DX = 0.0 ! ! D42 D(11,3,15,17) -58.2583 -DE/DX = 0.0 ! ! D43 D(11,3,15,20) -173.4589 -DE/DX = 0.0 ! ! D44 D(13,3,15,17) 179.6159 -DE/DX = 0.0 ! ! D45 D(13,3,15,20) 64.4153 -DE/DX = 0.0 ! ! D46 D(1,4,8,23) 26.5423 -DE/DX = 0.0 ! ! D47 D(3,4,8,23) -98.6584 -DE/DX = 0.0 ! ! D48 D(7,4,8,23) 145.0813 -DE/DX = 0.0 ! ! D49 D(4,8,23,21) 69.286 -DE/DX = 0.0 ! ! D50 D(2,9,11,3) -0.0027 -DE/DX = 0.0 ! ! D51 D(2,9,11,12) 170.1626 -DE/DX = 0.0 ! ! D52 D(10,9,11,3) -170.1677 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) -0.0024 -DE/DX = 0.0 ! ! D54 D(3,15,17,18) 103.5102 -DE/DX = 0.0 ! ! D55 D(3,15,17,19) -110.7857 -DE/DX = 0.0 ! ! D56 D(16,15,17,18) 0.02 -DE/DX = 0.0 ! ! D57 D(16,15,17,19) 145.724 -DE/DX = 0.0 ! ! D58 D(20,15,17,18) -145.7101 -DE/DX = 0.0 ! ! D59 D(20,15,17,19) -0.0061 -DE/DX = 0.0 ! ! D60 D(3,15,20,21) 112.0901 -DE/DX = 0.0 ! ! D61 D(16,15,20,21) -155.3215 -DE/DX = 0.0 ! ! D62 D(17,15,20,21) -2.0592 -DE/DX = 0.0 ! ! D63 D(15,17,19,21) 2.0689 -DE/DX = 0.0 ! ! D64 D(18,17,19,21) 155.3089 -DE/DX = 0.0 ! ! D65 D(17,19,21,20) -3.2672 -DE/DX = 0.0 ! ! D66 D(17,19,21,22) -119.4875 -DE/DX = 0.0 ! ! D67 D(17,19,21,23) 113.8477 -DE/DX = 0.0 ! ! D68 D(15,20,21,19) 3.2636 -DE/DX = 0.0 ! ! D69 D(15,20,21,22) 119.4849 -DE/DX = 0.0 ! ! D70 D(15,20,21,23) -113.8501 -DE/DX = 0.0 ! ! D71 D(19,21,23,8) -89.6338 -DE/DX = 0.0 ! ! D72 D(20,21,23,8) 26.1538 -DE/DX = 0.0 ! ! D73 D(22,21,23,8) 148.2597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726847 0.886695 1.354578 2 6 0 1.145194 1.319860 -0.027352 3 6 0 1.041535 -1.374349 0.242617 4 6 0 0.667815 -0.645474 1.508079 5 1 0 1.456299 1.305067 2.079324 6 1 0 -0.250052 1.342381 1.613402 7 1 0 1.368666 -0.966316 2.306990 8 1 0 -0.338995 -0.965120 1.844439 9 6 0 2.052068 0.556666 -0.754733 10 1 0 2.670033 1.003738 -1.526887 11 6 0 1.998234 -0.841637 -0.614627 12 1 0 2.574451 -1.478510 -1.278217 13 1 0 0.841468 -2.445313 0.255876 14 1 0 1.027413 2.384321 -0.227933 15 6 0 -0.650343 -0.768275 -0.927656 16 1 0 -0.414667 -1.565678 -1.606495 17 6 0 -0.596560 0.624575 -1.067161 18 1 0 -0.306121 1.251272 -1.888832 19 8 0 -1.650221 1.206527 -0.328258 20 8 0 -1.739572 -1.110213 -0.096121 21 6 0 -2.360735 0.128927 0.337558 22 1 0 -3.400461 0.133589 -0.015963 23 1 0 -2.222449 0.232223 1.421465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507441 0.000000 3 C 2.539254 2.709685 0.000000 4 C 1.540971 2.539287 1.507421 0.000000 5 H 1.110132 2.129575 3.274874 2.180055 0.000000 6 H 1.108589 2.153902 3.305733 2.192064 1.769211 7 H 2.180062 3.275011 2.129587 1.110131 2.284446 8 H 2.192077 3.305686 2.153872 1.108593 2.903791 9 C 2.512832 1.390672 2.396811 2.912321 2.991141 10 H 3.477429 2.161868 3.382078 3.992467 3.816898 11 C 2.912272 2.396798 1.390656 2.512842 3.487034 12 H 3.992424 3.382058 2.161855 3.477449 4.502405 13 H 3.510351 3.788007 1.089571 2.199451 4.215250 14 H 2.199447 1.089579 3.788037 3.510372 2.583054 15 C 3.137542 2.897380 2.144601 2.772260 4.216470 16 H 4.010629 3.640493 2.361428 3.423319 5.032589 17 C 2.772171 2.144372 2.897339 3.137440 3.818071 18 H 3.423398 2.361383 3.640486 4.010636 4.342267 19 O 2.929963 2.813847 3.772582 3.489317 3.931492 20 O 3.489326 3.772514 2.814084 2.930009 4.558479 21 C 3.337919 3.720621 3.720792 3.337953 4.357385 22 H 4.413640 4.697909 4.698091 4.413673 5.417629 23 H 3.021780 3.824010 3.824180 3.021834 3.888054 6 7 8 9 10 6 H 0.000000 7 H 2.903687 0.000000 8 H 2.320744 1.769198 0.000000 9 C 3.394874 3.487214 3.845609 0.000000 10 H 4.301510 4.502586 4.929147 1.085346 0.000000 11 C 3.845626 2.991279 3.394833 1.406335 2.165396 12 H 4.929169 3.817063 4.301478 2.165378 2.496503 13 H 4.169043 2.583106 2.471436 3.390982 4.291602 14 H 2.471451 4.215336 4.169000 2.160500 2.508285 15 C 3.327473 3.818187 2.796461 3.014697 3.811037 16 H 4.341848 4.342220 3.503618 3.363722 4.015421 17 C 2.796557 4.216389 3.327294 2.667856 3.320503 18 H 3.503868 5.032647 4.341750 2.707345 3.008283 19 O 2.397702 4.558449 3.340057 3.783008 4.488032 20 O 3.340114 3.931513 2.397591 4.193900 5.095144 21 C 2.748679 4.357368 2.748648 4.566059 5.435998 22 H 3.747144 5.417607 3.747109 5.518591 6.315928 23 H 2.271485 3.888028 2.271550 4.807557 5.764061 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160477 2.508262 0.000000 14 H 3.390992 4.291607 4.857367 0.000000 15 C 2.668019 3.320635 2.537460 3.639140 0.000000 16 H 2.707421 3.008353 2.412479 4.425214 1.073414 17 C 3.014551 3.810882 3.639033 2.537380 1.400852 18 H 3.363617 4.015253 4.425096 2.412612 2.262945 19 O 4.193830 5.095066 4.459334 2.926942 2.293224 20 O 3.783144 4.488183 2.927142 4.459300 1.412371 21 C 4.566099 5.436050 4.109439 4.109274 2.308935 22 H 5.518638 6.315989 4.971779 4.971599 3.034418 23 H 4.807600 5.764126 4.232657 4.232452 2.998481 16 17 18 19 20 16 H 0.000000 17 C 2.263001 0.000000 18 H 2.833144 1.073428 0.000000 19 O 3.293267 1.412391 2.060097 0.000000 20 O 2.060109 2.293226 3.293207 2.330055 0.000000 21 C 3.230822 2.308943 3.230776 1.452364 1.452374 22 H 3.785797 3.034460 3.785736 2.076551 2.076540 23 H 3.958417 2.998453 3.958389 2.082846 2.082877 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861086 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 -0.703108 -0.770411 1.434436 2 6 0 -1.094111 -1.354840 0.101043 3 6 0 -1.094266 1.354846 0.100987 4 6 0 -0.703114 0.770559 1.434377 5 1 0 -1.421841 -1.142118 2.194469 6 1 0 0.288256 -1.160274 1.741317 7 1 0 -1.421731 1.142328 2.194488 8 1 0 0.288287 1.160471 1.741088 9 6 0 -2.023479 -0.703236 -0.702485 10 1 0 -2.618144 -1.248374 -1.428552 11 6 0 -2.023525 0.703099 -0.702523 12 1 0 -2.618209 1.248129 -1.428662 13 1 0 -0.934857 2.428675 0.008006 14 1 0 -0.934704 -2.428692 0.008241 15 6 0 0.628276 0.700437 -0.996242 16 1 0 0.367942 1.416606 -1.752247 17 6 0 0.628163 -0.700415 -0.996150 18 1 0 0.367941 -1.416538 -1.752259 19 8 0 1.697282 -1.165040 -0.198683 20 8 0 1.697363 1.165015 -0.198738 21 6 0 2.361462 -0.000028 0.358969 22 1 0 3.403327 -0.000057 0.011773 23 1 0 2.218790 -0.000019 1.447222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000775 1.0977944 1.0231543 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97185 -0.94750 1 1 C 1S 0.08108 0.32369 0.02499 -0.30785 -0.28372 2 1PX 0.01142 -0.03523 0.00482 -0.00650 -0.03093 3 1PY 0.01308 0.04997 -0.01503 -0.05626 -0.05013 4 1PZ -0.02366 -0.07933 -0.01047 -0.03812 -0.04064 5 2 C 1S 0.07568 0.34945 0.04555 -0.01413 0.04374 6 1PX 0.01825 -0.03886 0.01518 -0.02021 -0.12741 7 1PY 0.02592 0.10882 -0.00250 -0.00169 0.03213 8 1PZ 0.00111 0.00649 -0.00276 -0.13296 -0.13713 9 3 C 1S 0.07567 0.34944 -0.04560 -0.01420 0.04376 10 1PX 0.01825 -0.03885 -0.01516 -0.02022 -0.12741 11 1PY -0.02592 -0.10882 -0.00249 0.00168 -0.03215 12 1PZ 0.00111 0.00650 0.00276 -0.13295 -0.13715 13 4 C 1S 0.08108 0.32368 -0.02504 -0.30789 -0.28372 14 1PX 0.01142 -0.03523 -0.00481 -0.00650 -0.03093 15 1PY -0.01308 -0.04998 -0.01502 0.05623 0.05012 16 1PZ -0.02366 -0.07932 0.01048 -0.03811 -0.04065 17 5 H 1S 0.02515 0.12582 0.00896 -0.14067 -0.12413 18 6 H 1S 0.04718 0.11257 0.02050 -0.14374 -0.13431 19 7 H 1S 0.02515 0.12582 -0.00898 -0.14069 -0.12414 20 8 H 1S 0.04719 0.11256 -0.02052 -0.14375 -0.13431 21 9 C 1S 0.05036 0.35475 0.01499 0.14084 0.38465 22 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 23 1PY 0.00886 0.06370 -0.01133 0.03193 0.09505 24 1PZ 0.01353 0.07421 0.00400 -0.03794 -0.02307 25 10 H 1S 0.01265 0.10626 0.00632 0.06572 0.16453 26 11 C 1S 0.05036 0.35475 -0.01505 0.14081 0.38468 27 1PX 0.02395 0.08928 -0.00892 0.01438 -0.01172 28 1PY -0.00885 -0.06369 -0.01132 -0.03195 -0.09504 29 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02306 30 12 H 1S 0.01265 0.10626 -0.00634 0.06570 0.16454 31 13 H 1S 0.02719 0.11187 -0.02571 0.00008 -0.00056 32 14 H 1S 0.02719 0.11187 0.02570 0.00011 -0.00057 33 15 C 1S 0.29182 0.07908 -0.15746 0.36399 -0.22055 34 1PX 0.13048 -0.09778 -0.11555 -0.00272 -0.01708 35 1PY -0.07006 -0.01765 -0.11104 -0.07829 0.04170 36 1PZ 0.10479 -0.00692 -0.08466 -0.04911 0.00416 37 16 H 1S 0.07242 0.05048 -0.06544 0.16181 -0.08338 38 17 C 1S 0.29181 0.07912 0.15746 0.36400 -0.22055 39 1PX 0.13048 -0.09777 0.11556 -0.00270 -0.01710 40 1PY 0.07006 0.01763 -0.11104 0.07828 -0.04170 41 1PZ 0.10476 -0.00690 0.08466 -0.04913 0.00416 42 18 H 1S 0.07242 0.05050 0.06544 0.16182 -0.08338 43 19 O 1S 0.47129 -0.14684 0.62427 -0.04708 0.05199 44 1PX -0.05740 -0.03530 -0.05466 -0.16520 0.14869 45 1PY 0.21080 -0.05205 0.08859 -0.04779 0.05373 46 1PZ -0.03222 -0.00507 -0.03464 -0.15667 0.10288 47 20 O 1S 0.47133 -0.14694 -0.62422 -0.04709 0.05200 48 1PX -0.05741 -0.03528 0.05467 -0.16519 0.14868 49 1PY -0.21080 0.05207 0.08856 0.04779 -0.05373 50 1PZ -0.03222 -0.00506 0.03465 -0.15668 0.10289 51 21 C 1S 0.33187 -0.11909 0.00004 -0.34963 0.29615 52 1PX -0.15157 0.02325 -0.00002 -0.02437 0.03453 53 1PY 0.00001 -0.00002 -0.25060 0.00000 0.00000 54 1PZ -0.11790 0.04120 0.00000 -0.04428 0.00186 55 22 H 1S 0.10120 -0.04738 0.00001 -0.15742 0.14578 56 23 H 1S 0.10828 -0.02764 0.00001 -0.18249 0.12002 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23452 -0.02636 0.17094 -0.31604 -0.15478 2 1PX -0.02801 0.02640 -0.01191 -0.02754 -0.03888 3 1PY -0.13935 -0.00031 -0.09394 0.17134 -0.15152 4 1PZ -0.07889 -0.00224 0.00726 -0.03226 -0.19134 5 2 C 1S 0.45395 -0.02354 0.05755 0.06510 0.36562 6 1PX -0.03381 0.04073 -0.02491 -0.17617 0.02621 7 1PY -0.01883 0.00081 0.00323 0.00864 -0.13715 8 1PZ 0.00207 -0.01771 0.11100 -0.23803 -0.01593 9 3 C 1S -0.45395 -0.02355 -0.05760 -0.06515 0.36560 10 1PX 0.03380 0.04073 0.02488 0.17617 0.02624 11 1PY -0.01883 -0.00080 0.00321 0.00865 0.13716 12 1PZ -0.00205 -0.01770 -0.11098 0.23803 -0.01592 13 4 C 1S -0.23450 -0.02635 -0.17092 0.31605 -0.15475 14 1PX 0.02802 0.02641 0.01191 0.02754 -0.03889 15 1PY -0.13935 0.00032 -0.09395 0.17133 0.15152 16 1PZ 0.07891 -0.00225 -0.00722 0.03227 -0.19135 17 5 H 1S 0.11100 -0.02195 0.10081 -0.17611 -0.10278 18 6 H 1S 0.10599 0.00699 0.09155 -0.19324 -0.08799 19 7 H 1S -0.11099 -0.02195 -0.10079 0.17612 -0.10277 20 8 H 1S -0.10597 0.00700 -0.09154 0.19325 -0.08796 21 9 C 1S 0.23770 -0.07765 -0.00968 0.29744 -0.19332 22 1PX 0.07876 0.02542 -0.00872 0.01659 0.17511 23 1PY -0.16943 -0.01739 0.00560 -0.19920 -0.22351 24 1PZ 0.06391 -0.01097 0.02738 -0.01130 0.15040 25 10 H 1S 0.10907 -0.03512 -0.01375 0.19246 -0.13853 26 11 C 1S -0.23771 -0.07766 0.00972 -0.29739 -0.19336 27 1PX -0.07874 0.02542 0.00869 -0.01660 0.17509 28 1PY -0.16944 0.01739 0.00557 -0.19924 0.22350 29 1PZ -0.06390 -0.01097 -0.02739 0.01128 0.15039 30 12 H 1S -0.10907 -0.03512 0.01377 -0.19242 -0.13856 31 13 H 1S -0.21778 -0.00843 -0.01282 -0.01917 0.25249 32 14 H 1S 0.21778 -0.00843 0.01279 0.01914 0.25249 33 15 C 1S -0.08255 0.26143 0.33699 0.09351 -0.04193 34 1PX 0.05058 -0.11500 0.02722 0.02450 -0.06283 35 1PY -0.05900 -0.21538 0.22901 0.06336 0.08148 36 1PZ -0.00118 -0.11224 -0.03618 0.00896 0.03020 37 16 H 1S -0.07187 0.10568 0.25182 0.05400 0.01557 38 17 C 1S 0.08249 0.26144 -0.33696 -0.09351 -0.04198 39 1PX -0.05059 -0.11497 -0.02721 -0.02450 -0.06285 40 1PY -0.05903 0.21537 0.22902 0.06335 -0.08144 41 1PZ 0.00120 -0.11226 0.03616 -0.00897 0.03022 42 18 H 1S 0.07184 0.10569 -0.25180 -0.05399 0.01552 43 19 O 1S -0.09094 -0.37414 0.10977 0.04679 0.03744 44 1PX -0.05511 0.09076 0.28290 0.11637 0.01523 45 1PY -0.02226 0.16765 0.06253 0.02358 -0.03605 46 1PZ -0.02396 0.07006 0.24508 0.06969 0.03436 47 20 O 1S 0.09095 -0.37411 -0.10980 -0.04679 0.03743 48 1PX 0.05513 0.09076 -0.28289 -0.11636 0.01518 49 1PY -0.02227 -0.16766 0.06253 0.02359 0.03606 50 1PZ 0.02399 0.07008 -0.24510 -0.06969 0.03431 51 21 C 1S 0.00003 0.43116 0.00001 0.00000 0.04223 52 1PX 0.00001 0.09799 0.00000 0.00000 0.02503 53 1PY 0.06685 0.00001 -0.27617 -0.10144 -0.00003 54 1PZ 0.00000 0.08082 0.00001 0.00000 0.01773 55 22 H 1S 0.00001 0.23011 0.00001 0.00000 0.03095 56 23 H 1S 0.00002 0.23109 0.00001 0.00000 0.02119 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.03707 -0.02634 0.01676 -0.16836 0.00851 2 1PX 0.01444 0.23285 -0.02047 -0.00301 0.01540 3 1PY -0.03131 -0.06318 -0.14511 0.06474 0.02054 4 1PZ 0.12961 0.02848 0.14809 -0.17457 0.08611 5 2 C 1S -0.02670 -0.01465 0.05582 0.22116 -0.00926 6 1PX 0.01839 0.11319 -0.03104 0.13855 -0.00545 7 1PY -0.12926 -0.12154 -0.29056 -0.17468 -0.02460 8 1PZ -0.03990 -0.06275 0.01509 -0.00380 -0.08078 9 3 C 1S -0.02670 -0.01469 0.05586 -0.22114 -0.00942 10 1PX 0.01838 0.11315 -0.03102 -0.13855 -0.00544 11 1PY 0.12926 0.12154 0.29058 -0.17466 0.02453 12 1PZ -0.03991 -0.06277 0.01505 0.00382 -0.08083 13 4 C 1S 0.03707 -0.02632 0.01673 0.16837 0.00859 14 1PX 0.01444 0.23284 -0.02047 0.00303 0.01546 15 1PY 0.03131 0.06320 0.14511 0.06477 -0.02051 16 1PZ 0.12960 0.02850 0.14806 0.17459 0.08623 17 5 H 1S 0.07538 -0.08125 0.11861 -0.17284 0.03360 18 6 H 1S 0.05290 0.16719 0.04687 -0.12668 0.02196 19 7 H 1S 0.07538 -0.08121 0.11859 0.17286 0.03369 20 8 H 1S 0.05288 0.16721 0.04684 0.12668 0.02206 21 9 C 1S 0.01425 0.02934 0.03589 -0.23070 -0.01933 22 1PX -0.06884 -0.07036 -0.19176 0.12889 0.05213 23 1PY -0.06254 -0.03262 -0.19571 0.13118 -0.06944 24 1PZ -0.11713 -0.16557 -0.15873 0.10408 -0.04288 25 10 H 1S 0.10088 0.11982 0.21945 -0.25445 0.01375 26 11 C 1S 0.01426 0.02938 0.03585 0.23070 -0.01925 27 1PX -0.06884 -0.07038 -0.19175 -0.12891 0.05206 28 1PY 0.06253 0.03262 0.19566 0.13117 0.06949 29 1PZ -0.11714 -0.16559 -0.15873 -0.10410 -0.04299 30 12 H 1S 0.10089 0.11986 0.21941 0.25446 0.01389 31 13 H 1S 0.07858 0.08650 0.20888 -0.24495 0.01428 32 14 H 1S 0.07858 0.08652 0.20885 0.24497 0.01439 33 15 C 1S 0.07135 0.01613 -0.04089 -0.03968 0.02174 34 1PX -0.05315 -0.09270 0.14228 0.10811 -0.25467 35 1PY 0.25474 0.06637 -0.09474 -0.02867 -0.18042 36 1PZ -0.25140 0.13361 0.03159 0.05796 -0.20312 37 16 H 1S 0.26672 0.00224 -0.09420 -0.08640 0.07233 38 17 C 1S 0.07134 0.01614 -0.04091 0.03967 0.02159 39 1PX -0.05314 -0.09269 0.14230 -0.10804 -0.25452 40 1PY -0.25475 -0.06634 0.09472 -0.02869 0.18052 41 1PZ -0.25137 0.13364 0.03157 -0.05791 -0.20294 42 18 H 1S 0.26671 0.00221 -0.09419 0.08637 0.07208 43 19 O 1S 0.14363 -0.00054 -0.12566 -0.02639 0.15322 44 1PX 0.11165 -0.23591 0.02281 0.12733 0.31769 45 1PY -0.27360 -0.06622 0.21346 0.04267 -0.00408 46 1PZ -0.09823 0.21838 -0.10829 0.11785 0.29401 47 20 O 1S 0.14363 -0.00052 -0.12567 0.02633 0.15318 48 1PX 0.11171 -0.23591 0.02280 -0.12735 0.31786 49 1PY 0.27359 0.06626 -0.21349 0.04264 0.00400 50 1PZ -0.09821 0.21837 -0.10827 -0.11796 0.29417 51 21 C 1S 0.09886 0.01922 -0.03060 0.00002 -0.14284 52 1PX 0.32123 -0.22112 -0.05173 0.00005 -0.31599 53 1PY 0.00001 0.00001 0.00001 -0.15660 0.00012 54 1PZ 0.05323 0.41440 -0.23576 -0.00004 -0.15173 55 22 H 1S 0.23987 -0.20491 -0.00453 0.00005 -0.25922 56 23 H 1S 0.07025 0.30830 -0.16746 -0.00002 -0.15711 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.07160 0.02981 -0.00610 0.03420 0.00920 2 1PX -0.03921 0.37889 -0.19590 -0.19725 -0.07117 3 1PY 0.02612 0.00863 -0.26778 0.01269 0.07338 4 1PZ -0.10057 -0.20933 -0.22516 -0.13315 -0.00880 5 2 C 1S 0.11597 0.02139 0.01447 0.08574 0.00380 6 1PX -0.01805 0.20344 0.15326 -0.15800 -0.00610 7 1PY -0.06131 0.01628 -0.04527 0.38782 0.01144 8 1PZ 0.04908 0.02944 0.35746 0.06298 -0.01683 9 3 C 1S -0.11596 0.02141 0.01447 -0.08575 0.00384 10 1PX 0.01809 0.20346 0.15327 0.15796 -0.00619 11 1PY -0.06134 -0.01620 0.04530 0.38785 -0.01170 12 1PZ -0.04895 0.02942 0.35747 -0.06310 -0.01681 13 4 C 1S 0.07159 0.02977 -0.00610 -0.03422 0.00923 14 1PX 0.03924 0.37889 -0.19590 0.19720 -0.07126 15 1PY 0.02617 -0.00865 0.26776 0.01282 -0.07339 16 1PZ 0.10042 -0.20938 -0.22519 0.13329 -0.00887 17 5 H 1S -0.07035 -0.26059 0.04169 0.04032 0.01847 18 6 H 1S -0.08451 0.18898 -0.10310 -0.14745 -0.06231 19 7 H 1S 0.07029 -0.26061 0.04165 -0.04019 0.01848 20 8 H 1S 0.08449 0.18897 -0.10309 0.14746 -0.06238 21 9 C 1S -0.05170 0.00179 -0.00947 0.01730 -0.01886 22 1PX 0.03364 0.00222 -0.24120 0.18620 -0.03796 23 1PY 0.02476 0.11411 0.27990 0.02399 -0.16966 24 1PZ 0.07528 -0.12493 -0.07041 0.24704 -0.07118 25 10 H 1S -0.08440 0.01876 0.02539 -0.19949 0.10409 26 11 C 1S 0.05172 0.00177 -0.00945 -0.01730 -0.01885 27 1PX -0.03372 0.00224 -0.24120 -0.18611 -0.03784 28 1PY 0.02463 -0.11412 -0.27991 0.02394 0.16963 29 1PZ -0.07525 -0.12492 -0.07042 -0.24705 -0.07105 30 12 H 1S 0.08439 0.01874 0.02543 0.19945 0.10396 31 13 H 1S -0.09276 0.02013 0.03739 0.26622 -0.01294 32 14 H 1S 0.09275 0.02007 0.03741 -0.26621 -0.01276 33 15 C 1S 0.19174 -0.03207 0.03616 -0.03518 0.06866 34 1PX -0.17334 -0.05634 -0.03749 -0.02216 -0.08310 35 1PY 0.11853 -0.02005 -0.06593 -0.00354 -0.37830 36 1PZ -0.25288 0.04589 -0.06034 0.03286 0.18571 37 16 H 1S 0.31454 -0.03732 0.01931 -0.02171 -0.23005 38 17 C 1S -0.19176 -0.03203 0.03619 0.03522 0.06862 39 1PX 0.17354 -0.05638 -0.03748 0.02210 -0.08307 40 1PY 0.11837 0.02004 0.06592 -0.00330 0.37833 41 1PZ 0.25306 0.04586 -0.06038 -0.03267 0.18570 42 18 H 1S -0.31460 -0.03728 0.01936 0.02153 -0.23009 43 19 O 1S 0.08263 0.00327 0.04430 -0.01777 0.12842 44 1PX -0.27887 0.12103 0.04549 0.06770 -0.01418 45 1PY -0.12346 0.01066 -0.06043 0.07612 -0.29023 46 1PZ -0.16021 -0.06699 0.07987 -0.10104 0.06311 47 20 O 1S -0.08277 0.00328 0.04433 0.01784 0.12837 48 1PX 0.27862 0.12099 0.04545 -0.06776 -0.01417 49 1PY -0.12353 -0.01064 0.06048 0.07632 0.29011 50 1PZ 0.15998 -0.06702 0.07986 0.10105 0.06309 51 21 C 1S 0.00006 -0.04243 -0.00936 -0.00002 -0.06157 52 1PX 0.00014 0.16929 -0.03560 0.00015 0.35321 53 1PY 0.33309 -0.00004 -0.00003 -0.03271 0.00002 54 1PZ -0.00001 -0.31620 0.06647 0.00003 0.10011 55 22 H 1S 0.00012 0.16520 -0.04646 0.00010 0.20862 56 23 H 1S 0.00002 -0.24260 0.03330 -0.00001 -0.00029 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.07685 -0.00370 0.01635 0.00299 -0.02703 2 1PX 0.10266 0.10193 0.21850 0.19446 -0.21473 3 1PY -0.35711 0.00639 0.01107 -0.07754 0.01847 4 1PZ 0.27605 -0.05679 -0.11463 -0.09567 0.33317 5 2 C 1S -0.01075 0.00471 0.01377 0.01674 -0.03818 6 1PX -0.03080 0.05488 0.08404 -0.21093 -0.15270 7 1PY -0.07762 0.05129 0.21808 0.03130 -0.11173 8 1PZ -0.09084 -0.01559 -0.06886 0.11263 -0.19969 9 3 C 1S -0.01071 -0.00472 -0.01376 0.01672 0.03819 10 1PX -0.03083 -0.05487 -0.08390 -0.21092 0.15277 11 1PY 0.07742 0.05134 0.21809 -0.03114 -0.11164 12 1PZ -0.09085 0.01549 0.06880 0.11259 0.19962 13 4 C 1S -0.07684 0.00364 -0.01634 0.00299 0.02703 14 1PX 0.10262 -0.10191 -0.21864 0.19437 0.21471 15 1PY 0.35713 0.00665 0.01100 0.07754 0.01838 16 1PZ 0.27593 0.05705 0.11467 -0.09554 -0.33315 17 5 H 1S 0.14186 -0.08126 -0.16232 -0.13146 0.28051 18 6 H 1S 0.17759 0.06035 0.14733 0.14004 -0.08585 19 7 H 1S 0.14186 0.08142 0.16240 -0.13133 -0.28051 20 8 H 1S 0.17753 -0.06026 -0.14746 0.14001 0.08586 21 9 C 1S 0.04983 0.01918 0.03625 0.03287 -0.03488 22 1PX 0.14910 0.00550 0.09592 -0.12825 0.11431 23 1PY 0.27625 -0.00573 0.00191 -0.13897 0.00589 24 1PZ 0.14274 -0.02207 0.01910 0.20987 0.11045 25 10 H 1S -0.21416 0.02195 -0.03015 0.02045 -0.14132 26 11 C 1S 0.04984 -0.01914 -0.03628 0.03284 0.03488 27 1PX 0.14921 -0.00538 -0.09586 -0.12833 -0.11422 28 1PY -0.27624 -0.00593 0.00183 0.13897 0.00581 29 1PZ 0.14286 0.02214 -0.01926 0.20980 -0.11054 30 12 H 1S -0.21424 -0.02210 0.03016 0.02048 0.14129 31 13 H 1S 0.05413 0.03198 0.14367 -0.05209 -0.06756 32 14 H 1S 0.05426 -0.03193 -0.14365 -0.05219 0.06763 33 15 C 1S 0.01092 -0.07848 0.00360 -0.01106 -0.01932 34 1PX 0.00335 -0.06752 0.17471 0.23585 0.05473 35 1PY -0.12819 0.02943 -0.03150 -0.18109 -0.01858 36 1PZ 0.04976 -0.19008 -0.06360 -0.23237 -0.04648 37 16 H 1S -0.08651 0.08716 -0.01578 -0.03594 -0.01341 38 17 C 1S 0.01083 0.07851 -0.00357 -0.01109 0.01932 39 1PX 0.00329 0.06747 -0.17485 0.23581 -0.05466 40 1PY 0.12817 0.02956 -0.03155 0.18104 -0.01850 41 1PZ 0.04963 0.19020 0.06371 -0.23232 0.04645 42 18 H 1S -0.08646 -0.08726 0.01577 -0.03591 0.01335 43 19 O 1S 0.02847 -0.18109 0.07009 0.03584 0.00047 44 1PX 0.00020 -0.24863 -0.19519 0.15011 -0.21359 45 1PY -0.07272 0.52850 -0.27049 -0.08536 -0.00778 46 1PZ -0.00815 0.11966 0.37902 -0.16065 0.27534 47 20 O 1S 0.02831 0.18111 -0.07009 0.03584 -0.00046 48 1PX 0.00005 0.24864 0.19516 0.15031 0.21366 49 1PY 0.07224 0.52855 -0.27054 0.08532 -0.00778 50 1PZ -0.00811 -0.11965 -0.37893 -0.16088 -0.27541 51 21 C 1S -0.03248 -0.00001 0.00000 -0.04675 -0.00001 52 1PX 0.11597 0.00007 0.00000 -0.07388 -0.00001 53 1PY 0.00010 -0.21960 0.07721 0.00001 -0.00725 54 1PZ -0.00498 -0.00003 -0.00004 0.24117 0.00005 55 22 H 1S 0.07132 0.00006 0.00002 -0.15807 -0.00003 56 23 H 1S -0.01919 -0.00004 -0.00004 0.20764 0.00004 26 27 28 29 30 O O O O O Eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30190 1 1 C 1S 0.00807 0.01465 -0.01373 0.02605 0.02736 2 1PX 0.32678 -0.01972 0.07666 -0.12535 -0.00617 3 1PY 0.01032 0.38218 0.14734 0.01174 0.00331 4 1PZ 0.20210 0.03904 0.03462 0.04599 -0.06224 5 2 C 1S 0.00360 0.02605 -0.03119 0.05271 0.01086 6 1PX -0.09075 0.07447 -0.17469 0.41417 -0.05018 7 1PY -0.00825 -0.27525 -0.13432 0.14890 -0.02062 8 1PZ -0.29384 -0.06804 0.05937 -0.25757 0.04332 9 3 C 1S -0.00359 0.02604 -0.03117 -0.05272 0.01065 10 1PX 0.09069 0.07447 -0.17471 -0.41402 -0.05174 11 1PY -0.00827 0.27526 0.13434 0.14884 0.02120 12 1PZ 0.29388 -0.06810 0.05942 0.25741 0.04429 13 4 C 1S -0.00807 0.01464 -0.01373 -0.02615 0.02725 14 1PX -0.32676 -0.01983 0.07672 0.12538 -0.00573 15 1PY 0.01036 -0.38218 -0.14733 0.01175 -0.00328 16 1PZ -0.20210 0.03914 0.03457 -0.04576 -0.06238 17 5 H 1S -0.05959 -0.06500 -0.07328 0.13462 -0.02426 18 6 H 1S 0.27553 -0.10658 0.02087 -0.09892 0.00315 19 7 H 1S 0.05954 -0.06491 -0.07333 -0.13453 -0.02475 20 8 H 1S -0.27548 -0.10665 0.02091 0.09893 0.00352 21 9 C 1S -0.00168 -0.00100 0.02780 -0.00682 0.00552 22 1PX 0.20924 0.01062 -0.31975 0.19305 0.24342 23 1PY -0.00617 0.28806 0.03894 0.04060 0.02313 24 1PZ 0.14601 -0.02162 0.34859 -0.26042 -0.20021 25 10 H 1S -0.18278 -0.11886 -0.04915 0.04892 -0.01163 26 11 C 1S 0.00168 -0.00101 0.02780 0.00680 0.00554 27 1PX -0.20926 0.01066 -0.31981 -0.19399 0.24265 28 1PY -0.00613 -0.28807 -0.03894 0.04067 -0.02297 29 1PZ -0.14597 -0.02162 0.34858 0.26116 -0.19920 30 12 H 1S 0.18281 -0.11886 -0.04912 -0.04888 -0.01181 31 13 H 1S -0.01705 0.26598 0.07856 0.03206 0.01833 32 14 H 1S 0.01699 0.26598 0.07855 -0.03213 0.01821 33 15 C 1S 0.03267 -0.02035 0.04820 -0.00234 -0.06838 34 1PX -0.06042 0.09810 -0.06347 0.12941 0.33627 35 1PY 0.03047 -0.11264 0.04023 0.01506 -0.09814 36 1PZ 0.00813 -0.05165 0.00322 -0.16735 -0.30452 37 16 H 1S 0.04388 -0.06272 0.06763 0.09646 0.01259 38 17 C 1S -0.03267 -0.02038 0.04822 0.00261 -0.06845 39 1PX 0.06041 0.09815 -0.06348 -0.13063 0.33579 40 1PY 0.03046 0.11264 -0.04024 0.01473 0.09814 41 1PZ -0.00811 -0.05167 0.00320 0.16846 -0.30387 42 18 H 1S -0.04388 -0.06273 0.06766 -0.09655 0.01226 43 19 O 1S -0.00472 0.01625 -0.00315 0.00602 0.00174 44 1PX 0.13245 0.10051 -0.18316 0.10362 -0.23866 45 1PY 0.03937 -0.03583 -0.00336 -0.00164 -0.01283 46 1PZ -0.22879 -0.12382 0.28276 -0.12231 0.30117 47 20 O 1S 0.00472 0.01627 -0.00315 -0.00602 0.00172 48 1PX -0.13248 0.10043 -0.18310 -0.10266 -0.23905 49 1PY 0.03938 0.03586 0.00336 -0.00167 0.01287 50 1PZ 0.22878 -0.12368 0.28263 0.12113 0.30162 51 21 C 1S 0.00000 -0.01466 0.00327 0.00004 -0.02336 52 1PX 0.00001 -0.04335 0.09899 -0.00019 0.09255 53 1PY 0.01704 0.00000 -0.00001 0.00796 0.00001 54 1PZ -0.00001 0.14756 -0.17303 0.00009 -0.04134 55 22 H 1S 0.00001 -0.09697 0.16401 -0.00027 0.13195 56 23 H 1S 0.00000 0.12830 -0.19053 0.00025 -0.12305 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 1 1 C 1S 0.02886 -0.02129 0.00256 0.00748 0.00622 2 1PX -0.01687 -0.01449 0.01597 0.00830 0.00962 3 1PY -0.02890 -0.02192 0.00744 -0.00518 0.08131 4 1PZ -0.06285 0.03192 0.01851 0.00201 0.03775 5 2 C 1S 0.01131 0.08554 0.00783 0.00913 0.06427 6 1PX 0.00708 0.46492 0.03572 0.02504 0.33843 7 1PY 0.00601 0.16422 0.01004 0.00575 0.12357 8 1PZ -0.02133 -0.29579 -0.01345 -0.01311 -0.18232 9 3 C 1S -0.01206 0.08540 -0.00783 0.00913 -0.06422 10 1PX -0.01116 0.46491 -0.03576 0.02507 -0.33834 11 1PY 0.00745 -0.16419 0.01005 -0.00576 0.12354 12 1PZ 0.02392 -0.29560 0.01347 -0.01313 0.18226 13 4 C 1S -0.02866 -0.02155 -0.00256 0.00748 -0.00623 14 1PX 0.01701 -0.01434 -0.01597 0.00830 -0.00962 15 1PY -0.02908 0.02166 0.00743 0.00517 0.08130 16 1PZ 0.06254 0.03247 -0.01851 0.00201 -0.03775 17 5 H 1S -0.01131 0.08939 0.00337 -0.00193 0.06962 18 6 H 1S -0.00475 -0.03920 -0.00509 -0.00523 -0.02795 19 7 H 1S 0.01053 0.08950 -0.00338 -0.00192 -0.06960 20 8 H 1S 0.00509 -0.03917 0.00510 -0.00523 0.02795 21 9 C 1S -0.00948 -0.00188 -0.00058 -0.00891 0.03851 22 1PX 0.29827 -0.20651 -0.10870 -0.02408 -0.31763 23 1PY 0.01263 -0.04187 0.00401 0.00090 -0.00244 24 1PZ -0.26600 0.19335 0.08892 0.01221 0.31255 25 10 H 1S 0.00541 0.03715 0.00099 0.00224 0.00832 26 11 C 1S 0.00950 -0.00178 0.00058 -0.00890 -0.03850 27 1PX -0.29642 -0.20921 0.10871 -0.02409 0.31763 28 1PY 0.01225 0.04198 0.00401 -0.00090 -0.00243 29 1PZ 0.26426 0.19574 -0.08893 0.01223 -0.31251 30 12 H 1S -0.00574 0.03710 -0.00099 0.00224 -0.00831 31 13 H 1S -0.00995 -0.01216 -0.00010 -0.00023 -0.02690 32 14 H 1S 0.01007 -0.01209 0.00011 -0.00023 0.02688 33 15 C 1S 0.14039 -0.03541 0.06169 -0.14435 0.06307 34 1PX -0.31094 0.19888 0.31343 -0.23748 -0.26489 35 1PY 0.11519 -0.02743 0.14000 -0.08397 0.03811 36 1PZ 0.38483 -0.12536 0.09160 -0.18435 0.18816 37 16 H 1S -0.09960 -0.03854 -0.08550 0.01405 -0.01663 38 17 C 1S -0.14013 -0.03670 -0.06165 -0.14433 -0.06312 39 1PX 0.30914 0.20156 -0.31341 -0.23760 0.26495 40 1PY 0.11492 0.02841 0.14000 0.08400 0.03810 41 1PZ -0.38366 -0.12871 -0.09159 -0.18433 -0.18818 42 18 H 1S 0.09998 -0.03766 0.08547 0.01404 0.01666 43 19 O 1S 0.05057 -0.01086 0.19322 0.16565 -0.01845 44 1PX -0.11894 -0.00039 0.03130 -0.12046 -0.04344 45 1PY 0.08189 -0.01315 0.30100 0.40808 -0.02589 46 1PZ 0.10287 0.07398 0.01358 -0.07674 0.05653 47 20 O 1S -0.05047 -0.01132 -0.19324 0.16561 0.01847 48 1PX 0.11896 0.00063 -0.03128 -0.12049 0.04347 49 1PY 0.08175 0.01391 0.30109 -0.40801 -0.02597 50 1PZ -0.10355 0.07310 -0.01358 -0.07673 -0.05650 51 21 C 1S 0.00005 -0.01097 0.00004 -0.32598 -0.00004 52 1PX -0.00003 0.00954 -0.00003 0.35102 0.00005 53 1PY 0.16377 0.00075 0.65035 0.00005 -0.04098 54 1PZ -0.00008 0.01919 -0.00004 0.29222 0.00004 55 22 H 1S -0.00003 0.00630 0.00000 0.09260 0.00000 56 23 H 1S 0.00011 -0.02481 -0.00002 0.08410 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 1 1 C 1S 0.00011 0.14773 -0.13343 0.01457 -0.01618 2 1PX 0.00533 0.02832 0.10863 -0.00317 0.00088 3 1PY 0.00056 0.60261 0.09775 0.00717 -0.01901 4 1PZ 0.00448 0.10812 0.40905 -0.01343 0.01148 5 2 C 1S -0.00418 0.07540 0.17605 -0.00234 0.00745 6 1PX -0.02843 -0.05752 0.15631 0.00847 -0.00459 7 1PY -0.00639 0.13094 0.13340 0.00881 0.00540 8 1PZ 0.01759 0.15168 0.39508 -0.02088 0.00648 9 3 C 1S -0.00417 -0.07540 0.17603 0.00236 -0.00746 10 1PX -0.02839 0.05751 0.15631 -0.00848 0.00462 11 1PY 0.00637 0.13092 -0.13334 0.00882 0.00537 12 1PZ 0.01756 -0.15168 0.39502 0.02091 -0.00648 13 4 C 1S 0.00012 -0.14774 -0.13337 -0.01458 0.01617 14 1PX 0.00533 -0.02834 0.10867 0.00318 -0.00088 15 1PY -0.00057 0.60260 -0.09776 0.00716 -0.01901 16 1PZ 0.00447 -0.10815 0.40898 0.01346 -0.01147 17 5 H 1S -0.00262 0.03864 -0.11099 0.00020 -0.00325 18 6 H 1S -0.00277 0.06792 -0.10962 -0.00048 0.00335 19 7 H 1S -0.00261 -0.03864 -0.11100 -0.00022 0.00325 20 8 H 1S -0.00277 -0.06791 -0.10960 0.00048 -0.00335 21 9 C 1S 0.00537 -0.00983 -0.00042 0.00022 0.00457 22 1PX 0.01872 0.02551 0.10639 -0.02160 -0.01261 23 1PY 0.00260 0.12896 -0.01435 0.01567 0.02384 24 1PZ -0.01338 -0.06660 0.06649 0.00847 0.00406 25 10 H 1S -0.00348 0.06589 0.14794 -0.00090 0.00664 26 11 C 1S 0.00538 0.00983 -0.00043 -0.00023 -0.00457 27 1PX 0.01869 -0.02552 0.10635 0.02160 0.01261 28 1PY -0.00260 0.12897 0.01434 0.01567 0.02385 29 1PZ -0.01335 0.06660 0.06651 -0.00847 -0.00404 30 12 H 1S -0.00348 -0.06589 0.14794 0.00090 -0.00662 31 13 H 1S -0.00470 -0.14436 0.00277 -0.00080 -0.01743 32 14 H 1S -0.00470 0.14436 0.00277 0.00078 0.01747 33 15 C 1S 0.13381 -0.00736 0.00389 0.41095 -0.29489 34 1PX 0.25379 0.00718 0.00309 0.27590 0.17503 35 1PY 0.11317 0.00825 0.00497 -0.13028 0.48630 36 1PZ 0.25969 -0.00856 -0.01795 0.14445 0.20253 37 16 H 1S 0.13066 -0.00641 -0.01165 -0.10771 0.13446 38 17 C 1S 0.13383 0.00736 0.00390 -0.41089 0.29485 39 1PX 0.25373 -0.00717 0.00312 -0.27596 -0.17493 40 1PY -0.11315 0.00825 -0.00497 -0.13032 0.48636 41 1PZ 0.25971 0.00857 -0.01794 -0.14441 -0.20259 42 18 H 1S 0.13066 0.00641 -0.01164 0.10765 -0.13440 43 19 O 1S -0.02540 0.00023 0.00244 0.02541 0.02591 44 1PX 0.32084 0.00211 -0.00717 -0.28743 -0.16779 45 1PY 0.14888 -0.00095 -0.00007 0.02098 -0.09288 46 1PZ 0.23273 -0.00211 0.00147 -0.23105 -0.11918 47 20 O 1S -0.02542 -0.00023 0.00244 -0.02542 -0.02592 48 1PX 0.32082 -0.00211 -0.00719 0.28744 0.16776 49 1PY -0.14887 -0.00095 0.00007 0.02097 -0.09287 50 1PZ 0.23276 0.00211 0.00145 0.23107 0.11919 51 21 C 1S -0.25700 0.00000 0.03045 -0.00001 0.00000 52 1PX 0.34783 0.00000 0.00258 -0.00001 -0.00003 53 1PY 0.00001 0.00208 0.00001 -0.36510 -0.25738 54 1PZ 0.27881 0.00000 0.02425 0.00000 0.00000 55 22 H 1S -0.08987 0.00000 -0.01692 0.00000 0.00002 56 23 H 1S -0.06634 0.00000 -0.03550 0.00001 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 1 1 C 1S -0.05754 0.27265 -0.03012 0.01626 -0.05817 2 1PX -0.09059 -0.09631 -0.06508 0.05160 -0.14002 3 1PY 0.03128 0.15983 -0.14991 -0.00951 0.02732 4 1PZ 0.03425 -0.41107 -0.08434 -0.01294 0.14296 5 2 C 1S 0.03138 -0.17597 0.02105 -0.01072 0.30876 6 1PX 0.00450 -0.11500 -0.19573 -0.00412 -0.18061 7 1PY 0.03638 -0.13560 0.15534 -0.01690 0.21206 8 1PZ 0.01754 -0.32008 -0.19978 0.00332 -0.11325 9 3 C 1S 0.03127 0.17597 -0.02092 -0.01073 0.30874 10 1PX 0.00444 0.11507 0.19566 -0.00412 -0.18059 11 1PY -0.03631 -0.13556 0.15529 0.01692 -0.21216 12 1PZ 0.01736 0.32018 0.19974 0.00331 -0.11322 13 4 C 1S -0.05738 -0.27269 0.03009 0.01628 -0.05822 14 1PX -0.09063 0.09638 0.06509 0.05159 -0.13999 15 1PY -0.03137 0.15984 -0.14991 0.00950 -0.02723 16 1PZ 0.03404 0.41109 0.08441 -0.01297 0.14302 17 5 H 1S -0.04353 0.07212 -0.01844 0.03374 -0.15626 18 6 H 1S 0.09996 0.05177 0.06769 -0.05455 0.17878 19 7 H 1S -0.04349 -0.07210 0.01841 0.03374 -0.15626 20 8 H 1S 0.09998 -0.05180 -0.06767 -0.05454 0.17878 21 9 C 1S -0.02206 -0.08069 0.09320 0.01056 -0.16814 22 1PX -0.00862 -0.09438 -0.14026 0.00812 -0.26114 23 1PY 0.01276 -0.13675 0.53665 -0.00545 0.11073 24 1PZ -0.01061 -0.03753 -0.07874 0.00405 -0.25807 25 10 H 1S 0.01499 -0.10614 0.07524 -0.00473 -0.13725 26 11 C 1S -0.02210 0.08069 -0.09326 0.01055 -0.16804 27 1PX -0.00867 0.09445 0.14012 0.00812 -0.26111 28 1PY -0.01270 -0.13674 0.53662 0.00549 -0.11098 29 1PZ -0.01063 0.03760 0.07862 0.00405 -0.25806 30 12 H 1S 0.01494 0.10621 -0.07528 -0.00475 -0.13722 31 13 H 1S 0.01038 -0.00197 -0.16734 -0.00731 -0.02032 32 14 H 1S 0.01036 0.00198 0.16733 -0.00730 -0.02042 33 15 C 1S 0.00511 -0.02528 0.00155 0.00374 0.02888 34 1PX 0.04781 0.01224 -0.01990 0.00602 0.00730 35 1PY 0.01031 0.02854 -0.01492 0.00471 0.02632 36 1PZ 0.04071 -0.01970 -0.01710 0.02318 -0.03451 37 16 H 1S 0.03386 0.00189 -0.00467 0.01219 -0.05925 38 17 C 1S 0.00509 0.02529 -0.00153 0.00372 0.02891 39 1PX 0.04784 -0.01220 0.01991 0.00603 0.00732 40 1PY -0.01033 0.02854 -0.01494 -0.00474 -0.02630 41 1PZ 0.04071 0.01973 0.01709 0.02319 -0.03455 42 18 H 1S 0.03388 -0.00187 0.00465 0.01220 -0.05928 43 19 O 1S -0.03143 -0.00024 -0.00371 -0.00743 0.00261 44 1PX 0.04991 0.00674 0.01448 0.06626 0.00180 45 1PY -0.00663 -0.00506 0.00133 -0.00129 0.00426 46 1PZ 0.05713 -0.00274 0.00994 -0.04645 -0.00232 47 20 O 1S -0.03143 0.00022 0.00371 -0.00743 0.00261 48 1PX 0.04989 -0.00671 -0.01448 0.06626 0.00180 49 1PY 0.00664 -0.00505 0.00133 0.00128 -0.00426 50 1PZ 0.05712 0.00277 -0.00993 -0.04645 -0.00232 51 21 C 1S -0.48805 -0.00014 0.00001 -0.11364 0.05437 52 1PX -0.20093 -0.00007 0.00001 -0.47988 -0.00349 53 1PY 0.00002 0.00185 0.01685 0.00001 0.00000 54 1PZ -0.33571 -0.00009 -0.00001 0.44873 0.08359 55 22 H 1S 0.40701 0.00013 -0.00002 0.61677 -0.00834 56 23 H 1S 0.60032 0.00017 0.00000 -0.37980 -0.12476 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.06152 -0.02223 -0.00190 -0.08798 -0.12989 2 1PX 0.38356 -0.04426 -0.01779 -0.08842 0.04491 3 1PY 0.03417 0.00034 0.01900 0.01885 0.04124 4 1PZ -0.05096 0.01765 0.00391 0.06447 -0.09304 5 2 C 1S 0.17503 -0.02302 0.06703 0.33512 -0.16748 6 1PX -0.11654 -0.00412 -0.02396 -0.12704 -0.11206 7 1PY 0.05905 0.10411 -0.02179 -0.00560 0.31632 8 1PZ -0.00172 -0.01718 -0.02748 -0.12874 -0.00111 9 3 C 1S 0.17504 -0.02299 -0.06704 -0.33512 -0.16755 10 1PX -0.11656 -0.00413 0.02394 0.12706 -0.11204 11 1PY -0.05906 -0.10409 -0.02189 -0.00543 -0.31627 12 1PZ -0.00176 -0.01716 0.02748 0.12878 -0.00103 13 4 C 1S -0.06150 -0.02223 0.00188 0.08803 -0.12986 14 1PX 0.38356 -0.04428 0.01782 0.08843 0.04504 15 1PY -0.03416 -0.00036 0.01900 0.01887 -0.04125 16 1PZ -0.05105 0.01767 -0.00390 -0.06448 -0.09311 17 5 H 1S 0.35509 -0.02564 -0.00712 -0.03094 0.17565 18 6 H 1S -0.30653 0.05258 0.02901 0.14673 0.08192 19 7 H 1S 0.35510 -0.02566 0.00715 0.03091 0.17576 20 8 H 1S -0.30655 0.05261 -0.02903 -0.14679 0.08180 21 9 C 1S -0.04252 -0.04743 -0.05178 -0.41136 -0.17393 22 1PX -0.12527 -0.01528 -0.02699 -0.12981 0.04903 23 1PY 0.03198 0.02176 0.00569 -0.04708 0.09445 24 1PZ -0.14397 0.00547 -0.02691 -0.08501 0.05058 25 10 H 1S -0.11817 0.03726 0.01896 0.18669 0.22846 26 11 C 1S -0.04253 -0.04746 0.05173 0.41142 -0.17381 27 1PX -0.12528 -0.01528 0.02697 0.12985 0.04909 28 1PY -0.03205 -0.02176 0.00567 -0.04703 -0.09451 29 1PZ -0.14400 0.00545 0.02692 0.08505 0.05062 30 12 H 1S -0.11816 0.03727 -0.01893 -0.18671 0.22844 31 13 H 1S -0.06440 0.10233 0.05971 0.25942 0.41766 32 14 H 1S -0.06440 0.10236 -0.05962 -0.25956 0.41764 33 15 C 1S -0.03056 -0.29935 -0.11920 0.02610 0.05789 34 1PX 0.01382 0.04556 0.09094 -0.03657 -0.01150 35 1PY -0.02692 -0.27533 -0.34103 0.06161 0.06121 36 1PZ 0.01908 0.18575 0.31134 -0.03638 -0.03985 37 16 H 1S 0.05932 0.50078 0.49282 -0.08524 -0.10782 38 17 C 1S -0.03058 -0.29955 0.11884 -0.02609 0.05787 39 1PX 0.01383 0.04560 -0.09087 0.03657 -0.01147 40 1PY 0.02698 0.27564 -0.34071 0.06161 -0.06122 41 1PZ 0.01913 0.18616 -0.31113 0.03637 -0.03985 42 18 H 1S 0.05941 0.50137 -0.49223 0.08523 -0.10780 43 19 O 1S -0.00320 -0.00214 0.02447 -0.00471 0.00109 44 1PX -0.01073 -0.05550 -0.00732 -0.00393 0.01492 45 1PY -0.01182 -0.04693 0.05370 -0.01102 0.01362 46 1PZ 0.01086 -0.06297 0.02681 -0.00334 0.00599 47 20 O 1S -0.00320 -0.00211 -0.02448 0.00471 0.00109 48 1PX -0.01073 -0.05550 0.00726 0.00393 0.01491 49 1PY 0.01181 0.04688 0.05376 -0.01102 -0.01362 50 1PZ 0.01087 -0.06292 -0.02688 0.00334 0.00598 51 21 C 1S -0.04660 0.07708 0.00004 0.00000 0.00081 52 1PX 0.00428 -0.02595 -0.00002 0.00000 0.01177 53 1PY -0.00001 -0.00003 0.05827 -0.01136 0.00000 54 1PZ -0.09261 -0.00556 -0.00002 -0.00001 0.02574 55 22 H 1S 0.00036 -0.02401 -0.00001 0.00000 -0.00366 56 23 H 1S 0.13174 -0.04748 -0.00001 0.00001 -0.03071 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 1 1 C 1S -0.07008 -0.17829 0.07959 -0.34690 -0.20277 2 1PX 0.43292 -0.02842 0.05007 -0.12575 0.04763 3 1PY 0.01644 0.11685 -0.09673 0.06368 -0.05404 4 1PZ -0.14261 -0.10107 -0.01071 -0.21320 -0.00601 5 2 C 1S 0.09357 0.18462 -0.18505 -0.09364 0.00780 6 1PX -0.07724 -0.02562 -0.05275 0.08336 -0.07874 7 1PY -0.05226 -0.20413 0.20871 -0.04573 0.32539 8 1PZ -0.00139 -0.03750 -0.03990 0.08574 0.03256 9 3 C 1S -0.09364 0.18453 0.18514 0.09366 -0.00777 10 1PX 0.07720 -0.02563 0.05276 -0.08330 0.07863 11 1PY -0.05236 0.20403 0.20881 -0.04573 0.32543 12 1PZ 0.00139 -0.03756 0.03987 -0.08565 -0.03275 13 4 C 1S 0.07007 -0.17829 -0.07972 0.34671 0.20305 14 1PX -0.43287 -0.02848 -0.05010 0.12572 -0.04758 15 1PY 0.01645 -0.11683 -0.09681 0.06359 -0.05388 16 1PZ 0.14264 -0.10108 0.01068 0.21313 0.00609 17 5 H 1S 0.40623 0.17552 -0.04254 0.27855 0.13868 18 6 H 1S -0.28219 0.19455 -0.11900 0.37986 0.07831 19 7 H 1S -0.40619 0.17550 0.04264 -0.27841 -0.13888 20 8 H 1S 0.28218 0.19458 0.11913 -0.37966 -0.07857 21 9 C 1S -0.04176 -0.20576 -0.31086 0.03040 -0.08657 22 1PX -0.00136 0.08884 0.15966 0.15230 -0.20051 23 1PY 0.09057 0.18004 -0.10867 0.02335 -0.25328 24 1PZ -0.01826 0.10942 0.19190 0.14810 -0.24501 25 10 H 1S 0.06351 0.32999 0.35437 0.14229 -0.27476 26 11 C 1S 0.04174 -0.20592 0.31079 -0.03032 0.08642 27 1PX 0.00136 0.08893 -0.15962 -0.15231 0.20054 28 1PY 0.09056 -0.17997 -0.10876 0.02339 -0.25338 29 1PZ 0.01826 0.10955 -0.19187 -0.14814 0.24509 30 12 H 1S -0.06348 0.33018 -0.35426 -0.14239 0.27495 31 13 H 1S 0.10297 -0.30083 -0.29263 -0.01152 -0.25920 32 14 H 1S -0.10283 -0.30096 0.29248 0.01148 0.25916 33 15 C 1S -0.00291 -0.01428 -0.00691 0.00474 0.00406 34 1PX 0.00101 0.00287 0.01419 0.01212 0.00099 35 1PY -0.00076 -0.01271 -0.02187 -0.00369 -0.01158 36 1PZ -0.00157 0.00164 0.00439 0.00306 0.00903 37 16 H 1S -0.00179 0.01985 0.02897 0.00348 0.00983 38 17 C 1S 0.00293 -0.01427 0.00689 -0.00475 -0.00406 39 1PX -0.00101 0.00288 -0.01419 -0.01212 -0.00098 40 1PY -0.00079 0.01272 -0.02186 -0.00368 -0.01158 41 1PZ 0.00155 0.00164 -0.00438 -0.00306 -0.00903 42 18 H 1S 0.00174 0.01985 -0.02895 -0.00347 -0.00983 43 19 O 1S 0.00009 0.00125 0.00094 0.00095 0.00030 44 1PX -0.00271 -0.00202 0.00144 0.00702 0.00113 45 1PY -0.00379 -0.00067 0.00269 0.00712 0.00350 46 1PZ 0.00369 -0.00978 0.00165 -0.01180 -0.00204 47 20 O 1S -0.00009 0.00125 -0.00094 -0.00095 -0.00030 48 1PX 0.00272 -0.00202 -0.00144 -0.00702 -0.00114 49 1PY -0.00380 0.00067 0.00269 0.00712 0.00350 50 1PZ -0.00369 -0.00978 -0.00166 0.01180 0.00205 51 21 C 1S 0.00000 0.02494 0.00001 0.00001 -0.00001 52 1PX 0.00000 0.00726 0.00000 0.00000 -0.00001 53 1PY -0.00717 0.00000 0.00113 0.01216 0.00394 54 1PZ 0.00000 0.02458 0.00001 0.00002 -0.00002 55 22 H 1S 0.00000 -0.01281 0.00000 0.00000 0.00001 56 23 H 1S 0.00001 -0.05196 -0.00001 -0.00003 0.00003 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.31628 2 1PX 0.06468 3 1PY -0.18800 4 1PZ 0.08946 5 2 C 1S 0.02699 6 1PX -0.12048 7 1PY -0.00270 8 1PZ -0.17843 9 3 C 1S 0.02709 10 1PX -0.12060 11 1PY 0.00241 12 1PZ -0.17846 13 4 C 1S 0.31629 14 1PX 0.06479 15 1PY 0.18808 16 1PZ 0.08953 17 5 H 1S -0.23669 18 6 H 1S -0.30359 19 7 H 1S -0.23672 20 8 H 1S -0.30370 21 9 C 1S -0.21731 22 1PX 0.02932 23 1PY 0.17151 24 1PZ 0.07006 25 10 H 1S 0.26510 26 11 C 1S -0.21738 27 1PX 0.02906 28 1PY -0.17130 29 1PZ 0.06976 30 12 H 1S 0.26476 31 13 H 1S -0.01460 32 14 H 1S -0.01476 33 15 C 1S 0.00728 34 1PX 0.00837 35 1PY 0.00432 36 1PZ 0.00741 37 16 H 1S -0.00404 38 17 C 1S 0.00728 39 1PX 0.00837 40 1PY -0.00431 41 1PZ 0.00742 42 18 H 1S -0.00403 43 19 O 1S -0.00268 44 1PX -0.00288 45 1PY -0.00667 46 1PZ 0.01518 47 20 O 1S -0.00268 48 1PX -0.00289 49 1PY 0.00667 50 1PZ 0.01518 51 21 C 1S -0.02694 52 1PX -0.01302 53 1PY 0.00000 54 1PZ -0.03739 55 22 H 1S 0.01444 56 23 H 1S 0.07141 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08578 2 1PX 0.01597 1.14045 3 1PY -0.02325 -0.01134 0.99972 4 1PZ 0.04286 -0.02554 -0.02742 1.03230 5 2 C 1S 0.22988 -0.11857 -0.15993 -0.44244 1.12205 6 1PX 0.12797 0.06888 -0.05161 -0.23517 0.02739 7 1PY 0.19610 -0.06796 -0.02008 -0.31027 -0.05339 8 1PZ 0.35815 -0.19568 -0.26372 -0.51487 -0.00845 9 3 C 1S 0.00229 0.00480 -0.00146 0.00191 -0.03743 10 1PX 0.00074 0.01766 0.00632 -0.01005 -0.03739 11 1PY 0.00639 -0.00324 0.01293 0.01534 0.03311 12 1PZ 0.00161 -0.00898 -0.02282 0.01813 0.01589 13 4 C 1S 0.20129 -0.00465 0.43895 -0.02459 0.00229 14 1PX -0.00465 0.06480 -0.00143 0.00805 0.00480 15 1PY -0.43896 0.00144 -0.74527 0.01323 0.00146 16 1PZ -0.02455 0.00805 -0.01316 0.08796 0.00191 17 5 H 1S 0.50597 -0.56709 -0.25918 0.56181 -0.00337 18 6 H 1S 0.50772 0.76616 -0.27678 0.21028 -0.00544 19 7 H 1S -0.00504 0.01063 -0.00339 0.00073 0.01363 20 8 H 1S -0.00657 -0.00729 -0.00897 0.00710 0.02400 21 9 C 1S -0.00117 0.01311 -0.00123 0.00670 0.29511 22 1PX -0.00311 -0.01250 0.00313 0.05210 0.37195 23 1PY -0.00234 -0.01635 0.00458 -0.00437 -0.21991 24 1PZ -0.01370 0.02973 0.01468 -0.00758 0.25787 25 10 H 1S 0.03884 -0.01764 -0.02185 -0.06698 -0.02059 26 11 C 1S -0.02067 0.00382 -0.01016 0.01843 0.00142 27 1PX -0.00076 -0.01312 -0.04404 -0.02927 -0.00025 28 1PY 0.00943 -0.00175 -0.00829 -0.01935 0.00289 29 1PZ -0.01631 0.01039 0.01893 0.03144 -0.00484 30 12 H 1S 0.00816 0.00080 0.00361 -0.00668 0.03787 31 13 H 1S 0.03418 -0.00206 0.06295 -0.00351 0.01632 32 14 H 1S -0.02141 0.00547 0.00490 0.02920 0.56744 33 15 C 1S -0.01114 0.00253 -0.00280 0.01212 -0.00494 34 1PX 0.02329 -0.00722 0.00836 -0.03738 0.01442 35 1PY -0.00298 -0.00157 -0.00275 0.00717 -0.00183 36 1PZ -0.02215 0.00734 -0.00172 0.03185 -0.01652 37 16 H 1S 0.00568 -0.00183 0.00164 -0.00434 0.01299 38 17 C 1S -0.00142 -0.00716 -0.00161 -0.00403 0.02826 39 1PX 0.00777 0.02715 0.00072 -0.01305 -0.10314 40 1PY -0.00004 0.00535 0.00444 -0.00080 -0.02271 41 1PZ -0.00079 -0.00659 0.00132 0.00004 0.09723 42 18 H 1S -0.00003 -0.00163 -0.00108 0.00179 -0.00255 43 19 O 1S -0.00725 -0.00939 0.00300 0.00084 -0.00261 44 1PX 0.01555 0.00533 -0.00612 -0.00131 0.02809 45 1PY -0.00574 -0.00645 0.00331 0.00430 0.00070 46 1PZ -0.01091 -0.00605 0.00668 -0.01158 -0.02868 47 20 O 1S 0.00040 -0.00049 -0.00040 -0.00050 0.00075 48 1PX -0.00596 0.00485 -0.00035 0.01136 -0.00474 49 1PY 0.00022 0.00174 0.00130 0.00189 -0.00137 50 1PZ 0.00980 0.00229 0.00197 -0.01322 -0.00091 51 21 C 1S -0.00963 -0.01287 0.00304 -0.00322 0.00191 52 1PX 0.00114 -0.00223 -0.00103 0.00238 -0.00232 53 1PY -0.00346 -0.00503 0.00144 0.00378 -0.00322 54 1PZ -0.01313 -0.02180 0.00821 -0.00690 -0.00205 55 22 H 1S 0.00445 0.00639 0.00004 -0.00054 -0.00319 56 23 H 1S -0.00254 0.00465 0.00134 0.00185 0.00266 6 7 8 9 10 6 1PX 0.94917 7 1PY -0.01404 1.04516 8 1PZ 0.00952 0.00914 0.96439 9 3 C 1S -0.03737 -0.03310 0.01588 1.12205 10 1PX -0.21324 -0.07488 0.12319 0.02738 0.94920 11 1PY 0.07488 0.03494 -0.04530 0.05339 0.01402 12 1PZ 0.12317 0.04530 -0.12708 -0.00846 0.00950 13 4 C 1S 0.00074 -0.00639 0.00161 0.22988 0.12801 14 1PX 0.01766 0.00324 -0.00899 -0.11864 0.06885 15 1PY -0.00632 0.01294 0.02282 0.15990 0.05161 16 1PZ -0.01005 -0.01534 0.01813 -0.44244 -0.23523 17 5 H 1S -0.03832 -0.01367 0.02066 0.01363 -0.02254 18 6 H 1S 0.01535 -0.00245 -0.00422 0.02401 0.02092 19 7 H 1S -0.02253 0.00065 0.05128 -0.00337 -0.03831 20 8 H 1S 0.02092 0.01947 0.02002 -0.00543 0.01535 21 9 C 1S -0.34401 0.23387 -0.26485 0.00142 0.00388 22 1PX 0.13063 0.33891 -0.51633 -0.00025 -0.00794 23 1PY 0.30437 -0.04034 0.16706 -0.00290 0.02124 24 1PZ -0.62482 0.10227 0.09001 -0.00484 0.03310 25 10 H 1S 0.00937 -0.01513 0.01077 0.03788 -0.06152 26 11 C 1S 0.00388 -0.00607 -0.00256 0.29512 -0.34398 27 1PX -0.00793 0.01198 0.01449 0.37190 0.13076 28 1PY -0.02124 0.00813 -0.00675 0.21997 -0.30439 29 1PZ 0.03310 0.01240 -0.01369 0.25789 -0.62479 30 12 H 1S -0.06153 0.02113 -0.02204 -0.02059 0.00937 31 13 H 1S 0.01374 0.01227 -0.00620 0.56744 0.11246 32 14 H 1S 0.11248 -0.79220 -0.06927 0.01632 0.01375 33 15 C 1S -0.00385 -0.00752 0.00192 0.02823 0.12773 34 1PX -0.00519 -0.00720 0.00489 -0.10309 -0.30554 35 1PY 0.01622 0.01069 -0.01220 0.02269 0.08389 36 1PZ -0.01289 -0.00107 0.00681 0.09719 0.28091 37 16 H 1S 0.04384 0.01864 -0.02666 -0.00254 -0.00777 38 17 C 1S 0.12782 0.05798 -0.07253 -0.00494 -0.00385 39 1PX -0.30555 -0.13206 0.20621 0.01442 -0.00521 40 1PY -0.08388 -0.01961 0.04758 0.00183 -0.01620 41 1PZ 0.28091 0.09980 -0.15715 -0.01651 -0.01289 42 18 H 1S -0.00778 -0.00832 -0.00334 0.01299 0.04386 43 19 O 1S -0.00407 0.00315 -0.00265 0.00075 0.00381 44 1PX 0.06425 0.02177 -0.03690 -0.00474 -0.01079 45 1PY -0.00812 -0.00004 -0.00443 0.00137 0.00906 46 1PZ -0.07942 -0.03377 0.05579 -0.00091 -0.01454 47 20 O 1S 0.00380 0.00148 -0.00227 -0.00261 -0.00407 48 1PX -0.01077 -0.00625 0.00979 0.02808 0.06427 49 1PY -0.00906 -0.00510 0.00620 -0.00071 0.00810 50 1PZ -0.01455 -0.00884 0.00922 -0.02867 -0.07945 51 21 C 1S 0.01022 0.00351 -0.00523 0.00191 0.01022 52 1PX -0.01027 -0.00321 0.00503 -0.00232 -0.01026 53 1PY -0.01315 -0.00147 0.00335 0.00321 0.01315 54 1PZ -0.01095 -0.00280 0.00577 -0.00204 -0.01094 55 22 H 1S -0.00999 -0.00285 0.00586 -0.00319 -0.00999 56 23 H 1S 0.01060 0.00516 -0.00842 0.00266 0.01061 11 12 13 14 15 11 1PY 1.04517 12 1PZ -0.00914 0.96441 13 4 C 1S -0.19607 0.35816 1.08577 14 1PX 0.06798 -0.19577 0.01597 1.14045 15 1PY -0.02003 0.26367 0.02325 0.01135 0.99973 16 1PZ 0.31020 -0.51487 0.04287 -0.02556 0.02742 17 5 H 1S -0.00064 0.05127 -0.00504 0.01063 0.00339 18 6 H 1S -0.01946 0.02004 -0.00657 -0.00728 0.00897 19 7 H 1S 0.01367 0.02066 0.50597 -0.56701 0.25922 20 8 H 1S 0.00245 -0.00422 0.50771 0.76618 0.27681 21 9 C 1S 0.00607 -0.00256 -0.02067 0.00382 0.01016 22 1PX -0.01197 0.01449 -0.00076 -0.01312 0.04404 23 1PY 0.00813 0.00675 -0.00943 0.00175 -0.00829 24 1PZ -0.01240 -0.01369 -0.01630 0.01039 -0.01893 25 10 H 1S -0.02114 -0.02204 0.00816 0.00080 -0.00362 26 11 C 1S -0.23393 -0.26484 -0.00116 0.01311 0.00123 27 1PX -0.33896 -0.51631 -0.00311 -0.01251 -0.00312 28 1PY -0.04041 -0.16710 0.00234 0.01635 0.00458 29 1PZ -0.10231 0.09002 -0.01369 0.02974 -0.01468 30 12 H 1S 0.01513 0.01077 0.03884 -0.01765 0.02185 31 13 H 1S 0.79220 -0.06938 -0.02141 0.00547 -0.00490 32 14 H 1S -0.01227 -0.00621 0.03418 -0.00205 -0.06295 33 15 C 1S -0.05795 -0.07247 -0.00142 -0.00715 0.00161 34 1PX 0.13204 0.20617 0.00777 0.02716 -0.00072 35 1PY -0.01963 -0.04758 0.00003 -0.00535 0.00444 36 1PZ -0.09979 -0.15714 -0.00079 -0.00660 -0.00131 37 16 H 1S 0.00831 -0.00335 -0.00004 -0.00164 0.00107 38 17 C 1S 0.00751 0.00191 -0.01114 0.00253 0.00280 39 1PX 0.00721 0.00490 0.02328 -0.00722 -0.00836 40 1PY 0.01068 0.01219 0.00298 0.00157 -0.00276 41 1PZ 0.00107 0.00681 -0.02214 0.00734 0.00172 42 18 H 1S -0.01864 -0.02666 0.00568 -0.00183 -0.00165 43 19 O 1S -0.00148 -0.00227 0.00040 -0.00049 0.00040 44 1PX 0.00626 0.00980 -0.00595 0.00485 0.00035 45 1PY -0.00510 -0.00620 -0.00022 -0.00175 0.00130 46 1PZ 0.00884 0.00922 0.00980 0.00229 -0.00197 47 20 O 1S -0.00315 -0.00265 -0.00725 -0.00939 -0.00300 48 1PX -0.02177 -0.03691 0.01555 0.00533 0.00613 49 1PY -0.00004 0.00444 0.00574 0.00646 0.00330 50 1PZ 0.03378 0.05580 -0.01091 -0.00605 -0.00669 51 21 C 1S -0.00351 -0.00523 -0.00963 -0.01287 -0.00304 52 1PX 0.00321 0.00503 0.00114 -0.00223 0.00103 53 1PY -0.00147 -0.00335 0.00346 0.00503 0.00144 54 1PZ 0.00280 0.00576 -0.01313 -0.02179 -0.00821 55 22 H 1S 0.00285 0.00586 0.00445 0.00638 -0.00004 56 23 H 1S -0.00516 -0.00842 -0.00254 0.00465 -0.00134 16 17 18 19 20 16 1PZ 1.03230 17 5 H 1S 0.00072 0.86221 18 6 H 1S 0.00710 0.01942 0.85745 19 7 H 1S 0.56187 -0.03116 0.04154 0.86221 20 8 H 1S 0.21016 0.04155 -0.02546 0.01943 0.85745 21 9 C 1S 0.01843 0.00194 0.03663 0.00465 0.00509 22 1PX -0.02927 0.06642 0.00490 -0.00351 0.00065 23 1PY 0.01935 0.00548 -0.02868 0.00170 0.00214 24 1PZ 0.03144 -0.05365 0.05462 0.00866 0.00024 25 10 H 1S -0.00667 -0.00055 -0.00875 0.00061 0.00792 26 11 C 1S 0.00670 0.00465 0.00509 0.00195 0.03663 27 1PX 0.05210 -0.00351 0.00065 0.06644 0.00488 28 1PY 0.00438 -0.00170 -0.00214 -0.00547 0.02869 29 1PZ -0.00758 0.00866 0.00025 -0.05364 0.05463 30 12 H 1S -0.06699 0.00061 0.00792 -0.00055 -0.00875 31 13 H 1S 0.02920 -0.00390 -0.00726 0.00527 -0.00556 32 14 H 1S -0.00350 0.00527 -0.00556 -0.00391 -0.00726 33 15 C 1S -0.00403 0.00512 0.00260 0.01716 -0.00346 34 1PX -0.01304 -0.01080 -0.00177 -0.04753 0.02838 35 1PY 0.00080 0.00233 -0.00238 0.00801 -0.00222 36 1PZ 0.00004 0.00881 0.00347 0.03816 -0.01368 37 16 H 1S 0.00180 0.00381 -0.00208 -0.00155 0.00657 38 17 C 1S 0.01212 0.01718 -0.00346 0.00513 0.00260 39 1PX -0.03736 -0.04753 0.02837 -0.01080 -0.00176 40 1PY -0.00716 -0.00801 0.00222 -0.00232 0.00238 41 1PZ 0.03183 0.03815 -0.01367 0.00881 0.00347 42 18 H 1S -0.00434 -0.00156 0.00657 0.00381 -0.00208 43 19 O 1S -0.00050 0.00355 0.00301 -0.00017 0.00052 44 1PX 0.01135 -0.00167 -0.01908 -0.00052 0.00190 45 1PY -0.00189 0.00593 -0.00845 0.00181 -0.00084 46 1PZ -0.01321 -0.00796 0.03153 -0.00596 0.00094 47 20 O 1S 0.00084 -0.00017 0.00052 0.00355 0.00302 48 1PX -0.00130 -0.00052 0.00190 -0.00166 -0.01909 49 1PY -0.00430 -0.00181 0.00084 -0.00594 0.00845 50 1PZ -0.01158 -0.00596 0.00094 -0.00796 0.03155 51 21 C 1S -0.00322 0.00357 0.00385 0.00357 0.00385 52 1PX 0.00237 -0.00137 -0.01132 -0.00137 -0.01132 53 1PY -0.00378 0.00175 -0.00910 -0.00175 0.00911 54 1PZ -0.00689 0.00128 0.00493 0.00128 0.00493 55 22 H 1S -0.00054 -0.00267 0.00325 -0.00267 0.00325 56 23 H 1S 0.00185 0.00224 0.02831 0.00224 0.02831 21 22 23 24 25 21 9 C 1S 1.10313 22 1PX -0.04832 1.02338 23 1PY -0.03877 0.02677 1.00411 24 1PZ -0.03296 -0.00961 0.01639 1.07077 25 10 H 1S 0.57343 -0.42920 -0.39977 -0.53917 0.85787 26 11 C 1S 0.28542 -0.02250 0.48680 0.02324 -0.01553 27 1PX -0.02247 0.37316 -0.02439 -0.25364 0.00487 28 1PY -0.48680 0.02444 -0.64927 -0.00726 0.01930 29 1PZ 0.02327 -0.25363 0.00731 0.33117 -0.00404 30 12 H 1S -0.01553 0.00487 -0.01930 -0.00404 -0.01407 31 13 H 1S 0.04534 -0.00316 0.06535 0.00572 -0.01271 32 14 H 1S -0.01937 -0.02775 0.00939 -0.00571 -0.01365 33 15 C 1S -0.00697 -0.05387 -0.00763 0.04423 0.00332 34 1PX 0.01119 0.15570 0.01676 -0.12992 -0.00636 35 1PY -0.00157 -0.03158 -0.00529 0.02765 -0.00044 36 1PZ -0.01045 -0.14883 -0.01992 0.12505 0.00322 37 16 H 1S 0.00088 0.01571 0.00222 -0.01508 0.00374 38 17 C 1S -0.00879 -0.01219 0.00135 0.00841 0.00694 39 1PX -0.00209 -0.01334 0.00047 0.01360 -0.02073 40 1PY 0.00666 0.02097 0.00158 -0.01291 -0.00250 41 1PZ -0.00464 0.00552 -0.00054 -0.02058 0.01829 42 18 H 1S 0.00218 -0.03706 -0.00786 0.03171 0.00613 43 19 O 1S 0.00434 0.00422 -0.00182 0.00187 -0.00014 44 1PX -0.00960 0.01413 0.00544 -0.02470 0.00452 45 1PY 0.00458 0.00214 -0.00299 0.00376 -0.00037 46 1PZ -0.00306 -0.01085 0.00115 0.00873 -0.00571 47 20 O 1S -0.00017 0.00318 0.00117 -0.00368 0.00067 48 1PX -0.00493 -0.05578 -0.00662 0.04616 -0.00019 49 1PY -0.00121 -0.00863 -0.00162 0.00744 -0.00045 50 1PZ 0.00052 0.04977 0.00469 -0.04292 -0.00185 51 21 C 1S -0.00174 -0.00759 0.00074 0.00390 0.00062 52 1PX 0.00196 0.00840 -0.00044 -0.00497 -0.00045 53 1PY 0.00347 -0.00163 -0.00264 0.00697 -0.00125 54 1PZ 0.00052 0.00894 0.00053 -0.00737 -0.00037 55 22 H 1S 0.00226 0.00786 -0.00005 -0.00399 -0.00077 56 23 H 1S 0.00034 -0.00521 -0.00102 0.00494 0.00087 26 27 28 29 30 26 11 C 1S 1.10312 27 1PX -0.04832 1.02338 28 1PY 0.03876 -0.02677 1.00410 29 1PZ -0.03297 -0.00960 -0.01639 1.07075 30 12 H 1S 0.57342 -0.42922 0.39970 -0.53921 0.85787 31 13 H 1S -0.01937 -0.02774 -0.00939 -0.00572 -0.01365 32 14 H 1S 0.04534 -0.00315 -0.06535 0.00572 -0.01271 33 15 C 1S -0.00878 -0.01218 -0.00134 0.00841 0.00694 34 1PX -0.00209 -0.01334 -0.00047 0.01361 -0.02073 35 1PY -0.00666 -0.02097 0.00158 0.01291 0.00250 36 1PZ -0.00464 0.00552 0.00054 -0.02058 0.01829 37 16 H 1S 0.00219 -0.03704 0.00786 0.03169 0.00613 38 17 C 1S -0.00698 -0.05390 0.00763 0.04425 0.00332 39 1PX 0.01118 0.15565 -0.01674 -0.12987 -0.00636 40 1PY 0.00157 0.03155 -0.00529 -0.02763 0.00044 41 1PZ -0.01045 -0.14878 0.01991 0.12500 0.00321 42 18 H 1S 0.00089 0.01572 -0.00222 -0.01509 0.00375 43 19 O 1S -0.00017 0.00318 -0.00117 -0.00368 0.00067 44 1PX -0.00493 -0.05576 0.00662 0.04615 -0.00020 45 1PY 0.00121 0.00864 -0.00162 -0.00745 0.00045 46 1PZ 0.00052 0.04974 -0.00468 -0.04289 -0.00185 47 20 O 1S 0.00434 0.00422 0.00182 0.00187 -0.00014 48 1PX -0.00960 0.01412 -0.00543 -0.02468 0.00452 49 1PY -0.00458 -0.00214 -0.00299 -0.00376 0.00037 50 1PZ -0.00306 -0.01085 -0.00115 0.00872 -0.00571 51 21 C 1S -0.00174 -0.00758 -0.00074 0.00390 0.00062 52 1PX 0.00196 0.00839 0.00044 -0.00497 -0.00044 53 1PY -0.00347 0.00164 -0.00264 -0.00697 0.00125 54 1PZ 0.00051 0.00894 -0.00053 -0.00737 -0.00037 55 22 H 1S 0.00226 0.00786 0.00005 -0.00399 -0.00077 56 23 H 1S 0.00034 -0.00520 0.00102 0.00493 0.00087 31 32 33 34 35 31 13 H 1S 0.87018 32 14 H 1S 0.00758 0.87018 33 15 C 1S -0.00364 0.00776 1.13191 34 1PX 0.00915 0.01190 -0.11099 0.90476 35 1PY 0.00414 -0.01313 0.02422 -0.08906 0.97695 36 1PZ 0.00259 -0.00988 -0.08048 -0.12017 -0.05749 37 16 H 1S 0.01056 -0.00175 0.61665 -0.19829 0.50310 38 17 C 1S 0.00775 -0.00364 0.32750 -0.07625 -0.48900 39 1PX 0.01189 0.00916 -0.07612 0.43214 -0.03170 40 1PY 0.01311 -0.00414 0.48904 0.03156 -0.61495 41 1PZ -0.00988 0.00258 0.05391 -0.26101 0.08245 42 18 H 1S -0.00175 0.01055 -0.04414 0.00492 0.02909 43 19 O 1S 0.00005 -0.00007 0.01730 -0.02825 -0.03360 44 1PX -0.00124 -0.00029 0.01366 -0.11775 -0.02165 45 1PY -0.00146 -0.00324 -0.06932 -0.01207 0.03914 46 1PZ 0.00651 0.00512 -0.02908 0.06672 -0.05431 47 20 O 1S -0.00007 0.00005 0.08771 0.22708 0.09777 48 1PX -0.00029 -0.00124 -0.32833 -0.32204 -0.23339 49 1PY 0.00324 0.00146 -0.16230 -0.27074 0.02734 50 1PZ 0.00511 0.00651 -0.20588 -0.43382 -0.14030 51 21 C 1S -0.00056 -0.00056 0.02066 0.02162 0.05151 52 1PX 0.00068 0.00068 -0.00151 0.01414 -0.02560 53 1PY 0.00130 -0.00131 0.04164 -0.04742 -0.01974 54 1PZ 0.00141 0.00141 -0.00455 0.01911 -0.02516 55 22 H 1S 0.00040 0.00040 0.02860 0.04286 0.00941 56 23 H 1S -0.00090 -0.00090 0.02509 0.03184 0.00864 36 37 38 39 40 36 1PZ 0.97949 37 16 H 1S -0.51557 0.82325 38 17 C 1S 0.05401 -0.04414 1.13192 39 1PX -0.26103 0.00489 -0.11104 0.90475 40 1PY -0.08234 -0.02910 -0.02424 0.08905 0.97692 41 1PZ 0.38907 -0.03922 -0.08043 -0.12017 0.05752 42 18 H 1S -0.03925 0.01555 0.61662 -0.19822 -0.50309 43 19 O 1S -0.02519 0.02250 0.08770 0.22708 -0.09778 44 1PX 0.06199 -0.05537 -0.32832 -0.32209 0.23340 45 1PY -0.02162 0.04226 0.16230 0.27076 0.02732 46 1PZ -0.11452 -0.01227 -0.20586 -0.43378 0.14030 47 20 O 1S 0.17650 -0.00951 0.01730 -0.02825 0.03360 48 1PX -0.45402 0.00491 0.01368 -0.11775 0.02167 49 1PY -0.20091 0.04044 0.06932 0.01210 0.03914 50 1PZ -0.10512 0.02736 -0.02911 0.06674 0.05430 51 21 C 1S 0.03387 0.04573 0.02066 0.02162 -0.05151 52 1PX 0.00023 -0.04743 -0.00152 0.01414 0.02560 53 1PY -0.05642 0.07367 -0.04164 0.04742 -0.01975 54 1PZ -0.01091 -0.03650 -0.00456 0.01911 0.02516 55 22 H 1S 0.02795 0.00122 0.02859 0.04287 -0.00941 56 23 H 1S 0.02729 -0.00598 0.02510 0.03184 -0.00864 41 42 43 44 45 41 1PZ 0.97948 42 18 H 1S -0.51564 0.82326 43 19 O 1S 0.17649 -0.00951 1.85707 44 1PX -0.45398 0.00491 0.08205 1.48803 45 1PY 0.20091 -0.04044 -0.25327 -0.02244 1.39667 46 1PZ -0.10512 0.02737 0.04476 -0.31815 -0.04703 47 20 O 1S -0.02519 0.02250 0.02581 0.03797 -0.00413 48 1PX 0.06199 -0.05539 0.03797 0.00072 0.01784 49 1PY 0.02160 -0.04225 0.00413 -0.01784 0.16259 50 1PZ -0.11452 -0.01225 0.03860 -0.03036 0.02774 51 21 C 1S 0.03387 0.04572 0.06170 0.15786 0.34080 52 1PX 0.00023 -0.04743 -0.11835 -0.05812 -0.39648 53 1PY 0.05642 -0.07367 -0.24036 -0.30155 -0.45977 54 1PZ -0.01091 -0.03649 -0.09812 -0.13791 -0.32885 55 22 H 1S 0.02794 0.00122 -0.00021 -0.04512 -0.04355 56 23 H 1S 0.02729 -0.00598 0.00236 0.05187 -0.04112 46 47 48 49 50 46 1PZ 1.68409 47 20 O 1S 0.03860 1.85706 48 1PX -0.03035 0.08207 1.48805 49 1PY -0.02774 0.25326 0.02242 1.39668 50 1PZ 0.01458 0.04477 -0.31815 0.04705 1.68403 51 21 C 1S 0.12859 0.06169 0.15783 -0.34080 0.12861 52 1PX -0.13406 -0.11833 -0.05808 0.39644 -0.13406 53 1PY -0.28006 0.24036 0.30151 -0.45980 0.28009 54 1PZ -0.00477 -0.09813 -0.13789 0.32887 -0.00479 55 22 H 1S 0.06225 -0.00021 -0.04511 0.04355 0.06225 56 23 H 1S -0.06857 0.00236 0.05187 0.04112 -0.06857 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.10619 0.96795 53 1PY 0.00000 -0.00001 0.68993 54 1PZ 0.08692 -0.10467 0.00001 1.00720 55 22 H 1S 0.55887 0.75234 -0.00003 -0.28059 0.87186 56 23 H 1S 0.56165 -0.13664 0.00002 0.78864 -0.05663 56 56 23 H 1S 0.87621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08578 2 1PX 0.00000 1.14045 3 1PY 0.00000 0.00000 0.99972 4 1PZ 0.00000 0.00000 0.00000 1.03230 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 0.94917 7 1PY 0.00000 1.04516 8 1PZ 0.00000 0.00000 0.96439 9 3 C 1S 0.00000 0.00000 0.00000 1.12205 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94920 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 1.04517 12 1PZ 0.00000 0.96441 13 4 C 1S 0.00000 0.00000 1.08577 14 1PX 0.00000 0.00000 0.00000 1.14045 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99973 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 1.03230 17 5 H 1S 0.00000 0.86221 18 6 H 1S 0.00000 0.00000 0.85745 19 7 H 1S 0.00000 0.00000 0.00000 0.86221 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 9 C 1S 1.10313 22 1PX 0.00000 1.02338 23 1PY 0.00000 0.00000 1.00411 24 1PZ 0.00000 0.00000 0.00000 1.07077 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85787 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 11 C 1S 1.10312 27 1PX 0.00000 1.02338 28 1PY 0.00000 0.00000 1.00410 29 1PZ 0.00000 0.00000 0.00000 1.07075 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85787 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 0.87018 32 14 H 1S 0.00000 0.87018 33 15 C 1S 0.00000 0.00000 1.13191 34 1PX 0.00000 0.00000 0.00000 0.90476 35 1PY 0.00000 0.00000 0.00000 0.00000 0.97695 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 0.97949 37 16 H 1S 0.00000 0.82325 38 17 C 1S 0.00000 0.00000 1.13192 39 1PX 0.00000 0.00000 0.00000 0.90475 40 1PY 0.00000 0.00000 0.00000 0.00000 0.97692 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 0.97948 42 18 H 1S 0.00000 0.82326 43 19 O 1S 0.00000 0.00000 1.85707 44 1PX 0.00000 0.00000 0.00000 1.48803 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39667 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68409 47 20 O 1S 0.00000 1.85706 48 1PX 0.00000 0.00000 1.48805 49 1PY 0.00000 0.00000 0.00000 1.39668 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68403 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96795 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.00000 0.00000 0.00000 1.00720 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87186 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87621 Gross orbital populations: 1 1 1 C 1S 1.08578 2 1PX 1.14045 3 1PY 0.99972 4 1PZ 1.03230 5 2 C 1S 1.12205 6 1PX 0.94917 7 1PY 1.04516 8 1PZ 0.96439 9 3 C 1S 1.12205 10 1PX 0.94920 11 1PY 1.04517 12 1PZ 0.96441 13 4 C 1S 1.08577 14 1PX 1.14045 15 1PY 0.99973 16 1PZ 1.03230 17 5 H 1S 0.86221 18 6 H 1S 0.85745 19 7 H 1S 0.86221 20 8 H 1S 0.85745 21 9 C 1S 1.10313 22 1PX 1.02338 23 1PY 1.00411 24 1PZ 1.07077 25 10 H 1S 0.85787 26 11 C 1S 1.10312 27 1PX 1.02338 28 1PY 1.00410 29 1PZ 1.07075 30 12 H 1S 0.85787 31 13 H 1S 0.87018 32 14 H 1S 0.87018 33 15 C 1S 1.13191 34 1PX 0.90476 35 1PY 0.97695 36 1PZ 0.97949 37 16 H 1S 0.82325 38 17 C 1S 1.13192 39 1PX 0.90475 40 1PY 0.97692 41 1PZ 0.97948 42 18 H 1S 0.82326 43 19 O 1S 1.85707 44 1PX 1.48803 45 1PY 1.39667 46 1PZ 1.68409 47 20 O 1S 1.85706 48 1PX 1.48805 49 1PY 1.39668 50 1PZ 1.68403 51 21 C 1S 1.12623 52 1PX 0.96795 53 1PY 0.68993 54 1PZ 1.00720 55 22 H 1S 0.87186 56 23 H 1S 0.87621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258253 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258250 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.862207 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857449 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201353 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857870 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870177 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870177 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993110 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823245 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823258 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 6.425854 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425825 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871856 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876210 Mulliken charges: 1 1 C -0.258253 2 C -0.080775 3 C -0.080828 4 C -0.258250 5 H 0.137793 6 H 0.142547 7 H 0.137793 8 H 0.142551 9 C -0.201391 10 H 0.142134 11 C -0.201353 12 H 0.142130 13 H 0.129823 14 H 0.129823 15 C 0.006890 16 H 0.176755 17 C 0.006924 18 H 0.176742 19 O -0.425854 20 O -0.425825 21 C 0.208689 22 H 0.128144 23 H 0.123790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.049048 3 C 0.048995 4 C 0.022095 9 C -0.059257 11 C -0.059223 15 C 0.183645 17 C 0.183665 19 O -0.425854 20 O -0.425825 21 C 0.460623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0682 Y= 0.0001 Z= 0.2343 Tot= 0.2441 N-N= 3.833645178435D+02 E-N=-6.904629065091D+02 KE=-3.754906682910D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169898 -1.024691 2 O -1.083889 -1.115494 3 O -1.061953 -0.869015 4 O -0.971855 -0.974414 5 O -0.947497 -0.964123 6 O -0.943820 -0.982713 7 O -0.870946 -0.804202 8 O -0.805742 -0.745577 9 O -0.783582 -0.807167 10 O -0.764682 -0.793703 11 O -0.657742 -0.622424 12 O -0.646365 -0.619379 13 O -0.624523 -0.617283 14 O -0.599627 -0.643687 15 O -0.572013 -0.472077 16 O -0.570928 -0.540396 17 O -0.558003 -0.580339 18 O -0.524323 -0.499593 19 O -0.503391 -0.527380 20 O -0.500865 -0.465154 21 O -0.492310 -0.516470 22 O -0.489796 -0.350423 23 O -0.474267 -0.404841 24 O -0.463239 -0.468010 25 O -0.433052 -0.424592 26 O -0.424101 -0.433296 27 O -0.422744 -0.444425 28 O -0.392719 -0.386262 29 O -0.308195 -0.376310 30 O -0.301899 -0.301093 31 V 0.011601 -0.282774 32 V 0.014580 -0.299754 33 V 0.058980 -0.187663 34 V 0.079001 -0.152301 35 V 0.086246 -0.259059 36 V 0.109593 -0.133739 37 V 0.150532 -0.219137 38 V 0.153203 -0.229131 39 V 0.158995 -0.146475 40 V 0.166130 -0.166941 41 V 0.177836 -0.273426 42 V 0.179296 -0.222142 43 V 0.184522 -0.186226 44 V 0.185228 -0.246040 45 V 0.194132 -0.229546 46 V 0.202627 -0.265682 47 V 0.207601 -0.260453 48 V 0.208744 -0.242833 49 V 0.213923 -0.269467 50 V 0.217961 -0.266524 51 V 0.223410 -0.252214 52 V 0.230724 -0.264171 53 V 0.234486 -0.249915 54 V 0.237113 -0.260385 55 V 0.239253 -0.215217 56 V 0.239905 -0.249485 Total kinetic energy from orbitals=-3.754906682910D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C9H12O2|XLT15|06-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7268468418,0. 8866951475,1.354578467|C,1.1451941868,1.3198604507,-0.0273519612|C,1.0 41534577,-1.3743494212,0.2426170874|C,0.6678149284,-0.6454744012,1.508 0788795|H,1.4562987623,1.3050672032,2.0793244923|H,-0.250051737,1.3423 814812,1.61340215|H,1.368665859,-0.9663163197,2.3069898567|H,-0.338995 0475,-0.9651204838,1.8444389261|C,2.0520684088,0.5566656281,-0.7547327 227|H,2.6700329189,1.00373755,-1.5268872579|C,1.9982338354,-0.84163662 15,-0.6146274175|H,2.5744505431,-1.478510495,-1.2782172615|H,0.8414675 852,-2.4453128548,0.2558758482|H,1.0274130562,2.3843212421,-0.22793323 51|C,-0.6503426325,-0.7682748756,-0.9276560339|H,-0.4146669422,-1.5656 778802,-1.6064948806|C,-0.5965596931,0.624575407,-1.0671607572|H,-0.30 61208341,1.251272446,-1.8888320572|O,-1.6502211475,1.2065272862,-0.328 2580546|O,-1.7395721643,-1.1102133887,-0.0961211475|C,-2.3607351964,0. 1289274475,0.3375578926|H,-3.4004606376,0.1335886015,-0.0159632735|H,- 2.2224494708,0.2322228505,1.4214654605||Version=EM64W-G09RevD.01|State =1-A|HF=-0.005433|RMSD=5.321e-009|RMSF=4.155e-006|Dipole=-0.0271944,0. 0101795,0.0915212|PG=C01 [X(C9H12O2)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:14:19 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7268468418,0.8866951475,1.354578467 C,0,1.1451941868,1.3198604507,-0.0273519612 C,0,1.041534577,-1.3743494212,0.2426170874 C,0,0.6678149284,-0.6454744012,1.5080788795 H,0,1.4562987623,1.3050672032,2.0793244923 H,0,-0.250051737,1.3423814812,1.61340215 H,0,1.368665859,-0.9663163197,2.3069898567 H,0,-0.3389950475,-0.9651204838,1.8444389261 C,0,2.0520684088,0.5566656281,-0.7547327227 H,0,2.6700329189,1.00373755,-1.5268872579 C,0,1.9982338354,-0.8416366215,-0.6146274175 H,0,2.5744505431,-1.478510495,-1.2782172615 H,0,0.8414675852,-2.4453128548,0.2558758482 H,0,1.0274130562,2.3843212421,-0.2279332351 C,0,-0.6503426325,-0.7682748756,-0.9276560339 H,0,-0.4146669422,-1.5656778802,-1.6064948806 C,0,-0.5965596931,0.624575407,-1.0671607572 H,0,-0.3061208341,1.251272446,-1.8888320572 O,0,-1.6502211475,1.2065272862,-0.3282580546 O,0,-1.7395721643,-1.1102133887,-0.0961211475 C,0,-2.3607351964,0.1289274475,0.3375578926 H,0,-3.4004606376,0.1335886015,-0.0159632735 H,0,-2.2224494708,0.2322228505,1.4214654605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1101 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1086 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1446 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.3614 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(8,23) 2.2715 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0853 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.4063 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0854 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.809 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.9292 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.9055 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5637 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.5906 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7653 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 120.1835 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.8024 calculate D2E/DX2 analytically ! ! A9 A(9,2,14) 120.6871 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 120.1868 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 114.8048 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.2307 calculate D2E/DX2 analytically ! ! A13 A(4,3,16) 122.9327 calculate D2E/DX2 analytically ! ! A14 A(11,3,13) 120.6869 calculate D2E/DX2 analytically ! ! A15 A(11,3,15) 95.6292 calculate D2E/DX2 analytically ! ! A16 A(11,3,16) 88.4283 calculate D2E/DX2 analytically ! ! A17 A(13,3,15) 98.0224 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 79.4356 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8078 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.5643 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.5915 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 107.9315 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.9044 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.764 calculate D2E/DX2 analytically ! ! A25 A(4,8,23) 122.9935 calculate D2E/DX2 analytically ! ! A26 A(2,9,10) 121.1545 calculate D2E/DX2 analytically ! ! A27 A(2,9,11) 117.9428 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 120.148 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 117.945 calculate D2E/DX2 analytically ! ! A30 A(3,11,12) 121.1543 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 120.146 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.7608 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 102.6335 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.8525 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 111.2112 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.2056 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 131.8444 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 109.2044 calculate D2E/DX2 analytically ! ! A39 A(18,17,19) 111.2078 calculate D2E/DX2 analytically ! ! A40 A(17,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A41 A(15,20,21) 107.4023 calculate D2E/DX2 analytically ! ! A42 A(19,21,20) 106.6731 calculate D2E/DX2 analytically ! ! A43 A(19,21,22) 108.2064 calculate D2E/DX2 analytically ! ! A44 A(19,21,23) 108.7395 calculate D2E/DX2 analytically ! ! A45 A(20,21,22) 108.2049 calculate D2E/DX2 analytically ! ! A46 A(20,21,23) 108.7412 calculate D2E/DX2 analytically ! ! A47 A(22,21,23) 115.8994 calculate D2E/DX2 analytically ! ! A48 A(8,23,21) 103.8126 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -33.6271 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.5682 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) 87.5625 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,14) -69.2422 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,9) -157.5479 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) 45.6474 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0063 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 120.2649 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -123.5343 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,3) -120.2499 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,7) 0.0088 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,8) 116.2095 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) 123.5486 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,7) -116.1927 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 0.008 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) -154.6416 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,11) 35.2973 calculate D2E/DX2 analytically ! ! D18 D(14,2,9,10) 0.7915 calculate D2E/DX2 analytically ! ! D19 D(14,2,9,11) -169.2696 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,1) 33.6161 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,7) -87.575 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 157.5363 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,1) -169.5654 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,7) 69.2435 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,8) -45.6451 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,1) -67.2312 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,7) 171.5777 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,8) 56.6891 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,1) -76.1991 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,7) 162.6098 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,8) 47.7211 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,9) -35.2909 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,12) 154.6479 calculate D2E/DX2 analytically ! ! D34 D(13,3,11,9) 169.2607 calculate D2E/DX2 analytically ! ! D35 D(13,3,11,12) -0.8005 calculate D2E/DX2 analytically ! ! D36 D(15,3,11,9) 66.4597 calculate D2E/DX2 analytically ! ! D37 D(15,3,11,12) -103.6015 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,9) 92.5318 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,12) -77.5294 calculate D2E/DX2 analytically ! ! D40 D(4,3,15,17) 63.1956 calculate D2E/DX2 analytically ! ! D41 D(4,3,15,20) -52.0049 calculate D2E/DX2 analytically ! ! D42 D(11,3,15,17) -58.2583 calculate D2E/DX2 analytically ! ! D43 D(11,3,15,20) -173.4589 calculate D2E/DX2 analytically ! ! D44 D(13,3,15,17) 179.6159 calculate D2E/DX2 analytically ! ! D45 D(13,3,15,20) 64.4153 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,23) 26.5423 calculate D2E/DX2 analytically ! ! D47 D(3,4,8,23) -98.6584 calculate D2E/DX2 analytically ! ! D48 D(7,4,8,23) 145.0813 calculate D2E/DX2 analytically ! ! D49 D(4,8,23,21) 69.286 calculate D2E/DX2 analytically ! ! D50 D(2,9,11,3) -0.0027 calculate D2E/DX2 analytically ! ! D51 D(2,9,11,12) 170.1626 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,3) -170.1677 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,12) -0.0024 calculate D2E/DX2 analytically ! ! D54 D(3,15,17,18) 103.5102 calculate D2E/DX2 analytically ! ! D55 D(3,15,17,19) -110.7857 calculate D2E/DX2 analytically ! ! D56 D(16,15,17,18) 0.02 calculate D2E/DX2 analytically ! ! D57 D(16,15,17,19) 145.724 calculate D2E/DX2 analytically ! ! D58 D(20,15,17,18) -145.7101 calculate D2E/DX2 analytically ! ! D59 D(20,15,17,19) -0.0061 calculate D2E/DX2 analytically ! ! D60 D(3,15,20,21) 112.0901 calculate D2E/DX2 analytically ! ! D61 D(16,15,20,21) -155.3215 calculate D2E/DX2 analytically ! ! D62 D(17,15,20,21) -2.0592 calculate D2E/DX2 analytically ! ! D63 D(15,17,19,21) 2.0689 calculate D2E/DX2 analytically ! ! D64 D(18,17,19,21) 155.3089 calculate D2E/DX2 analytically ! ! D65 D(17,19,21,20) -3.2672 calculate D2E/DX2 analytically ! ! D66 D(17,19,21,22) -119.4875 calculate D2E/DX2 analytically ! ! D67 D(17,19,21,23) 113.8477 calculate D2E/DX2 analytically ! ! D68 D(15,20,21,19) 3.2636 calculate D2E/DX2 analytically ! ! D69 D(15,20,21,22) 119.4849 calculate D2E/DX2 analytically ! ! D70 D(15,20,21,23) -113.8501 calculate D2E/DX2 analytically ! ! D71 D(19,21,23,8) -89.6338 calculate D2E/DX2 analytically ! ! D72 D(20,21,23,8) 26.1538 calculate D2E/DX2 analytically ! ! D73 D(22,21,23,8) 148.2597 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726847 0.886695 1.354578 2 6 0 1.145194 1.319860 -0.027352 3 6 0 1.041535 -1.374349 0.242617 4 6 0 0.667815 -0.645474 1.508079 5 1 0 1.456299 1.305067 2.079324 6 1 0 -0.250052 1.342381 1.613402 7 1 0 1.368666 -0.966316 2.306990 8 1 0 -0.338995 -0.965120 1.844439 9 6 0 2.052068 0.556666 -0.754733 10 1 0 2.670033 1.003738 -1.526887 11 6 0 1.998234 -0.841637 -0.614627 12 1 0 2.574451 -1.478510 -1.278217 13 1 0 0.841468 -2.445313 0.255876 14 1 0 1.027413 2.384321 -0.227933 15 6 0 -0.650343 -0.768275 -0.927656 16 1 0 -0.414667 -1.565678 -1.606495 17 6 0 -0.596560 0.624575 -1.067161 18 1 0 -0.306121 1.251272 -1.888832 19 8 0 -1.650221 1.206527 -0.328258 20 8 0 -1.739572 -1.110213 -0.096121 21 6 0 -2.360735 0.128927 0.337558 22 1 0 -3.400461 0.133589 -0.015963 23 1 0 -2.222449 0.232223 1.421465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507441 0.000000 3 C 2.539254 2.709685 0.000000 4 C 1.540971 2.539287 1.507421 0.000000 5 H 1.110132 2.129575 3.274874 2.180055 0.000000 6 H 1.108589 2.153902 3.305733 2.192064 1.769211 7 H 2.180062 3.275011 2.129587 1.110131 2.284446 8 H 2.192077 3.305686 2.153872 1.108593 2.903791 9 C 2.512832 1.390672 2.396811 2.912321 2.991141 10 H 3.477429 2.161868 3.382078 3.992467 3.816898 11 C 2.912272 2.396798 1.390656 2.512842 3.487034 12 H 3.992424 3.382058 2.161855 3.477449 4.502405 13 H 3.510351 3.788007 1.089571 2.199451 4.215250 14 H 2.199447 1.089579 3.788037 3.510372 2.583054 15 C 3.137542 2.897380 2.144601 2.772260 4.216470 16 H 4.010629 3.640493 2.361428 3.423319 5.032589 17 C 2.772171 2.144372 2.897339 3.137440 3.818071 18 H 3.423398 2.361383 3.640486 4.010636 4.342267 19 O 2.929963 2.813847 3.772582 3.489317 3.931492 20 O 3.489326 3.772514 2.814084 2.930009 4.558479 21 C 3.337919 3.720621 3.720792 3.337953 4.357385 22 H 4.413640 4.697909 4.698091 4.413673 5.417629 23 H 3.021780 3.824010 3.824180 3.021834 3.888054 6 7 8 9 10 6 H 0.000000 7 H 2.903687 0.000000 8 H 2.320744 1.769198 0.000000 9 C 3.394874 3.487214 3.845609 0.000000 10 H 4.301510 4.502586 4.929147 1.085346 0.000000 11 C 3.845626 2.991279 3.394833 1.406335 2.165396 12 H 4.929169 3.817063 4.301478 2.165378 2.496503 13 H 4.169043 2.583106 2.471436 3.390982 4.291602 14 H 2.471451 4.215336 4.169000 2.160500 2.508285 15 C 3.327473 3.818187 2.796461 3.014697 3.811037 16 H 4.341848 4.342220 3.503618 3.363722 4.015421 17 C 2.796557 4.216389 3.327294 2.667856 3.320503 18 H 3.503868 5.032647 4.341750 2.707345 3.008283 19 O 2.397702 4.558449 3.340057 3.783008 4.488032 20 O 3.340114 3.931513 2.397591 4.193900 5.095144 21 C 2.748679 4.357368 2.748648 4.566059 5.435998 22 H 3.747144 5.417607 3.747109 5.518591 6.315928 23 H 2.271485 3.888028 2.271550 4.807557 5.764061 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160477 2.508262 0.000000 14 H 3.390992 4.291607 4.857367 0.000000 15 C 2.668019 3.320635 2.537460 3.639140 0.000000 16 H 2.707421 3.008353 2.412479 4.425214 1.073414 17 C 3.014551 3.810882 3.639033 2.537380 1.400852 18 H 3.363617 4.015253 4.425096 2.412612 2.262945 19 O 4.193830 5.095066 4.459334 2.926942 2.293224 20 O 3.783144 4.488183 2.927142 4.459300 1.412371 21 C 4.566099 5.436050 4.109439 4.109274 2.308935 22 H 5.518638 6.315989 4.971779 4.971599 3.034418 23 H 4.807600 5.764126 4.232657 4.232452 2.998481 16 17 18 19 20 16 H 0.000000 17 C 2.263001 0.000000 18 H 2.833144 1.073428 0.000000 19 O 3.293267 1.412391 2.060097 0.000000 20 O 2.060109 2.293226 3.293207 2.330055 0.000000 21 C 3.230822 2.308943 3.230776 1.452364 1.452374 22 H 3.785797 3.034460 3.785736 2.076551 2.076540 23 H 3.958417 2.998453 3.958389 2.082846 2.082877 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861086 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 -0.703108 -0.770411 1.434436 2 6 0 -1.094111 -1.354840 0.101043 3 6 0 -1.094266 1.354846 0.100987 4 6 0 -0.703114 0.770559 1.434377 5 1 0 -1.421841 -1.142118 2.194469 6 1 0 0.288256 -1.160274 1.741317 7 1 0 -1.421731 1.142328 2.194488 8 1 0 0.288287 1.160471 1.741088 9 6 0 -2.023479 -0.703236 -0.702485 10 1 0 -2.618144 -1.248374 -1.428552 11 6 0 -2.023525 0.703099 -0.702523 12 1 0 -2.618209 1.248129 -1.428662 13 1 0 -0.934857 2.428675 0.008006 14 1 0 -0.934704 -2.428692 0.008241 15 6 0 0.628276 0.700437 -0.996242 16 1 0 0.367942 1.416606 -1.752247 17 6 0 0.628163 -0.700415 -0.996150 18 1 0 0.367941 -1.416538 -1.752259 19 8 0 1.697282 -1.165040 -0.198683 20 8 0 1.697363 1.165015 -0.198738 21 6 0 2.361462 -0.000028 0.358969 22 1 0 3.403327 -0.000057 0.011773 23 1 0 2.218790 -0.000019 1.447222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000775 1.0977944 1.0231543 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.328681113225 -1.455866318788 2.710691985795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.067569793119 -2.560275898109 0.190943266557 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067863633336 2.560287568132 0.190838545099 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 -1.328693423838 1.456146263153 2.710579979634 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 -2.686889365834 -2.158289640126 4.146945402446 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 0.544725333322 -2.192599252777 3.290611352904 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 H7 Shell 7 S 6 bf 19 - 19 -2.686681974208 2.158687918534 4.146981057741 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 H8 Shell 8 S 6 bf 20 - 20 0.544782761596 2.192971924591 3.290179124328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.823822015275 -1.328923092715 -1.327503497140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -4.947575718732 -2.359085697564 -2.699571844907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 -3.823908377560 1.328664037177 -1.327575197016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.947698301069 2.358621591193 -2.699780097356 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 -1.766622981606 4.589529845582 0.015128464283 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 -1.766335238731 -4.589563162489 0.015572437349 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 1.187269159113 1.323633355479 -1.882623667281 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 0.695308673156 2.676996911027 -3.311267344314 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 1.187055532367 -1.323593098460 -1.882451300963 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 0.695307103215 -2.676869595596 -3.311289024464 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 3.207399037114 -2.201606721166 -0.375456093839 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 3.207551568412 2.201559991482 -0.375560411668 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 4.462515927281 -0.000053443505 0.678353689394 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 6.431355147686 -0.000107563983 0.022246918853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.192906142554 -0.000035675096 2.734852772712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3645178435 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300208682E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.95D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.63D-09 Max=8.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97185 -0.94750 1 1 C 1S 0.08108 0.32369 0.02499 -0.30785 -0.28372 2 1PX 0.01142 -0.03523 0.00482 -0.00650 -0.03093 3 1PY 0.01308 0.04997 -0.01503 -0.05626 -0.05013 4 1PZ -0.02366 -0.07933 -0.01047 -0.03812 -0.04064 5 2 C 1S 0.07568 0.34945 0.04555 -0.01413 0.04374 6 1PX 0.01825 -0.03886 0.01518 -0.02021 -0.12741 7 1PY 0.02592 0.10882 -0.00250 -0.00169 0.03213 8 1PZ 0.00111 0.00649 -0.00276 -0.13296 -0.13713 9 3 C 1S 0.07567 0.34944 -0.04560 -0.01420 0.04376 10 1PX 0.01825 -0.03885 -0.01516 -0.02022 -0.12741 11 1PY -0.02592 -0.10882 -0.00249 0.00168 -0.03215 12 1PZ 0.00111 0.00650 0.00276 -0.13295 -0.13715 13 4 C 1S 0.08108 0.32368 -0.02504 -0.30789 -0.28372 14 1PX 0.01142 -0.03523 -0.00481 -0.00650 -0.03093 15 1PY -0.01308 -0.04998 -0.01502 0.05623 0.05012 16 1PZ -0.02366 -0.07932 0.01048 -0.03811 -0.04065 17 5 H 1S 0.02515 0.12582 0.00896 -0.14067 -0.12413 18 6 H 1S 0.04718 0.11257 0.02050 -0.14374 -0.13431 19 7 H 1S 0.02515 0.12582 -0.00898 -0.14069 -0.12414 20 8 H 1S 0.04719 0.11256 -0.02052 -0.14375 -0.13431 21 9 C 1S 0.05036 0.35475 0.01499 0.14084 0.38465 22 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 23 1PY 0.00886 0.06370 -0.01133 0.03193 0.09505 24 1PZ 0.01353 0.07421 0.00400 -0.03794 -0.02307 25 10 H 1S 0.01265 0.10626 0.00632 0.06572 0.16453 26 11 C 1S 0.05036 0.35475 -0.01505 0.14081 0.38468 27 1PX 0.02395 0.08928 -0.00892 0.01438 -0.01172 28 1PY -0.00885 -0.06369 -0.01132 -0.03195 -0.09504 29 1PZ 0.01353 0.07422 -0.00401 -0.03795 -0.02306 30 12 H 1S 0.01265 0.10626 -0.00634 0.06570 0.16454 31 13 H 1S 0.02719 0.11187 -0.02571 0.00008 -0.00056 32 14 H 1S 0.02719 0.11187 0.02570 0.00011 -0.00057 33 15 C 1S 0.29182 0.07908 -0.15746 0.36399 -0.22055 34 1PX 0.13048 -0.09778 -0.11555 -0.00272 -0.01708 35 1PY -0.07006 -0.01765 -0.11104 -0.07829 0.04170 36 1PZ 0.10479 -0.00692 -0.08466 -0.04911 0.00416 37 16 H 1S 0.07242 0.05048 -0.06544 0.16181 -0.08338 38 17 C 1S 0.29181 0.07912 0.15746 0.36400 -0.22055 39 1PX 0.13048 -0.09777 0.11556 -0.00270 -0.01710 40 1PY 0.07006 0.01763 -0.11104 0.07828 -0.04170 41 1PZ 0.10476 -0.00690 0.08466 -0.04913 0.00416 42 18 H 1S 0.07242 0.05050 0.06544 0.16182 -0.08338 43 19 O 1S 0.47129 -0.14684 0.62427 -0.04708 0.05199 44 1PX -0.05740 -0.03530 -0.05466 -0.16520 0.14869 45 1PY 0.21080 -0.05205 0.08859 -0.04779 0.05373 46 1PZ -0.03222 -0.00507 -0.03464 -0.15667 0.10288 47 20 O 1S 0.47133 -0.14694 -0.62422 -0.04709 0.05200 48 1PX -0.05741 -0.03528 0.05467 -0.16519 0.14868 49 1PY -0.21080 0.05207 0.08856 0.04779 -0.05373 50 1PZ -0.03222 -0.00506 0.03465 -0.15668 0.10289 51 21 C 1S 0.33187 -0.11909 0.00004 -0.34963 0.29615 52 1PX -0.15157 0.02325 -0.00002 -0.02437 0.03453 53 1PY 0.00001 -0.00002 -0.25060 0.00000 0.00000 54 1PZ -0.11790 0.04120 0.00000 -0.04428 0.00186 55 22 H 1S 0.10120 -0.04738 0.00001 -0.15742 0.14578 56 23 H 1S 0.10828 -0.02764 0.00001 -0.18249 0.12002 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.23452 -0.02636 0.17094 -0.31604 -0.15478 2 1PX -0.02801 0.02640 -0.01191 -0.02754 -0.03888 3 1PY -0.13935 -0.00031 -0.09394 0.17134 -0.15152 4 1PZ -0.07889 -0.00224 0.00726 -0.03226 -0.19134 5 2 C 1S 0.45395 -0.02354 0.05755 0.06510 0.36562 6 1PX -0.03381 0.04073 -0.02491 -0.17617 0.02621 7 1PY -0.01883 0.00081 0.00323 0.00864 -0.13715 8 1PZ 0.00207 -0.01771 0.11100 -0.23803 -0.01593 9 3 C 1S -0.45395 -0.02355 -0.05760 -0.06515 0.36560 10 1PX 0.03380 0.04073 0.02488 0.17617 0.02624 11 1PY -0.01883 -0.00080 0.00321 0.00865 0.13716 12 1PZ -0.00205 -0.01770 -0.11098 0.23803 -0.01592 13 4 C 1S -0.23450 -0.02635 -0.17092 0.31605 -0.15475 14 1PX 0.02802 0.02641 0.01191 0.02754 -0.03889 15 1PY -0.13935 0.00032 -0.09395 0.17133 0.15152 16 1PZ 0.07891 -0.00225 -0.00722 0.03227 -0.19135 17 5 H 1S 0.11100 -0.02195 0.10081 -0.17611 -0.10278 18 6 H 1S 0.10599 0.00699 0.09155 -0.19324 -0.08799 19 7 H 1S -0.11099 -0.02195 -0.10079 0.17612 -0.10277 20 8 H 1S -0.10597 0.00700 -0.09154 0.19325 -0.08796 21 9 C 1S 0.23770 -0.07765 -0.00968 0.29744 -0.19332 22 1PX 0.07876 0.02542 -0.00872 0.01659 0.17511 23 1PY -0.16943 -0.01739 0.00560 -0.19920 -0.22351 24 1PZ 0.06391 -0.01097 0.02738 -0.01130 0.15040 25 10 H 1S 0.10907 -0.03512 -0.01375 0.19246 -0.13853 26 11 C 1S -0.23771 -0.07766 0.00972 -0.29739 -0.19336 27 1PX -0.07874 0.02542 0.00869 -0.01660 0.17509 28 1PY -0.16944 0.01739 0.00557 -0.19924 0.22350 29 1PZ -0.06390 -0.01097 -0.02739 0.01128 0.15039 30 12 H 1S -0.10907 -0.03512 0.01377 -0.19242 -0.13856 31 13 H 1S -0.21778 -0.00843 -0.01282 -0.01917 0.25249 32 14 H 1S 0.21778 -0.00843 0.01279 0.01914 0.25249 33 15 C 1S -0.08255 0.26143 0.33699 0.09351 -0.04193 34 1PX 0.05058 -0.11500 0.02722 0.02450 -0.06283 35 1PY -0.05900 -0.21538 0.22901 0.06336 0.08148 36 1PZ -0.00118 -0.11224 -0.03618 0.00896 0.03020 37 16 H 1S -0.07187 0.10568 0.25182 0.05400 0.01557 38 17 C 1S 0.08249 0.26144 -0.33696 -0.09351 -0.04198 39 1PX -0.05059 -0.11497 -0.02721 -0.02450 -0.06285 40 1PY -0.05903 0.21537 0.22902 0.06335 -0.08144 41 1PZ 0.00120 -0.11226 0.03616 -0.00897 0.03022 42 18 H 1S 0.07184 0.10569 -0.25180 -0.05399 0.01552 43 19 O 1S -0.09094 -0.37414 0.10977 0.04679 0.03744 44 1PX -0.05511 0.09076 0.28290 0.11637 0.01523 45 1PY -0.02226 0.16765 0.06253 0.02358 -0.03605 46 1PZ -0.02396 0.07006 0.24508 0.06969 0.03436 47 20 O 1S 0.09095 -0.37411 -0.10980 -0.04679 0.03743 48 1PX 0.05513 0.09076 -0.28289 -0.11636 0.01518 49 1PY -0.02227 -0.16766 0.06253 0.02359 0.03606 50 1PZ 0.02399 0.07008 -0.24510 -0.06969 0.03431 51 21 C 1S 0.00003 0.43116 0.00001 0.00000 0.04223 52 1PX 0.00001 0.09799 0.00000 0.00000 0.02503 53 1PY 0.06685 0.00001 -0.27617 -0.10144 -0.00003 54 1PZ 0.00000 0.08082 0.00001 0.00000 0.01773 55 22 H 1S 0.00001 0.23011 0.00001 0.00000 0.03095 56 23 H 1S 0.00002 0.23109 0.00001 0.00000 0.02119 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.03707 -0.02634 0.01676 -0.16836 0.00851 2 1PX 0.01444 0.23285 -0.02047 -0.00301 0.01540 3 1PY -0.03131 -0.06318 -0.14511 0.06474 0.02054 4 1PZ 0.12961 0.02848 0.14809 -0.17457 0.08611 5 2 C 1S -0.02670 -0.01465 0.05582 0.22116 -0.00926 6 1PX 0.01839 0.11319 -0.03104 0.13855 -0.00545 7 1PY -0.12926 -0.12154 -0.29056 -0.17468 -0.02460 8 1PZ -0.03990 -0.06275 0.01509 -0.00380 -0.08078 9 3 C 1S -0.02670 -0.01469 0.05586 -0.22114 -0.00942 10 1PX 0.01838 0.11315 -0.03102 -0.13855 -0.00544 11 1PY 0.12926 0.12154 0.29058 -0.17466 0.02453 12 1PZ -0.03991 -0.06277 0.01505 0.00382 -0.08083 13 4 C 1S 0.03707 -0.02632 0.01673 0.16837 0.00859 14 1PX 0.01444 0.23284 -0.02047 0.00303 0.01546 15 1PY 0.03131 0.06320 0.14511 0.06477 -0.02051 16 1PZ 0.12960 0.02850 0.14806 0.17459 0.08623 17 5 H 1S 0.07538 -0.08125 0.11861 -0.17284 0.03360 18 6 H 1S 0.05290 0.16719 0.04687 -0.12668 0.02196 19 7 H 1S 0.07538 -0.08121 0.11859 0.17286 0.03369 20 8 H 1S 0.05288 0.16721 0.04684 0.12668 0.02206 21 9 C 1S 0.01425 0.02934 0.03589 -0.23070 -0.01933 22 1PX -0.06884 -0.07036 -0.19176 0.12889 0.05213 23 1PY -0.06254 -0.03262 -0.19571 0.13118 -0.06944 24 1PZ -0.11713 -0.16557 -0.15873 0.10408 -0.04288 25 10 H 1S 0.10088 0.11982 0.21945 -0.25445 0.01375 26 11 C 1S 0.01426 0.02938 0.03585 0.23070 -0.01925 27 1PX -0.06884 -0.07038 -0.19175 -0.12891 0.05206 28 1PY 0.06253 0.03262 0.19566 0.13117 0.06949 29 1PZ -0.11714 -0.16559 -0.15873 -0.10410 -0.04299 30 12 H 1S 0.10089 0.11986 0.21941 0.25446 0.01389 31 13 H 1S 0.07858 0.08650 0.20888 -0.24495 0.01428 32 14 H 1S 0.07858 0.08652 0.20885 0.24497 0.01439 33 15 C 1S 0.07135 0.01613 -0.04089 -0.03968 0.02174 34 1PX -0.05315 -0.09270 0.14228 0.10811 -0.25467 35 1PY 0.25474 0.06637 -0.09474 -0.02867 -0.18042 36 1PZ -0.25140 0.13361 0.03159 0.05796 -0.20312 37 16 H 1S 0.26672 0.00224 -0.09420 -0.08640 0.07233 38 17 C 1S 0.07134 0.01614 -0.04091 0.03967 0.02159 39 1PX -0.05314 -0.09269 0.14230 -0.10804 -0.25452 40 1PY -0.25475 -0.06634 0.09472 -0.02869 0.18052 41 1PZ -0.25137 0.13364 0.03157 -0.05791 -0.20294 42 18 H 1S 0.26671 0.00221 -0.09419 0.08637 0.07208 43 19 O 1S 0.14363 -0.00054 -0.12566 -0.02639 0.15322 44 1PX 0.11165 -0.23591 0.02281 0.12733 0.31770 45 1PY -0.27360 -0.06622 0.21346 0.04267 -0.00408 46 1PZ -0.09823 0.21838 -0.10829 0.11785 0.29401 47 20 O 1S 0.14363 -0.00052 -0.12567 0.02633 0.15318 48 1PX 0.11171 -0.23591 0.02280 -0.12735 0.31786 49 1PY 0.27359 0.06626 -0.21349 0.04264 0.00400 50 1PZ -0.09821 0.21837 -0.10827 -0.11796 0.29417 51 21 C 1S 0.09886 0.01922 -0.03060 0.00002 -0.14284 52 1PX 0.32123 -0.22112 -0.05173 0.00005 -0.31599 53 1PY 0.00001 0.00001 0.00001 -0.15660 0.00012 54 1PZ 0.05323 0.41440 -0.23576 -0.00004 -0.15173 55 22 H 1S 0.23987 -0.20491 -0.00453 0.00005 -0.25922 56 23 H 1S 0.07025 0.30830 -0.16746 -0.00002 -0.15711 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.07160 0.02981 -0.00610 0.03420 0.00920 2 1PX -0.03921 0.37889 -0.19590 -0.19725 -0.07117 3 1PY 0.02612 0.00863 -0.26778 0.01269 0.07338 4 1PZ -0.10057 -0.20933 -0.22516 -0.13315 -0.00880 5 2 C 1S 0.11597 0.02139 0.01447 0.08574 0.00380 6 1PX -0.01805 0.20344 0.15326 -0.15800 -0.00610 7 1PY -0.06131 0.01628 -0.04527 0.38782 0.01144 8 1PZ 0.04908 0.02944 0.35746 0.06298 -0.01683 9 3 C 1S -0.11596 0.02141 0.01447 -0.08575 0.00384 10 1PX 0.01809 0.20346 0.15327 0.15796 -0.00619 11 1PY -0.06134 -0.01620 0.04530 0.38785 -0.01170 12 1PZ -0.04895 0.02942 0.35747 -0.06310 -0.01681 13 4 C 1S 0.07159 0.02977 -0.00610 -0.03422 0.00923 14 1PX 0.03924 0.37889 -0.19590 0.19720 -0.07126 15 1PY 0.02617 -0.00865 0.26776 0.01282 -0.07339 16 1PZ 0.10042 -0.20938 -0.22519 0.13329 -0.00887 17 5 H 1S -0.07035 -0.26059 0.04169 0.04032 0.01847 18 6 H 1S -0.08451 0.18898 -0.10310 -0.14745 -0.06231 19 7 H 1S 0.07029 -0.26061 0.04165 -0.04019 0.01848 20 8 H 1S 0.08449 0.18897 -0.10309 0.14746 -0.06238 21 9 C 1S -0.05170 0.00179 -0.00947 0.01730 -0.01886 22 1PX 0.03364 0.00222 -0.24120 0.18620 -0.03796 23 1PY 0.02476 0.11411 0.27990 0.02399 -0.16966 24 1PZ 0.07528 -0.12493 -0.07041 0.24704 -0.07118 25 10 H 1S -0.08440 0.01876 0.02539 -0.19949 0.10409 26 11 C 1S 0.05172 0.00177 -0.00945 -0.01730 -0.01885 27 1PX -0.03372 0.00224 -0.24120 -0.18611 -0.03784 28 1PY 0.02463 -0.11412 -0.27991 0.02394 0.16963 29 1PZ -0.07525 -0.12492 -0.07042 -0.24705 -0.07105 30 12 H 1S 0.08439 0.01874 0.02543 0.19945 0.10396 31 13 H 1S -0.09276 0.02013 0.03739 0.26622 -0.01294 32 14 H 1S 0.09275 0.02007 0.03741 -0.26621 -0.01276 33 15 C 1S 0.19174 -0.03207 0.03616 -0.03518 0.06866 34 1PX -0.17334 -0.05634 -0.03749 -0.02216 -0.08310 35 1PY 0.11853 -0.02005 -0.06593 -0.00354 -0.37830 36 1PZ -0.25288 0.04589 -0.06034 0.03286 0.18571 37 16 H 1S 0.31454 -0.03732 0.01931 -0.02171 -0.23005 38 17 C 1S -0.19176 -0.03203 0.03619 0.03522 0.06862 39 1PX 0.17354 -0.05638 -0.03748 0.02210 -0.08307 40 1PY 0.11837 0.02004 0.06592 -0.00330 0.37833 41 1PZ 0.25306 0.04586 -0.06038 -0.03267 0.18570 42 18 H 1S -0.31460 -0.03728 0.01936 0.02153 -0.23009 43 19 O 1S 0.08263 0.00327 0.04430 -0.01777 0.12842 44 1PX -0.27887 0.12103 0.04549 0.06770 -0.01418 45 1PY -0.12346 0.01066 -0.06043 0.07612 -0.29023 46 1PZ -0.16021 -0.06699 0.07987 -0.10104 0.06311 47 20 O 1S -0.08277 0.00328 0.04433 0.01784 0.12837 48 1PX 0.27862 0.12099 0.04545 -0.06776 -0.01417 49 1PY -0.12353 -0.01064 0.06048 0.07632 0.29011 50 1PZ 0.15998 -0.06702 0.07986 0.10105 0.06309 51 21 C 1S 0.00006 -0.04243 -0.00936 -0.00002 -0.06157 52 1PX 0.00014 0.16929 -0.03560 0.00015 0.35321 53 1PY 0.33309 -0.00004 -0.00003 -0.03271 0.00002 54 1PZ -0.00001 -0.31620 0.06647 0.00003 0.10011 55 22 H 1S 0.00012 0.16520 -0.04646 0.00010 0.20862 56 23 H 1S 0.00002 -0.24260 0.03330 -0.00001 -0.00029 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 1 1 C 1S -0.07685 -0.00370 0.01635 0.00299 -0.02703 2 1PX 0.10266 0.10193 0.21850 0.19446 -0.21473 3 1PY -0.35711 0.00639 0.01107 -0.07754 0.01847 4 1PZ 0.27605 -0.05679 -0.11463 -0.09567 0.33317 5 2 C 1S -0.01075 0.00471 0.01377 0.01674 -0.03818 6 1PX -0.03080 0.05488 0.08404 -0.21093 -0.15270 7 1PY -0.07762 0.05129 0.21808 0.03130 -0.11173 8 1PZ -0.09084 -0.01559 -0.06886 0.11263 -0.19969 9 3 C 1S -0.01071 -0.00472 -0.01376 0.01672 0.03819 10 1PX -0.03083 -0.05487 -0.08390 -0.21092 0.15277 11 1PY 0.07742 0.05134 0.21809 -0.03114 -0.11164 12 1PZ -0.09085 0.01549 0.06880 0.11259 0.19962 13 4 C 1S -0.07684 0.00364 -0.01634 0.00299 0.02703 14 1PX 0.10262 -0.10191 -0.21864 0.19437 0.21471 15 1PY 0.35713 0.00665 0.01100 0.07754 0.01838 16 1PZ 0.27593 0.05705 0.11467 -0.09554 -0.33315 17 5 H 1S 0.14186 -0.08126 -0.16232 -0.13146 0.28051 18 6 H 1S 0.17759 0.06035 0.14733 0.14004 -0.08585 19 7 H 1S 0.14186 0.08142 0.16240 -0.13133 -0.28051 20 8 H 1S 0.17753 -0.06026 -0.14746 0.14001 0.08586 21 9 C 1S 0.04983 0.01918 0.03625 0.03287 -0.03488 22 1PX 0.14910 0.00550 0.09592 -0.12825 0.11431 23 1PY 0.27625 -0.00573 0.00191 -0.13897 0.00589 24 1PZ 0.14274 -0.02207 0.01910 0.20987 0.11045 25 10 H 1S -0.21416 0.02195 -0.03015 0.02045 -0.14132 26 11 C 1S 0.04984 -0.01914 -0.03628 0.03284 0.03488 27 1PX 0.14921 -0.00538 -0.09586 -0.12833 -0.11422 28 1PY -0.27624 -0.00593 0.00183 0.13897 0.00581 29 1PZ 0.14286 0.02214 -0.01926 0.20980 -0.11054 30 12 H 1S -0.21424 -0.02210 0.03016 0.02048 0.14129 31 13 H 1S 0.05413 0.03198 0.14367 -0.05209 -0.06756 32 14 H 1S 0.05426 -0.03193 -0.14365 -0.05219 0.06763 33 15 C 1S 0.01092 -0.07848 0.00360 -0.01106 -0.01932 34 1PX 0.00335 -0.06752 0.17471 0.23585 0.05473 35 1PY -0.12819 0.02943 -0.03150 -0.18109 -0.01858 36 1PZ 0.04976 -0.19008 -0.06360 -0.23237 -0.04648 37 16 H 1S -0.08651 0.08716 -0.01578 -0.03594 -0.01341 38 17 C 1S 0.01083 0.07851 -0.00357 -0.01109 0.01932 39 1PX 0.00329 0.06747 -0.17485 0.23581 -0.05466 40 1PY 0.12817 0.02956 -0.03155 0.18104 -0.01850 41 1PZ 0.04963 0.19020 0.06371 -0.23232 0.04645 42 18 H 1S -0.08646 -0.08726 0.01577 -0.03591 0.01335 43 19 O 1S 0.02847 -0.18109 0.07009 0.03584 0.00047 44 1PX 0.00020 -0.24863 -0.19519 0.15011 -0.21359 45 1PY -0.07272 0.52850 -0.27049 -0.08536 -0.00778 46 1PZ -0.00815 0.11966 0.37902 -0.16065 0.27534 47 20 O 1S 0.02831 0.18111 -0.07009 0.03584 -0.00046 48 1PX 0.00005 0.24864 0.19516 0.15031 0.21366 49 1PY 0.07224 0.52855 -0.27054 0.08532 -0.00778 50 1PZ -0.00811 -0.11965 -0.37893 -0.16088 -0.27541 51 21 C 1S -0.03248 -0.00001 0.00000 -0.04675 -0.00001 52 1PX 0.11597 0.00007 0.00000 -0.07388 -0.00001 53 1PY 0.00010 -0.21960 0.07721 0.00001 -0.00725 54 1PZ -0.00498 -0.00003 -0.00004 0.24117 0.00005 55 22 H 1S 0.07132 0.00006 0.00002 -0.15807 -0.00003 56 23 H 1S -0.01919 -0.00004 -0.00004 0.20764 0.00004 26 27 28 29 30 O O O O O Eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -0.30190 1 1 C 1S 0.00807 0.01465 -0.01373 0.02605 0.02736 2 1PX 0.32678 -0.01972 0.07666 -0.12535 -0.00617 3 1PY 0.01032 0.38218 0.14734 0.01174 0.00331 4 1PZ 0.20210 0.03904 0.03462 0.04599 -0.06224 5 2 C 1S 0.00360 0.02605 -0.03119 0.05271 0.01086 6 1PX -0.09075 0.07447 -0.17469 0.41417 -0.05018 7 1PY -0.00825 -0.27525 -0.13432 0.14890 -0.02062 8 1PZ -0.29384 -0.06804 0.05937 -0.25757 0.04332 9 3 C 1S -0.00359 0.02604 -0.03117 -0.05272 0.01065 10 1PX 0.09069 0.07447 -0.17471 -0.41402 -0.05174 11 1PY -0.00827 0.27526 0.13434 0.14884 0.02120 12 1PZ 0.29388 -0.06810 0.05942 0.25741 0.04429 13 4 C 1S -0.00807 0.01464 -0.01373 -0.02615 0.02725 14 1PX -0.32676 -0.01983 0.07672 0.12538 -0.00573 15 1PY 0.01036 -0.38218 -0.14733 0.01175 -0.00328 16 1PZ -0.20210 0.03914 0.03457 -0.04576 -0.06238 17 5 H 1S -0.05959 -0.06500 -0.07328 0.13462 -0.02426 18 6 H 1S 0.27553 -0.10658 0.02087 -0.09892 0.00315 19 7 H 1S 0.05954 -0.06491 -0.07333 -0.13453 -0.02475 20 8 H 1S -0.27548 -0.10665 0.02091 0.09893 0.00352 21 9 C 1S -0.00168 -0.00100 0.02780 -0.00682 0.00552 22 1PX 0.20924 0.01062 -0.31975 0.19305 0.24342 23 1PY -0.00617 0.28806 0.03894 0.04060 0.02313 24 1PZ 0.14601 -0.02162 0.34859 -0.26042 -0.20021 25 10 H 1S -0.18278 -0.11886 -0.04915 0.04892 -0.01163 26 11 C 1S 0.00168 -0.00101 0.02780 0.00680 0.00554 27 1PX -0.20926 0.01066 -0.31981 -0.19399 0.24265 28 1PY -0.00613 -0.28807 -0.03894 0.04067 -0.02297 29 1PZ -0.14597 -0.02162 0.34858 0.26116 -0.19920 30 12 H 1S 0.18281 -0.11886 -0.04912 -0.04888 -0.01181 31 13 H 1S -0.01705 0.26598 0.07856 0.03206 0.01833 32 14 H 1S 0.01699 0.26598 0.07855 -0.03213 0.01821 33 15 C 1S 0.03267 -0.02035 0.04820 -0.00234 -0.06838 34 1PX -0.06042 0.09810 -0.06347 0.12941 0.33627 35 1PY 0.03047 -0.11264 0.04023 0.01506 -0.09814 36 1PZ 0.00813 -0.05165 0.00322 -0.16735 -0.30452 37 16 H 1S 0.04388 -0.06272 0.06763 0.09646 0.01259 38 17 C 1S -0.03267 -0.02038 0.04822 0.00261 -0.06845 39 1PX 0.06041 0.09815 -0.06348 -0.13063 0.33579 40 1PY 0.03046 0.11264 -0.04024 0.01473 0.09814 41 1PZ -0.00811 -0.05167 0.00320 0.16846 -0.30387 42 18 H 1S -0.04388 -0.06273 0.06766 -0.09655 0.01226 43 19 O 1S -0.00472 0.01625 -0.00315 0.00602 0.00174 44 1PX 0.13245 0.10051 -0.18316 0.10362 -0.23866 45 1PY 0.03937 -0.03583 -0.00336 -0.00164 -0.01283 46 1PZ -0.22879 -0.12382 0.28276 -0.12231 0.30117 47 20 O 1S 0.00472 0.01627 -0.00315 -0.00602 0.00172 48 1PX -0.13248 0.10043 -0.18310 -0.10266 -0.23905 49 1PY 0.03938 0.03586 0.00336 -0.00167 0.01287 50 1PZ 0.22878 -0.12368 0.28263 0.12113 0.30162 51 21 C 1S 0.00000 -0.01466 0.00327 0.00004 -0.02336 52 1PX 0.00001 -0.04335 0.09899 -0.00019 0.09255 53 1PY 0.01704 0.00000 -0.00001 0.00796 0.00001 54 1PZ -0.00001 0.14756 -0.17303 0.00009 -0.04134 55 22 H 1S 0.00001 -0.09697 0.16401 -0.00027 0.13195 56 23 H 1S 0.00000 0.12830 -0.19053 0.00025 -0.12305 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 1 1 C 1S 0.02886 -0.02129 0.00256 0.00748 0.00622 2 1PX -0.01687 -0.01449 0.01597 0.00830 0.00962 3 1PY -0.02890 -0.02192 0.00744 -0.00518 0.08131 4 1PZ -0.06285 0.03192 0.01851 0.00201 0.03775 5 2 C 1S 0.01131 0.08554 0.00783 0.00913 0.06427 6 1PX 0.00708 0.46492 0.03572 0.02504 0.33843 7 1PY 0.00601 0.16422 0.01004 0.00575 0.12357 8 1PZ -0.02133 -0.29579 -0.01345 -0.01311 -0.18232 9 3 C 1S -0.01206 0.08540 -0.00783 0.00913 -0.06422 10 1PX -0.01116 0.46491 -0.03576 0.02507 -0.33834 11 1PY 0.00745 -0.16419 0.01005 -0.00576 0.12354 12 1PZ 0.02392 -0.29560 0.01347 -0.01313 0.18226 13 4 C 1S -0.02866 -0.02155 -0.00256 0.00748 -0.00623 14 1PX 0.01701 -0.01434 -0.01597 0.00830 -0.00962 15 1PY -0.02908 0.02166 0.00743 0.00517 0.08130 16 1PZ 0.06254 0.03247 -0.01851 0.00201 -0.03775 17 5 H 1S -0.01131 0.08939 0.00337 -0.00193 0.06962 18 6 H 1S -0.00475 -0.03920 -0.00509 -0.00523 -0.02795 19 7 H 1S 0.01053 0.08950 -0.00338 -0.00192 -0.06960 20 8 H 1S 0.00509 -0.03917 0.00510 -0.00523 0.02795 21 9 C 1S -0.00948 -0.00188 -0.00058 -0.00891 0.03851 22 1PX 0.29827 -0.20651 -0.10870 -0.02408 -0.31763 23 1PY 0.01263 -0.04187 0.00401 0.00090 -0.00244 24 1PZ -0.26600 0.19335 0.08892 0.01221 0.31255 25 10 H 1S 0.00541 0.03715 0.00099 0.00224 0.00832 26 11 C 1S 0.00950 -0.00178 0.00058 -0.00890 -0.03850 27 1PX -0.29642 -0.20921 0.10871 -0.02409 0.31763 28 1PY 0.01225 0.04198 0.00401 -0.00090 -0.00243 29 1PZ 0.26426 0.19574 -0.08893 0.01223 -0.31251 30 12 H 1S -0.00574 0.03710 -0.00099 0.00224 -0.00831 31 13 H 1S -0.00995 -0.01216 -0.00010 -0.00023 -0.02690 32 14 H 1S 0.01007 -0.01209 0.00011 -0.00023 0.02688 33 15 C 1S 0.14039 -0.03541 0.06169 -0.14435 0.06307 34 1PX -0.31094 0.19888 0.31343 -0.23748 -0.26489 35 1PY 0.11519 -0.02743 0.14000 -0.08397 0.03811 36 1PZ 0.38483 -0.12536 0.09160 -0.18435 0.18816 37 16 H 1S -0.09960 -0.03854 -0.08550 0.01405 -0.01663 38 17 C 1S -0.14013 -0.03670 -0.06165 -0.14433 -0.06312 39 1PX 0.30914 0.20156 -0.31341 -0.23760 0.26495 40 1PY 0.11492 0.02841 0.14000 0.08400 0.03810 41 1PZ -0.38366 -0.12871 -0.09159 -0.18433 -0.18818 42 18 H 1S 0.09998 -0.03766 0.08547 0.01404 0.01666 43 19 O 1S 0.05057 -0.01086 0.19322 0.16565 -0.01845 44 1PX -0.11894 -0.00039 0.03130 -0.12046 -0.04344 45 1PY 0.08189 -0.01315 0.30100 0.40808 -0.02589 46 1PZ 0.10287 0.07398 0.01358 -0.07674 0.05653 47 20 O 1S -0.05047 -0.01132 -0.19324 0.16561 0.01847 48 1PX 0.11896 0.00063 -0.03128 -0.12049 0.04347 49 1PY 0.08175 0.01391 0.30109 -0.40801 -0.02597 50 1PZ -0.10355 0.07310 -0.01358 -0.07673 -0.05650 51 21 C 1S 0.00005 -0.01097 0.00004 -0.32598 -0.00004 52 1PX -0.00003 0.00954 -0.00003 0.35102 0.00005 53 1PY 0.16377 0.00075 0.65035 0.00005 -0.04098 54 1PZ -0.00008 0.01919 -0.00004 0.29222 0.00004 55 22 H 1S -0.00003 0.00630 0.00000 0.09260 0.00000 56 23 H 1S 0.00011 -0.02481 -0.00002 0.08410 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 1 1 C 1S 0.00011 0.14773 -0.13343 0.01457 -0.01618 2 1PX 0.00533 0.02832 0.10863 -0.00317 0.00088 3 1PY 0.00056 0.60261 0.09775 0.00717 -0.01901 4 1PZ 0.00448 0.10812 0.40905 -0.01343 0.01148 5 2 C 1S -0.00418 0.07540 0.17605 -0.00234 0.00745 6 1PX -0.02843 -0.05752 0.15631 0.00847 -0.00459 7 1PY -0.00639 0.13094 0.13340 0.00881 0.00540 8 1PZ 0.01759 0.15168 0.39508 -0.02088 0.00648 9 3 C 1S -0.00417 -0.07540 0.17603 0.00236 -0.00746 10 1PX -0.02839 0.05751 0.15631 -0.00848 0.00462 11 1PY 0.00637 0.13092 -0.13334 0.00882 0.00537 12 1PZ 0.01756 -0.15168 0.39502 0.02091 -0.00648 13 4 C 1S 0.00012 -0.14774 -0.13337 -0.01458 0.01617 14 1PX 0.00533 -0.02834 0.10867 0.00318 -0.00088 15 1PY -0.00057 0.60260 -0.09776 0.00716 -0.01901 16 1PZ 0.00447 -0.10815 0.40898 0.01346 -0.01147 17 5 H 1S -0.00262 0.03864 -0.11099 0.00020 -0.00325 18 6 H 1S -0.00277 0.06792 -0.10962 -0.00048 0.00335 19 7 H 1S -0.00261 -0.03864 -0.11100 -0.00022 0.00325 20 8 H 1S -0.00277 -0.06791 -0.10960 0.00048 -0.00335 21 9 C 1S 0.00537 -0.00983 -0.00042 0.00022 0.00457 22 1PX 0.01872 0.02551 0.10639 -0.02160 -0.01261 23 1PY 0.00260 0.12896 -0.01435 0.01567 0.02384 24 1PZ -0.01338 -0.06660 0.06649 0.00847 0.00406 25 10 H 1S -0.00348 0.06589 0.14794 -0.00090 0.00664 26 11 C 1S 0.00538 0.00983 -0.00043 -0.00023 -0.00457 27 1PX 0.01869 -0.02552 0.10635 0.02160 0.01261 28 1PY -0.00260 0.12897 0.01434 0.01567 0.02385 29 1PZ -0.01335 0.06660 0.06651 -0.00847 -0.00404 30 12 H 1S -0.00348 -0.06589 0.14794 0.00090 -0.00662 31 13 H 1S -0.00470 -0.14436 0.00277 -0.00080 -0.01743 32 14 H 1S -0.00470 0.14436 0.00277 0.00078 0.01747 33 15 C 1S 0.13381 -0.00736 0.00389 0.41095 -0.29489 34 1PX 0.25379 0.00718 0.00309 0.27590 0.17503 35 1PY 0.11317 0.00825 0.00497 -0.13028 0.48630 36 1PZ 0.25969 -0.00856 -0.01795 0.14445 0.20253 37 16 H 1S 0.13066 -0.00641 -0.01165 -0.10771 0.13446 38 17 C 1S 0.13383 0.00736 0.00390 -0.41089 0.29485 39 1PX 0.25373 -0.00717 0.00312 -0.27596 -0.17493 40 1PY -0.11315 0.00825 -0.00497 -0.13032 0.48636 41 1PZ 0.25971 0.00857 -0.01794 -0.14441 -0.20259 42 18 H 1S 0.13066 0.00641 -0.01164 0.10765 -0.13440 43 19 O 1S -0.02540 0.00023 0.00244 0.02541 0.02591 44 1PX 0.32084 0.00211 -0.00717 -0.28743 -0.16779 45 1PY 0.14888 -0.00095 -0.00007 0.02098 -0.09288 46 1PZ 0.23273 -0.00211 0.00147 -0.23105 -0.11918 47 20 O 1S -0.02542 -0.00023 0.00244 -0.02542 -0.02592 48 1PX 0.32082 -0.00211 -0.00719 0.28744 0.16776 49 1PY -0.14887 -0.00095 0.00007 0.02097 -0.09287 50 1PZ 0.23276 0.00211 0.00145 0.23107 0.11919 51 21 C 1S -0.25700 0.00000 0.03045 -0.00001 0.00000 52 1PX 0.34783 0.00000 0.00258 -0.00001 -0.00003 53 1PY 0.00001 0.00208 0.00001 -0.36510 -0.25738 54 1PZ 0.27881 0.00000 0.02425 0.00000 0.00000 55 22 H 1S -0.08987 0.00000 -0.01692 0.00000 0.00002 56 23 H 1S -0.06634 0.00000 -0.03550 0.00001 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 1 1 C 1S -0.05754 0.27265 -0.03012 0.01626 -0.05817 2 1PX -0.09059 -0.09631 -0.06508 0.05160 -0.14002 3 1PY 0.03128 0.15983 -0.14991 -0.00951 0.02732 4 1PZ 0.03425 -0.41107 -0.08434 -0.01294 0.14296 5 2 C 1S 0.03138 -0.17597 0.02105 -0.01072 0.30876 6 1PX 0.00450 -0.11500 -0.19573 -0.00412 -0.18061 7 1PY 0.03638 -0.13560 0.15534 -0.01690 0.21206 8 1PZ 0.01754 -0.32008 -0.19978 0.00332 -0.11325 9 3 C 1S 0.03127 0.17597 -0.02092 -0.01073 0.30874 10 1PX 0.00444 0.11507 0.19566 -0.00412 -0.18059 11 1PY -0.03631 -0.13556 0.15529 0.01692 -0.21216 12 1PZ 0.01736 0.32018 0.19974 0.00331 -0.11322 13 4 C 1S -0.05738 -0.27269 0.03009 0.01628 -0.05822 14 1PX -0.09063 0.09638 0.06509 0.05159 -0.13999 15 1PY -0.03137 0.15984 -0.14991 0.00950 -0.02723 16 1PZ 0.03404 0.41109 0.08441 -0.01297 0.14302 17 5 H 1S -0.04353 0.07212 -0.01844 0.03374 -0.15626 18 6 H 1S 0.09996 0.05177 0.06769 -0.05455 0.17878 19 7 H 1S -0.04349 -0.07210 0.01841 0.03374 -0.15626 20 8 H 1S 0.09998 -0.05180 -0.06767 -0.05454 0.17878 21 9 C 1S -0.02206 -0.08069 0.09320 0.01056 -0.16814 22 1PX -0.00862 -0.09438 -0.14026 0.00812 -0.26114 23 1PY 0.01276 -0.13675 0.53665 -0.00545 0.11073 24 1PZ -0.01061 -0.03753 -0.07874 0.00405 -0.25807 25 10 H 1S 0.01499 -0.10614 0.07524 -0.00473 -0.13725 26 11 C 1S -0.02210 0.08069 -0.09326 0.01055 -0.16804 27 1PX -0.00867 0.09445 0.14012 0.00812 -0.26111 28 1PY -0.01270 -0.13674 0.53662 0.00549 -0.11098 29 1PZ -0.01063 0.03760 0.07862 0.00405 -0.25806 30 12 H 1S 0.01494 0.10621 -0.07528 -0.00475 -0.13722 31 13 H 1S 0.01038 -0.00197 -0.16734 -0.00731 -0.02032 32 14 H 1S 0.01036 0.00198 0.16733 -0.00730 -0.02042 33 15 C 1S 0.00511 -0.02528 0.00155 0.00374 0.02888 34 1PX 0.04781 0.01224 -0.01990 0.00602 0.00730 35 1PY 0.01031 0.02854 -0.01492 0.00471 0.02632 36 1PZ 0.04071 -0.01970 -0.01710 0.02318 -0.03451 37 16 H 1S 0.03386 0.00189 -0.00467 0.01219 -0.05925 38 17 C 1S 0.00509 0.02529 -0.00153 0.00372 0.02891 39 1PX 0.04784 -0.01220 0.01991 0.00603 0.00732 40 1PY -0.01033 0.02854 -0.01494 -0.00474 -0.02630 41 1PZ 0.04071 0.01973 0.01709 0.02319 -0.03455 42 18 H 1S 0.03388 -0.00187 0.00465 0.01220 -0.05928 43 19 O 1S -0.03143 -0.00024 -0.00371 -0.00743 0.00261 44 1PX 0.04991 0.00674 0.01448 0.06626 0.00180 45 1PY -0.00663 -0.00506 0.00133 -0.00129 0.00426 46 1PZ 0.05713 -0.00274 0.00994 -0.04645 -0.00232 47 20 O 1S -0.03143 0.00022 0.00371 -0.00743 0.00261 48 1PX 0.04989 -0.00671 -0.01448 0.06626 0.00180 49 1PY 0.00664 -0.00505 0.00133 0.00128 -0.00426 50 1PZ 0.05712 0.00277 -0.00993 -0.04645 -0.00232 51 21 C 1S -0.48805 -0.00014 0.00001 -0.11364 0.05437 52 1PX -0.20093 -0.00007 0.00001 -0.47988 -0.00349 53 1PY 0.00002 0.00185 0.01685 0.00001 0.00000 54 1PZ -0.33571 -0.00009 -0.00001 0.44873 0.08359 55 22 H 1S 0.40701 0.00013 -0.00002 0.61677 -0.00834 56 23 H 1S 0.60032 0.00017 0.00000 -0.37980 -0.12476 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.06152 -0.02223 -0.00190 -0.08798 -0.12989 2 1PX 0.38356 -0.04426 -0.01779 -0.08842 0.04491 3 1PY 0.03417 0.00034 0.01900 0.01885 0.04124 4 1PZ -0.05096 0.01765 0.00391 0.06447 -0.09304 5 2 C 1S 0.17503 -0.02302 0.06703 0.33512 -0.16748 6 1PX -0.11654 -0.00412 -0.02396 -0.12704 -0.11206 7 1PY 0.05905 0.10411 -0.02179 -0.00560 0.31632 8 1PZ -0.00172 -0.01718 -0.02748 -0.12874 -0.00111 9 3 C 1S 0.17504 -0.02299 -0.06704 -0.33512 -0.16755 10 1PX -0.11656 -0.00413 0.02394 0.12706 -0.11204 11 1PY -0.05906 -0.10409 -0.02189 -0.00543 -0.31627 12 1PZ -0.00176 -0.01716 0.02748 0.12878 -0.00103 13 4 C 1S -0.06150 -0.02223 0.00188 0.08803 -0.12986 14 1PX 0.38356 -0.04428 0.01782 0.08843 0.04504 15 1PY -0.03416 -0.00036 0.01900 0.01887 -0.04125 16 1PZ -0.05105 0.01767 -0.00390 -0.06448 -0.09311 17 5 H 1S 0.35509 -0.02564 -0.00712 -0.03094 0.17565 18 6 H 1S -0.30653 0.05258 0.02901 0.14673 0.08192 19 7 H 1S 0.35510 -0.02566 0.00715 0.03091 0.17576 20 8 H 1S -0.30655 0.05261 -0.02903 -0.14679 0.08180 21 9 C 1S -0.04252 -0.04743 -0.05178 -0.41136 -0.17393 22 1PX -0.12527 -0.01528 -0.02699 -0.12981 0.04903 23 1PY 0.03198 0.02176 0.00569 -0.04708 0.09445 24 1PZ -0.14397 0.00547 -0.02691 -0.08501 0.05058 25 10 H 1S -0.11817 0.03726 0.01896 0.18669 0.22846 26 11 C 1S -0.04253 -0.04746 0.05173 0.41142 -0.17381 27 1PX -0.12528 -0.01528 0.02697 0.12985 0.04909 28 1PY -0.03205 -0.02176 0.00567 -0.04703 -0.09451 29 1PZ -0.14400 0.00545 0.02692 0.08505 0.05062 30 12 H 1S -0.11816 0.03727 -0.01893 -0.18671 0.22844 31 13 H 1S -0.06440 0.10233 0.05971 0.25942 0.41766 32 14 H 1S -0.06440 0.10236 -0.05962 -0.25956 0.41764 33 15 C 1S -0.03056 -0.29935 -0.11920 0.02610 0.05789 34 1PX 0.01382 0.04556 0.09094 -0.03657 -0.01150 35 1PY -0.02692 -0.27533 -0.34103 0.06161 0.06121 36 1PZ 0.01908 0.18575 0.31134 -0.03638 -0.03985 37 16 H 1S 0.05932 0.50078 0.49282 -0.08524 -0.10782 38 17 C 1S -0.03058 -0.29955 0.11884 -0.02609 0.05787 39 1PX 0.01383 0.04560 -0.09087 0.03657 -0.01147 40 1PY 0.02698 0.27564 -0.34071 0.06161 -0.06122 41 1PZ 0.01913 0.18616 -0.31113 0.03637 -0.03985 42 18 H 1S 0.05941 0.50137 -0.49223 0.08523 -0.10780 43 19 O 1S -0.00320 -0.00214 0.02447 -0.00471 0.00109 44 1PX -0.01073 -0.05550 -0.00732 -0.00393 0.01492 45 1PY -0.01182 -0.04693 0.05370 -0.01102 0.01362 46 1PZ 0.01086 -0.06297 0.02681 -0.00334 0.00599 47 20 O 1S -0.00320 -0.00211 -0.02448 0.00471 0.00109 48 1PX -0.01073 -0.05550 0.00726 0.00393 0.01491 49 1PY 0.01181 0.04688 0.05376 -0.01102 -0.01362 50 1PZ 0.01087 -0.06292 -0.02688 0.00334 0.00598 51 21 C 1S -0.04660 0.07708 0.00004 0.00000 0.00081 52 1PX 0.00428 -0.02595 -0.00002 0.00000 0.01177 53 1PY -0.00001 -0.00003 0.05827 -0.01136 0.00000 54 1PZ -0.09261 -0.00556 -0.00002 -0.00001 0.02574 55 22 H 1S 0.00036 -0.02401 -0.00001 0.00000 -0.00366 56 23 H 1S 0.13174 -0.04748 -0.00001 0.00001 -0.03071 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 1 1 C 1S -0.07008 -0.17829 0.07959 -0.34690 -0.20277 2 1PX 0.43292 -0.02842 0.05007 -0.12575 0.04763 3 1PY 0.01644 0.11685 -0.09673 0.06368 -0.05404 4 1PZ -0.14261 -0.10107 -0.01071 -0.21320 -0.00601 5 2 C 1S 0.09357 0.18462 -0.18505 -0.09364 0.00780 6 1PX -0.07724 -0.02562 -0.05275 0.08336 -0.07874 7 1PY -0.05226 -0.20413 0.20871 -0.04573 0.32539 8 1PZ -0.00139 -0.03750 -0.03990 0.08574 0.03256 9 3 C 1S -0.09364 0.18453 0.18514 0.09366 -0.00777 10 1PX 0.07720 -0.02563 0.05276 -0.08330 0.07863 11 1PY -0.05236 0.20403 0.20881 -0.04573 0.32543 12 1PZ 0.00139 -0.03756 0.03987 -0.08565 -0.03275 13 4 C 1S 0.07007 -0.17829 -0.07972 0.34671 0.20305 14 1PX -0.43287 -0.02848 -0.05010 0.12572 -0.04758 15 1PY 0.01645 -0.11683 -0.09681 0.06359 -0.05388 16 1PZ 0.14264 -0.10108 0.01068 0.21313 0.00609 17 5 H 1S 0.40623 0.17552 -0.04254 0.27855 0.13868 18 6 H 1S -0.28219 0.19455 -0.11900 0.37986 0.07831 19 7 H 1S -0.40619 0.17550 0.04264 -0.27841 -0.13888 20 8 H 1S 0.28218 0.19458 0.11913 -0.37966 -0.07857 21 9 C 1S -0.04176 -0.20576 -0.31086 0.03040 -0.08657 22 1PX -0.00136 0.08884 0.15966 0.15230 -0.20051 23 1PY 0.09057 0.18004 -0.10867 0.02335 -0.25328 24 1PZ -0.01826 0.10942 0.19190 0.14810 -0.24501 25 10 H 1S 0.06351 0.32999 0.35437 0.14229 -0.27476 26 11 C 1S 0.04174 -0.20592 0.31079 -0.03032 0.08642 27 1PX 0.00136 0.08893 -0.15962 -0.15231 0.20054 28 1PY 0.09056 -0.17997 -0.10876 0.02339 -0.25338 29 1PZ 0.01826 0.10955 -0.19187 -0.14813 0.24509 30 12 H 1S -0.06348 0.33018 -0.35426 -0.14239 0.27495 31 13 H 1S 0.10297 -0.30083 -0.29263 -0.01152 -0.25920 32 14 H 1S -0.10283 -0.30096 0.29248 0.01148 0.25916 33 15 C 1S -0.00291 -0.01428 -0.00691 0.00474 0.00406 34 1PX 0.00101 0.00287 0.01419 0.01212 0.00099 35 1PY -0.00076 -0.01271 -0.02187 -0.00369 -0.01158 36 1PZ -0.00157 0.00164 0.00439 0.00306 0.00903 37 16 H 1S -0.00179 0.01985 0.02897 0.00348 0.00983 38 17 C 1S 0.00293 -0.01427 0.00689 -0.00475 -0.00406 39 1PX -0.00101 0.00288 -0.01419 -0.01212 -0.00098 40 1PY -0.00079 0.01272 -0.02186 -0.00368 -0.01158 41 1PZ 0.00155 0.00164 -0.00438 -0.00306 -0.00903 42 18 H 1S 0.00174 0.01985 -0.02895 -0.00347 -0.00983 43 19 O 1S 0.00009 0.00125 0.00094 0.00095 0.00030 44 1PX -0.00271 -0.00202 0.00144 0.00702 0.00113 45 1PY -0.00379 -0.00067 0.00269 0.00712 0.00350 46 1PZ 0.00369 -0.00978 0.00165 -0.01180 -0.00204 47 20 O 1S -0.00009 0.00125 -0.00094 -0.00095 -0.00030 48 1PX 0.00272 -0.00202 -0.00144 -0.00702 -0.00114 49 1PY -0.00380 0.00067 0.00269 0.00712 0.00350 50 1PZ -0.00369 -0.00978 -0.00166 0.01180 0.00205 51 21 C 1S 0.00000 0.02494 0.00001 0.00001 -0.00001 52 1PX 0.00000 0.00726 0.00000 0.00000 -0.00001 53 1PY -0.00717 0.00000 0.00113 0.01216 0.00394 54 1PZ 0.00000 0.02458 0.00001 0.00002 -0.00002 55 22 H 1S 0.00000 -0.01281 0.00000 0.00000 0.00001 56 23 H 1S 0.00001 -0.05196 -0.00001 -0.00003 0.00003 56 V Eigenvalues -- 0.23990 1 1 C 1S 0.31628 2 1PX 0.06468 3 1PY -0.18800 4 1PZ 0.08946 5 2 C 1S 0.02699 6 1PX -0.12048 7 1PY -0.00270 8 1PZ -0.17843 9 3 C 1S 0.02709 10 1PX -0.12060 11 1PY 0.00241 12 1PZ -0.17846 13 4 C 1S 0.31629 14 1PX 0.06479 15 1PY 0.18808 16 1PZ 0.08953 17 5 H 1S -0.23669 18 6 H 1S -0.30359 19 7 H 1S -0.23672 20 8 H 1S -0.30370 21 9 C 1S -0.21731 22 1PX 0.02932 23 1PY 0.17151 24 1PZ 0.07006 25 10 H 1S 0.26510 26 11 C 1S -0.21738 27 1PX 0.02906 28 1PY -0.17130 29 1PZ 0.06976 30 12 H 1S 0.26476 31 13 H 1S -0.01460 32 14 H 1S -0.01476 33 15 C 1S 0.00728 34 1PX 0.00837 35 1PY 0.00432 36 1PZ 0.00741 37 16 H 1S -0.00404 38 17 C 1S 0.00728 39 1PX 0.00837 40 1PY -0.00431 41 1PZ 0.00742 42 18 H 1S -0.00403 43 19 O 1S -0.00268 44 1PX -0.00288 45 1PY -0.00667 46 1PZ 0.01518 47 20 O 1S -0.00268 48 1PX -0.00289 49 1PY 0.00667 50 1PZ 0.01518 51 21 C 1S -0.02694 52 1PX -0.01302 53 1PY 0.00000 54 1PZ -0.03739 55 22 H 1S 0.01444 56 23 H 1S 0.07141 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08578 2 1PX 0.01597 1.14045 3 1PY -0.02325 -0.01134 0.99972 4 1PZ 0.04286 -0.02554 -0.02742 1.03230 5 2 C 1S 0.22988 -0.11857 -0.15993 -0.44244 1.12205 6 1PX 0.12797 0.06888 -0.05161 -0.23517 0.02739 7 1PY 0.19610 -0.06796 -0.02008 -0.31027 -0.05339 8 1PZ 0.35815 -0.19568 -0.26372 -0.51487 -0.00845 9 3 C 1S 0.00229 0.00480 -0.00146 0.00191 -0.03743 10 1PX 0.00074 0.01766 0.00632 -0.01005 -0.03739 11 1PY 0.00639 -0.00324 0.01293 0.01534 0.03311 12 1PZ 0.00161 -0.00898 -0.02282 0.01813 0.01589 13 4 C 1S 0.20129 -0.00465 0.43895 -0.02459 0.00229 14 1PX -0.00465 0.06480 -0.00143 0.00805 0.00480 15 1PY -0.43896 0.00144 -0.74527 0.01323 0.00146 16 1PZ -0.02455 0.00805 -0.01316 0.08796 0.00191 17 5 H 1S 0.50597 -0.56709 -0.25918 0.56181 -0.00337 18 6 H 1S 0.50772 0.76616 -0.27678 0.21028 -0.00544 19 7 H 1S -0.00504 0.01063 -0.00339 0.00073 0.01363 20 8 H 1S -0.00657 -0.00729 -0.00897 0.00710 0.02400 21 9 C 1S -0.00117 0.01311 -0.00123 0.00670 0.29511 22 1PX -0.00311 -0.01250 0.00313 0.05210 0.37195 23 1PY -0.00234 -0.01635 0.00458 -0.00437 -0.21991 24 1PZ -0.01370 0.02973 0.01468 -0.00758 0.25787 25 10 H 1S 0.03884 -0.01764 -0.02185 -0.06698 -0.02059 26 11 C 1S -0.02067 0.00382 -0.01016 0.01843 0.00142 27 1PX -0.00076 -0.01312 -0.04404 -0.02927 -0.00025 28 1PY 0.00943 -0.00175 -0.00829 -0.01935 0.00289 29 1PZ -0.01631 0.01039 0.01893 0.03144 -0.00484 30 12 H 1S 0.00816 0.00080 0.00361 -0.00668 0.03787 31 13 H 1S 0.03418 -0.00206 0.06295 -0.00351 0.01632 32 14 H 1S -0.02141 0.00547 0.00490 0.02920 0.56744 33 15 C 1S -0.01114 0.00253 -0.00280 0.01212 -0.00494 34 1PX 0.02329 -0.00722 0.00836 -0.03738 0.01442 35 1PY -0.00298 -0.00157 -0.00275 0.00717 -0.00183 36 1PZ -0.02215 0.00734 -0.00172 0.03185 -0.01652 37 16 H 1S 0.00568 -0.00183 0.00164 -0.00434 0.01299 38 17 C 1S -0.00142 -0.00716 -0.00161 -0.00403 0.02826 39 1PX 0.00777 0.02715 0.00072 -0.01305 -0.10314 40 1PY -0.00004 0.00535 0.00444 -0.00080 -0.02271 41 1PZ -0.00079 -0.00659 0.00132 0.00004 0.09723 42 18 H 1S -0.00003 -0.00163 -0.00108 0.00179 -0.00255 43 19 O 1S -0.00725 -0.00939 0.00300 0.00084 -0.00261 44 1PX 0.01555 0.00533 -0.00612 -0.00131 0.02809 45 1PY -0.00574 -0.00645 0.00331 0.00430 0.00070 46 1PZ -0.01091 -0.00605 0.00668 -0.01158 -0.02868 47 20 O 1S 0.00040 -0.00049 -0.00040 -0.00050 0.00075 48 1PX -0.00596 0.00485 -0.00035 0.01136 -0.00474 49 1PY 0.00022 0.00174 0.00130 0.00189 -0.00137 50 1PZ 0.00980 0.00229 0.00197 -0.01322 -0.00091 51 21 C 1S -0.00963 -0.01287 0.00304 -0.00322 0.00191 52 1PX 0.00114 -0.00223 -0.00103 0.00238 -0.00232 53 1PY -0.00346 -0.00503 0.00144 0.00378 -0.00322 54 1PZ -0.01313 -0.02180 0.00821 -0.00690 -0.00205 55 22 H 1S 0.00445 0.00639 0.00004 -0.00054 -0.00319 56 23 H 1S -0.00254 0.00465 0.00134 0.00185 0.00266 6 7 8 9 10 6 1PX 0.94917 7 1PY -0.01404 1.04516 8 1PZ 0.00952 0.00914 0.96439 9 3 C 1S -0.03737 -0.03310 0.01588 1.12205 10 1PX -0.21324 -0.07488 0.12319 0.02738 0.94920 11 1PY 0.07488 0.03494 -0.04530 0.05339 0.01402 12 1PZ 0.12317 0.04530 -0.12708 -0.00846 0.00950 13 4 C 1S 0.00074 -0.00639 0.00161 0.22988 0.12801 14 1PX 0.01766 0.00324 -0.00899 -0.11864 0.06885 15 1PY -0.00632 0.01294 0.02282 0.15990 0.05161 16 1PZ -0.01005 -0.01534 0.01813 -0.44244 -0.23523 17 5 H 1S -0.03832 -0.01367 0.02066 0.01363 -0.02254 18 6 H 1S 0.01535 -0.00245 -0.00422 0.02401 0.02092 19 7 H 1S -0.02253 0.00065 0.05128 -0.00337 -0.03831 20 8 H 1S 0.02092 0.01947 0.02002 -0.00543 0.01535 21 9 C 1S -0.34401 0.23387 -0.26485 0.00142 0.00388 22 1PX 0.13063 0.33891 -0.51633 -0.00025 -0.00794 23 1PY 0.30437 -0.04034 0.16706 -0.00290 0.02124 24 1PZ -0.62482 0.10227 0.09001 -0.00484 0.03310 25 10 H 1S 0.00937 -0.01513 0.01077 0.03788 -0.06152 26 11 C 1S 0.00388 -0.00607 -0.00256 0.29512 -0.34398 27 1PX -0.00793 0.01198 0.01449 0.37190 0.13076 28 1PY -0.02124 0.00813 -0.00675 0.21997 -0.30439 29 1PZ 0.03310 0.01240 -0.01369 0.25789 -0.62479 30 12 H 1S -0.06153 0.02113 -0.02204 -0.02059 0.00937 31 13 H 1S 0.01374 0.01227 -0.00620 0.56744 0.11246 32 14 H 1S 0.11248 -0.79220 -0.06927 0.01632 0.01375 33 15 C 1S -0.00385 -0.00752 0.00192 0.02823 0.12773 34 1PX -0.00519 -0.00720 0.00489 -0.10309 -0.30554 35 1PY 0.01622 0.01069 -0.01220 0.02269 0.08389 36 1PZ -0.01289 -0.00107 0.00681 0.09719 0.28091 37 16 H 1S 0.04384 0.01864 -0.02666 -0.00254 -0.00777 38 17 C 1S 0.12782 0.05798 -0.07253 -0.00494 -0.00385 39 1PX -0.30555 -0.13206 0.20621 0.01442 -0.00521 40 1PY -0.08388 -0.01961 0.04758 0.00183 -0.01620 41 1PZ 0.28091 0.09980 -0.15715 -0.01651 -0.01289 42 18 H 1S -0.00778 -0.00832 -0.00334 0.01299 0.04386 43 19 O 1S -0.00407 0.00315 -0.00265 0.00075 0.00381 44 1PX 0.06425 0.02177 -0.03690 -0.00474 -0.01079 45 1PY -0.00812 -0.00004 -0.00443 0.00137 0.00906 46 1PZ -0.07942 -0.03377 0.05579 -0.00091 -0.01454 47 20 O 1S 0.00380 0.00148 -0.00227 -0.00261 -0.00407 48 1PX -0.01077 -0.00625 0.00979 0.02808 0.06427 49 1PY -0.00906 -0.00510 0.00620 -0.00071 0.00810 50 1PZ -0.01455 -0.00884 0.00922 -0.02867 -0.07945 51 21 C 1S 0.01022 0.00351 -0.00523 0.00191 0.01022 52 1PX -0.01027 -0.00321 0.00503 -0.00232 -0.01026 53 1PY -0.01315 -0.00147 0.00335 0.00321 0.01315 54 1PZ -0.01095 -0.00280 0.00577 -0.00204 -0.01094 55 22 H 1S -0.00999 -0.00285 0.00586 -0.00319 -0.00999 56 23 H 1S 0.01060 0.00516 -0.00842 0.00266 0.01061 11 12 13 14 15 11 1PY 1.04517 12 1PZ -0.00914 0.96441 13 4 C 1S -0.19607 0.35816 1.08577 14 1PX 0.06798 -0.19577 0.01597 1.14045 15 1PY -0.02003 0.26367 0.02325 0.01135 0.99973 16 1PZ 0.31020 -0.51487 0.04287 -0.02556 0.02742 17 5 H 1S -0.00064 0.05127 -0.00504 0.01063 0.00339 18 6 H 1S -0.01946 0.02004 -0.00657 -0.00728 0.00897 19 7 H 1S 0.01367 0.02066 0.50597 -0.56701 0.25922 20 8 H 1S 0.00245 -0.00422 0.50771 0.76618 0.27681 21 9 C 1S 0.00607 -0.00256 -0.02067 0.00382 0.01016 22 1PX -0.01197 0.01449 -0.00076 -0.01312 0.04404 23 1PY 0.00813 0.00675 -0.00943 0.00175 -0.00829 24 1PZ -0.01240 -0.01369 -0.01630 0.01039 -0.01893 25 10 H 1S -0.02114 -0.02204 0.00816 0.00080 -0.00362 26 11 C 1S -0.23393 -0.26484 -0.00116 0.01311 0.00123 27 1PX -0.33896 -0.51631 -0.00311 -0.01251 -0.00312 28 1PY -0.04041 -0.16710 0.00234 0.01635 0.00458 29 1PZ -0.10231 0.09002 -0.01369 0.02974 -0.01468 30 12 H 1S 0.01513 0.01077 0.03884 -0.01765 0.02185 31 13 H 1S 0.79220 -0.06938 -0.02141 0.00547 -0.00490 32 14 H 1S -0.01227 -0.00621 0.03418 -0.00205 -0.06295 33 15 C 1S -0.05795 -0.07247 -0.00142 -0.00715 0.00161 34 1PX 0.13204 0.20617 0.00777 0.02716 -0.00072 35 1PY -0.01963 -0.04758 0.00003 -0.00535 0.00444 36 1PZ -0.09979 -0.15714 -0.00079 -0.00660 -0.00131 37 16 H 1S 0.00831 -0.00335 -0.00004 -0.00164 0.00107 38 17 C 1S 0.00751 0.00191 -0.01114 0.00253 0.00280 39 1PX 0.00721 0.00490 0.02328 -0.00722 -0.00836 40 1PY 0.01068 0.01219 0.00298 0.00157 -0.00276 41 1PZ 0.00107 0.00681 -0.02214 0.00734 0.00172 42 18 H 1S -0.01864 -0.02666 0.00568 -0.00183 -0.00165 43 19 O 1S -0.00148 -0.00227 0.00040 -0.00049 0.00040 44 1PX 0.00626 0.00980 -0.00595 0.00485 0.00035 45 1PY -0.00510 -0.00620 -0.00022 -0.00175 0.00130 46 1PZ 0.00884 0.00922 0.00980 0.00229 -0.00197 47 20 O 1S -0.00315 -0.00265 -0.00725 -0.00939 -0.00300 48 1PX -0.02177 -0.03691 0.01555 0.00533 0.00613 49 1PY -0.00004 0.00444 0.00574 0.00646 0.00330 50 1PZ 0.03378 0.05580 -0.01091 -0.00605 -0.00669 51 21 C 1S -0.00351 -0.00523 -0.00963 -0.01287 -0.00304 52 1PX 0.00321 0.00503 0.00114 -0.00223 0.00103 53 1PY -0.00147 -0.00335 0.00346 0.00503 0.00144 54 1PZ 0.00280 0.00576 -0.01313 -0.02179 -0.00821 55 22 H 1S 0.00285 0.00586 0.00445 0.00638 -0.00004 56 23 H 1S -0.00516 -0.00842 -0.00254 0.00465 -0.00134 16 17 18 19 20 16 1PZ 1.03230 17 5 H 1S 0.00072 0.86221 18 6 H 1S 0.00710 0.01942 0.85745 19 7 H 1S 0.56187 -0.03116 0.04154 0.86221 20 8 H 1S 0.21016 0.04155 -0.02546 0.01943 0.85745 21 9 C 1S 0.01843 0.00194 0.03663 0.00465 0.00509 22 1PX -0.02927 0.06642 0.00490 -0.00351 0.00065 23 1PY 0.01935 0.00548 -0.02868 0.00170 0.00214 24 1PZ 0.03144 -0.05365 0.05462 0.00866 0.00024 25 10 H 1S -0.00667 -0.00055 -0.00875 0.00061 0.00792 26 11 C 1S 0.00670 0.00465 0.00509 0.00195 0.03663 27 1PX 0.05210 -0.00351 0.00065 0.06644 0.00488 28 1PY 0.00438 -0.00170 -0.00214 -0.00547 0.02869 29 1PZ -0.00758 0.00866 0.00025 -0.05364 0.05463 30 12 H 1S -0.06699 0.00061 0.00792 -0.00055 -0.00875 31 13 H 1S 0.02920 -0.00390 -0.00726 0.00527 -0.00556 32 14 H 1S -0.00350 0.00527 -0.00556 -0.00391 -0.00726 33 15 C 1S -0.00403 0.00512 0.00260 0.01716 -0.00346 34 1PX -0.01304 -0.01080 -0.00177 -0.04753 0.02838 35 1PY 0.00080 0.00233 -0.00238 0.00801 -0.00222 36 1PZ 0.00004 0.00881 0.00347 0.03816 -0.01368 37 16 H 1S 0.00180 0.00381 -0.00208 -0.00155 0.00657 38 17 C 1S 0.01212 0.01718 -0.00346 0.00513 0.00260 39 1PX -0.03736 -0.04753 0.02837 -0.01080 -0.00176 40 1PY -0.00716 -0.00801 0.00222 -0.00232 0.00238 41 1PZ 0.03183 0.03815 -0.01367 0.00881 0.00347 42 18 H 1S -0.00434 -0.00156 0.00657 0.00381 -0.00208 43 19 O 1S -0.00050 0.00355 0.00301 -0.00017 0.00052 44 1PX 0.01135 -0.00167 -0.01908 -0.00052 0.00190 45 1PY -0.00189 0.00593 -0.00845 0.00181 -0.00084 46 1PZ -0.01321 -0.00796 0.03153 -0.00596 0.00094 47 20 O 1S 0.00084 -0.00017 0.00052 0.00355 0.00302 48 1PX -0.00130 -0.00052 0.00190 -0.00166 -0.01909 49 1PY -0.00430 -0.00181 0.00084 -0.00594 0.00845 50 1PZ -0.01158 -0.00596 0.00094 -0.00796 0.03155 51 21 C 1S -0.00322 0.00357 0.00385 0.00357 0.00385 52 1PX 0.00237 -0.00137 -0.01132 -0.00137 -0.01132 53 1PY -0.00378 0.00175 -0.00910 -0.00175 0.00911 54 1PZ -0.00689 0.00128 0.00493 0.00128 0.00493 55 22 H 1S -0.00054 -0.00267 0.00325 -0.00267 0.00325 56 23 H 1S 0.00185 0.00224 0.02831 0.00224 0.02831 21 22 23 24 25 21 9 C 1S 1.10313 22 1PX -0.04832 1.02338 23 1PY -0.03877 0.02677 1.00411 24 1PZ -0.03296 -0.00961 0.01639 1.07077 25 10 H 1S 0.57343 -0.42920 -0.39977 -0.53917 0.85787 26 11 C 1S 0.28542 -0.02250 0.48680 0.02324 -0.01553 27 1PX -0.02247 0.37316 -0.02439 -0.25364 0.00487 28 1PY -0.48680 0.02444 -0.64927 -0.00726 0.01930 29 1PZ 0.02327 -0.25363 0.00731 0.33117 -0.00404 30 12 H 1S -0.01553 0.00487 -0.01930 -0.00404 -0.01407 31 13 H 1S 0.04534 -0.00316 0.06535 0.00572 -0.01271 32 14 H 1S -0.01937 -0.02775 0.00939 -0.00571 -0.01365 33 15 C 1S -0.00697 -0.05387 -0.00763 0.04423 0.00332 34 1PX 0.01119 0.15570 0.01676 -0.12992 -0.00636 35 1PY -0.00157 -0.03158 -0.00529 0.02765 -0.00044 36 1PZ -0.01045 -0.14883 -0.01992 0.12505 0.00322 37 16 H 1S 0.00088 0.01571 0.00222 -0.01508 0.00374 38 17 C 1S -0.00879 -0.01219 0.00135 0.00841 0.00694 39 1PX -0.00209 -0.01334 0.00047 0.01360 -0.02073 40 1PY 0.00666 0.02097 0.00158 -0.01291 -0.00250 41 1PZ -0.00464 0.00552 -0.00054 -0.02058 0.01829 42 18 H 1S 0.00218 -0.03706 -0.00786 0.03171 0.00613 43 19 O 1S 0.00434 0.00422 -0.00182 0.00187 -0.00014 44 1PX -0.00960 0.01413 0.00544 -0.02470 0.00452 45 1PY 0.00458 0.00214 -0.00299 0.00376 -0.00037 46 1PZ -0.00306 -0.01085 0.00115 0.00873 -0.00571 47 20 O 1S -0.00017 0.00318 0.00117 -0.00368 0.00067 48 1PX -0.00493 -0.05578 -0.00662 0.04616 -0.00019 49 1PY -0.00121 -0.00863 -0.00162 0.00744 -0.00045 50 1PZ 0.00052 0.04977 0.00469 -0.04292 -0.00185 51 21 C 1S -0.00174 -0.00759 0.00074 0.00390 0.00062 52 1PX 0.00196 0.00840 -0.00044 -0.00497 -0.00045 53 1PY 0.00347 -0.00163 -0.00264 0.00697 -0.00125 54 1PZ 0.00052 0.00894 0.00053 -0.00737 -0.00037 55 22 H 1S 0.00226 0.00786 -0.00005 -0.00399 -0.00077 56 23 H 1S 0.00034 -0.00521 -0.00102 0.00494 0.00087 26 27 28 29 30 26 11 C 1S 1.10312 27 1PX -0.04832 1.02338 28 1PY 0.03876 -0.02677 1.00410 29 1PZ -0.03297 -0.00960 -0.01639 1.07075 30 12 H 1S 0.57342 -0.42922 0.39970 -0.53921 0.85787 31 13 H 1S -0.01937 -0.02774 -0.00939 -0.00572 -0.01365 32 14 H 1S 0.04534 -0.00315 -0.06535 0.00572 -0.01271 33 15 C 1S -0.00878 -0.01218 -0.00134 0.00841 0.00694 34 1PX -0.00209 -0.01334 -0.00047 0.01361 -0.02073 35 1PY -0.00666 -0.02097 0.00158 0.01291 0.00250 36 1PZ -0.00464 0.00552 0.00054 -0.02058 0.01829 37 16 H 1S 0.00219 -0.03704 0.00786 0.03169 0.00613 38 17 C 1S -0.00698 -0.05390 0.00763 0.04425 0.00332 39 1PX 0.01118 0.15565 -0.01674 -0.12987 -0.00636 40 1PY 0.00157 0.03155 -0.00529 -0.02763 0.00044 41 1PZ -0.01045 -0.14878 0.01991 0.12500 0.00321 42 18 H 1S 0.00089 0.01572 -0.00222 -0.01509 0.00375 43 19 O 1S -0.00017 0.00318 -0.00117 -0.00368 0.00067 44 1PX -0.00493 -0.05576 0.00662 0.04615 -0.00020 45 1PY 0.00121 0.00864 -0.00162 -0.00745 0.00045 46 1PZ 0.00052 0.04974 -0.00468 -0.04289 -0.00185 47 20 O 1S 0.00434 0.00422 0.00182 0.00187 -0.00014 48 1PX -0.00960 0.01412 -0.00543 -0.02468 0.00452 49 1PY -0.00458 -0.00214 -0.00299 -0.00376 0.00037 50 1PZ -0.00306 -0.01085 -0.00115 0.00872 -0.00571 51 21 C 1S -0.00174 -0.00758 -0.00074 0.00390 0.00062 52 1PX 0.00196 0.00839 0.00044 -0.00497 -0.00044 53 1PY -0.00347 0.00164 -0.00264 -0.00697 0.00125 54 1PZ 0.00051 0.00894 -0.00053 -0.00737 -0.00037 55 22 H 1S 0.00226 0.00786 0.00005 -0.00399 -0.00077 56 23 H 1S 0.00034 -0.00520 0.00102 0.00493 0.00087 31 32 33 34 35 31 13 H 1S 0.87018 32 14 H 1S 0.00758 0.87018 33 15 C 1S -0.00364 0.00776 1.13191 34 1PX 0.00915 0.01190 -0.11099 0.90476 35 1PY 0.00414 -0.01313 0.02422 -0.08906 0.97695 36 1PZ 0.00259 -0.00988 -0.08048 -0.12017 -0.05749 37 16 H 1S 0.01056 -0.00175 0.61665 -0.19829 0.50310 38 17 C 1S 0.00775 -0.00364 0.32750 -0.07625 -0.48900 39 1PX 0.01189 0.00916 -0.07612 0.43214 -0.03170 40 1PY 0.01311 -0.00414 0.48904 0.03156 -0.61495 41 1PZ -0.00988 0.00258 0.05391 -0.26101 0.08245 42 18 H 1S -0.00175 0.01055 -0.04414 0.00492 0.02909 43 19 O 1S 0.00005 -0.00007 0.01730 -0.02825 -0.03360 44 1PX -0.00124 -0.00029 0.01366 -0.11775 -0.02165 45 1PY -0.00146 -0.00324 -0.06932 -0.01207 0.03914 46 1PZ 0.00651 0.00512 -0.02908 0.06672 -0.05431 47 20 O 1S -0.00007 0.00005 0.08771 0.22708 0.09777 48 1PX -0.00029 -0.00124 -0.32833 -0.32204 -0.23339 49 1PY 0.00324 0.00146 -0.16230 -0.27074 0.02734 50 1PZ 0.00511 0.00651 -0.20588 -0.43382 -0.14030 51 21 C 1S -0.00056 -0.00056 0.02066 0.02162 0.05151 52 1PX 0.00068 0.00068 -0.00151 0.01414 -0.02560 53 1PY 0.00130 -0.00131 0.04164 -0.04742 -0.01974 54 1PZ 0.00141 0.00141 -0.00455 0.01911 -0.02516 55 22 H 1S 0.00040 0.00040 0.02860 0.04286 0.00941 56 23 H 1S -0.00090 -0.00090 0.02509 0.03184 0.00864 36 37 38 39 40 36 1PZ 0.97949 37 16 H 1S -0.51557 0.82325 38 17 C 1S 0.05401 -0.04414 1.13192 39 1PX -0.26103 0.00489 -0.11104 0.90475 40 1PY -0.08234 -0.02910 -0.02424 0.08905 0.97692 41 1PZ 0.38907 -0.03922 -0.08043 -0.12017 0.05752 42 18 H 1S -0.03925 0.01555 0.61662 -0.19822 -0.50309 43 19 O 1S -0.02519 0.02250 0.08770 0.22708 -0.09778 44 1PX 0.06199 -0.05537 -0.32832 -0.32209 0.23340 45 1PY -0.02162 0.04226 0.16230 0.27076 0.02732 46 1PZ -0.11452 -0.01227 -0.20586 -0.43378 0.14030 47 20 O 1S 0.17650 -0.00951 0.01730 -0.02825 0.03360 48 1PX -0.45402 0.00491 0.01368 -0.11775 0.02167 49 1PY -0.20091 0.04044 0.06932 0.01210 0.03914 50 1PZ -0.10512 0.02736 -0.02911 0.06674 0.05430 51 21 C 1S 0.03387 0.04573 0.02066 0.02162 -0.05151 52 1PX 0.00023 -0.04743 -0.00152 0.01414 0.02560 53 1PY -0.05642 0.07367 -0.04164 0.04742 -0.01975 54 1PZ -0.01091 -0.03650 -0.00456 0.01911 0.02516 55 22 H 1S 0.02795 0.00122 0.02859 0.04287 -0.00941 56 23 H 1S 0.02729 -0.00598 0.02510 0.03184 -0.00864 41 42 43 44 45 41 1PZ 0.97948 42 18 H 1S -0.51564 0.82326 43 19 O 1S 0.17649 -0.00951 1.85707 44 1PX -0.45398 0.00491 0.08205 1.48803 45 1PY 0.20091 -0.04044 -0.25327 -0.02244 1.39667 46 1PZ -0.10512 0.02737 0.04476 -0.31815 -0.04703 47 20 O 1S -0.02519 0.02250 0.02581 0.03797 -0.00413 48 1PX 0.06199 -0.05539 0.03797 0.00072 0.01784 49 1PY 0.02160 -0.04225 0.00413 -0.01784 0.16259 50 1PZ -0.11452 -0.01225 0.03860 -0.03036 0.02774 51 21 C 1S 0.03387 0.04572 0.06170 0.15786 0.34080 52 1PX 0.00023 -0.04743 -0.11835 -0.05812 -0.39648 53 1PY 0.05642 -0.07367 -0.24036 -0.30155 -0.45977 54 1PZ -0.01091 -0.03649 -0.09812 -0.13791 -0.32885 55 22 H 1S 0.02794 0.00122 -0.00021 -0.04512 -0.04355 56 23 H 1S 0.02729 -0.00598 0.00236 0.05187 -0.04112 46 47 48 49 50 46 1PZ 1.68409 47 20 O 1S 0.03860 1.85706 48 1PX -0.03035 0.08207 1.48805 49 1PY -0.02774 0.25326 0.02242 1.39668 50 1PZ 0.01458 0.04477 -0.31815 0.04705 1.68403 51 21 C 1S 0.12859 0.06169 0.15783 -0.34080 0.12861 52 1PX -0.13406 -0.11833 -0.05808 0.39644 -0.13406 53 1PY -0.28006 0.24036 0.30151 -0.45980 0.28009 54 1PZ -0.00477 -0.09813 -0.13789 0.32887 -0.00479 55 22 H 1S 0.06225 -0.00021 -0.04511 0.04355 0.06225 56 23 H 1S -0.06857 0.00236 0.05187 0.04112 -0.06857 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.10619 0.96795 53 1PY 0.00000 -0.00001 0.68993 54 1PZ 0.08692 -0.10467 0.00001 1.00720 55 22 H 1S 0.55887 0.75234 -0.00003 -0.28059 0.87186 56 23 H 1S 0.56165 -0.13664 0.00002 0.78864 -0.05663 56 56 23 H 1S 0.87621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08578 2 1PX 0.00000 1.14045 3 1PY 0.00000 0.00000 0.99972 4 1PZ 0.00000 0.00000 0.00000 1.03230 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 0.94917 7 1PY 0.00000 1.04516 8 1PZ 0.00000 0.00000 0.96439 9 3 C 1S 0.00000 0.00000 0.00000 1.12205 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94920 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 1.04517 12 1PZ 0.00000 0.96441 13 4 C 1S 0.00000 0.00000 1.08577 14 1PX 0.00000 0.00000 0.00000 1.14045 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99973 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 1.03230 17 5 H 1S 0.00000 0.86221 18 6 H 1S 0.00000 0.00000 0.85745 19 7 H 1S 0.00000 0.00000 0.00000 0.86221 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 9 C 1S 1.10313 22 1PX 0.00000 1.02338 23 1PY 0.00000 0.00000 1.00411 24 1PZ 0.00000 0.00000 0.00000 1.07077 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85787 26 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PZ 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 11 C 1S 1.10312 27 1PX 0.00000 1.02338 28 1PY 0.00000 0.00000 1.00410 29 1PZ 0.00000 0.00000 0.00000 1.07075 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85787 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 0.87018 32 14 H 1S 0.00000 0.87018 33 15 C 1S 0.00000 0.00000 1.13191 34 1PX 0.00000 0.00000 0.00000 0.90476 35 1PY 0.00000 0.00000 0.00000 0.00000 0.97695 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 0.97949 37 16 H 1S 0.00000 0.82325 38 17 C 1S 0.00000 0.00000 1.13192 39 1PX 0.00000 0.00000 0.00000 0.90475 40 1PY 0.00000 0.00000 0.00000 0.00000 0.97692 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 0.97948 42 18 H 1S 0.00000 0.82326 43 19 O 1S 0.00000 0.00000 1.85707 44 1PX 0.00000 0.00000 0.00000 1.48803 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39667 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68409 47 20 O 1S 0.00000 1.85706 48 1PX 0.00000 0.00000 1.48805 49 1PY 0.00000 0.00000 0.00000 1.39668 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68403 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96795 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.00000 0.00000 0.00000 1.00720 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87186 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87621 Gross orbital populations: 1 1 1 C 1S 1.08578 2 1PX 1.14045 3 1PY 0.99972 4 1PZ 1.03230 5 2 C 1S 1.12205 6 1PX 0.94917 7 1PY 1.04516 8 1PZ 0.96439 9 3 C 1S 1.12205 10 1PX 0.94920 11 1PY 1.04517 12 1PZ 0.96441 13 4 C 1S 1.08577 14 1PX 1.14045 15 1PY 0.99973 16 1PZ 1.03230 17 5 H 1S 0.86221 18 6 H 1S 0.85745 19 7 H 1S 0.86221 20 8 H 1S 0.85745 21 9 C 1S 1.10313 22 1PX 1.02338 23 1PY 1.00411 24 1PZ 1.07077 25 10 H 1S 0.85787 26 11 C 1S 1.10312 27 1PX 1.02338 28 1PY 1.00410 29 1PZ 1.07075 30 12 H 1S 0.85787 31 13 H 1S 0.87018 32 14 H 1S 0.87018 33 15 C 1S 1.13191 34 1PX 0.90476 35 1PY 0.97695 36 1PZ 0.97949 37 16 H 1S 0.82325 38 17 C 1S 1.13192 39 1PX 0.90475 40 1PY 0.97692 41 1PZ 0.97948 42 18 H 1S 0.82326 43 19 O 1S 1.85707 44 1PX 1.48803 45 1PY 1.39667 46 1PZ 1.68409 47 20 O 1S 1.85706 48 1PX 1.48805 49 1PY 1.39668 50 1PZ 1.68403 51 21 C 1S 1.12623 52 1PX 0.96795 53 1PY 0.68993 54 1PZ 1.00720 55 22 H 1S 0.87186 56 23 H 1S 0.87621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258253 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258250 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.862207 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857449 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201353 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857870 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870177 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870177 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993110 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823245 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823258 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 6.425854 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425825 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871856 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876210 Mulliken charges: 1 1 C -0.258253 2 C -0.080775 3 C -0.080828 4 C -0.258250 5 H 0.137793 6 H 0.142547 7 H 0.137793 8 H 0.142551 9 C -0.201391 10 H 0.142134 11 C -0.201353 12 H 0.142130 13 H 0.129823 14 H 0.129823 15 C 0.006890 16 H 0.176755 17 C 0.006924 18 H 0.176742 19 O -0.425854 20 O -0.425825 21 C 0.208689 22 H 0.128144 23 H 0.123790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.049048 3 C 0.048995 4 C 0.022095 9 C -0.059257 11 C -0.059223 15 C 0.183645 17 C 0.183665 19 O -0.425854 20 O -0.425825 21 C 0.460623 APT charges: 1 1 C -0.258901 2 C -0.040527 3 C -0.040580 4 C -0.258914 5 H 0.131493 6 H 0.127618 7 H 0.131500 8 H 0.127618 9 C -0.239837 10 H 0.168972 11 C -0.239726 12 H 0.168958 13 H 0.120355 14 H 0.120377 15 C 0.173888 16 H 0.142955 17 C 0.173772 18 H 0.142954 19 O -0.611869 20 O -0.611965 21 C 0.403190 22 H 0.102897 23 H 0.065672 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000210 2 C 0.079850 3 C 0.079775 4 C 0.000205 9 C -0.070864 11 C -0.070768 15 C 0.316844 17 C 0.316727 19 O -0.611869 20 O -0.611965 21 C 0.571758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0682 Y= 0.0001 Z= 0.2343 Tot= 0.2441 N-N= 3.833645178435D+02 E-N=-6.904629065140D+02 KE=-3.754906682880D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169898 -1.024691 2 O -1.083889 -1.115494 3 O -1.061953 -0.869015 4 O -0.971855 -0.974414 5 O -0.947497 -0.964123 6 O -0.943820 -0.982713 7 O -0.870946 -0.804202 8 O -0.805742 -0.745577 9 O -0.783582 -0.807167 10 O -0.764682 -0.793703 11 O -0.657742 -0.622424 12 O -0.646365 -0.619379 13 O -0.624523 -0.617283 14 O -0.599627 -0.643687 15 O -0.572013 -0.472077 16 O -0.570928 -0.540396 17 O -0.558003 -0.580339 18 O -0.524323 -0.499593 19 O -0.503391 -0.527380 20 O -0.500865 -0.465154 21 O -0.492310 -0.516470 22 O -0.489796 -0.350423 23 O -0.474267 -0.404841 24 O -0.463239 -0.468010 25 O -0.433052 -0.424592 26 O -0.424101 -0.433296 27 O -0.422744 -0.444425 28 O -0.392719 -0.386262 29 O -0.308195 -0.376310 30 O -0.301899 -0.301093 31 V 0.011601 -0.282774 32 V 0.014580 -0.299754 33 V 0.058980 -0.187663 34 V 0.079001 -0.152301 35 V 0.086246 -0.259059 36 V 0.109593 -0.133739 37 V 0.150532 -0.219137 38 V 0.153203 -0.229131 39 V 0.158995 -0.146475 40 V 0.166130 -0.166941 41 V 0.177836 -0.273426 42 V 0.179296 -0.222142 43 V 0.184522 -0.186226 44 V 0.185228 -0.246040 45 V 0.194132 -0.229546 46 V 0.202627 -0.265682 47 V 0.207601 -0.260453 48 V 0.208744 -0.242833 49 V 0.213923 -0.269467 50 V 0.217961 -0.266524 51 V 0.223410 -0.252214 52 V 0.230724 -0.264171 53 V 0.234486 -0.249915 54 V 0.237113 -0.260385 55 V 0.239253 -0.215217 56 V 0.239905 -0.249485 Total kinetic energy from orbitals=-3.754906682880D+01 Exact polarizability: 101.003 0.004 86.915 7.305 0.000 62.027 Approx polarizability: 81.515 0.006 83.842 10.168 -0.001 46.265 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.3377 -2.9059 -2.2340 -0.5930 -0.0082 0.9638 Low frequencies --- 3.3836 90.7508 111.8441 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9801843 7.8714392 13.0196795 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.3377 90.7508 111.8440 Red. masses -- 6.6443 4.4317 5.2236 Frc consts -- 3.6028 0.0215 0.0385 IR Inten -- 15.8113 0.2240 0.7019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 2 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 3 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 4 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 5 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 6 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 7 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 0.15 -0.07 0.23 8 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 9 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 10 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 11 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 12 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 13 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 14 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 15 6 -0.26 0.14 0.19 0.05 0.04 0.06 0.05 -0.11 -0.10 16 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 17 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 18 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 19 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 20 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 21 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.21 0.00 4 5 6 A A A Frequencies -- 166.4647 207.8519 214.5134 Red. masses -- 2.4615 4.3846 1.9835 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9392 9.8839 0.0535 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 2 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 4 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 5 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 6 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.29 7 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 8 1 0.07 0.02 -0.02 0.24 0.01 -0.27 -0.30 0.17 0.29 9 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 10 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 11 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 12 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 13 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 14 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 15 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 16 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 17 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 18 1 0.01 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 19 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 22 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 23 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 226.8046 258.4381 357.8303 Red. masses -- 4.7473 4.7861 2.7923 Frc consts -- 0.1439 0.1883 0.2107 IR Inten -- 0.4109 0.8406 1.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 2 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 5 1 -0.31 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 6 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 7 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 8 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 -0.19 0.00 0.24 9 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 10 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 11 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 12 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 13 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 14 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 15 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 16 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 17 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 18 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 19 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 20 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5432 517.8582 558.1930 Red. masses -- 2.6285 4.4175 4.9170 Frc consts -- 0.3172 0.6980 0.9027 IR Inten -- 1.7742 0.6691 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 2 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 0.08 0.05 0.05 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 -0.08 0.05 -0.05 4 6 0.00 -0.05 -0.01 0.04 0.17 0.17 -0.02 -0.09 -0.09 5 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 -0.10 -0.05 0.01 6 1 -0.06 -0.08 0.13 -0.06 0.12 -0.17 -0.04 -0.10 0.24 7 1 0.12 -0.05 0.10 0.10 0.14 0.23 0.10 -0.05 -0.01 8 1 0.06 -0.08 -0.13 0.06 0.12 0.17 0.04 -0.10 -0.24 9 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 0.03 0.11 0.16 10 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 11 6 0.14 0.00 -0.15 0.16 -0.13 0.04 -0.03 0.11 -0.15 12 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 13 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 14 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 15 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 -0.23 0.00 0.22 16 1 0.04 0.03 -0.03 -0.16 0.03 0.16 -0.25 0.05 0.24 17 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 18 1 -0.04 0.03 0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 19 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 20 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8327 696.3186 770.5277 Red. masses -- 5.9359 6.8903 5.6685 Frc consts -- 1.1436 1.9684 1.9829 IR Inten -- 1.9414 0.6826 4.7878 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 2 6 -0.03 0.35 0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 3 6 -0.03 -0.35 0.03 0.00 0.02 0.01 0.04 0.07 -0.02 4 6 0.05 -0.04 0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 5 1 0.16 -0.12 0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 6 1 0.09 -0.05 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.07 7 1 0.16 0.12 0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 8 1 0.09 0.05 -0.02 0.02 -0.05 -0.04 -0.02 -0.03 0.08 9 6 -0.15 0.02 -0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 10 1 0.00 -0.19 -0.10 0.01 0.01 0.00 0.00 -0.03 -0.08 11 6 -0.15 -0.02 -0.16 0.01 0.00 0.01 0.06 -0.04 0.03 12 1 0.00 0.19 -0.11 0.01 -0.01 0.00 0.00 -0.03 0.08 13 1 0.02 -0.33 0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 14 1 0.02 0.33 0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 15 6 0.07 0.00 -0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 16 1 0.11 0.03 -0.08 0.17 0.31 0.08 -0.14 0.27 -0.15 17 6 0.07 0.00 -0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 18 1 0.11 -0.03 -0.08 0.17 -0.31 0.08 0.14 0.27 0.15 19 8 0.01 0.00 0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 20 8 0.01 -0.01 0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 21 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 -0.17 0.00 22 1 0.02 0.00 0.01 0.24 0.00 0.19 0.00 0.13 0.00 23 1 0.02 0.00 0.01 0.36 0.00 0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0557 792.4529 829.4463 Red. masses -- 1.2638 1.1543 2.3438 Frc consts -- 0.4438 0.4271 0.9500 IR Inten -- 8.7531 63.8902 11.0703 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 2 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 5 1 -0.30 0.25 -0.23 0.11 -0.09 0.06 0.16 -0.05 0.24 6 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 7 1 -0.30 -0.25 -0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 8 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 9 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 10 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 11 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 12 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 13 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 14 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 15 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 16 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 17 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 18 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 19 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 20 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.9044 860.6482 933.3095 Red. masses -- 1.3225 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4811 19.4803 3.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 -0.04 2 6 -0.01 -0.07 0.01 -0.03 -0.03 0.02 -0.01 -0.08 0.01 3 6 0.01 -0.07 -0.01 -0.03 0.02 0.01 0.01 -0.08 -0.01 4 6 0.00 0.02 0.01 0.03 0.02 0.00 0.06 0.03 0.04 5 1 0.00 0.06 0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 6 1 0.00 0.04 -0.01 -0.05 -0.12 0.09 0.01 0.06 -0.20 7 1 0.01 0.06 -0.01 -0.08 -0.13 -0.02 -0.07 0.04 -0.07 8 1 0.00 0.03 0.00 -0.05 0.12 0.09 -0.01 0.06 0.20 9 6 0.04 0.03 0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 10 1 -0.02 0.04 0.05 0.28 0.06 -0.28 0.31 0.08 -0.18 11 6 -0.03 0.03 -0.02 -0.05 -0.01 0.03 0.01 0.04 -0.12 12 1 0.01 0.04 -0.04 0.28 -0.06 -0.28 -0.31 0.08 0.18 13 1 0.20 -0.10 -0.09 -0.16 0.04 0.03 -0.43 0.02 0.30 14 1 -0.19 -0.10 0.09 -0.16 -0.05 0.03 0.43 0.02 -0.30 15 6 0.06 0.01 -0.02 0.00 0.02 -0.01 0.02 -0.02 -0.01 16 1 -0.43 0.28 0.41 0.35 -0.16 -0.31 0.05 0.01 0.01 17 6 -0.06 0.01 0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.01 18 1 0.41 0.27 -0.40 0.37 0.17 -0.33 -0.05 0.01 -0.01 19 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 20 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 945.8552 957.8826 978.2419 Red. masses -- 1.4046 1.4636 2.1228 Frc consts -- 0.7404 0.7912 1.1969 IR Inten -- 0.1625 1.4323 45.9728 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.06 0.01 0.02 0.00 0.00 -0.01 2 6 -0.06 -0.05 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 0.01 0.01 -0.04 0.00 0.00 0.01 0.00 4 6 0.03 0.05 0.05 0.06 0.01 -0.02 0.00 0.00 0.01 5 1 -0.01 0.08 0.08 0.13 0.03 0.18 -0.03 -0.02 -0.03 6 1 -0.02 -0.15 0.05 0.03 0.04 -0.18 0.00 -0.02 0.00 7 1 -0.01 -0.08 0.08 -0.13 0.03 -0.18 0.03 -0.02 0.03 8 1 -0.02 0.15 0.05 -0.03 0.04 0.18 0.00 -0.02 0.00 9 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 0.01 0.00 -0.01 10 1 -0.25 -0.01 0.16 -0.40 -0.01 0.38 -0.03 -0.02 0.04 11 6 0.02 0.01 -0.06 -0.10 0.03 0.07 -0.01 0.00 0.01 12 1 -0.25 0.01 0.16 0.40 -0.01 -0.38 0.03 -0.02 -0.04 13 1 0.41 -0.05 -0.32 -0.26 0.02 0.14 0.05 0.00 -0.05 14 1 0.41 0.05 -0.32 0.26 0.02 -0.14 -0.05 0.00 0.05 15 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 16 1 0.13 -0.18 -0.19 0.02 -0.03 -0.03 0.43 0.29 0.14 17 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 0.01 -0.03 18 1 0.13 0.18 -0.19 -0.02 -0.03 0.03 -0.43 0.29 -0.14 19 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.13 0.01 20 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.13 -0.01 21 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.23 0.00 22 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.56 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 986.9236 1000.9976 1008.2562 Red. masses -- 1.4889 2.3658 1.6367 Frc consts -- 0.8544 1.3967 0.9803 IR Inten -- 1.2122 10.6457 2.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 2 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 3 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 4 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 5 1 -0.01 0.01 -0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 6 1 0.00 0.01 0.00 -0.03 0.13 -0.09 0.01 0.13 0.43 7 1 -0.01 -0.01 -0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 8 1 0.00 -0.01 0.00 -0.03 -0.13 -0.08 -0.01 0.13 -0.43 9 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 10 1 0.00 0.00 0.00 -0.01 -0.13 0.14 -0.15 0.20 -0.07 11 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 12 1 0.00 0.00 0.00 -0.01 0.13 0.14 0.15 0.20 0.07 13 1 0.00 0.00 0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 14 1 0.00 0.00 0.01 0.33 0.11 0.25 0.28 0.02 -0.25 15 6 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 16 1 0.01 0.01 0.00 0.09 -0.26 -0.24 0.01 0.01 0.02 17 6 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 18 1 0.01 -0.01 0.00 0.09 0.26 -0.24 -0.01 0.02 -0.02 19 8 -0.03 0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 0.03 0.00 0.03 0.00 0.01 0.00 22 1 0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 23 1 -0.66 0.00 -0.18 0.06 0.00 0.03 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7548 1045.1180 1052.9836 Red. masses -- 1.0699 1.8257 2.1233 Frc consts -- 0.6684 1.1749 1.3871 IR Inten -- 0.3698 41.2240 14.0612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 -0.02 -0.04 0.01 0.13 2 6 0.00 -0.01 -0.01 -0.02 0.00 0.03 0.08 -0.08 -0.11 3 6 0.00 -0.01 0.01 -0.02 0.00 0.03 -0.08 -0.08 0.11 4 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.04 0.01 -0.13 5 1 0.01 0.00 0.02 0.01 0.14 0.06 0.18 0.13 0.32 6 1 0.01 0.02 0.00 -0.02 -0.03 -0.03 0.08 0.26 0.04 7 1 -0.01 0.00 -0.02 0.01 -0.14 0.06 -0.18 0.13 -0.32 8 1 -0.01 0.02 0.00 -0.02 0.03 -0.03 -0.08 0.26 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 10 1 0.00 0.02 -0.01 -0.02 -0.02 0.03 -0.08 0.30 -0.21 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 12 1 0.00 0.02 0.01 -0.02 0.02 0.03 0.08 0.30 0.21 13 1 0.01 -0.01 0.01 0.16 -0.03 -0.01 0.23 -0.12 -0.05 14 1 -0.01 -0.01 -0.01 0.16 0.03 -0.01 -0.23 -0.12 0.05 15 6 -0.01 0.00 -0.02 0.00 0.03 0.01 -0.05 0.02 -0.01 16 1 -0.07 -0.06 -0.05 0.41 0.40 0.21 0.05 -0.01 -0.06 17 6 0.01 0.00 0.02 0.00 -0.03 0.01 0.05 0.02 0.01 18 1 0.07 -0.06 0.05 0.41 -0.40 0.22 -0.05 -0.01 0.06 19 8 -0.02 0.02 0.02 0.06 0.05 0.04 -0.02 -0.02 -0.02 20 8 0.02 0.02 -0.02 0.06 -0.05 0.04 0.02 -0.02 0.02 21 6 0.00 -0.03 0.00 -0.17 0.00 -0.14 0.00 0.04 0.00 22 1 0.00 0.62 0.00 -0.14 0.00 -0.13 0.00 -0.09 0.00 23 1 0.00 -0.77 0.00 -0.16 0.00 -0.11 0.00 0.05 0.00 31 32 33 A A A Frequencies -- 1068.6740 1086.3482 1108.8329 Red. masses -- 4.2525 3.3637 1.4945 Frc consts -- 2.8614 2.3389 1.0826 IR Inten -- 1.8313 30.9449 2.3744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.01 -0.01 0.01 0.05 0.05 0.04 2 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 3 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 4 6 0.02 0.00 -0.03 0.01 0.01 0.01 0.05 -0.05 0.04 5 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 6 1 0.02 0.06 -0.01 0.04 0.16 0.11 0.07 0.35 0.31 7 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 8 1 -0.02 0.06 0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 9 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 10 1 -0.03 0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 11 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 12 1 0.03 0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 13 1 0.04 -0.04 -0.04 -0.16 0.00 -0.02 0.22 0.05 0.27 14 1 -0.04 -0.04 0.04 -0.16 0.00 -0.02 0.22 -0.05 0.27 15 6 0.16 0.03 0.21 0.15 -0.04 0.15 -0.03 0.00 -0.01 16 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 17 6 -0.16 0.03 -0.21 0.15 0.04 0.15 -0.03 0.00 -0.01 18 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 19 8 0.14 0.05 0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 20 8 -0.14 0.05 -0.12 -0.07 -0.17 -0.04 0.02 0.02 0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 23 1 0.00 0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1142.5817 1143.5667 1168.6118 Red. masses -- 1.1135 1.4772 2.0582 Frc consts -- 0.8564 1.1382 1.6560 IR Inten -- 1.0343 15.2945 118.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 2 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 3 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 4 6 -0.06 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 5 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 6 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 7 1 -0.01 0.51 -0.20 0.11 -0.33 0.29 0.01 -0.04 0.03 8 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 9 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 10 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 11 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 12 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 13 1 0.05 0.00 0.09 0.13 0.07 0.36 -0.03 0.02 -0.02 14 1 -0.05 0.00 -0.09 0.13 -0.07 0.36 -0.03 -0.02 -0.02 15 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 16 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 17 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 18 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 19 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 20 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 21 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 22 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 37 38 39 A A A Frequencies -- 1173.5850 1189.6830 1192.1763 Red. masses -- 1.3212 1.0305 1.3217 Frc consts -- 1.0721 0.8593 1.1068 IR Inten -- 54.9387 0.2398 0.7290 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.05 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 -0.03 -0.06 -0.07 0.00 0.05 0.03 -0.02 -0.01 -0.01 6 1 0.00 -0.01 -0.02 0.04 0.18 0.06 0.01 0.01 0.00 7 1 -0.03 0.06 -0.07 0.00 0.05 -0.03 0.02 -0.01 0.01 8 1 0.00 0.01 -0.02 -0.04 0.18 -0.06 -0.01 0.01 0.00 9 6 0.04 0.04 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.25 0.60 -0.17 0.13 -0.31 0.11 0.00 0.00 0.00 11 6 0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.25 -0.60 -0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 13 1 0.00 -0.04 -0.04 0.30 0.01 0.49 -0.01 0.00 -0.02 14 1 0.00 0.04 -0.04 -0.30 0.01 -0.49 0.01 0.00 0.02 15 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 0.06 0.04 16 1 -0.10 -0.10 -0.08 0.01 -0.01 -0.01 -0.38 -0.39 -0.22 17 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 18 1 -0.10 0.10 -0.08 -0.01 -0.01 0.01 0.38 -0.39 0.22 19 8 0.04 0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 20 8 0.04 -0.01 0.03 0.00 0.00 0.00 0.03 -0.05 0.03 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.38 0.00 23 1 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3541 1271.8278 1282.0587 Red. masses -- 1.0819 1.1163 1.3977 Frc consts -- 0.9200 1.0638 1.3536 IR Inten -- 8.0443 15.4815 2.9130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 2 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 3 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 4 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 5 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 6 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 7 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.07 8 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 9 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 11 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 13 1 -0.14 0.00 -0.28 0.02 0.00 0.04 -0.08 0.01 -0.20 14 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 18 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 22 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 23 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 43 44 45 A A A Frequencies -- 1284.7723 1287.6867 1301.6444 Red. masses -- 1.5371 1.1836 1.5576 Frc consts -- 1.4949 1.1564 1.5549 IR Inten -- 5.1540 36.4891 5.4415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 0.01 0.00 2 6 0.01 0.03 0.04 0.00 -0.02 -0.02 0.01 0.01 0.02 3 6 0.01 -0.03 0.04 0.00 0.02 -0.02 -0.01 0.01 -0.02 4 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 0.01 0.00 5 1 0.07 0.03 0.08 -0.30 0.18 -0.18 -0.05 -0.02 -0.05 6 1 -0.01 0.09 0.16 0.19 0.18 -0.34 0.02 -0.02 -0.09 7 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 0.05 -0.02 0.05 8 1 -0.01 -0.09 0.16 0.19 -0.18 -0.34 -0.02 -0.02 0.09 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 10 1 -0.07 0.14 -0.05 0.03 -0.06 0.02 -0.06 0.13 -0.05 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 12 1 -0.07 -0.14 -0.05 0.03 0.06 0.02 0.06 0.13 0.05 13 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 0.05 0.01 0.09 14 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 -0.05 0.01 -0.09 15 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.05 -0.05 16 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.11 0.15 0.09 17 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.06 -0.05 0.05 18 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.11 0.15 -0.09 19 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.05 0.04 -0.03 20 8 0.01 -0.01 0.01 0.01 0.00 0.01 0.05 0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 -0.14 0.00 22 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 0.64 0.00 23 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 0.61 0.00 46 47 48 A A A Frequencies -- 1305.0272 1346.7359 1384.7876 Red. masses -- 1.3364 1.8657 4.6629 Frc consts -- 1.3410 1.9937 5.2683 IR Inten -- 0.2862 20.1899 28.2816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 2 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 3 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 0.01 0.08 0.15 4 6 0.01 0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 5 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 6 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 7 1 0.03 -0.16 0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 8 1 0.03 -0.16 0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 9 6 0.03 -0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 10 1 -0.20 0.41 -0.15 0.10 -0.20 0.07 0.02 0.06 -0.07 11 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 12 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 13 1 0.21 0.01 0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 14 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 15 6 0.02 0.01 0.01 0.00 0.00 0.00 0.10 0.30 -0.02 16 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 17 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 18 1 0.04 -0.04 0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 19 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 22 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 49 50 51 A A A Frequencies -- 1443.8089 1549.3775 1598.3163 Red. masses -- 3.5458 8.6810 7.9381 Frc consts -- 4.3549 12.2782 11.9478 IR Inten -- 2.2808 20.7841 6.8993 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.00 -0.02 0.02 -0.02 0.01 -0.05 2 6 -0.14 0.01 -0.18 -0.12 0.13 -0.16 0.24 -0.15 0.28 3 6 -0.14 -0.01 -0.18 -0.12 -0.13 -0.16 -0.24 -0.15 -0.28 4 6 0.02 0.01 0.04 0.00 0.02 0.02 0.02 0.01 0.05 5 1 0.03 0.08 0.07 0.04 0.10 0.09 -0.04 -0.05 -0.05 6 1 0.01 0.13 0.15 -0.01 0.10 0.11 0.02 -0.10 -0.16 7 1 0.03 -0.08 0.07 0.04 -0.10 0.09 0.04 -0.05 0.05 8 1 0.01 -0.13 0.15 -0.01 -0.10 0.11 -0.02 -0.10 0.16 9 6 0.07 0.23 0.07 0.14 -0.35 0.11 -0.26 0.19 -0.23 10 1 0.23 -0.19 0.20 -0.02 -0.04 0.06 0.06 -0.32 0.00 11 6 0.07 -0.23 0.07 0.14 0.35 0.11 0.26 0.19 0.23 12 1 0.23 0.19 0.20 -0.02 0.04 0.06 -0.06 -0.32 0.00 13 1 0.27 -0.06 0.35 -0.07 -0.09 -0.09 0.03 -0.15 0.10 14 1 0.27 0.06 0.35 -0.07 0.09 -0.09 -0.03 -0.15 -0.10 15 6 0.00 0.03 0.00 -0.01 0.37 0.02 -0.01 0.01 0.01 16 1 -0.04 0.00 -0.01 -0.16 0.09 -0.22 0.00 -0.01 -0.02 17 6 0.00 -0.03 0.00 -0.01 -0.37 0.02 0.01 0.01 -0.01 18 1 -0.04 0.00 -0.01 -0.16 -0.09 -0.22 0.00 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 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 0.01 0.00 52 53 54 A A A Frequencies -- 2651.0627 2657.0494 2673.2251 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9217 76.2925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 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 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 5 1 0.31 0.17 -0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 6 1 0.43 -0.18 0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 7 1 -0.31 0.18 0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 8 1 -0.43 -0.18 -0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 23 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1556 2732.6542 2733.9142 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3659 9.0513 43.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 5 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.15 0.33 6 1 -0.01 0.00 0.00 0.45 -0.17 0.13 0.45 -0.17 0.13 7 1 -0.02 0.01 0.02 0.32 -0.16 -0.33 -0.32 0.15 0.33 8 1 -0.01 0.00 0.00 -0.45 -0.17 -0.13 0.45 0.17 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.12 0.01 14 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 58 59 60 A A A Frequencies -- 2737.3309 2741.4569 2747.5252 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.1995 38.6571 176.3189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 -0.01 0.00 0.01 6 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 7 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 8 1 0.09 0.03 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 9 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.09 0.07 0.06 0.08 0.04 0.03 0.04 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.08 -0.07 0.09 0.07 -0.07 0.09 -0.04 0.03 -0.04 13 1 0.10 0.62 -0.05 0.10 0.65 -0.06 -0.04 -0.23 0.02 14 1 -0.10 0.62 0.05 0.10 -0.64 -0.06 0.04 -0.23 -0.02 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 16 1 0.06 -0.16 0.17 0.05 -0.12 0.13 0.17 -0.44 0.46 17 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 18 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 -0.17 -0.44 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6311 2759.1051 2770.1329 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.5609 75.1862 144.5062 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 6 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 7 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 8 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 9 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 10 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 11 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 12 1 -0.10 0.09 -0.12 -0.38 0.34 -0.46 0.37 -0.34 0.44 13 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 14 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 15 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.17 -0.44 0.47 0.00 0.01 -0.01 0.04 -0.09 0.10 17 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.17 0.44 0.47 0.00 0.01 0.01 0.04 0.09 0.10 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 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 949.825061643.970131763.89931 X 0.99984 0.00000 0.01797 Y 0.00000 1.00000 0.00000 Z -0.01797 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90008 1.09779 1.02315 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.2 (Joules/Mol) 112.13461 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.57 160.92 239.51 299.05 308.64 (Kelvin) 326.32 371.83 514.84 651.11 745.08 803.11 822.74 1001.85 1108.62 1110.81 1140.16 1193.39 1235.77 1238.28 1342.82 1360.87 1378.18 1407.47 1419.96 1440.21 1450.65 1481.59 1503.69 1515.01 1537.58 1563.01 1595.36 1643.92 1645.34 1681.37 1688.52 1711.69 1715.27 1728.48 1829.87 1844.59 1848.50 1852.69 1872.77 1877.64 1937.65 1992.40 2077.32 2229.21 2299.62 3814.28 3822.90 3846.17 3880.60 3931.68 3933.49 3938.40 3944.34 3953.07 3960.42 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.800 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407185D-66 -66.390208 -152.869104 Total V=0 0.638168D+16 15.804935 36.392207 Vib (Bot) 0.929738D-80 -80.031640 -184.279660 Vib (Bot) 1 0.226530D+01 0.355126 0.817709 Vib (Bot) 2 0.183050D+01 0.262570 0.604591 Vib (Bot) 3 0.121201D+01 0.083505 0.192277 Vib (Bot) 4 0.956385D+00 -0.019367 -0.044594 Vib (Bot) 5 0.924202D+00 -0.034233 -0.078825 Vib (Bot) 6 0.869613D+00 -0.060674 -0.139708 Vib (Bot) 7 0.752136D+00 -0.123704 -0.284838 Vib (Bot) 8 0.512966D+00 -0.289911 -0.667545 Vib (Bot) 9 0.378158D+00 -0.422327 -0.972443 Vib (Bot) 10 0.312307D+00 -0.505419 -1.163769 Vib (Bot) 11 0.278928D+00 -0.554507 -1.276800 Vib (Bot) 12 0.268657D+00 -0.570802 -1.314321 Vib (V=0) 0.145715D+03 2.163503 4.981651 Vib (V=0) 1 0.281983D+01 0.450223 1.036676 Vib (V=0) 2 0.239756D+01 0.379770 0.874452 Vib (V=0) 3 0.181109D+01 0.257940 0.593929 Vib (V=0) 4 0.157920D+01 0.198437 0.456918 Vib (V=0) 5 0.155079D+01 0.190552 0.438761 Vib (V=0) 6 0.150311D+01 0.176990 0.407535 Vib (V=0) 7 0.140317D+01 0.147109 0.338731 Vib (V=0) 8 0.121633D+01 0.085053 0.195841 Vib (V=0) 9 0.112690D+01 0.051885 0.119470 Vib (V=0) 10 0.108952D+01 0.037236 0.085739 Vib (V=0) 11 0.107254D+01 0.030413 0.070029 Vib (V=0) 12 0.106761D+01 0.028411 0.065419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594090D+06 5.773852 13.294786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004508 0.000000978 0.000003969 2 6 0.000008211 -0.000014998 0.000006187 3 6 0.000005384 0.000005422 -0.000002638 4 6 0.000003367 0.000001344 0.000005102 5 1 -0.000001323 0.000001183 0.000000936 6 1 -0.000001065 -0.000001275 -0.000000938 7 1 -0.000000052 -0.000000719 -0.000000198 8 1 -0.000001744 0.000002821 -0.000000106 9 6 -0.000009076 0.000005358 0.000003703 10 1 0.000000302 0.000000216 0.000000355 11 6 -0.000003722 -0.000003183 -0.000002193 12 1 0.000000487 -0.000001321 0.000001645 13 1 0.000003806 -0.000002710 0.000003408 14 1 -0.000000163 -0.000001476 -0.000001665 15 6 0.000004081 0.000009274 0.000002151 16 1 -0.000002426 -0.000001246 -0.000003371 17 6 -0.000011589 0.000000270 -0.000014363 18 1 -0.000000258 0.000001820 -0.000001633 19 8 -0.000000290 0.000001363 -0.000001922 20 8 0.000000582 -0.000002384 -0.000001454 21 6 0.000000096 0.000000703 0.000002438 22 1 -0.000000367 0.000001043 0.000000775 23 1 0.000001251 -0.000002483 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014998 RMS 0.000004155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016545 RMS 0.000003588 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.26215 0.00114 0.00205 0.00326 0.00374 Eigenvalues --- 0.01003 0.01109 0.01234 0.01506 0.01787 Eigenvalues --- 0.01889 0.02045 0.02283 0.02445 0.02533 Eigenvalues --- 0.02678 0.03436 0.03492 0.03951 0.04194 Eigenvalues --- 0.04501 0.04942 0.05245 0.05549 0.06002 Eigenvalues --- 0.06430 0.06574 0.07125 0.07545 0.08501 Eigenvalues --- 0.08937 0.09713 0.10509 0.10563 0.11588 Eigenvalues --- 0.13548 0.14601 0.16365 0.17956 0.20936 Eigenvalues --- 0.22979 0.23557 0.24207 0.24541 0.24965 Eigenvalues --- 0.25179 0.25231 0.25834 0.26485 0.27019 Eigenvalues --- 0.27316 0.28027 0.28598 0.31024 0.32715 Eigenvalues --- 0.33756 0.34271 0.37735 0.39585 0.49494 Eigenvalues --- 0.52381 0.56043 0.64703 Eigenvectors required to have negative eigenvalues: R10 R19 R5 R16 D57 1 -0.50716 0.25521 0.22826 -0.22552 -0.19873 R8 D26 A32 A25 D58 1 0.16478 0.16280 -0.15853 -0.15293 0.15256 Angle between quadratic step and forces= 78.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009726 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84865 -0.00001 0.00000 -0.00002 -0.00002 2.84863 R2 2.91201 -0.00001 0.00000 -0.00001 -0.00001 2.91200 R3 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09784 R4 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R5 2.62799 -0.00001 0.00000 -0.00002 -0.00002 2.62797 R6 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R7 2.84861 0.00001 0.00000 0.00002 0.00002 2.84863 R8 2.62796 -0.00001 0.00000 0.00001 0.00001 2.62797 R9 2.05899 0.00000 0.00000 0.00001 0.00001 2.05901 R10 4.05271 0.00001 0.00000 -0.00022 -0.00022 4.05249 R11 4.46245 0.00000 0.00000 0.00011 0.00011 4.46256 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R14 4.29261 0.00000 0.00000 -0.00067 -0.00067 4.29193 R15 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R16 2.65759 0.00000 0.00000 -0.00001 -0.00001 2.65757 R17 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R18 2.02846 0.00000 0.00000 0.00002 0.00002 2.02848 R19 2.64723 0.00000 0.00000 0.00001 0.00001 2.64724 R20 2.66900 0.00000 0.00000 0.00002 0.00002 2.66901 R21 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R22 2.66903 0.00000 0.00000 -0.00002 -0.00002 2.66901 R23 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R24 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R25 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R26 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 1.96889 -0.00001 0.00000 -0.00003 -0.00003 1.96886 A2 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A3 1.91821 0.00000 0.00000 -0.00002 -0.00002 1.91820 A4 1.91225 0.00000 0.00000 0.00003 0.00003 1.91228 A5 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A6 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A7 2.09760 0.00001 0.00000 0.00005 0.00005 2.09765 A8 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A9 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A10 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A11 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00368 A12 1.69700 0.00000 0.00000 0.00011 0.00011 1.69711 A13 2.14558 0.00000 0.00000 0.00012 0.00012 2.14570 A14 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A15 1.66904 0.00000 0.00000 -0.00003 -0.00003 1.66902 A16 1.54337 0.00000 0.00000 -0.00006 -0.00006 1.54331 A17 1.71081 0.00000 0.00000 0.00009 0.00009 1.71090 A18 1.38641 0.00000 0.00000 0.00011 0.00011 1.38652 A19 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A20 1.91226 0.00000 0.00000 0.00002 0.00002 1.91228 A21 1.93019 0.00000 0.00000 -0.00003 -0.00003 1.93016 A22 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A23 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A24 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A25 2.14664 0.00000 0.00000 -0.00004 -0.00004 2.14660 A26 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A27 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A28 2.09698 0.00000 0.00000 0.00001 0.00001 2.09698 A29 2.05853 0.00000 0.00000 -0.00004 -0.00004 2.05849 A30 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A31 2.09694 0.00000 0.00000 0.00004 0.00004 2.09698 A32 1.88078 0.00002 0.00000 0.00011 0.00011 1.88089 A33 1.79129 -0.00001 0.00000 -0.00004 -0.00004 1.79125 A34 2.30126 0.00000 0.00000 -0.00008 -0.00008 2.30118 A35 1.94100 0.00000 0.00000 -0.00004 -0.00004 1.94096 A36 1.90600 0.00000 0.00000 -0.00001 -0.00001 1.90598 A37 2.30112 0.00000 0.00000 0.00006 0.00006 2.30118 A38 1.90598 0.00000 0.00000 0.00001 0.00001 1.90598 A39 1.94094 0.00000 0.00000 0.00002 0.00002 1.94096 A40 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A41 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A42 1.86180 0.00000 0.00000 -0.00001 -0.00001 1.86179 A43 1.88856 -0.00001 0.00000 -0.00001 -0.00001 1.88855 A44 1.89786 0.00001 0.00000 0.00001 0.00001 1.89787 A45 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A46 1.89789 0.00000 0.00000 -0.00002 -0.00002 1.89787 A47 2.02283 0.00000 0.00000 0.00001 0.00001 2.02283 A48 1.81187 0.00000 0.00000 0.00025 0.00025 1.81213 D1 -0.58690 0.00000 0.00000 0.00007 0.00007 -0.58683 D2 2.95952 0.00000 0.00000 0.00001 0.00001 2.95954 D3 1.52825 0.00000 0.00000 0.00012 0.00012 1.52837 D4 -1.20850 0.00000 0.00000 0.00006 0.00006 -1.20844 D5 -2.74973 0.00000 0.00000 0.00012 0.00012 -2.74961 D6 0.79670 0.00000 0.00000 0.00006 0.00006 0.79676 D7 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D8 2.09902 0.00000 0.00000 -0.00011 -0.00011 2.09891 D9 -2.15608 0.00000 0.00000 -0.00009 -0.00009 -2.15617 D10 -2.09876 0.00000 0.00000 -0.00016 -0.00016 -2.09891 D11 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D12 2.02824 0.00000 0.00000 -0.00014 -0.00014 2.02810 D13 2.15633 0.00000 0.00000 -0.00016 -0.00016 2.15617 D14 -2.02795 0.00000 0.00000 -0.00016 -0.00016 -2.02810 D15 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D16 -2.69901 0.00000 0.00000 0.00000 0.00000 -2.69900 D17 0.61605 0.00000 0.00000 -0.00003 -0.00003 0.61602 D18 0.01381 0.00000 0.00000 0.00007 0.00007 0.01389 D19 -2.95431 0.00000 0.00000 0.00004 0.00004 -2.95427 D20 0.58671 0.00000 0.00000 0.00012 0.00012 0.58683 D21 -1.52847 0.00000 0.00000 0.00010 0.00010 -1.52837 D22 2.74953 0.00000 0.00000 0.00008 0.00008 2.74961 D23 -2.95947 0.00000 0.00000 -0.00006 -0.00006 -2.95954 D24 1.20853 0.00000 0.00000 -0.00008 -0.00008 1.20844 D25 -0.79666 0.00000 0.00000 -0.00010 -0.00010 -0.79676 D26 -1.17341 0.00000 0.00000 0.00008 0.00008 -1.17332 D27 2.99460 0.00000 0.00000 0.00006 0.00006 2.99466 D28 0.98941 0.00000 0.00000 0.00004 0.00004 0.98945 D29 -1.32993 0.00000 0.00000 0.00011 0.00011 -1.32982 D30 2.83808 0.00000 0.00000 0.00009 0.00009 2.83816 D31 0.83289 0.00000 0.00000 0.00007 0.00007 0.83296 D32 -0.61594 0.00000 0.00000 -0.00008 -0.00008 -0.61602 D33 2.69912 0.00000 0.00000 -0.00011 -0.00011 2.69900 D34 2.95416 0.00000 0.00000 0.00012 0.00012 2.95427 D35 -0.01397 0.00000 0.00000 0.00008 0.00008 -0.01389 D36 1.15994 0.00000 0.00000 0.00004 0.00004 1.15998 D37 -1.80819 0.00000 0.00000 0.00000 0.00000 -1.80818 D38 1.61498 0.00000 0.00000 0.00002 0.00002 1.61501 D39 -1.35314 0.00000 0.00000 -0.00001 -0.00001 -1.35315 D40 1.10297 0.00000 0.00000 -0.00007 -0.00007 1.10290 D41 -0.90766 0.00000 0.00000 -0.00008 -0.00008 -0.90774 D42 -1.01680 0.00000 0.00000 -0.00008 -0.00008 -1.01688 D43 -3.02743 0.00000 0.00000 -0.00009 -0.00009 -3.02752 D44 3.13489 0.00000 0.00000 -0.00007 -0.00007 3.13482 D45 1.12426 0.00000 0.00000 -0.00008 -0.00008 1.12418 D46 0.46325 0.00000 0.00000 0.00011 0.00011 0.46336 D47 -1.72191 0.00000 0.00000 0.00013 0.00013 -1.72178 D48 2.53215 0.00000 0.00000 0.00013 0.00013 2.53227 D49 1.20927 0.00000 0.00000 0.00000 0.00000 1.20927 D50 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D51 2.96990 0.00000 0.00000 0.00008 0.00008 2.96997 D52 -2.96999 0.00000 0.00000 0.00001 0.00001 -2.96997 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 1.80659 0.00000 0.00000 -0.00006 -0.00006 1.80654 D55 -1.93358 0.00001 0.00000 0.00010 0.00010 -1.93347 D56 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D57 2.54336 0.00000 0.00000 -0.00019 -0.00019 2.54318 D58 -2.54312 0.00000 0.00000 -0.00005 -0.00005 -2.54318 D59 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D60 1.95634 0.00001 0.00000 -0.00013 -0.00013 1.95621 D61 -2.71087 0.00000 0.00000 0.00002 0.00002 -2.71085 D62 -0.03594 -0.00001 0.00000 -0.00023 -0.00023 -0.03617 D63 0.03611 0.00000 0.00000 0.00006 0.00006 0.03617 D64 2.71065 0.00000 0.00000 0.00020 0.00020 2.71085 D65 -0.05702 0.00000 0.00000 -0.00020 -0.00020 -0.05722 D66 -2.08545 0.00000 0.00000 -0.00021 -0.00021 -2.08566 D67 1.98702 0.00000 0.00000 -0.00022 -0.00022 1.98680 D68 0.05696 0.00000 0.00000 0.00026 0.00026 0.05722 D69 2.08541 0.00000 0.00000 0.00025 0.00025 2.08566 D70 -1.98706 0.00000 0.00000 0.00026 0.00026 -1.98680 D71 -1.56441 -0.00001 0.00000 -0.00009 -0.00009 -1.56449 D72 0.45647 -0.00001 0.00000 -0.00010 -0.00010 0.45637 D73 2.58762 -0.00001 0.00000 -0.00009 -0.00009 2.58753 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-5.706077D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,4) 1.541 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1101 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1086 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3907 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1446 -DE/DX = 0.0 ! ! R11 R(3,16) 2.3614 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1101 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1086 -DE/DX = 0.0 ! ! R14 R(8,23) 2.2715 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0853 -DE/DX = 0.0 ! ! R16 R(9,11) 1.4063 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0854 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R20 R(15,20) 1.4124 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4124 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.809 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9292 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.9055 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5637 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5906 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7653 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.1835 -DE/DX = 0.0 ! ! A8 A(1,2,14) 114.8024 -DE/DX = 0.0 ! ! A9 A(9,2,14) 120.6871 -DE/DX = 0.0 ! ! A10 A(4,3,11) 120.1868 -DE/DX = 0.0 ! ! A11 A(4,3,13) 114.8048 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.2307 -DE/DX = 0.0 ! ! A13 A(4,3,16) 122.9327 -DE/DX = 0.0 ! ! A14 A(11,3,13) 120.6869 -DE/DX = 0.0 ! ! A15 A(11,3,15) 95.6292 -DE/DX = 0.0 ! ! A16 A(11,3,16) 88.4283 -DE/DX = 0.0 ! ! A17 A(13,3,15) 98.0224 -DE/DX = 0.0 ! ! A18 A(13,3,16) 79.4356 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8078 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.5643 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.5915 -DE/DX = 0.0 ! ! A22 A(3,4,7) 107.9315 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.9044 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.764 -DE/DX = 0.0 ! ! A25 A(4,8,23) 122.9935 -DE/DX = 0.0 ! ! A26 A(2,9,10) 121.1545 -DE/DX = 0.0 ! ! A27 A(2,9,11) 117.9428 -DE/DX = 0.0 ! ! A28 A(10,9,11) 120.148 -DE/DX = 0.0 ! ! A29 A(3,11,9) 117.945 -DE/DX = 0.0 ! ! A30 A(3,11,12) 121.1543 -DE/DX = 0.0 ! ! A31 A(9,11,12) 120.146 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.7608 -DE/DX = 0.0 ! ! A33 A(3,15,20) 102.6335 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.8525 -DE/DX = 0.0 ! ! A35 A(16,15,20) 111.2112 -DE/DX = 0.0 ! ! A36 A(17,15,20) 109.2056 -DE/DX = 0.0 ! ! A37 A(15,17,18) 131.8444 -DE/DX = 0.0 ! ! A38 A(15,17,19) 109.2044 -DE/DX = 0.0 ! ! A39 A(18,17,19) 111.2078 -DE/DX = 0.0 ! ! A40 A(17,19,21) 107.4023 -DE/DX = 0.0 ! ! A41 A(15,20,21) 107.4023 -DE/DX = 0.0 ! ! A42 A(19,21,20) 106.6731 -DE/DX = 0.0 ! ! A43 A(19,21,22) 108.2064 -DE/DX = 0.0 ! ! A44 A(19,21,23) 108.7395 -DE/DX = 0.0 ! ! A45 A(20,21,22) 108.2049 -DE/DX = 0.0 ! ! A46 A(20,21,23) 108.7412 -DE/DX = 0.0 ! ! A47 A(22,21,23) 115.8994 -DE/DX = 0.0 ! ! A48 A(8,23,21) 103.8126 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -33.6271 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.5682 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 87.5625 -DE/DX = 0.0 ! ! D4 D(5,1,2,14) -69.2422 -DE/DX = 0.0 ! ! D5 D(6,1,2,9) -157.5479 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) 45.6474 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0063 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 120.2649 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -123.5343 -DE/DX = 0.0 ! ! D10 D(5,1,4,3) -120.2499 -DE/DX = 0.0 ! ! D11 D(5,1,4,7) 0.0088 -DE/DX = 0.0 ! ! D12 D(5,1,4,8) 116.2095 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) 123.5486 -DE/DX = 0.0 ! ! D14 D(6,1,4,7) -116.1927 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) 0.008 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) -154.6416 -DE/DX = 0.0 ! ! D17 D(1,2,9,11) 35.2973 -DE/DX = 0.0 ! ! D18 D(14,2,9,10) 0.7915 -DE/DX = 0.0 ! ! D19 D(14,2,9,11) -169.2696 -DE/DX = 0.0 ! ! D20 D(11,3,4,1) 33.6161 -DE/DX = 0.0 ! ! D21 D(11,3,4,7) -87.575 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 157.5363 -DE/DX = 0.0 ! ! D23 D(13,3,4,1) -169.5654 -DE/DX = 0.0 ! ! D24 D(13,3,4,7) 69.2435 -DE/DX = 0.0 ! ! D25 D(13,3,4,8) -45.6451 -DE/DX = 0.0 ! ! D26 D(15,3,4,1) -67.2312 -DE/DX = 0.0 ! ! D27 D(15,3,4,7) 171.5777 -DE/DX = 0.0 ! ! D28 D(15,3,4,8) 56.6891 -DE/DX = 0.0 ! ! D29 D(16,3,4,1) -76.1991 -DE/DX = 0.0 ! ! D30 D(16,3,4,7) 162.6098 -DE/DX = 0.0 ! ! D31 D(16,3,4,8) 47.7211 -DE/DX = 0.0 ! ! D32 D(4,3,11,9) -35.2909 -DE/DX = 0.0 ! ! D33 D(4,3,11,12) 154.6479 -DE/DX = 0.0 ! ! D34 D(13,3,11,9) 169.2607 -DE/DX = 0.0 ! ! D35 D(13,3,11,12) -0.8005 -DE/DX = 0.0 ! ! D36 D(15,3,11,9) 66.4597 -DE/DX = 0.0 ! ! D37 D(15,3,11,12) -103.6015 -DE/DX = 0.0 ! ! D38 D(16,3,11,9) 92.5318 -DE/DX = 0.0 ! ! D39 D(16,3,11,12) -77.5294 -DE/DX = 0.0 ! ! D40 D(4,3,15,17) 63.1956 -DE/DX = 0.0 ! ! D41 D(4,3,15,20) -52.0049 -DE/DX = 0.0 ! ! D42 D(11,3,15,17) -58.2583 -DE/DX = 0.0 ! ! D43 D(11,3,15,20) -173.4589 -DE/DX = 0.0 ! ! D44 D(13,3,15,17) 179.6159 -DE/DX = 0.0 ! ! D45 D(13,3,15,20) 64.4153 -DE/DX = 0.0 ! ! D46 D(1,4,8,23) 26.5423 -DE/DX = 0.0 ! ! D47 D(3,4,8,23) -98.6584 -DE/DX = 0.0 ! ! D48 D(7,4,8,23) 145.0813 -DE/DX = 0.0 ! ! D49 D(4,8,23,21) 69.286 -DE/DX = 0.0 ! ! D50 D(2,9,11,3) -0.0027 -DE/DX = 0.0 ! ! D51 D(2,9,11,12) 170.1626 -DE/DX = 0.0 ! ! D52 D(10,9,11,3) -170.1677 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) -0.0024 -DE/DX = 0.0 ! ! D54 D(3,15,17,18) 103.5102 -DE/DX = 0.0 ! ! D55 D(3,15,17,19) -110.7857 -DE/DX = 0.0 ! ! D56 D(16,15,17,18) 0.02 -DE/DX = 0.0 ! ! D57 D(16,15,17,19) 145.724 -DE/DX = 0.0 ! ! D58 D(20,15,17,18) -145.7101 -DE/DX = 0.0 ! ! D59 D(20,15,17,19) -0.0061 -DE/DX = 0.0 ! ! D60 D(3,15,20,21) 112.0901 -DE/DX = 0.0 ! ! D61 D(16,15,20,21) -155.3215 -DE/DX = 0.0 ! ! D62 D(17,15,20,21) -2.0592 -DE/DX = 0.0 ! ! D63 D(15,17,19,21) 2.0689 -DE/DX = 0.0 ! ! D64 D(18,17,19,21) 155.3089 -DE/DX = 0.0 ! ! D65 D(17,19,21,20) -3.2672 -DE/DX = 0.0 ! ! D66 D(17,19,21,22) -119.4875 -DE/DX = 0.0 ! ! D67 D(17,19,21,23) 113.8477 -DE/DX = 0.0 ! ! D68 D(15,20,21,19) 3.2636 -DE/DX = 0.0 ! ! D69 D(15,20,21,22) 119.4849 -DE/DX = 0.0 ! ! D70 D(15,20,21,23) -113.8501 -DE/DX = 0.0 ! ! D71 D(19,21,23,8) -89.6338 -DE/DX = 0.0 ! ! D72 D(20,21,23,8) 26.1538 -DE/DX = 0.0 ! ! D73 D(22,21,23,8) 148.2597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C9H12O2|XLT15|06-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.7268468418,0.8866951475,1.354578467|C,1.1451 941868,1.3198604507,-0.0273519612|C,1.041534577,-1.3743494212,0.242617 0874|C,0.6678149284,-0.6454744012,1.5080788795|H,1.4562987623,1.305067 2032,2.0793244923|H,-0.250051737,1.3423814812,1.61340215|H,1.368665859 ,-0.9663163197,2.3069898567|H,-0.3389950475,-0.9651204838,1.8444389261 |C,2.0520684088,0.5566656281,-0.7547327227|H,2.6700329189,1.00373755,- 1.5268872579|C,1.9982338354,-0.8416366215,-0.6146274175|H,2.5744505431 ,-1.478510495,-1.2782172615|H,0.8414675852,-2.4453128548,0.2558758482| H,1.0274130562,2.3843212421,-0.2279332351|C,-0.6503426325,-0.768274875 6,-0.9276560339|H,-0.4146669422,-1.5656778802,-1.6064948806|C,-0.59655 96931,0.624575407,-1.0671607572|H,-0.3061208341,1.251272446,-1.8888320 572|O,-1.6502211475,1.2065272862,-0.3282580546|O,-1.7395721643,-1.1102 133887,-0.0961211475|C,-2.3607351964,0.1289274475,0.3375578926|H,-3.40 04606376,0.1335886015,-0.0159632735|H,-2.2224494708,0.2322228505,1.421 4654605||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433|RMSD=5.451e-0 10|RMSF=4.155e-006|ZeroPoint=0.1786979|Thermal=0.1881351|Dipole=-0.027 1944,0.0101795,0.0915212|DipoleDeriv=-0.2315067,-0.0186707,-0.032309,0 .0227887,-0.2273609,-0.1019015,-0.0188124,-0.1534695,-0.3178357,-0.158 9943,0.0520213,0.0309629,0.0294101,-0.1424156,0.0195615,0.0873057,0.20 22711,0.1798302,-0.1643616,-0.0444337,0.0416224,-0.0124402,-0.1686086, 0.0486707,0.0783409,-0.137644,0.2112315,-0.2320548,0.0147902,-0.028599 9,-0.0227404,-0.180423,0.0765162,-0.0032612,0.1265808,-0.3642634,0.137 7098,0.0241119,0.0434781,0.0159429,0.1272917,0.0498039,0.0268396,0.021 6299,0.1294783,0.1367414,-0.0239698,-0.0078085,-0.0255921,0.118944,0.0 346231,-0.0019192,0.0377022,0.1271676,0.1351054,-0.0165241,0.043647,-0 .0116161,0.1155318,-0.0501289,0.0279196,-0.0207092,0.1438633,0.14028,0 .0195226,-0.014682,0.0222514,0.10183,-0.0289746,-0.0094761,-0.0324729, 0.1407448,-0.2450151,-0.153347,-0.0165501,-0.2320453,-0.1800748,0.0812 721,0.0152963,-0.0523901,-0.2944206,0.214604,0.0544457,-0.0356975,0.07 76329,0.111192,-0.0454526,-0.0763208,-0.043945,0.1811213,-0.2151333,0. 1486669,-0.053712,0.2331029,-0.2191209,-0.0967948,-0.0282569,0.034682, -0.284923,0.2031497,-0.0663274,-0.0195618,-0.0970909,0.1433342,0.05648 38,-0.0547253,0.0578814,0.1603904,0.0732196,0.0442753,-0.0046051,-0.01 64517,0.2343471,-0.0440712,0.008957,-0.0094219,0.0534976,0.0721547,-0. 0314739,0.0049665,0.0304448,0.2386773,0.0066148,0.0035887,-0.0284838,0 .0502988,0.7209089,0.2973275,-0.1151848,0.2447643,-0.1307821,-0.111019 7,-0.4185851,-0.1831799,-0.0684625,-0.0177895,-0.0679081,-0.0067689,0. 0321782,0.2513186,0.1276852,0.0225538,0.0831695,0.1953374,0.6704773,-0 .3723325,-0.0390665,-0.3803381,-0.0181056,0.1124317,-0.3402265,0.20777 58,-0.1310546,-0.0134561,0.0828024,-0.0319099,-0.0090572,0.2038098,-0. 128381,0.019949,-0.0870078,0.2385093,-0.9583739,0.2567046,0.1485498,0. 0868215,-0.4736534,0.1163389,0.473165,-0.1310023,-0.4035809,-0.9772855 ,-0.1844059,0.1836768,0.0483731,-0.4546996,-0.1175846,0.4866517,0.1056 432,-0.4039087,0.4621662,-0.0125206,-0.1348141,-0.0326181,0.4870333,-0 .0176243,-0.3335273,-0.009907,0.2603692,0.2108907,-0.0031699,0.0284207 ,0.0012977,0.0544854,-0.0022377,0.0728711,-0.0039593,0.0433144,0.03645 54,0.000426,0.0160375,-0.0050007,0.0074156,0.0141537,-0.0381883,0.0162 379,0.1531448|Polar=101.0397346,-1.2472005,86.7419656,-7.0569672,-2.20 82748,62.1637688|HyperPolar=150.8203536,-6.6288813,82.6468578,-9.87105 78,-73.12263,-3.3919203,-0.8265571,21.3936939,-2.8205884,-21.8514115|P G=C01 [X(C9H12O2)]|NImag=1||0.41968516,-0.00176504,0.46073468,-0.02739 377,-0.01229295,0.46577060,-0.05479005,-0.00829985,0.05315978,0.206991 28,-0.01668255,-0.07398514,0.04801153,-0.15841263,0.54659485,0.0431038 9,0.04223707,-0.19295770,-0.22895924,0.02629221,0.48481130,0.01340546, 0.00699492,0.00586499,-0.11186160,0.00799689,-0.00177511,0.22956065,0. 00689360,-0.03020962,-0.02372161,-0.00060027,-0.01193688,0.00391646,0. 13342412,0.51537254,-0.00062872,-0.01716631,0.00120310,-0.00114075,-0. 00226262,-0.00418275,-0.25994620,-0.01564192,0.49356833,-0.05988492,-0 .00589202,0.00175072,0.01216087,-0.00962780,0.00255516,-0.05234542,0.0 2206817,0.03502639,0.41978556,-0.00344366,-0.18414044,0.00928581,-0.00 839294,-0.01985355,0.02148340,0.01579996,-0.09932808,-0.06451568,-0.00 028358,0.46602211,0.00176801,0.01610501,-0.05819431,0.00941917,0.02752 616,-0.00790626,0.04607443,-0.07110115,-0.17009281,-0.02650044,0.01434 804,0.46040029,-0.11041730,-0.04405257,-0.07583496,0.00447714,0.001138 26,-0.00341640,-0.00082731,0.00016746,0.00004807,-0.00082870,-0.009279 13,-0.00345077,0.12877501,-0.04169206,-0.05492713,-0.04093701,0.000985 42,0.00511535,0.00088956,-0.00083051,-0.00162443,0.00082167,-0.0188884 9,-0.02839282,-0.01532159,0.05569520,0.07764223,-0.07709737,-0.0440690 6,-0.10687375,-0.01028733,-0.00412102,-0.03960396,0.00201386,0.0003570 7,-0.00036794,-0.00299891,-0.00610116,0.00172938,0.09481362,0.05153648 ,0.14211539,-0.17140088,0.06390605,0.03637306,-0.01320585,0.00182920,0 .01711463,-0.00009295,-0.00035806,0.00009191,-0.00149888,0.01014844,0. 00048640,-0.02326429,0.00417690,-0.00263720,0.20975107,0.06226881,-0.0 6294824,-0.01537185,-0.00199915,0.00493520,-0.00138970,0.00025151,-0.0 0160833,0.00021651,0.02331373,-0.02711925,-0.00361958,-0.00355302,0.00 476357,0.00027603,-0.07807289,0.08469075,0.03589342,-0.01618711,-0.041 36755,0.02725089,-0.00507079,-0.01872921,-0.00105015,0.00009242,-0.000 22392,0.00045296,-0.00052177,0.00354490,-0.01320811,0.00250767,0.00334 876,-0.05136446,0.01907388,0.05835980,0.00111519,0.00647850,-0.0036239 0,-0.00076673,-0.00023349,0.00003540,0.00421668,-0.00177344,-0.0035203 4,-0.10467185,0.03282508,-0.08061221,0.00102493,-0.00035771,0.00025482 ,-0.00006565,0.00006821,-0.00006762,0.12137231,0.01591520,-0.02490277, 0.02080497,0.00113764,-0.00187965,-0.00052634,-0.00294669,0.00434775,- 0.00948124,0.03028538,-0.04490757,0.03395268,0.00028896,-0.00038348,0. 00056948,0.00012153,-0.00200277,0.00015355,-0.04021352,0.06594610,-0.0 0578776,0.01164878,-0.00370430,0.00179402,-0.00020501,-0.00017378,-0.0 0988554,-0.00395961,-0.03857574,-0.08113851,0.03715412,-0.12263777,0.0 0015545,-0.00032719,0.00088956,-0.00004210,0.00035458,0.00003989,0.100 72908,-0.04305046,0.16121276,-0.00417940,-0.01149827,0.00315890,-0.000 10136,0.00025231,0.00002474,-0.01275351,0.00297173,0.01687383,-0.17978 751,-0.04612500,0.04857476,-0.00009240,-0.00027681,-0.00001331,0.00103 503,0.00033082,-0.00007278,-0.02326813,-0.00249975,-0.00199588,0.22008 657,-0.02443299,-0.02248857,0.00901894,-0.00057078,-0.00159777,0.00005 914,0.00875963,0.00447059,-0.00469881,-0.04460764,-0.04832226,0.014245 65,-0.00022809,-0.00199455,0.00006262,-0.00046450,-0.00057768,0.000322 58,0.00296511,0.00429216,-0.00028351,0.05553826,0.06692664,0.00549817, 0.00583384,0.00159597,-0.00096117,0.00026520,-0.00022575,0.02630031,-0 .00177350,-0.01871839,0.04784486,0.01510823,-0.04760338,-0.00003365,0. 00026536,0.00005789,-0.00000833,-0.00007300,0.00063866,-0.01402661,-0. 00164505,0.00382317,-0.06619421,-0.01718164,0.06578789,-0.01535538,0.0 0147050,0.02022475,-0.16362641,0.14248957,0.13684499,0.03440180,-0.023 57237,0.00764892,-0.00590403,0.00196598,-0.00051917,-0.00011337,0.0003 3216,-0.00109200,-0.00033759,-0.00030464,0.00142872,0.00022208,-0.0008 1472,-0.00091113,-0.00009878,0.00028443,0.00025833,0.39768549,0.013967 42,0.01334534,0.00057910,0.00746224,-0.16648875,-0.09907661,-0.1403620 1,-0.03919440,0.03018457,0.00994908,-0.00494637,0.00542946,-0.00090392 ,-0.00113261,0.00277708,-0.00012473,0.00067256,-0.00014958,-0.00053572 ,0.00132823,0.00183224,0.00008715,-0.00065538,-0.00098432,-0.03922079, 0.61274257,0.02990580,-0.00927525,-0.02962501,0.09781046,-0.11064653,- 0.16637424,-0.01952833,0.02538353,-0.00164470,0.00339811,0.00112213,-0 .00113178,0.00062388,0.00013378,-0.00003588,0.00031507,0.00140811,-0.0 0273582,-0.00015393,0.00010849,0.00042166,-0.00012347,-0.00019402,-0.0 0007904,-0.23683238,-0.01692484,0.38562068,0.00147363,0.00227714,0.001 21665,-0.01113612,-0.00187802,0.02508031,0.00624717,0.00027381,0.00225 172,-0.00051168,-0.00003757,-0.00057782,-0.00011239,-0.00012608,0.0005 0560,0.00005412,0.00000758,0.00010004,0.00008239,-0.00000493,-0.000027 19,0.00000993,0.00008775,0.00010545,-0.10032892,-0.03794705,0.07400315 ,0.11043768,0.00152098,-0.00075775,-0.00092155,0.00918669,0.00572082,- 0.01005651,0.00114487,-0.00303742,0.00017713,-0.00002486,0.00002961,-0 .00012005,0.00009433,0.00005730,0.00008473,0.00002372,0.00012613,-0.00 027208,0.00003719,-0.00002237,-0.00000159,-0.00000476,-0.00000179,0.00 002763,-0.04304323,-0.06431811,0.05535113,0.04977650,0.09009532,0.0036 6578,0.00074094,0.00059607,0.02579446,-0.00080620,-0.01768072,0.004651 61,0.00049097,0.00211624,-0.00048940,-0.00025481,-0.00020921,-0.000186 49,-0.00021058,0.00051503,0.00018790,0.00004403,-0.00049621,0.00003134 ,0.00001268,-0.00007730,0.00000264,0.00007497,0.00003726,0.07068952,0. 05967175,-0.12916875,-0.10477719,-0.06690105,0.14911649,-0.00678520,-0 .00197410,-0.00050643,0.04629550,0.01750959,0.00152932,-0.17313169,-0. 10972319,0.16913386,-0.01597549,0.00479829,0.01945501,0.00032171,0.000 66507,-0.00120282,-0.00012830,-0.00025059,0.00039039,-0.00008113,-0.00 066320,-0.00119202,-0.00028669,0.00064163,0.00131633,-0.07462291,0.045 72515,0.01381379,-0.00038906,-0.01764477,0.00577680,0.40129553,-0.0089 9027,-0.00522821,-0.00447681,0.12663984,-0.06005650,-0.01985640,0.0149 6267,-0.11825462,0.07831727,-0.00545730,0.01356892,-0.01083365,0.00055 445,0.00082629,-0.00184214,-0.00013913,-0.00037554,0.00102229,0.000908 50,-0.00168271,-0.00235842,0.00023291,0.00023157,-0.00056304,-0.059289 38,-0.29304474,0.07083466,-0.01215657,-0.02748458,0.00872096,0.0077229 9,0.61044902,0.00523160,-0.00053977,0.00003014,-0.04780985,-0.01212298 ,0.00733298,0.10513821,0.09386011,-0.20513944,0.03213989,-0.00184078,- 0.02922889,-0.00027628,-0.00018320,0.00082415,-0.00008210,0.00026498,- 0.00032900,0.00044064,0.00015590,0.00048237,0.00014474,-0.00203317,-0. 00234516,0.02047966,-0.02935208,-0.08178458,0.00639036,0.02349288,-0.0 0202627,-0.24130312,-0.01025131,0.38433434,-0.00051172,-0.00003303,-0. 00056949,0.00613870,-0.00052096,0.00235145,-0.01119920,0.00822360,0.02 458078,0.00121050,-0.00213079,0.00173571,0.00007935,-0.00000845,-0.000 02707,0.00000427,-0.00006651,0.00011882,-0.00010661,0.00023733,0.00046 481,0.00005445,0.00002059,0.00011422,0.00178954,0.01056568,0.00251157, -0.00026988,-0.00022605,-0.00100572,-0.09293885,0.05265030,0.06005805, 0.10124513,-0.00002691,0.00010112,0.00010205,-0.00090220,-0.00290935,0 .00067098,-0.00255111,0.00658434,0.00319494,-0.00091714,-0.00044787,0. 00104250,-0.00003827,-0.00002374,-0.00000683,0.00000347,-0.00001552,-0 .00002507,-0.00011363,0.00009148,-0.00003725,0.00001989,0.00014342,0.0 0013407,0.01593449,-0.03496606,-0.01738620,-0.00000008,-0.00056173,-0. 00006317,0.05695781,-0.09754030,-0.06776863,-0.06878871,0.12899328,-0. 00047041,0.00022959,-0.00028071,0.00484540,0.00016928,0.00209773,0.026 76753,-0.00616680,-0.01848399,0.00385225,-0.00079567,0.00055077,0.0000 3741,-0.00002584,-0.00007294,-0.00000354,-0.00006378,0.00005663,-0.000 14561,0.00030821,0.00047493,0.00017954,-0.00018796,-0.00051394,0.00194 908,-0.00256867,0.00327526,-0.00101662,0.00023997,-0.00008110,0.055480 52,-0.07178569,-0.10333530,-0.08711430,0.07944081,0.11941171,0.0002944 6,0.00123745,0.00006647,0.00245108,0.00097805,0.00033720,-0.03763617,- 0.03143893,0.00182758,0.00492882,0.00434708,0.00172974,0.00005505,-0.0 0027084,-0.00005248,0.00006944,0.00012040,0.00000927,0.00010433,0.0000 6090,-0.00009374,0.00013975,0.00062630,0.00033035,0.00017876,0.0014804 1,0.00575125,-0.00004791,-0.00058817,-0.00014264,-0.00734705,-0.026841 59,0.00802312,-0.00125715,-0.00024996,-0.00074615,0.04454615,0.0003606 6,-0.00052925,-0.00085271,-0.00093627,0.00032768,-0.00074509,-0.035642 26,-0.21271103,0.00277388,0.00012019,-0.02322154,-0.01318723,-0.000074 71,-0.00007680,0.00002199,0.00000890,-0.00020227,-0.00005342,-0.000124 67,-0.00021939,-0.00059707,0.00030852,-0.00006674,-0.00030732,-0.00160 916,-0.00082419,-0.00019574,0.00000041,-0.00009842,0.00005883,-0.01265 171,-0.01928991,0.00832127,-0.00002720,0.00053281,0.00058890,0.0447088 0,0.26068224,0.00087048,-0.00068767,-0.00253960,0.00156675,0.00076128, 0.00006521,0.00219258,0.00227038,-0.03210960,0.00084420,-0.02541584,-0 .00671195,0.00005594,-0.00045592,0.00008104,-0.00007178,-0.00014884,0. 00003653,0.00003978,-0.00055323,-0.00033886,0.00017313,-0.00068995,-0. 00010520,0.00258824,0.00201172,0.00197904,-0.00012909,0.00016510,-0.00 019990,0.00861047,0.01754028,-0.00170456,-0.00042016,0.00061171,-0.000 68306,-0.01066967,-0.00013758,0.04638224,0.00446772,-0.00561658,0.0038 3094,-0.03352798,0.01770027,-0.00192136,0.00245012,-0.00104859,0.00059 363,0.00017615,-0.00123833,0.00036296,0.00010754,-0.00009013,-0.000034 35,0.00007198,-0.00054924,0.00046950,0.00008083,0.00024634,-0.00010489 ,0.00005777,-0.00013372,0.00004050,-0.00430784,0.02652385,0.00217586,- 0.00123509,0.00021678,-0.00084418,0.00024452,-0.00040172,0.00596050,-0 .00000587,0.00053900,-0.00026006,-0.00034370,0.00030455,-0.00022896,0. 03884916,-0.00155633,-0.01464581,0.01462865,0.02189717,-0.21064188,0.0 3298656,0.00105959,0.00030107,0.00066047,-0.00022101,-0.00020029,0.000 37402,0.00011783,-0.00000348,0.00053398,-0.00026609,0.00018799,0.00022 350,0.00007921,-0.00001166,0.00000031,-0.00003981,-0.00014162,0.000088 82,0.01265924,-0.02672262,-0.00396165,0.00006305,0.00023931,-0.0007159 6,0.00198290,-0.00119553,0.00037468,-0.00003611,-0.00018508,-0.0000503 4,-0.00032315,-0.00009576,-0.00023622,-0.02930593,0.25805324,0.0030596 8,0.02692084,-0.01482721,-0.00235769,0.03349375,-0.03828417,0.00130222 ,-0.00092013,0.00009266,0.00096200,0.00015503,-0.00275024,0.00005615,0 .00048152,-0.00055815,0.00028209,0.00061948,-0.00029205,0.00007635,0.0 0046713,-0.00000993,-0.00005353,0.00019090,-0.00001234,0.00485724,-0.0 1330564,0.00269051,-0.00048327,-0.00076532,-0.00041134,0.00208904,-0.0 0156235,0.00228399,-0.00013837,-0.00016169,-0.00015530,-0.00014743,0.0 0024889,-0.00010620,-0.00486076,-0.04156658,0.05470889,-0.00645643,-0. 00152575,-0.00380781,0.06078008,-0.00987210,0.00231112,0.09733235,-0.0 1184636,0.01528998,-0.01000571,-0.00064433,-0.01343633,0.00043455,0.00 028566,-0.00125190,0.00039282,-0.00003478,0.00044544,0.00051889,-0.000 71212,-0.00157659,0.00115281,0.00054081,0.00075783,-0.02346451,0.05862 818,0.01403093,-0.00267498,-0.00066847,-0.00105810,-0.05474576,-0.0596 5153,0.03475959,-0.00309041,0.00025989,-0.00241029,-0.00361514,0.00574 246,-0.00328585,-0.00284643,-0.00091407,-0.00175463,0.22975356,0.00695 543,0.00130848,0.00526813,-0.10212148,-0.00318857,-0.01168629,-0.10969 794,-0.00705617,-0.01303771,0.00734759,0.00007245,0.00679751,-0.000625 05,-0.00050743,0.00162322,0.00039427,-0.00000706,-0.00085440,-0.000634 03,0.00088238,0.00130768,0.00038906,-0.00006390,-0.00062097,0.02771418 ,-0.07917199,-0.02246902,0.00301733,0.00064984,0.00227918,0.04030590,0 .07167142,-0.04038709,0.00320097,-0.00036131,0.00297255,0.00903247,-0. 00484240,0.00622641,0.00287822,0.00084963,0.00144680,0.05304065,0.6338 9785,-0.00508154,-0.00186854,-0.00482839,0.04988345,-0.00530931,0.0045 1914,0.07610966,-0.00604776,0.00176866,-0.01180834,0.00068324,-0.01760 609,0.00036418,0.00034154,-0.00078017,-0.00026833,-0.00013547,0.000485 86,0.00055127,-0.00143038,-0.00179592,-0.00139783,0.00014598,-0.001682 48,-0.01681412,0.04590397,0.01352432,-0.00160839,-0.00028509,-0.001666 86,-0.02844098,-0.04299911,0.02546797,-0.00188691,-0.00001023,-0.00210 735,-0.00537455,0.00265855,-0.00289916,-0.00195762,-0.00055726,-0.0010 7757,-0.20760045,0.11390623,0.27706885,0.00090022,0.00017631,0.0005317 9,-0.01066731,0.00045485,-0.00114127,-0.01830572,0.00000509,-0.0090202 8,0.00076127,0.00018018,0.00055651,-0.00008754,-0.00005080,0.00020824, -0.00003415,-0.00000627,-0.00006581,-0.00009986,0.00001997,0.00012166, -0.00013968,-0.00005921,-0.00012575,0.00285025,-0.00883733,-0.00180907 ,0.00038508,0.00011745,0.00002996,0.00229934,0.00750922,-0.00660269,0. 00014144,-0.00011437,0.00020558,-0.00021120,-0.00006003,-0.00066883,0. 00044622,0.00010070,0.00028388,-0.01948475,0.01267881,0.03322591,0.050 68375,-0.00018219,-0.00004957,0.00000884,0.00251889,-0.00077743,0.0002 6261,0.00121822,0.00086033,-0.00198346,-0.00010005,-0.00025128,0.00007 705,0.00000253,0.00000052,-0.00007935,-0.00002222,-0.00001855,-0.00002 089,0.00000050,0.00008676,-0.00003444,0.00003251,0.00009301,-0.0000041 1,0.00006258,0.00212692,0.00012552,-0.00024302,-0.00010420,0.00016097, -0.00195815,-0.00175170,0.00100598,-0.00003270,0.00018116,0.00002241,0 .00064550,0.00038822,0.00069604,-0.00027296,-0.00005647,-0.00019632,0. 02781475,-0.13626848,-0.09256815,-0.03668220,0.16479910,0.00089855,0.0 0026500,0.00070437,-0.01046795,0.00055866,-0.00101509,-0.02180382,-0.0 0038546,-0.00991645,0.00089403,-0.00000336,0.00087483,-0.00009590,-0.0 0008707,0.00015805,0.00001706,-0.00004140,-0.00013868,-0.00009441,0.00 010558,0.00010330,-0.00000615,-0.00000824,-0.00022906,0.00338621,-0.00 911823,-0.00231855,0.00031828,0.00006780,0.00031138,0.00395106,0.00805 332,-0.00565837,0.00026308,0.00011750,0.00052964,-0.00052821,0.0004050 8,-0.00058622,0.00038481,0.00000675,0.00024952,0.04131896,-0.10629793, -0.09553859,-0.04250502,0.10900050,0.12607563,-0.01065679,-0.00134729, -0.01398394,0.10670567,0.00622604,0.01451110,0.06933033,0.00483079,0.0 0177354,-0.00689349,0.00129275,-0.00452875,0.00061547,0.00039332,-0.00 180434,0.00106982,-0.00046051,0.00089102,0.00044703,-0.00062852,-0.001 28229,0.00036486,0.00010864,0.00049837,-0.05246927,0.07571815,0.023812 52,-0.00337271,-0.00055003,-0.00256308,-0.03038524,-0.05829280,0.02814 949,-0.00285644,0.00067715,-0.00138247,-0.00300295,0.00082193,-0.00204 833,-0.00481683,-0.00639392,-0.00252089,-0.07636635,0.05086339,-0.0330 6536,0.00834699,0.00654389,0.00450229,0.22072255,-0.00881325,-0.001248 83,-0.00897437,0.11415700,-0.01282407,0.01388939,0.10460700,-0.0083323 8,0.01324524,-0.00721691,0.00090222,-0.00605647,0.00075899,0.00071443, -0.00169503,-0.00074474,0.00005041,0.00021640,0.00059420,-0.00090474,- 0.00150035,-0.00045881,0.00023030,0.00087241,-0.03479210,0.08374262,0. 02606641,-0.00330620,-0.00069683,-0.00303662,-0.03460041,-0.07328949,0 .03912693,-0.00302527,0.00036882,-0.00257780,-0.00292017,0.00078216,-0 .00165948,-0.01000778,-0.00525176,-0.00540198,-0.07457964,-0.31605049, -0.02402180,0.01268829,-0.03150666,0.00798867,-0.06468061,0.58755265,- 0.01034397,-0.00306012,-0.01564325,0.05403549,0.00302817,-0.00177780,0 .02950917,0.00398440,0.00113712,-0.00354978,0.00108961,-0.00398589,0.0 0050003,0.00087293,-0.00172503,-0.00130341,-0.00038351,-0.00171300,0.0 0021435,-0.00033870,-0.00039518,-0.00016859,0.00020676,0.00027615,-0.0 1796558,0.03272153,0.01110844,-0.00124090,-0.00012412,-0.00149116,-0.0 1333390,-0.02646833,0.01454683,-0.00099417,-0.00000717,-0.00120508,-0. 00134318,0.00032521,-0.00085430,-0.00363801,-0.00170987,-0.00129288,-0 .01664802,0.07558822,-0.07123406,0.00051262,-0.01481511,0.00492863,-0. 20652286,-0.15968066,0.33235953,0.00076009,-0.00014299,0.00058996,-0.0 1852448,-0.00029692,-0.00890049,-0.01092291,0.00009315,-0.00112223,0.0 0090560,-0.00014139,0.00056715,-0.00010013,0.00001853,0.00012424,-0.00 013725,0.00005031,-0.00013838,-0.00008239,0.00009945,0.00019972,-0.000 03220,-0.00000538,-0.00006498,0.00182873,-0.00902396,-0.00503073,0.000 15636,0.00015402,0.00017923,0.00352907,0.00825672,-0.00356475,0.000394 31,-0.00014950,0.00004769,0.00046158,-0.00007864,0.00031827,-0.0002615 8,-0.00003886,-0.00072883,0.00669326,-0.01504090,0.00470020,-0.0000858 2,-0.00026009,-0.00041282,-0.02254553,-0.01224675,0.04289505,0.0561404 8,0.00019895,-0.00023121,0.00010210,-0.00403068,0.00134133,0.00043275, -0.00377754,-0.00060686,-0.00022581,0.00028042,-0.00008951,0.00010811, -0.00000621,0.00007359,0.00003091,-0.00001571,0.00008133,-0.00004868,- 0.00001297,0.00003312,0.00008823,0.00002688,-0.00001266,0.00000033,0.0 0229346,-0.00318214,-0.00100812,0.00008465,0.00014950,0.00003789,0.000 63291,0.00302070,-0.00106907,0.00026152,-0.00014383,-0.00007265,0.0003 0594,-0.00002775,0.00022725,-0.00070034,0.00019472,-0.00079439,-0.0083 9698,-0.02717097,0.02128758,0.00011846,-0.00079529,0.00000055,-0.02538 093,-0.09357486,0.08950963,0.03329112,0.11621023,0.00087033,0.00015857 ,0.00085595,-0.02127390,-0.00019669,-0.01018778,-0.00984924,0.00017158 ,-0.00092790,0.00083500,-0.00017245,0.00073846,-0.00010140,-0.00009208 ,0.00011670,-0.00000314,-0.00005444,-0.00021974,-0.00008628,0.00011872 ,0.00012028,0.00001433,0.00001453,-0.00014643,0.00287266,-0.00876642,- 0.00375759,0.00024422,-0.00006196,0.00054646,0.00397870,0.00768461,-0. 00389127,0.00026505,0.00000083,0.00034187,0.00032741,0.00002009,0.0002 0546,-0.00042945,-0.00052019,-0.00034226,0.00564016,-0.00170964,0.0022 3789,-0.00044271,0.00020696,0.00006376,0.05485147,0.10247225,-0.135158 04,-0.05788435,-0.10363381,0.16921247,-0.00137578,-0.00001850,-0.00047 286,-0.02167388,-0.00073746,-0.00041463,-0.00577711,-0.00090602,0.0006 4134,0.00108548,0.00017483,-0.00077334,0.00005833,0.00010324,0.0004004 0,-0.00054940,-0.00006510,-0.00011525,-0.00002648,0.00003284,0.0002889 3,-0.00069663,-0.00008033,0.00006978,0.00400834,-0.00658457,-0.0041861 9,0.00045671,0.00019730,0.00048247,-0.00164729,0.00683947,-0.00161437, 0.00085737,-0.00056370,-0.00050983,0.00056277,-0.00014617,0.00061997,- 0.00021455,0.00113835,-0.00056506,-0.02441873,0.03399027,0.02047349,0. 00318137,-0.00087645,0.00030954,-0.12635092,0.07719520,0.08826528,-0.0 1968925,0.00247197,0.01815187,0.28321660,-0.00013178,0.00097219,0.0003 1997,-0.00074577,0.00188872,-0.00009291,-0.00233552,0.00017538,-0.0000 4827,0.00042822,0.00003728,0.00041102,0.00001237,-0.00014650,0.0000417 9,0.00075482,-0.00057634,0.00040266,-0.00002014,0.00000741,-0.00004579 ,-0.00021812,-0.00008593,-0.00019972,-0.00019519,-0.00071070,-0.000091 00,0.00008624,-0.00004833,0.00016739,0.00101288,0.00120274,-0.00133770 ,-0.00002607,0.00008134,0.00023234,-0.00013897,-0.00009004,-0.00002337 ,0.00083832,-0.00045121,0.00038132,0.03267809,-0.05811627,-0.01706956, -0.00172890,-0.00250667,0.00228088,0.07130712,-0.10433595,-0.04046541, -0.00962572,0.00971122,0.00703727,-0.02748407,0.37827731,-0.00322933,0 .00113503,-0.00036306,0.00120344,0.00150308,-0.00014158,-0.00199002,0. 00112637,-0.00082080,-0.00077655,0.00012734,0.00069291,-0.00004293,-0. 00022074,0.00015707,0.00144738,-0.00061624,-0.00024843,0.00005442,0.00 000761,-0.00006236,0.00050490,-0.00019950,-0.00000669,-0.00180862,0.00 032380,0.00210462,-0.00008675,0.00003226,-0.00022259,0.00248334,-0.000 16661,-0.00158016,-0.00040475,0.00032218,0.00049661,-0.00026387,-0.000 05495,-0.00029289,0.00081852,-0.00080791,0.00056666,0.02450412,-0.0298 4693,-0.00228740,-0.00007095,0.00078241,0.00081914,0.07532990,-0.03945 794,-0.08554935,0.02514349,-0.00372039,-0.01990365,-0.17488028,-0.0222 2704,0.19193196,0.00102170,-0.00040612,-0.00073975,-0.00550073,0.00143 974,0.00040271,-0.02140261,0.00240660,-0.00073326,-0.00138040,0.000089 31,-0.00051624,-0.00002458,0.00002811,0.00029153,-0.00066609,0.0001415 6,0.00006287,0.00005124,-0.00003564,0.00041204,-0.00059187,0.00004118, -0.00015444,-0.00222297,-0.00673956,-0.00016756,0.00089024,0.00038462, -0.00061830,0.00444750,0.00522840,-0.00532409,0.00043489,-0.00013788,0 .00049992,-0.00036444,-0.00123292,-0.00034854,0.00058315,0.00021519,0. 00058214,-0.13622267,-0.05478423,0.10441332,-0.01864777,0.00321898,0.0 1725802,-0.02931887,-0.03090874,0.02860532,0.00334699,0.00043696,0.000 02991,0.02104077,0.00392397,-0.01204938,0.28529873,-0.00065281,0.00003 322,-0.00021124,0.00231162,-0.00032771,-0.00011916,0.00272465,0.001276 61,-0.00018306,-0.00035219,0.00066914,-0.00048802,0.00003307,0.0000076 2,0.00000878,0.00036280,-0.00003999,0.00019760,-0.00003225,-0.00009555 ,-0.00002151,-0.00044537,-0.00049082,-0.00034020,-0.00023102,0.0019397 3,0.00074967,-0.00012244,-0.00003535,-0.00008349,-0.00056092,-0.001032 22,0.00105425,-0.00014066,-0.00007570,-0.00023285,-0.00065514,-0.00018 391,-0.00017943,0.00003321,-0.00010572,-0.00006300,-0.05159869,-0.0796 6550,0.03269722,0.01654331,0.00654901,-0.01390665,-0.02871435,-0.04235 580,0.02374927,0.00120906,-0.00313367,-0.00150835,-0.01343603,-0.07132 496,0.01731908,-0.00037050,0.38020283,-0.00067097,0.00007020,0.0007615 4,-0.00254645,-0.00108040,-0.00058863,0.00072020,-0.00189895,0.0002120 2,-0.00329517,-0.00109016,-0.00005529,0.00004781,-0.00002627,-0.000064 54,0.00046127,0.00016525,-0.00008332,-0.00001903,0.00027492,0.00011315 ,0.00161379,0.00055095,-0.00029183,0.00259407,-0.00068777,-0.00174700, -0.00041532,-0.00018551,0.00058110,-0.00177009,0.00041300,0.00198409,- 0.00006734,-0.00005395,-0.00017337,0.00103556,0.00090389,0.00044919,-0 .00027778,0.00003578,-0.00029803,0.09053507,0.03271592,-0.10037733,0.0 2251213,-0.00361965,-0.01778189,0.03327055,0.03619760,-0.01314619,-0.0 0039754,0.00002020,0.00128039,-0.01096543,0.00043804,0.01179492,-0.176 82585,-0.00229866,0.18792749,-0.00106746,-0.00001379,0.00016292,-0.000 73699,0.00021782,0.00017786,-0.00080775,-0.00007160,0.00018856,-0.0010 9414,0.00011723,0.00017516,-0.00001280,-0.00004923,-0.00006811,-0.0009 6530,-0.00075367,-0.00119424,-0.00000302,0.00003456,-0.00007572,-0.000 80499,0.00057740,-0.00125358,-0.00009904,0.00004345,-0.00018557,-0.000 07878,-0.00006313,0.00014260,0.00007631,-0.00014214,-0.00024551,-0.000 08309,0.00011113,0.00015686,-0.00001182,0.00014433,-0.00000287,-0.0000 1412,-0.00015456,0.00005512,-0.03243393,0.02922871,0.02532131,-0.00202 163,-0.00142584,0.00209083,-0.03731592,-0.01946316,0.03183578,-0.00154 735,0.00180247,0.00164441,-0.08682765,-0.04858720,0.04256299,-0.080177 05,0.04993405,0.02966499,0.47086518,0.00044910,-0.00024010,-0.00033086 ,0.00078191,0.00065513,0.00026040,-0.00078760,0.00064835,-0.00021212,- 0.00037355,-0.00011976,0.00031292,-0.00008470,-0.00000598,-0.00000163, -0.00153474,-0.00007752,-0.00093960,0.00008434,-0.00001519,0.00002019, 0.00130476,0.00010281,0.00096482,-0.00240882,-0.00055479,0.00107445,0. 00016343,0.00011298,-0.00044159,0.00231935,-0.00089096,-0.00093535,-0. 00012039,0.00018460,0.00037526,-0.00013639,-0.00026691,-0.00035081,0.0 0010701,-0.00015912,0.00036635,0.04339204,0.01052575,-0.02584503,-0.00 415532,-0.00126651,0.00151462,-0.03402278,0.02303689,0.01531831,0.0048 8828,-0.00226775,-0.00155326,-0.03565618,-0.14729048,0.04578313,0.0372 1783,-0.17085594,-0.03021255,-0.00885515,0.35495533,-0.00001792,-0.000 14137,-0.00015384,-0.00066057,0.00020770,0.00091791,-0.00051475,-0.000 10012,0.00099635,0.00007554,0.00013457,-0.00024713,0.00000833,0.000013 80,0.00005337,-0.00137804,-0.00071755,-0.00016783,-0.00000921,-0.00000 084,0.00005274,-0.00160455,0.00076336,-0.00050868,0.00006611,-0.000162 17,-0.00020543,0.00011346,0.00004330,-0.00008429,-0.00039062,0.0002958 1,-0.00004706,0.00013630,-0.00010713,-0.00015165,-0.00006259,-0.000150 00,-0.00007371,-0.00007392,0.00017280,-0.00017880,0.02204990,-0.022086 34,-0.02018540,0.00413798,0.00095541,-0.00149314,0.03115584,0.01171629 ,-0.02782087,0.00314787,-0.00113142,-0.00096688,0.04263544,0.05301381, -0.07674458,0.03174482,-0.03753049,-0.05981869,-0.04326874,0.01094128, 0.44607666,0.00012875,0.00004285,0.00006952,0.00019730,0.00001981,0.00 002002,0.00020953,-0.00003558,0.00001044,0.00011997,-0.00003801,0.0000 7333,-0.00001441,-0.00002657,-0.00002551,-0.00010843,-0.00007316,-0.00 005206,-0.00001293,0.00002234,-0.00003039,-0.00009943,0.00006957,-0.00 006564,-0.00006387,0.00026957,0.00000813,-0.00005015,-0.00002902,0.000 03324,-0.00009581,-0.00025079,0.00007387,-0.00004615,0.00003719,0.0000 2338,0.00000994,0.00005717,-0.00000415,0.00000311,-0.00005515,0.000004 15,-0.00171647,0.00038545,-0.00017888,0.00007580,0.00011749,0.00014669 ,-0.00181612,-0.00058179,-0.00027166,0.00002501,-0.00009526,0.00015987 ,-0.02491605,-0.01510430,0.00388335,-0.02157112,0.01687869,0.00029945, -0.18585700,0.00024779,-0.05593309,0.24020079,0.00005673,0.00000135,0. 00005619,-0.00021144,-0.00001672,0.00018177,0.00015778,-0.00006487,-0. 00020468,-0.00008997,0.00000295,-0.00005538,0.00000529,0.00000565,0.00 000013,-0.00003478,0.00001302,-0.00001090,-0.00000538,0.00000266,0.000 00097,0.00005502,-0.00000936,0.00000972,0.00017440,0.00000346,-0.00018 074,-0.00001906,-0.00001016,0.00004366,-0.00012849,0.00010689,0.000159 97,0.00001787,-0.00002052,-0.00003856,0.00003172,0.00003409,0.00003600 ,-0.00003311,0.00003063,-0.00003974,0.00079958,-0.00361692,0.00282320, 0.00057092,-0.00006233,0.00011149,-0.00082458,-0.00375822,-0.00207704, -0.00053452,-0.00005670,-0.00009891,-0.02553174,-0.00320729,0.00557742 ,0.02904646,-0.00810629,-0.00376144,-0.00033823,-0.03406194,-0.0001941 3,-0.00154122,0.04592154,-0.00012659,-0.00001224,0.00002921,-0.0001539 2,-0.00002060,-0.00016680,-0.00018982,0.00001209,-0.00013080,-0.000110 31,0.00002765,0.00003638,-0.00000754,0.00000756,-0.00000187,0.00006748 ,0.00007074,-0.00003299,-0.00000708,-0.00000805,-0.00000037,0.00005250 ,-0.00008111,-0.00001964,0.00015369,-0.00019581,0.00000570,-0.00001698 ,-0.00000543,0.00001730,0.00019825,0.00016483,-0.00006560,-0.00001997, 0.00001408,0.00002368,-0.00001978,0.00001202,0.00000859,-0.00001433,-0 .00001447,0.00001886,0.00049826,-0.00091084,-0.00021172,0.00017298,0.0 0012413,0.00004073,0.00075708,0.00159097,0.00003002,0.00027446,-0.0001 1677,0.00008594,0.01363076,0.00340845,0.00341238,0.00792405,-0.0022624 9,0.00496531,-0.06178347,0.00003150,-0.05751813,0.05936397,-0.00091977 ,0.05961538,-0.00037404,0.00000324,-0.00006987,-0.00007739,0.00000807, 0.00012965,-0.00008924,0.00001763,0.00013179,-0.00035507,0.00001421,-0 .00006535,-0.00005374,-0.00001698,-0.00001860,0.00000673,-0.00036240,- 0.00018518,-0.00005085,0.00001789,-0.00002118,0.00003158,0.00032023,-0 .00024667,0.00005303,-0.00013886,-0.00014152,0.00001340,-0.00001190,0. 00001704,0.00005371,0.00010624,-0.00016462,0.00001447,0.00001327,0.000 01360,0.00003520,0.00000602,-0.00000172,0.00003538,-0.00000833,0.00000 020,0.00048673,0.00148495,0.00043856,-0.00028571,-0.00012006,0.0001757 7,0.00056752,-0.00165864,0.00094996,-0.00031220,0.00021103,0.00018593, -0.00030829,-0.00469984,0.01766903,0.00097194,0.00728177,0.01449719,-0 .03898048,-0.00282033,-0.03136069,-0.00460124,-0.00162327,-0.02064312, 0.04321840,-0.00021685,0.00003443,-0.00009509,0.00014337,-0.00009718,- 0.00000971,-0.00017203,-0.00007479,0.00006764,0.00026002,0.00003402,0. 00005311,-0.00002361,0.00001294,-0.00000837,0.00004740,0.00004848,-0.0 0005792,0.00001660,0.00001031,0.00001536,0.00001692,0.00001874,0.00012 213,0.00010491,0.00001134,-0.00002893,0.00000285,-0.00000457,0.0000099 0,-0.00012227,0.00004304,0.00000672,0.00000522,-0.00001229,-0.00001328 ,-0.00000992,0.00000115,-0.00000713,0.00000942,0.00001351,0.00000385,- 0.00274187,-0.00376909,-0.00230073,0.00053372,0.00032868,-0.00062744,0 .00251838,-0.00324613,0.00273826,-0.00047834,0.00047611,0.00048206,-0. 01006024,-0.00346601,0.02328391,0.01080111,-0.01285301,-0.02687569,-0. 00229367,-0.03214282,-0.01593716,-0.00031715,0.00686828,-0.00091636,0. 00197612,0.04776531,0.00008461,-0.00004374,-0.00018930,-0.00015839,0.0 0002683,0.00025528,-0.00012577,0.00005223,0.00024474,0.00003822,-0.000 00818,-0.00020776,-0.00005699,0.00001543,0.00003855,0.00031787,0.00012 247,0.00026673,-0.00006185,-0.00000539,0.00003829,0.00031210,-0.000099 17,0.00027123,-0.00009399,-0.00015675,-0.00012579,0.00004974,0.0000182 4,-0.00002249,-0.00005993,0.00012857,-0.00015835,0.00004782,-0.0000242 0,-0.00001581,0.00000704,-0.00005848,-0.00000289,0.00000953,0.00005448 ,-0.00001540,0.00069197,-0.00023819,-0.00078364,-0.00004866,-0.0001071 6,-0.00018477,0.00020266,0.00069447,-0.00138722,0.00005656,-0.00002459 ,-0.00030574,0.00853473,0.01346326,-0.02375551,0.00525700,-0.01634501, -0.01564533,-0.02610562,-0.01614095,-0.20173192,-0.00760800,-0.0014190 9,-0.01014117,0.01871003,0.02009467,0.25355664||-0.00000451,-0.0000009 8,-0.00000397,-0.00000821,0.00001500,-0.00000619,-0.00000538,-0.000005 42,0.00000264,-0.00000337,-0.00000134,-0.00000510,0.00000132,-0.000001 18,-0.00000094,0.00000107,0.00000128,0.00000094,0.00000005,0.00000072, 0.00000020,0.00000174,-0.00000282,0.00000011,0.00000908,-0.00000536,-0 .00000370,-0.00000030,-0.00000022,-0.00000035,0.00000372,0.00000318,0. 00000219,-0.00000049,0.00000132,-0.00000164,-0.00000381,0.00000271,-0. 00000341,0.00000016,0.00000148,0.00000166,-0.00000408,-0.00000927,-0.0 0000215,0.00000243,0.00000125,0.00000337,0.00001159,-0.00000027,0.0000 1436,0.00000026,-0.00000182,0.00000163,0.00000029,-0.00000136,0.000001 92,-0.00000058,0.00000238,0.00000145,-0.00000010,-0.00000070,-0.000002 44,0.00000037,-0.00000104,-0.00000077,-0.00000125,0.00000248,0.0000001 9|||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:14:23 2018.