Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14628. 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\endo\xlt15endots_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 -0.56883 0.66011 1.46325 C -0.96038 1.35354 0.34242 C -1.0577 -1.37158 0.27659 C -0.61224 -0.76436 1.42283 H -0.05576 1.15309 2.28331 H -0.12593 -1.33125 2.21175 C 0.6321 0.71945 -0.9388 H 0.28221 1.4791 -1.61132 C 0.6286 -0.66252 -0.99333 H 0.23127 -1.38042 -1.68092 H -0.92576 -2.44225 0.12682 H -0.78146 2.42669 0.26711 C -2.10066 -0.72103 -0.59719 H -2.0213 -1.07371 -1.64244 H -3.09526 -1.07141 -0.24485 C -2.0594 0.81946 -0.54578 H -1.98705 1.23689 -1.56707 H -3.02384 1.19718 -0.14203 O 1.73006 -1.17085 -0.27734 O 1.75925 1.15735 -0.20525 C 2.41094 -0.03102 0.31796 H 3.45063 -0.03289 -0.03262 H 2.26308 -0.06532 1.40513 Add virtual bond connecting atoms C7 and C2 Dist= 4.04D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.31D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.21D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3749 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.14 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5106 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3715 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2269 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5081 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.383 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4143 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.2826 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0705 calculate D2E/DX2 analytically ! ! R17 R(9,19) 1.4086 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.2737 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.106 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1118 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5419 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.1117 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4551 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4528 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.172 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.42 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3061 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.2786 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.3883 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.5429 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.3623 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8537 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.2562 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.1453 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.7186 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 121.1878 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.2135 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.2064 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.3513 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4207 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.1524 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4179 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 85.5737 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.5299 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 100.9991 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 132.9802 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.4494 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.3807 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 103.7016 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.3129 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 82.6282 calculate D2E/DX2 analytically ! ! A28 A(3,9,19) 100.7982 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 134.1347 calculate D2E/DX2 analytically ! ! A30 A(7,9,19) 109.7894 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 112.0048 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 105.4486 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 111.123 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 107.4035 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 113.1503 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.2598 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.3758 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.1617 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 97.4755 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 113.098 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 111.2237 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 107.3072 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.3741 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.1689 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.3051 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 97.0663 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 106.9276 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 106.9189 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.4706 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.1405 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.5233 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.1422 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.7727 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 116.3618 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.3929 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.3757 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6511 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.5193 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -1.4635 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -158.4367 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.8224 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 167.8559 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -168.9969 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.3186 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -168.8895 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0651 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -57.8758 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -46.8362 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.1185 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 64.1776 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4422 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.6032 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -179.5441 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.4595 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.3255 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9911 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.9453 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.9207 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.6041 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.4466 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 44.5806 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.1028 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1785 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.2316 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 167.9084 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.5017 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -31.7225 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.8674 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.0719 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 167.8894 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 56.7927 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.8415 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 45.8027 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -65.2939 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.6502 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -70.3885 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 178.5148 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 154.6427 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -90.7255 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 29.8137 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.658 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.2898 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.171 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -43.9959 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.6359 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -168.8249 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -43.5805 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 67.7386 calculate D2E/DX2 analytically ! ! D55 D(20,7,8,17) -143.6704 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) 0.6251 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 97.239 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,19) -108.0811 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -100.9751 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) -4.3612 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,19) 150.3187 calculate D2E/DX2 analytically ! ! D62 D(20,7,9,3) 109.968 calculate D2E/DX2 analytically ! ! D63 D(20,7,9,10) -153.4181 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,19) 1.2618 calculate D2E/DX2 analytically ! ! D65 D(2,7,20,21) 108.9537 calculate D2E/DX2 analytically ! ! D66 D(8,7,20,21) -161.5108 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,21) -5.3497 calculate D2E/DX2 analytically ! ! D68 D(7,8,17,16) 27.6754 calculate D2E/DX2 analytically ! ! D69 D(3,9,10,14) 44.42 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,14) -62.5919 calculate D2E/DX2 analytically ! ! D71 D(19,9,10,14) 143.1322 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) -109.644 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,21) 3.3475 calculate D2E/DX2 analytically ! ! D74 D(10,9,19,21) 164.0143 calculate D2E/DX2 analytically ! ! D75 D(9,10,14,13) -29.8517 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,10) -32.4572 calculate D2E/DX2 analytically ! ! D77 D(15,13,14,10) -148.4181 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,10) 93.919 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) 1.4379 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 126.7632 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -117.9465 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -123.7949 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) 1.5304 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 116.8207 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.9725 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -113.7023 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) 1.5881 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 30.8828 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -95.4988 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 146.8052 calculate D2E/DX2 analytically ! ! D91 D(9,19,21,20) -6.4901 calculate D2E/DX2 analytically ! ! D92 D(9,19,21,22) -122.5014 calculate D2E/DX2 analytically ! ! D93 D(9,19,21,23) 110.4449 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) 7.2264 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) 123.2366 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) -109.5422 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 -0.568825 0.660110 1.463253 2 6 0 -0.960381 1.353543 0.342420 3 6 0 -1.057699 -1.371581 0.276586 4 6 0 -0.612243 -0.764359 1.422834 5 1 0 -0.055757 1.153088 2.283306 6 1 0 -0.125933 -1.331247 2.211754 7 6 0 0.632103 0.719446 -0.938796 8 1 0 0.282210 1.479103 -1.611318 9 6 0 0.628603 -0.662519 -0.993331 10 1 0 0.231273 -1.380421 -1.680917 11 1 0 -0.925759 -2.442248 0.126820 12 1 0 -0.781459 2.426687 0.267111 13 6 0 -2.100663 -0.721025 -0.597185 14 1 0 -2.021299 -1.073706 -1.642437 15 1 0 -3.095260 -1.071410 -0.244846 16 6 0 -2.059396 0.819457 -0.545778 17 1 0 -1.987048 1.236894 -1.567073 18 1 0 -3.023843 1.197180 -0.142026 19 8 0 1.730060 -1.170850 -0.277335 20 8 0 1.759254 1.157345 -0.205250 21 6 0 2.410941 -0.031020 0.317963 22 1 0 3.450631 -0.032892 -0.032624 23 1 0 2.263084 -0.065316 1.405132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374930 0.000000 3 C 2.403111 2.727656 0.000000 4 C 1.425704 2.402916 1.371508 0.000000 5 H 1.085704 2.150713 3.377094 2.174096 0.000000 6 H 2.172996 3.376212 2.148183 1.086395 2.486356 7 C 2.686185 2.140000 2.950420 3.054074 3.323122 8 H 3.293630 2.318812 3.672320 3.878047 3.922831 9 C 3.036114 2.893719 2.226898 2.718073 3.808035 10 H 3.832718 3.603955 2.343789 3.274801 4.713398 11 H 3.396775 3.802067 1.089112 2.143188 4.281796 12 H 2.144006 1.090561 3.808312 3.398103 2.492737 13 C 2.915384 2.546946 1.508136 2.509532 3.998896 14 H 3.842019 3.310097 2.167926 3.387775 4.922746 15 H 3.506941 3.283746 2.124535 3.006794 4.536356 16 C 2.506671 1.510622 2.545649 2.911728 3.482757 17 H 3.395131 2.171132 3.326697 3.851577 4.308402 18 H 2.982026 2.125327 3.261823 3.480264 3.833238 19 O 3.415689 3.741006 2.849337 2.922703 3.891878 20 O 2.907077 2.781160 3.816131 3.459422 3.080129 21 C 3.266245 3.644643 3.718908 3.301237 3.368870 22 H 4.344413 4.638953 4.713039 4.377253 4.366330 23 H 2.923924 3.678756 3.742665 2.959135 2.762738 6 7 8 9 10 6 H 0.000000 7 C 3.834831 0.000000 8 H 4.762408 1.073215 0.000000 9 C 3.359924 1.383045 2.255757 0.000000 10 H 3.909335 2.262929 2.860824 1.070527 0.000000 11 H 2.494192 3.682225 4.456154 2.614998 2.394601 12 H 4.281754 2.523300 2.357499 3.622179 4.394828 13 C 3.487416 3.108000 3.398104 2.758486 2.654657 14 H 4.302735 3.278879 3.438598 2.759057 2.273683 15 H 3.862551 4.193086 4.447434 3.820285 3.636428 16 C 3.995972 2.721880 2.655867 3.101918 3.372709 17 H 4.933420 2.742706 2.282576 3.283075 3.432819 18 H 4.509003 3.772136 3.628813 4.186115 4.428091 19 O 3.109019 2.283913 3.301217 1.408637 2.064055 20 O 3.948282 1.414325 2.064513 2.282838 3.309468 21 C 3.422392 2.303673 3.245627 2.301089 3.250747 22 H 4.417552 3.054711 3.849324 3.046839 3.859659 23 H 2.821458 2.961410 3.925310 2.963242 3.921920 11 12 13 14 15 11 H 0.000000 12 H 4.873093 0.000000 13 C 2.206171 3.520710 0.000000 14 H 2.490660 4.175683 1.105999 0.000000 15 H 2.593081 4.225217 1.111816 1.762571 0.000000 16 C 3.517988 2.208416 1.541892 2.188191 2.176913 17 H 4.187087 2.496654 2.187930 2.312082 2.881785 18 H 4.209474 2.589858 2.176911 2.900560 2.272042 19 O 2.972065 4.421134 3.870282 3.993199 4.826454 20 O 4.502958 2.879162 4.310551 4.619056 5.341837 21 C 4.121180 4.029184 4.654909 4.957329 5.631822 22 H 4.998321 4.904075 5.622199 5.798000 6.631157 23 H 4.177632 4.095658 4.845773 5.353547 5.696183 16 17 18 19 20 16 C 0.000000 17 H 1.105681 0.000000 18 H 1.111687 1.762748 0.000000 19 O 4.288748 4.612759 5.312765 0.000000 20 O 3.848664 3.986937 4.783681 2.329494 0.000000 21 C 4.631768 4.950078 5.590791 1.455057 1.452811 22 H 5.599127 5.790962 6.591196 2.077305 2.075384 23 H 4.824179 5.347277 5.651477 2.082550 2.083765 21 22 23 21 C 0.000000 22 H 1.097210 0.000000 23 H 1.097713 1.865063 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 -0.568825 0.660110 1.463253 2 6 0 -0.960381 1.353543 0.342420 3 6 0 -1.057699 -1.371581 0.276586 4 6 0 -0.612243 -0.764359 1.422834 5 1 0 -0.055757 1.153088 2.283306 6 1 0 -0.125933 -1.331247 2.211754 7 6 0 0.632103 0.719446 -0.938796 8 1 0 0.282210 1.479103 -1.611318 9 6 0 0.628603 -0.662519 -0.993331 10 1 0 0.231273 -1.380421 -1.680917 11 1 0 -0.925758 -2.442248 0.126820 12 1 0 -0.781459 2.426687 0.267111 13 6 0 -2.100663 -0.721025 -0.597185 14 1 0 -2.021299 -1.073706 -1.642437 15 1 0 -3.095260 -1.071410 -0.244846 16 6 0 -2.059396 0.819457 -0.545778 17 1 0 -1.987048 1.236894 -1.567073 18 1 0 -3.023843 1.197180 -0.142026 19 8 0 1.730060 -1.170849 -0.277335 20 8 0 1.759254 1.157346 -0.205250 21 6 0 2.410941 -0.031019 0.317963 22 1 0 3.450631 -0.032891 -0.032624 23 1 0 2.263084 -0.065315 1.405132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526499 1.0807211 0.9915079 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.074923518425 1.247427283589 2.765147479214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.814857371238 2.557825605552 0.647080068514 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 -1.998760767861 -2.591912467284 0.522671838281 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 -1.156971140011 -1.444429026670 2.688766638649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.105365686564 2.179020875973 4.314823063665 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 -0.237978222300 -2.515691921378 4.179609379405 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.194501485743 1.359556501395 -1.774067288558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.533299269203 2.795100061630 -3.044949686898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 1.187887936782 -1.251978875085 -1.877123503215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.437043308248 -2.608617186936 -3.176472736021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.749429920324 -4.615179829782 0.239655114263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.476744174536 4.585773930465 0.504766683172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -3.969677326164 -1.362540164869 -1.128516054576 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.819700975666 -2.029010638858 -3.103756074427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.849193143884 -2.024672210394 -0.462691838642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -3.891694546834 1.548548942477 -1.031370903263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -3.754976789338 2.337390575994 -2.961338754149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.714235381130 2.262341622860 -0.268390197658 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 3.269340195090 -2.212584857405 -0.524087150973 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 3.324508030093 2.187066086953 -0.387866242684 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 4.556018407964 -0.058618076706 0.600863036482 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 6.520747771731 -0.062155273503 -0.061650379268 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 4.276609183356 -0.123428176852 2.655314706645 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 382.1367605822 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) = -0.740905475880E-02 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=2.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=1.08D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.22D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.58D-06 Max=8.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.95D-06 Max=3.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.82D-07 Max=7.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.08D-07 Max=9.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.44D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.62D-09 Max=1.22D-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 -- -1.16721 -1.08726 -1.05789 -0.96515 -0.95408 Alpha occ. eigenvalues -- -0.94806 -0.86984 -0.80245 -0.79037 -0.76421 Alpha occ. eigenvalues -- -0.65908 -0.63384 -0.62259 -0.60088 -0.58315 Alpha occ. eigenvalues -- -0.56816 -0.55463 -0.53008 -0.50566 -0.49875 Alpha occ. eigenvalues -- -0.49275 -0.48501 -0.46406 -0.46221 -0.44417 Alpha occ. eigenvalues -- -0.43042 -0.42330 -0.38960 -0.31182 -0.29869 Alpha virt. eigenvalues -- 0.01514 0.02450 0.06101 0.08305 0.08802 Alpha virt. eigenvalues -- 0.11229 0.14374 0.14857 0.16296 0.17057 Alpha virt. eigenvalues -- 0.17280 0.18384 0.18450 0.18889 0.19185 Alpha virt. eigenvalues -- 0.20344 0.20800 0.20887 0.21230 0.21764 Alpha virt. eigenvalues -- 0.22019 0.22674 0.23039 0.23533 0.24052 Alpha virt. eigenvalues -- 0.24170 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16721 -1.08726 -1.05789 -0.96515 -0.95408 1 1 C 1S 0.07894 0.31611 0.01814 -0.30121 -0.31615 2 1PX 0.00647 -0.04569 0.00443 -0.00159 -0.02739 3 1PY -0.01268 -0.04640 0.01870 0.08294 0.04483 4 1PZ -0.03404 -0.10973 -0.01127 -0.00786 0.01360 5 2 C 1S 0.08072 0.34767 0.04337 -0.04364 -0.08666 6 1PX 0.01963 -0.03417 0.01742 -0.02897 -0.12916 7 1PY -0.02833 -0.10574 0.00434 0.04366 0.02208 8 1PZ -0.00194 0.01060 -0.00422 -0.13567 -0.12918 9 3 C 1S 0.07518 0.34167 -0.05367 -0.11589 0.02102 10 1PX 0.01845 -0.02638 -0.01295 -0.03384 -0.13287 11 1PY 0.02706 0.10785 -0.00049 -0.03255 -0.01038 12 1PZ 0.00033 0.01658 0.00316 -0.13810 -0.12993 13 4 C 1S 0.07665 0.31502 -0.02969 -0.33703 -0.26477 14 1PX 0.00657 -0.04318 -0.00076 -0.00032 -0.03867 15 1PY 0.01581 0.05610 0.01514 -0.05774 -0.07906 16 1PZ -0.03161 -0.10509 0.01545 0.00364 -0.01338 17 5 H 1S 0.02627 0.09020 0.01012 -0.12570 -0.13555 18 6 H 1S 0.02508 0.08983 -0.01304 -0.14092 -0.11365 19 7 C 1S 0.30051 0.08794 0.16033 0.37178 -0.23412 20 1PX 0.13423 -0.09642 0.12249 -0.01114 0.00834 21 1PY -0.07861 -0.01253 0.10968 -0.07606 0.04756 22 1PZ 0.09320 -0.00326 0.08040 -0.06192 0.00270 23 8 H 1S 0.07499 0.06105 0.06747 0.17050 -0.08839 24 9 C 1S 0.30274 0.07607 -0.15810 0.36070 -0.21604 25 1PX 0.13751 -0.09846 -0.11623 -0.00529 -0.00225 26 1PY 0.06833 0.02202 0.12064 0.08856 -0.06071 27 1PZ 0.10239 -0.00741 -0.07466 -0.05310 -0.00106 28 10 H 1S 0.07454 0.05700 -0.06806 0.15825 -0.07097 29 11 H 1S 0.02619 0.10925 -0.02772 -0.02864 0.01470 30 12 H 1S 0.02884 0.11232 0.02599 0.00552 -0.03664 31 13 C 1S 0.05195 0.35719 -0.02559 0.10830 0.40434 32 1PX 0.01937 0.06176 -0.00879 -0.01188 -0.04510 33 1PY 0.00759 0.05279 0.00972 0.03384 0.05631 34 1PZ 0.00962 0.05529 -0.00410 -0.05664 -0.02855 35 14 H 1S 0.02142 0.13616 -0.01291 0.07594 0.18461 36 15 H 1S 0.01676 0.13758 -0.01000 0.03982 0.18905 37 16 C 1S 0.05303 0.36012 0.00922 0.14349 0.34581 38 1PX 0.01991 0.06064 0.00798 -0.00247 -0.06470 39 1PY -0.00857 -0.05786 0.01213 -0.00894 -0.08565 40 1PZ 0.00926 0.05158 0.00260 -0.05038 -0.04546 41 17 H 1S 0.02176 0.13720 0.00675 0.09270 0.15757 42 18 H 1S 0.01722 0.13933 0.00336 0.05495 0.16131 43 19 O 1S 0.47281 -0.15877 -0.61839 -0.05644 0.06086 44 1PX -0.06276 -0.03224 0.06076 -0.16839 0.13194 45 1PY 0.21302 -0.05376 -0.08630 -0.04047 0.03699 46 1PZ -0.02216 -0.00968 0.02845 -0.14462 0.08635 47 20 O 1S 0.46275 -0.13543 0.62755 -0.06828 0.08433 48 1PX -0.06680 -0.03537 -0.06089 -0.17423 0.14339 49 1PY -0.20824 0.05212 -0.09023 0.05704 -0.05138 50 1PZ -0.03242 -0.00855 -0.02988 -0.14399 0.08821 51 21 C 1S 0.32530 -0.12404 0.00813 -0.34667 0.26348 52 1PX -0.15289 0.02544 0.00086 -0.02635 0.02759 53 1PY 0.00415 0.00261 0.24758 -0.00298 0.00788 54 1PZ -0.11634 0.03749 0.00607 -0.03158 -0.00303 55 22 H 1S 0.09805 -0.04822 0.00287 -0.15956 0.12895 56 23 H 1S 0.10513 -0.03408 0.00275 -0.17148 0.10554 6 7 8 9 10 O O O O O Eigenvalues -- -0.94806 -0.86984 -0.80245 -0.79037 -0.76421 1 1 C 1S 0.21754 -0.03856 0.17011 -0.25210 -0.20540 2 1PX -0.03177 0.02058 -0.00942 -0.03088 -0.07407 3 1PY 0.16741 -0.00244 0.09634 -0.17054 0.23214 4 1PZ -0.09096 -0.00175 -0.00266 0.01356 -0.20646 5 2 C 1S 0.44786 -0.02676 0.07743 -0.04813 0.36325 6 1PX -0.03100 0.02856 -0.00623 -0.18929 0.01342 7 1PY 0.01590 -0.00507 -0.02071 0.01257 0.13927 8 1PZ 0.01749 -0.02896 0.13224 -0.21789 -0.02785 9 3 C 1S -0.44621 -0.01769 -0.10845 0.03073 0.36022 10 1PX 0.00456 0.02588 -0.00139 0.18607 0.01517 11 1PY 0.01449 0.00216 0.00292 -0.00367 -0.13846 12 1PZ -0.02636 -0.02425 -0.12492 0.22325 -0.03701 13 4 C 1S -0.24375 -0.03216 -0.15025 0.25889 -0.20469 14 1PX 0.03649 0.01885 0.02059 0.02032 -0.08703 15 1PY 0.15488 -0.00329 0.11471 -0.16350 -0.21598 16 1PZ 0.10079 -0.00358 0.02239 -0.01434 -0.21930 17 5 H 1S 0.09628 -0.01219 0.09951 -0.16094 -0.14440 18 6 H 1S -0.10713 -0.00936 -0.08853 0.16513 -0.14415 19 7 C 1S 0.02447 0.24019 -0.33016 -0.09895 -0.05159 20 1PX -0.05253 -0.12921 -0.01993 -0.01637 -0.06236 21 1PY 0.07039 -0.21048 -0.23672 -0.07029 0.06731 22 1PZ 0.01065 -0.10698 0.03209 -0.01815 0.03216 23 8 H 1S 0.05316 0.09400 -0.25608 -0.05435 0.01117 24 9 C 1S -0.13152 0.23933 0.33747 0.10279 -0.02185 25 1PX 0.04588 -0.12733 0.01333 0.01530 -0.05498 26 1PY 0.04346 0.22016 -0.22885 -0.06890 -0.08941 27 1PZ 0.00601 -0.09109 -0.04601 0.00663 0.02082 28 10 H 1S -0.09710 0.09336 0.25723 0.05749 0.03593 29 11 H 1S -0.21249 -0.00670 -0.03677 0.01205 0.25134 30 12 H 1S 0.21192 -0.01258 0.01245 -0.02501 0.25090 31 13 C 1S -0.21109 -0.05046 0.04153 -0.34939 -0.14799 32 1PX -0.06331 0.02864 -0.00223 0.02971 0.15959 33 1PY 0.15295 -0.00998 -0.01023 0.19385 -0.15903 34 1PZ -0.04908 -0.01756 -0.04043 0.03392 0.10926 35 14 H 1S -0.10193 -0.00678 0.04871 -0.20841 -0.09106 36 15 H 1S -0.09803 -0.03773 0.01406 -0.19859 -0.10090 37 16 C 1S 0.27425 -0.05673 -0.02909 0.35786 -0.13813 38 1PX 0.06109 0.02898 -0.00968 -0.02743 0.16761 39 1PY 0.13440 0.00582 -0.02549 0.18931 0.14798 40 1PZ 0.05586 -0.01884 0.03321 -0.02587 0.11854 41 17 H 1S 0.12726 -0.00993 -0.04270 0.21359 -0.08826 42 18 H 1S 0.12945 -0.04161 -0.00604 0.20344 -0.09314 43 19 O 1S 0.10149 -0.36590 -0.11954 -0.04716 0.02964 44 1PX 0.08252 0.10773 -0.29204 -0.11469 0.00013 45 1PY 0.02815 0.16636 -0.04935 -0.01779 -0.03860 46 1PZ 0.04771 0.08926 -0.22782 -0.07257 0.01774 47 20 O 1S -0.08534 -0.37318 0.10941 0.04777 0.03732 48 1PX -0.02134 0.10240 0.28893 0.11844 0.03226 49 1PY 0.01300 -0.17215 -0.07338 -0.02634 0.02949 50 1PZ 0.00206 0.07544 0.22055 0.06642 0.04745 51 21 C 1S 0.06182 0.45302 0.00137 0.00080 0.04407 52 1PX 0.00587 0.09939 0.00385 0.00278 0.02722 53 1PY -0.06641 -0.00728 0.27129 0.10122 0.01442 54 1PZ 0.00268 0.08084 0.00928 0.00061 0.01629 55 22 H 1S 0.02963 0.24076 0.00076 0.00159 0.03324 56 23 H 1S 0.02903 0.23858 0.00128 -0.00160 0.01999 11 12 13 14 15 O O O O O Eigenvalues -- -0.65908 -0.63384 -0.62259 -0.60088 -0.58315 1 1 C 1S -0.05193 -0.01163 -0.05238 -0.21746 -0.02173 2 1PX -0.10442 0.15775 -0.03443 -0.05160 -0.07332 3 1PY -0.01796 0.10773 -0.16910 -0.11124 0.05146 4 1PZ -0.16411 0.12696 -0.18663 -0.14093 -0.03159 5 2 C 1S 0.02451 0.00828 -0.04598 0.21821 -0.01419 6 1PX -0.06275 0.09003 0.03055 0.04719 -0.04931 7 1PY -0.14365 0.18493 -0.24337 0.17855 0.00437 8 1PZ 0.05512 -0.03722 -0.08347 -0.13495 0.11503 9 3 C 1S 0.03127 0.00727 -0.06165 -0.21486 -0.01918 10 1PX -0.05300 0.07663 0.03890 -0.03669 -0.05854 11 1PY 0.13540 -0.18838 0.25834 0.16591 0.01324 12 1PZ 0.05697 -0.04129 -0.05250 0.14350 0.12163 13 4 C 1S -0.05774 -0.00346 -0.03127 0.21924 -0.00987 14 1PX -0.10457 0.15018 -0.02354 0.04783 -0.07833 15 1PY 0.03618 -0.12940 0.16895 -0.12473 -0.05045 16 1PZ -0.16305 0.12259 -0.16819 0.14099 -0.03097 17 5 H 1S -0.14063 0.13965 -0.17369 -0.22975 -0.03195 18 6 H 1S -0.14514 0.14622 -0.15536 0.23513 -0.02363 19 7 C 1S -0.06348 -0.01945 0.02874 0.03662 0.04576 20 1PX 0.11333 -0.01130 -0.16439 -0.11781 0.17764 21 1PY -0.26839 -0.02225 0.08944 0.02991 0.15235 22 1PZ 0.18969 0.19687 0.06450 -0.05427 0.04437 23 8 H 1S -0.26021 -0.08351 0.06468 0.09228 0.02600 24 9 C 1S -0.06449 -0.01886 0.02462 -0.04592 0.04610 25 1PX 0.11799 -0.00877 -0.16794 0.12251 0.17469 26 1PY 0.25428 0.00769 -0.09255 0.03200 -0.15628 27 1PZ 0.20587 0.19517 0.05561 0.06962 0.03735 28 10 H 1S -0.26047 -0.07843 0.06996 -0.10917 0.02035 29 11 H 1S -0.08526 0.13308 -0.18625 -0.23772 -0.03357 30 12 H 1S -0.09468 0.13317 -0.16917 0.24239 -0.01310 31 13 C 1S 0.00156 0.01636 0.00020 0.17460 0.00773 32 1PX 0.00349 -0.06899 0.17282 -0.17820 -0.25573 33 1PY 0.05826 -0.06632 0.13053 -0.06008 0.01543 34 1PZ 0.16217 -0.14475 0.01269 -0.08282 0.25265 35 14 H 1S -0.12147 0.10665 -0.02631 0.13764 -0.17914 36 15 H 1S 0.01814 0.03378 -0.12859 0.18362 0.21195 37 16 C 1S 0.01034 0.01724 -0.01246 -0.17369 -0.00010 38 1PX -0.00374 -0.06469 0.17673 0.17767 -0.25055 39 1PY -0.06526 0.07982 -0.14553 -0.07229 -0.02067 40 1PZ 0.15676 -0.14104 0.00690 0.06440 0.25266 41 17 H 1S -0.11592 0.10888 -0.03816 -0.13163 -0.17972 42 18 H 1S 0.02726 0.03109 -0.14011 -0.18529 0.20687 43 19 O 1S -0.15114 -0.07476 0.10077 0.01818 -0.07581 44 1PX -0.06326 -0.24488 -0.10742 -0.13482 -0.25436 45 1PY 0.27047 0.06388 -0.18382 -0.02083 -0.07917 46 1PZ 0.04196 0.20440 0.19748 -0.12874 -0.15283 47 20 O 1S -0.15016 -0.07603 0.09980 -0.03085 -0.07399 48 1PX -0.07148 -0.24075 -0.10159 0.14787 -0.25366 49 1PY -0.26827 -0.07229 0.17003 -0.05759 0.09625 50 1PZ 0.02245 0.20853 0.20585 0.11281 -0.14121 51 21 C 1S -0.09747 -0.00100 0.03063 -0.00220 0.12651 52 1PX -0.24637 -0.30801 -0.08319 0.00437 0.19954 53 1PY 0.00498 -0.00293 -0.00914 0.16517 -0.01104 54 1PZ -0.11964 0.32879 0.34668 -0.02038 0.28505 55 22 H 1S -0.18031 -0.25861 -0.10405 0.00547 0.14096 56 23 H 1S -0.11789 0.24095 0.24509 -0.01937 0.24500 16 17 18 19 20 O O O O O Eigenvalues -- -0.56816 -0.55463 -0.53008 -0.50566 -0.49875 1 1 C 1S 0.09956 0.00532 0.00137 -0.02282 0.04130 2 1PX 0.07326 0.04488 0.01108 0.14228 -0.12981 3 1PY 0.03803 -0.04997 0.30388 0.00806 -0.12254 4 1PZ 0.10120 -0.07439 -0.23589 0.23957 -0.17657 5 2 C 1S -0.12275 0.01189 -0.02079 -0.07506 -0.00858 6 1PX 0.05758 0.08476 0.27151 0.11706 0.02206 7 1PY -0.06535 -0.04226 -0.04947 0.40938 -0.05087 8 1PZ -0.01081 -0.05215 0.29912 -0.07673 0.10895 9 3 C 1S 0.12200 0.01392 -0.01756 0.07372 -0.02437 10 1PX -0.06412 0.09225 0.26779 -0.09006 0.05224 11 1PY -0.05444 0.03477 0.01090 0.41352 -0.04749 12 1PZ -0.01075 -0.05407 0.30537 0.12258 0.08263 13 4 C 1S -0.09822 0.00309 -0.00394 0.02961 0.03383 14 1PX -0.06815 0.04856 -0.01494 -0.16970 -0.08548 15 1PY 0.06684 0.05220 -0.28745 0.03966 0.13307 16 1PZ -0.09409 -0.07304 -0.25655 -0.25647 -0.11418 17 5 H 1S 0.14033 -0.03880 -0.02773 0.17330 -0.16522 18 6 H 1S -0.14312 -0.04057 -0.03649 -0.19322 -0.12530 19 7 C 1S 0.17744 -0.06762 0.02511 -0.06914 -0.03993 20 1PX -0.19568 0.18885 -0.06844 0.00932 0.04421 21 1PY 0.12526 0.14188 -0.06441 0.02619 0.34041 22 1PZ -0.20955 0.21724 0.00527 -0.00361 -0.16802 23 8 H 1S 0.29932 -0.09272 -0.00994 -0.00784 0.22590 24 9 C 1S -0.17864 -0.06333 0.01628 0.05464 -0.05746 25 1PX 0.20701 0.18266 -0.06257 -0.00259 0.03512 26 1PY 0.10239 -0.16199 0.06789 -0.05986 -0.32391 27 1PZ 0.21992 0.19444 0.01039 -0.04350 -0.18322 28 10 H 1S -0.30191 -0.07964 -0.01684 0.06476 0.21225 29 11 H 1S 0.09160 -0.00316 -0.02707 -0.28694 0.02374 30 12 H 1S -0.09615 -0.01015 -0.03190 0.28289 -0.04016 31 13 C 1S -0.03377 0.01497 -0.00959 0.03170 -0.05106 32 1PX 0.03693 0.20202 -0.20496 0.06868 -0.12797 33 1PY 0.00085 0.05217 0.26250 0.00431 -0.12128 34 1PZ 0.11322 -0.24257 -0.20207 0.20162 -0.14231 35 14 H 1S -0.10204 0.16329 0.06401 -0.12117 0.10710 36 15 H 1S -0.01558 -0.18795 0.02254 0.01613 0.05259 37 16 C 1S 0.03405 0.02069 -0.00928 -0.03798 -0.04400 38 1PX -0.02206 0.18897 -0.21824 -0.07857 -0.10901 39 1PY 0.01092 -0.04409 -0.23743 0.02480 0.13196 40 1PZ -0.11198 -0.24640 -0.22184 -0.22356 -0.07728 41 17 H 1S 0.10277 0.16313 0.07059 0.13823 0.07347 42 18 H 1S 0.00488 -0.18120 0.01667 -0.02241 0.05884 43 19 O 1S 0.07498 -0.14434 0.04735 -0.05709 -0.09878 44 1PX -0.27430 -0.21104 0.05157 0.03035 0.01340 45 1PY -0.11103 0.09839 -0.07821 0.15523 0.23472 46 1PZ -0.17924 -0.23973 0.04157 -0.01351 -0.01165 47 20 O 1S -0.07836 -0.13792 0.03910 0.02561 -0.11613 48 1PX 0.26058 -0.23161 0.05624 -0.01984 0.00907 49 1PY -0.12114 -0.06919 0.05925 0.07652 -0.28099 50 1PZ 0.16501 -0.24338 0.05599 0.01991 -0.02951 51 21 C 1S 0.00182 0.09110 -0.02105 0.00696 0.06164 52 1PX 0.00878 0.25569 0.06196 -0.05046 -0.33701 53 1PY 0.32620 -0.00950 0.00863 -0.07496 0.02011 54 1PZ 0.01889 -0.06171 -0.03827 -0.01854 -0.07017 55 22 H 1S 0.00229 0.24036 0.04301 -0.02923 -0.20278 56 23 H 1S 0.00666 -0.01633 -0.04864 -0.00359 0.00797 21 22 23 24 25 O O O O O Eigenvalues -- -0.49275 -0.48501 -0.46406 -0.46221 -0.44417 1 1 C 1S 0.03734 0.01644 0.00723 -0.03289 -0.03405 2 1PX -0.07081 -0.04320 0.14541 0.17751 0.00266 3 1PY -0.25721 0.01754 -0.07883 -0.12494 -0.02298 4 1PZ -0.14378 -0.01817 -0.09883 0.00052 -0.01865 5 2 C 1S -0.01082 0.00980 0.00337 -0.02463 -0.03987 6 1PX 0.03843 -0.04817 0.19343 0.10873 0.02996 7 1PY 0.05472 -0.05967 -0.14172 0.10560 0.08227 8 1PZ 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0.05297 0.08889 16 1PZ 0.35030 0.06528 0.07190 -0.10672 -0.08598 17 5 H 1S -0.18952 -0.01194 -0.00819 0.07903 0.21638 18 6 H 1S -0.19470 -0.00447 -0.00119 -0.06388 0.25517 19 7 C 1S 0.10630 -0.23120 -0.17282 0.01659 0.09474 20 1PX -0.01038 0.14307 -0.02817 -0.03582 -0.01802 21 1PY 0.10799 -0.44628 0.01454 0.10941 0.09736 22 1PZ -0.07370 0.28794 -0.02815 -0.10368 -0.04756 23 8 H 1S -0.18194 0.63216 0.09642 -0.15074 -0.16797 24 9 C 1S 0.09993 -0.10082 -0.25976 -0.05177 0.09047 25 1PX -0.01352 -0.06486 0.15114 0.05002 -0.01892 26 1PY -0.08972 -0.12126 0.40827 0.13402 -0.09084 27 1PZ -0.05599 -0.12323 0.27439 0.12647 -0.05099 28 10 H 1S -0.15765 -0.08208 0.62156 0.20728 -0.16159 29 11 H 1S -0.04145 0.06217 0.05943 0.10990 0.35445 30 12 H 1S -0.05402 0.04885 0.08353 -0.09854 0.40263 31 13 C 1S -0.06588 -0.02591 -0.14982 0.05723 -0.18402 32 1PX 0.00322 0.09497 -0.00645 0.21804 0.12125 33 1PY 0.03501 0.03012 0.05767 -0.00389 0.06686 34 1PZ -0.13642 -0.15678 0.06344 -0.31437 0.01247 35 14 H 1S 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5 H 1S 0.19887 -0.10383 -0.14298 -0.19566 0.30599 18 6 H 1S -0.15633 -0.11898 0.12864 0.23229 0.47655 19 7 C 1S -0.00743 -0.02398 0.02087 -0.00584 -0.02270 20 1PX 0.02672 -0.00661 -0.01231 0.01298 0.00178 21 1PY -0.02643 -0.01899 0.04426 -0.02960 -0.01880 22 1PZ 0.01346 0.00984 -0.02832 0.00463 0.00259 23 8 H 1S 0.03818 0.04173 -0.07389 0.03656 0.03825 24 9 C 1S 0.02193 -0.02382 -0.02597 0.00280 -0.02197 25 1PX -0.03049 -0.00071 0.01523 -0.01375 0.00258 26 1PY -0.03996 0.02549 0.04721 -0.02568 0.02315 27 1PZ -0.02368 0.01279 0.03420 -0.00576 0.00818 28 10 H 1S -0.06417 0.04791 0.08324 -0.03111 0.04298 29 11 H 1S 0.25551 0.31286 0.04132 0.38600 -0.17889 30 12 H 1S -0.17487 0.33738 -0.02028 -0.37631 -0.08072 31 13 C 1S 0.17642 0.27382 0.34113 -0.11981 0.18303 32 1PX -0.16298 -0.10439 -0.16149 0.06957 -0.01177 33 1PY -0.01922 -0.17330 -0.07859 -0.08856 -0.07955 34 1PZ 0.14815 -0.08472 -0.14154 0.01051 -0.01674 35 14 H 1S 0.01464 -0.26070 -0.32308 0.05072 -0.12661 36 15 H 1S -0.30067 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22 H 1S -0.00056 56 23 H 1S -0.00846 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10394 2 1PX 0.01029 1.05824 3 1PY 0.03233 0.00435 0.99625 4 1PZ 0.06472 0.01557 0.03086 1.02209 5 2 C 1S 0.30146 -0.09714 0.23715 -0.43978 1.11920 6 1PX 0.11186 0.53739 0.03191 -0.40588 0.02359 7 1PY -0.25364 -0.04099 -0.05580 0.38273 0.05450 8 1PZ 0.41402 -0.51453 0.36859 -0.20203 -0.02260 9 3 C 1S 0.00147 0.00655 0.00230 0.00144 -0.03436 10 1PX 0.00393 -0.01528 -0.00309 0.00045 -0.02782 11 1PY -0.00708 -0.00116 0.00837 -0.01747 -0.03151 12 1PZ -0.00468 0.02073 0.02604 0.00864 0.02778 13 4 C 1S 0.27702 -0.04731 -0.48074 -0.00060 0.00148 14 1PX -0.01980 0.40993 -0.00394 -0.16417 0.00646 15 1PY 0.48205 -0.05179 -0.65585 0.00419 -0.00231 16 1PZ 0.02743 -0.17042 -0.04084 0.17906 0.00097 17 5 H 1S 0.57335 0.38295 0.36041 0.59814 -0.02006 18 6 H 1S -0.01739 0.01032 0.02086 -0.00443 0.03642 19 7 C 1S 0.00129 -0.01256 0.00483 0.00163 0.02194 20 1PX 0.00422 0.02056 -0.00508 -0.01366 -0.07758 21 1PY 0.00154 -0.01786 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0.142687 7 C 0.001829 8 H 0.179061 9 C -0.002025 10 H 0.180355 11 H 0.133139 12 H 0.132788 13 C -0.261074 14 H 0.128917 15 H 0.142361 16 C -0.265325 17 H 0.129141 18 H 0.142799 19 O -0.418769 20 O -0.426219 21 C 0.212938 22 H 0.127458 23 H 0.126383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036776 2 C 0.038533 3 C 0.022708 4 C -0.022294 7 C 0.180889 9 C 0.178330 13 C 0.010204 16 C 0.006615 19 O -0.418769 20 O -0.426219 21 C 0.466779 APT charges: 1 1 C -0.180516 2 C -0.094254 3 C -0.110431 4 C -0.164981 5 H 0.143740 6 H 0.142687 7 C 0.001829 8 H 0.179061 9 C -0.002025 10 H 0.180355 11 H 0.133139 12 H 0.132788 13 C -0.261074 14 H 0.128917 15 H 0.142361 16 C -0.265325 17 H 0.129141 18 H 0.142799 19 O -0.418769 20 O -0.426219 21 C 0.212938 22 H 0.127458 23 H 0.126383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036776 2 C 0.038533 3 C 0.022708 4 C -0.022294 7 C 0.180889 9 C 0.178330 13 C 0.010204 16 C 0.006615 19 O -0.418769 20 O -0.426219 21 C 0.466779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1303 Y= 0.0347 Z= -0.8373 Tot= 1.4070 N-N= 3.821367605822D+02 E-N=-6.880200008855D+02 KE=-3.753759799480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167212 -1.025542 2 O -1.087260 -1.118458 3 O -1.057890 -0.868663 4 O -0.965146 -0.963877 5 O -0.954077 -0.975881 6 O -0.948055 -0.985078 7 O -0.869841 -0.802850 8 O -0.802453 -0.744114 9 O -0.790365 -0.812343 10 O -0.764211 -0.794055 11 O -0.659075 -0.634729 12 O -0.633838 -0.604709 13 O -0.622587 -0.606255 14 O -0.600883 -0.640126 15 O -0.583152 -0.550665 16 O -0.568164 -0.542811 17 O -0.554626 -0.509874 18 O -0.530076 -0.500176 19 O -0.505657 -0.529375 20 O -0.498750 -0.480140 21 O -0.492754 -0.497461 22 O -0.485010 -0.338766 23 O -0.464059 -0.432525 24 O -0.462214 -0.456578 25 O -0.444173 -0.400735 26 O -0.430420 -0.450519 27 O -0.423304 -0.446036 28 O -0.389597 -0.387855 29 O -0.311825 -0.367008 30 O -0.298695 -0.301595 31 V 0.015136 -0.299098 32 V 0.024503 -0.284655 33 V 0.061012 -0.190073 34 V 0.083051 -0.150746 35 V 0.088022 -0.258450 36 V 0.112285 -0.134197 37 V 0.143740 -0.214607 38 V 0.148573 -0.228240 39 V 0.162956 -0.127005 40 V 0.170568 -0.190253 41 V 0.172798 -0.221496 42 V 0.183837 -0.199795 43 V 0.184496 -0.270533 44 V 0.188892 -0.271228 45 V 0.191849 -0.245538 46 V 0.203443 -0.223321 47 V 0.207995 -0.244480 48 V 0.208867 -0.249500 49 V 0.212303 -0.252904 50 V 0.217636 -0.270418 51 V 0.220189 -0.264663 52 V 0.226737 -0.262576 53 V 0.230388 -0.258197 54 V 0.235328 -0.242416 55 V 0.240515 -0.242711 56 V 0.241697 -0.217611 Total kinetic energy from orbitals=-3.753759799480D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.491 0.272 82.311 5.599 1.192 66.242 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 -0.000075998 -0.000082957 -0.000129001 2 6 -0.011863709 0.004561526 0.009767225 3 6 -0.010052978 -0.004053057 0.007928370 4 6 -0.000133329 0.000023780 -0.000293901 5 1 0.000003079 0.000061153 0.000026470 6 1 0.000005299 -0.000067131 -0.000001058 7 6 0.011954257 -0.004795672 -0.009670383 8 1 -0.000036357 -0.000040875 -0.000012301 9 6 0.010196020 0.004349513 -0.007577322 10 1 -0.000053144 0.000012046 -0.000017240 11 1 0.000018516 -0.000000121 0.000011065 12 1 0.000016723 0.000013953 -0.000001104 13 6 0.000042089 -0.000027561 0.000000731 14 1 -0.000005548 -0.000007725 0.000012178 15 1 -0.000006802 -0.000004248 -0.000011421 16 6 0.000022570 0.000038802 -0.000040078 17 1 -0.000018883 0.000001768 0.000009644 18 1 -0.000002602 0.000010065 -0.000000134 19 8 0.000007022 0.000039138 -0.000014750 20 8 0.000012305 -0.000039996 0.000025074 21 6 -0.000007166 0.000000347 -0.000035749 22 1 -0.000012974 0.000005675 0.000010099 23 1 -0.000008389 0.000001577 0.000013588 ------------------------------------------------------------------- Cartesian Forces: Max 0.011954257 RMS 0.003565491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013127315 RMS 0.001438289 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 --- -0.04352 0.00083 0.00240 0.00394 0.00480 Eigenvalues --- 0.00600 0.00973 0.01047 0.01199 0.01491 Eigenvalues --- 0.01640 0.01716 0.01969 0.02075 0.02229 Eigenvalues --- 0.02499 0.02533 0.02877 0.03035 0.03087 Eigenvalues --- 0.03203 0.03470 0.04039 0.04314 0.05143 Eigenvalues --- 0.05284 0.05420 0.05663 0.05706 0.06005 Eigenvalues --- 0.07030 0.07614 0.08511 0.08888 0.09173 Eigenvalues --- 0.10239 0.10366 0.10482 0.12109 0.18676 Eigenvalues --- 0.22407 0.22620 0.22818 0.23481 0.23897 Eigenvalues --- 0.25119 0.25233 0.25566 0.26406 0.26592 Eigenvalues --- 0.26760 0.27597 0.28126 0.29828 0.30127 Eigenvalues --- 0.30546 0.32320 0.33250 0.36016 0.42031 Eigenvalues --- 0.52261 0.52953 0.59588 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D3 1 -0.56473 -0.52573 -0.15936 0.15472 0.12530 D66 D59 D20 D33 D6 1 0.12404 -0.12391 -0.11816 -0.11769 0.11732 RFO step: Lambda0=5.330692374D-03 Lambda=-2.12154561D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01955768 RMS(Int)= 0.00112202 Iteration 2 RMS(Cart)= 0.00082661 RMS(Int)= 0.00069120 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00069120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59824 0.00030 0.00000 0.02922 0.02937 2.62761 R2 2.69419 0.00102 0.00000 -0.03519 -0.03478 2.65940 R3 2.05168 0.00005 0.00000 -0.00023 -0.00023 2.05146 R4 4.04401 0.01313 0.00000 -0.09482 -0.09540 3.94862 R5 2.06086 0.00002 0.00000 -0.00043 -0.00043 2.06043 R6 2.85466 -0.00066 0.00000 0.00244 0.00171 2.85637 R7 2.59177 0.00027 0.00000 0.02805 0.02827 2.62005 R8 4.20823 0.01161 0.00000 -0.12545 -0.12616 4.08207 R9 2.05812 0.00000 0.00000 -0.00079 -0.00079 2.05734 R10 2.84996 -0.00040 0.00000 0.00243 0.00175 2.85172 R11 2.05299 0.00004 0.00000 -0.00005 -0.00005 2.05294 R12 2.02808 0.00036 0.00000 0.00304 0.00321 2.03129 R13 2.61358 -0.00107 0.00000 0.03148 0.03096 2.64453 R14 2.67269 0.00011 0.00000 0.00127 0.00140 2.67409 R15 4.31344 0.00188 0.00000 0.08060 0.08147 4.39492 R16 2.02300 0.00033 0.00000 0.00300 0.00327 2.02627 R17 2.66194 0.00010 0.00000 -0.00047 -0.00033 2.66161 R18 4.29664 0.00151 0.00000 0.07150 0.07236 4.36900 R19 2.09004 0.00074 0.00000 0.00004 -0.00010 2.08994 R20 2.10103 0.00000 0.00000 -0.00128 -0.00128 2.09975 R21 2.91375 0.00013 0.00000 0.00121 0.00176 2.91551 R22 2.08944 0.00082 0.00000 -0.00001 -0.00008 2.08936 R23 2.10078 0.00001 0.00000 -0.00142 -0.00142 2.09936 R24 2.74966 -0.00030 0.00000 -0.00146 -0.00180 2.74786 R25 2.74541 -0.00030 0.00000 -0.00251 -0.00285 2.74256 R26 2.07343 -0.00002 0.00000 0.00004 0.00004 2.07347 R27 2.07438 0.00001 0.00000 0.00026 0.00026 2.07464 A1 2.06249 -0.00001 0.00000 -0.00612 -0.00653 2.05596 A2 2.11918 -0.00003 0.00000 -0.00940 -0.00921 2.10997 A3 2.08228 0.00007 0.00000 0.01709 0.01729 2.09957 A4 1.69783 0.00130 0.00000 0.02789 0.02849 1.72632 A5 2.10117 0.00020 0.00000 -0.00965 -0.01020 2.09097 A6 2.10387 -0.00012 0.00000 -0.01593 -0.01693 2.08694 A7 1.69929 -0.00027 0.00000 0.01426 0.01417 1.71346 A8 1.65551 -0.00154 0.00000 0.01865 0.01854 1.67405 A9 2.01160 0.00008 0.00000 0.00198 0.00136 2.01296 A10 1.66060 0.00148 0.00000 0.03525 0.03598 1.69658 A11 2.10694 0.00023 0.00000 -0.00810 -0.00855 2.09838 A12 2.11513 -0.00026 0.00000 -0.01584 -0.01710 2.09803 A13 1.71415 -0.00054 0.00000 0.00127 0.00111 1.71525 A14 1.62676 -0.00126 0.00000 0.02391 0.02380 1.65056 A15 2.01326 0.00011 0.00000 0.00372 0.00324 2.01650 A16 2.06683 0.00018 0.00000 -0.00625 -0.00659 2.06024 A17 2.07960 0.00002 0.00000 0.01689 0.01705 2.09666 A18 2.11914 -0.00016 0.00000 -0.00955 -0.00939 2.10975 A19 1.49354 -0.00039 0.00000 0.06794 0.06937 1.56291 A20 1.89420 -0.00072 0.00000 0.00029 0.00017 1.89438 A21 1.76277 0.00063 0.00000 0.02108 0.02078 1.78355 A22 2.32094 0.00036 0.00000 -0.03322 -0.03557 2.28537 A23 1.94516 -0.00004 0.00000 -0.00438 -0.00681 1.93835 A24 1.90905 0.00001 0.00000 -0.00732 -0.00745 1.90161 A25 1.80993 0.00011 0.00000 -0.04696 -0.04825 1.76168 A26 1.87296 -0.00051 0.00000 -0.00009 -0.00015 1.87281 A27 1.44213 -0.00040 0.00000 0.07330 0.07487 1.51701 A28 1.75926 0.00062 0.00000 0.02122 0.02091 1.78017 A29 2.34109 0.00020 0.00000 -0.03088 -0.03368 2.30741 A30 1.91619 0.00001 0.00000 -0.00607 -0.00628 1.90991 A31 1.95485 -0.00002 0.00000 -0.00236 -0.00507 1.94978 A32 1.84043 0.00016 0.00000 -0.05018 -0.05142 1.78900 A33 1.93946 -0.00008 0.00000 -0.00153 -0.00198 1.93748 A34 1.87454 -0.00024 0.00000 0.00543 0.00539 1.87993 A35 1.97485 0.00031 0.00000 -0.00724 -0.00747 1.96738 A36 1.83713 0.00024 0.00000 0.00234 0.00251 1.83964 A37 1.92642 0.00000 0.00000 0.00022 0.00062 1.92704 A38 1.90523 -0.00025 0.00000 0.00172 0.00187 1.90710 A39 1.70127 0.00214 0.00000 0.00043 0.00031 1.70158 A40 1.97393 0.00044 0.00000 -0.00777 -0.00809 1.96585 A41 1.94122 0.00001 0.00000 -0.00201 -0.00251 1.93871 A42 1.87286 -0.00047 0.00000 0.00580 0.00580 1.87866 A43 1.92639 -0.00022 0.00000 0.00023 0.00077 1.92716 A44 1.90536 -0.00015 0.00000 0.00200 0.00214 1.90750 A45 1.83792 0.00037 0.00000 0.00280 0.00292 1.84084 A46 1.69413 0.00226 0.00000 -0.00063 -0.00078 1.69335 A47 1.86624 0.00015 0.00000 0.00410 0.00424 1.87048 A48 1.86609 0.00014 0.00000 0.00425 0.00437 1.87046 A49 1.85826 -0.00028 0.00000 0.00075 0.00027 1.85853 A50 1.88741 0.00018 0.00000 -0.00159 -0.00156 1.88585 A51 1.89409 -0.00005 0.00000 0.00092 0.00110 1.89519 A52 1.88744 0.00015 0.00000 -0.00113 -0.00111 1.88633 A53 1.89844 -0.00003 0.00000 0.00136 0.00155 1.89999 A54 2.03090 0.00000 0.00000 -0.00023 -0.00023 2.03066 D1 -1.15878 0.00037 0.00000 0.02163 0.02185 -1.13692 D2 -2.95616 -0.00018 0.00000 -0.01036 -0.01009 -2.96625 D3 0.58732 -0.00067 0.00000 0.05733 0.05702 0.64435 D4 1.77185 0.00053 0.00000 0.03227 0.03242 1.80427 D5 -0.02554 -0.00003 0.00000 0.00028 0.00048 -0.02507 D6 -2.76524 -0.00052 0.00000 0.06797 0.06759 -2.69765 D7 -0.01435 0.00002 0.00000 0.00202 0.00206 -0.01229 D8 2.92964 0.00022 0.00000 0.00699 0.00702 2.93666 D9 -2.94955 -0.00012 0.00000 -0.00518 -0.00517 -2.95473 D10 -0.00556 0.00008 0.00000 -0.00021 -0.00022 -0.00578 D11 -2.94768 -0.00044 0.00000 -0.01525 -0.01569 -2.96336 D12 0.99597 -0.00052 0.00000 -0.00614 -0.00643 0.98955 D13 -1.01012 -0.00056 0.00000 -0.00777 -0.00781 -1.01794 D14 -0.81745 0.00001 0.00000 -0.01545 -0.01559 -0.83303 D15 3.12621 -0.00007 0.00000 -0.00634 -0.00633 3.11988 D16 1.12011 -0.00011 0.00000 -0.00797 -0.00771 1.11239 D17 1.21200 -0.00024 0.00000 -0.00770 -0.00804 1.20395 D18 -1.12754 -0.00032 0.00000 0.00141 0.00122 -1.12632 D19 -3.13363 -0.00035 0.00000 -0.00022 -0.00017 -3.13380 D20 -0.56653 0.00062 0.00000 -0.05363 -0.05330 -0.61982 D21 -2.74585 0.00056 0.00000 -0.04636 -0.04619 -2.79204 D22 1.53573 0.00038 0.00000 -0.05196 -0.05168 1.48406 D23 1.20332 0.00117 0.00000 -0.01248 -0.01219 1.19113 D24 -0.97600 0.00111 0.00000 -0.00521 -0.00509 -0.98109 D25 -2.97760 0.00093 0.00000 -0.01081 -0.01058 -2.98818 D26 2.95740 0.00012 0.00000 0.01306 0.01324 2.97064 D27 0.77808 0.00006 0.00000 0.02033 0.02035 0.79842 D28 -1.22353 -0.00012 0.00000 0.01474 0.01486 -1.20866 D29 1.13758 0.00000 0.00000 -0.01449 -0.01477 1.12281 D30 -1.80173 -0.00023 0.00000 -0.02271 -0.02289 -1.82462 D31 2.93056 0.00034 0.00000 0.00737 0.00709 2.93764 D32 -0.00876 0.00012 0.00000 -0.00084 -0.00104 -0.00979 D33 -0.55366 0.00062 0.00000 -0.06199 -0.06166 -0.61532 D34 2.79021 0.00039 0.00000 -0.07021 -0.06978 2.72043 D35 -1.01355 0.00052 0.00000 0.00898 0.00907 -1.00447 D36 2.93022 0.00050 0.00000 0.01894 0.01913 2.94936 D37 0.99122 0.00062 0.00000 0.01140 0.01119 1.00241 D38 3.13883 0.00006 0.00000 0.00907 0.00908 -3.13528 D39 0.79941 0.00003 0.00000 0.01903 0.01914 0.81855 D40 -1.13959 0.00015 0.00000 0.01149 0.01120 -1.12840 D41 1.11091 0.00026 0.00000 0.00060 0.00095 1.11186 D42 -1.22851 0.00023 0.00000 0.01056 0.01101 -1.21750 D43 3.11567 0.00035 0.00000 0.00302 0.00307 3.11874 D44 2.69902 -0.00028 0.00000 0.05235 0.05206 2.75108 D45 -1.58346 -0.00018 0.00000 0.05744 0.05708 -1.52638 D46 0.52035 -0.00046 0.00000 0.05884 0.05846 0.57881 D47 0.98887 -0.00120 0.00000 -0.00172 -0.00195 0.98692 D48 2.98957 -0.00110 0.00000 0.00337 0.00307 2.99264 D49 -1.18981 -0.00138 0.00000 0.00476 0.00445 -1.18536 D50 -0.76787 0.00001 0.00000 -0.01546 -0.01557 -0.78344 D51 1.23283 0.00011 0.00000 -0.01037 -0.01055 1.22228 D52 -2.94655 -0.00017 0.00000 -0.00898 -0.00917 -2.95572 D53 -0.76062 0.00096 0.00000 0.03276 0.03205 -0.72858 D54 1.18226 -0.00032 0.00000 0.08975 0.08692 1.26919 D55 -2.50752 0.00044 0.00000 -0.01611 -0.01698 -2.52451 D56 0.01091 0.00003 0.00000 -0.00142 -0.00145 0.00946 D57 1.69714 -0.00098 0.00000 0.09213 0.09114 1.78828 D58 -1.88637 -0.00044 0.00000 -0.02314 -0.02266 -1.90903 D59 -1.76235 0.00115 0.00000 -0.08368 -0.08271 -1.84506 D60 -0.07612 0.00014 0.00000 0.00987 0.00988 -0.06624 D61 2.62356 0.00067 0.00000 -0.10540 -0.10392 2.51963 D62 1.91930 0.00041 0.00000 0.01974 0.01922 1.93853 D63 -2.67765 -0.00060 0.00000 0.11329 0.11181 -2.56584 D64 0.02202 -0.00006 0.00000 -0.00198 -0.00199 0.02003 D65 1.90160 -0.00034 0.00000 -0.00969 -0.01011 1.89149 D66 -2.81890 -0.00052 0.00000 0.07187 0.07261 -2.74629 D67 -0.09337 0.00017 0.00000 -0.01728 -0.01733 -0.11070 D68 0.48303 0.00062 0.00000 -0.06550 -0.06555 0.41748 D69 0.77528 -0.00084 0.00000 -0.03315 -0.03243 0.74284 D70 -1.09243 0.00023 0.00000 -0.09951 -0.09662 -1.18905 D71 2.49813 -0.00032 0.00000 0.01846 0.01953 2.51765 D72 -1.91365 0.00019 0.00000 0.01251 0.01290 -1.90075 D73 0.05842 -0.00009 0.00000 0.02024 0.02030 0.07873 D74 2.86259 0.00038 0.00000 -0.07542 -0.07641 2.78618 D75 -0.52101 -0.00066 0.00000 0.06599 0.06615 -0.45486 D76 -0.56649 -0.00106 0.00000 0.00664 0.00554 -0.56095 D77 -2.59039 -0.00087 0.00000 -0.00034 -0.00125 -2.59164 D78 1.63920 -0.00071 0.00000 -0.00379 -0.00519 1.63401 D79 0.02510 -0.00013 0.00000 -0.00218 -0.00221 0.02289 D80 2.21243 0.00005 0.00000 -0.01056 -0.01099 2.20144 D81 -2.05856 0.00029 0.00000 -0.00590 -0.00580 -2.06436 D82 -2.16063 -0.00026 0.00000 0.00515 0.00553 -2.15510 D83 0.02671 -0.00008 0.00000 -0.00322 -0.00326 0.02345 D84 2.03891 0.00015 0.00000 0.00143 0.00193 2.04084 D85 2.11137 -0.00040 0.00000 0.00122 0.00108 2.11245 D86 -1.98448 -0.00023 0.00000 -0.00715 -0.00771 -1.99219 D87 0.02772 0.00001 0.00000 -0.00250 -0.00252 0.02520 D88 0.53901 0.00139 0.00000 0.00448 0.00536 0.54437 D89 -1.66677 0.00097 0.00000 0.01597 0.01719 -1.64958 D90 2.56223 0.00105 0.00000 0.01191 0.01262 2.57486 D91 -0.11327 0.00021 0.00000 -0.03048 -0.03066 -0.14393 D92 -2.13805 0.00009 0.00000 -0.02876 -0.02875 -2.16680 D93 1.92763 0.00000 0.00000 -0.02803 -0.02816 1.89947 D94 0.12612 -0.00025 0.00000 0.02953 0.02969 0.15581 D95 2.15088 -0.00011 0.00000 0.02751 0.02748 2.17836 D96 -1.91187 -0.00003 0.00000 0.02737 0.02747 -1.88440 Item Value Threshold Converged? Maximum Force 0.013127 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.092138 0.001800 NO RMS Displacement 0.019850 0.001200 NO Predicted change in Energy= 1.809339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578376 0.654221 1.477076 2 6 0 -0.938867 1.347124 0.326707 3 6 0 -1.025172 -1.358243 0.257327 4 6 0 -0.616824 -0.751934 1.435435 5 1 0 -0.104514 1.164700 2.309757 6 1 0 -0.166985 -1.333668 2.235080 7 6 0 0.613362 0.724558 -0.925922 8 1 0 0.311420 1.458619 -1.650783 9 6 0 0.607940 -0.673817 -0.979889 10 1 0 0.259035 -1.364692 -1.721977 11 1 0 -0.890117 -2.429338 0.116707 12 1 0 -0.766282 2.421942 0.264976 13 6 0 -2.096019 -0.720354 -0.593352 14 1 0 -2.032882 -1.072098 -1.639970 15 1 0 -3.080418 -1.076742 -0.221099 16 6 0 -2.059475 0.821133 -0.540631 17 1 0 -2.002340 1.240765 -1.561948 18 1 0 -3.016197 1.196734 -0.118990 19 8 0 1.728520 -1.173725 -0.288398 20 8 0 1.760169 1.152689 -0.216027 21 6 0 2.405998 -0.035295 0.311113 22 1 0 3.447311 -0.038607 -0.034681 23 1 0 2.253309 -0.069712 1.397751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390474 0.000000 3 C 2.395292 2.707633 0.000000 4 C 1.407296 2.395628 1.386470 0.000000 5 H 1.085584 2.159146 3.380136 2.168037 0.000000 6 H 2.166914 3.379990 2.156060 1.086371 2.500264 7 C 2.683205 2.089517 2.902230 3.044568 3.343455 8 H 3.349970 2.342246 3.655417 3.908059 3.993153 9 C 3.034421 2.860770 2.160139 2.709233 3.835298 10 H 3.874430 3.603612 2.359423 3.333445 4.773350 11 H 3.384689 3.782610 1.088695 2.151143 4.282960 12 H 2.151589 1.090335 3.789048 3.386119 2.489925 13 C 2.911935 2.541648 1.509063 2.510974 3.993440 14 H 3.848603 3.304138 2.167278 3.400859 4.931756 15 H 3.484285 3.280466 2.128889 2.986453 4.503920 16 C 2.508516 1.511524 2.540906 2.908715 3.473417 17 H 3.406960 2.170094 3.319558 3.856788 4.312497 18 H 2.963902 2.129921 3.260936 3.459846 3.791798 19 O 3.432209 3.721288 2.813305 2.941113 3.946981 20 O 2.929823 2.759920 3.779811 3.464825 3.139550 21 C 3.277407 3.619316 3.677773 3.303805 3.425966 22 H 4.355638 4.614045 4.672239 4.380328 4.422647 23 H 2.923835 3.653019 3.702610 2.950340 2.813336 6 7 8 9 10 6 H 0.000000 7 C 3.851905 0.000000 8 H 4.808916 1.074913 0.000000 9 C 3.372231 1.399427 2.255062 0.000000 10 H 3.980045 2.263673 2.824693 1.072258 0.000000 11 H 2.492171 3.646174 4.436656 2.555103 2.415529 12 H 4.283116 2.490536 2.399910 3.608587 4.397483 13 C 3.478125 3.088546 3.414944 2.731844 2.689841 14 H 4.308829 3.277262 3.449695 2.751050 2.311973 15 H 3.819282 4.169589 4.469521 3.787096 3.672533 16 C 3.991148 2.702190 2.694432 3.089162 3.398366 17 H 4.941018 2.740967 2.325691 3.289070 3.453669 18 H 4.479128 3.748037 3.672602 4.168270 4.456188 19 O 3.160137 2.292050 3.285346 1.408463 2.061797 20 O 3.987960 1.415066 2.061793 2.290686 3.295223 21 C 3.465208 2.306768 3.235441 2.303782 3.241945 22 H 4.460060 3.067246 3.832400 3.059238 3.843251 23 H 2.855963 2.952922 3.924321 2.953871 3.922602 11 12 13 14 15 11 H 0.000000 12 H 4.855125 0.000000 13 C 2.208848 3.518373 0.000000 14 H 2.496783 4.176292 1.105947 0.000000 15 H 2.596353 4.222829 1.111138 1.763675 0.000000 16 C 3.516398 2.209963 1.542821 2.189424 2.178614 17 H 4.186237 2.502133 2.189279 2.314381 2.886342 18 H 4.210008 2.590498 2.178755 2.903083 2.276674 19 O 2.932223 4.411245 3.863371 3.998152 4.810387 20 O 4.468293 2.867982 4.303585 4.622178 5.329322 21 C 4.078432 4.012918 4.642792 4.958361 5.609690 22 H 4.954977 4.888606 5.612967 5.803238 6.612392 23 H 4.134009 4.075470 4.827471 5.348267 5.664223 16 17 18 19 20 16 C 0.000000 17 H 1.105641 0.000000 18 H 1.110934 1.764078 0.000000 19 O 4.288588 4.622879 5.306610 0.000000 20 O 3.847723 3.996966 4.777554 2.327755 0.000000 21 C 4.625947 4.956828 5.577014 1.454102 1.451303 22 H 5.596412 5.802417 6.581042 2.075358 2.073288 23 H 4.811552 5.346749 5.627795 2.082630 2.083683 21 22 23 21 C 0.000000 22 H 1.097232 0.000000 23 H 1.097853 1.865066 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 -0.587605 0.664855 1.469440 2 6 0 -0.946017 1.346162 0.311520 3 6 0 -1.020415 -1.360054 0.265345 4 6 0 -0.619839 -0.741762 1.439888 5 1 0 -0.119591 1.184601 2.299692 6 1 0 -0.171019 -1.314568 2.246519 7 6 0 0.614343 0.719449 -0.928878 8 1 0 0.312436 1.445865 -1.661414 9 6 0 0.615155 -0.679352 -0.970680 10 1 0 0.272472 -1.378157 -1.708229 11 1 0 -0.880152 -2.431736 0.134652 12 1 0 -0.777775 2.421140 0.241175 13 6 0 -2.090247 -0.734225 -0.595507 14 1 0 -2.021015 -1.094781 -1.638736 15 1 0 -3.074732 -1.091619 -0.224444 16 6 0 -2.060546 0.807806 -0.556064 17 1 0 -2.000735 1.218784 -1.580741 18 1 0 -3.020709 1.182916 -0.141874 19 8 0 1.734827 -1.168376 -0.269995 20 8 0 1.756181 1.158695 -0.217764 21 6 0 2.404782 -0.021855 0.322512 22 1 0 3.447605 -0.023668 -0.018711 23 1 0 2.247479 -0.047482 1.408735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559524 1.0850910 0.9977422 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 382.4357245365 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\endo\xlt15endots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004509 0.001416 -0.001870 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) = -0.622977523494E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001441723 -0.004717100 0.002929925 2 6 0.001605522 0.001281862 -0.004913624 3 6 0.001945906 -0.000798042 -0.005347522 4 6 0.001684443 0.004432278 0.003398473 5 1 -0.000328426 0.000008448 0.000214115 6 1 -0.000338985 0.000001368 0.000217330 7 6 -0.002439753 0.005626306 0.002357634 8 1 0.000354307 -0.000004879 -0.000718140 9 6 -0.003272452 -0.005807892 0.002412856 10 1 0.000502139 0.000085814 -0.000866716 11 1 -0.000189341 -0.000213086 0.000155818 12 1 -0.000083601 0.000165452 0.000085158 13 6 -0.000789082 0.000181495 0.000035672 14 1 -0.000177979 0.000006795 0.000052404 15 1 -0.000107786 0.000080856 -0.000097156 16 6 -0.000721444 -0.000186393 0.000023316 17 1 -0.000179643 -0.000002583 0.000060384 18 1 -0.000127783 -0.000078375 -0.000121774 19 8 0.000692813 -0.000108548 -0.000027388 20 8 0.000494936 0.000090435 -0.000028291 21 6 0.000052747 -0.000049286 0.000158049 22 1 0.000002841 -0.000001559 0.000023538 23 1 -0.000021103 0.000006633 -0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807892 RMS 0.001809794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004065464 RMS 0.000658788 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 --- -0.06370 0.00083 0.00240 0.00395 0.00481 Eigenvalues --- 0.00715 0.00973 0.01047 0.01198 0.01598 Eigenvalues --- 0.01697 0.01716 0.01968 0.02073 0.02228 Eigenvalues --- 0.02498 0.02534 0.02873 0.03033 0.03086 Eigenvalues --- 0.03234 0.03465 0.04033 0.04324 0.05150 Eigenvalues --- 0.05284 0.05607 0.05657 0.05751 0.06073 Eigenvalues --- 0.07038 0.07612 0.08510 0.08888 0.09163 Eigenvalues --- 0.10236 0.10357 0.10481 0.12102 0.18652 Eigenvalues --- 0.22393 0.22613 0.22810 0.23473 0.23895 Eigenvalues --- 0.25118 0.25221 0.25559 0.26406 0.26585 Eigenvalues --- 0.26756 0.27595 0.28123 0.29820 0.30121 Eigenvalues --- 0.30540 0.32311 0.33240 0.35829 0.42002 Eigenvalues --- 0.52247 0.52942 0.59377 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 R2 1 0.55638 0.53325 0.15278 -0.15246 0.12961 D66 R13 D59 D74 D3 1 -0.12400 -0.12244 0.11901 0.11707 -0.11676 RFO step: Lambda0=4.501621080D-04 Lambda=-1.96254212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00640763 RMS(Int)= 0.00006840 Iteration 2 RMS(Cart)= 0.00005655 RMS(Int)= 0.00004680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62761 0.00396 0.00000 -0.00219 -0.00215 2.62546 R2 2.65940 -0.00280 0.00000 0.00146 0.00149 2.66090 R3 2.05146 0.00002 0.00000 0.00041 0.00041 2.05187 R4 3.94862 -0.00248 0.00000 0.06310 0.06301 4.01163 R5 2.06043 0.00015 0.00000 -0.00110 -0.00110 2.05934 R6 2.85637 0.00080 0.00000 -0.00086 -0.00093 2.85544 R7 2.62005 0.00407 0.00000 0.00053 0.00053 2.62058 R8 4.08207 -0.00264 0.00000 0.01513 0.01514 4.09721 R9 2.05734 0.00017 0.00000 0.00006 0.00006 2.05739 R10 2.85172 0.00082 0.00000 0.00028 0.00028 2.85200 R11 2.05294 0.00002 0.00000 -0.00016 -0.00016 2.05278 R12 2.03129 0.00031 0.00000 -0.00160 -0.00157 2.02972 R13 2.64453 0.00379 0.00000 -0.00092 -0.00092 2.64361 R14 2.67409 0.00024 0.00000 -0.00313 -0.00311 2.67098 R15 4.39492 0.00008 0.00000 0.00402 0.00408 4.39900 R16 2.02627 0.00029 0.00000 0.00017 0.00017 2.02645 R17 2.66161 0.00038 0.00000 0.00168 0.00168 2.66329 R18 4.36900 0.00005 0.00000 0.01490 0.01492 4.38392 R19 2.08994 -0.00010 0.00000 -0.00011 -0.00012 2.08982 R20 2.09975 0.00004 0.00000 0.00035 0.00035 2.10010 R21 2.91551 0.00041 0.00000 -0.00050 -0.00050 2.91501 R22 2.08936 -0.00010 0.00000 0.00009 0.00009 2.08945 R23 2.09936 0.00004 0.00000 0.00049 0.00049 2.09985 R24 2.74786 0.00062 0.00000 -0.00014 -0.00018 2.74768 R25 2.74256 0.00067 0.00000 0.00183 0.00181 2.74437 R26 2.07347 0.00000 0.00000 -0.00012 -0.00012 2.07335 R27 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A1 2.05596 0.00011 0.00000 0.00379 0.00378 2.05974 A2 2.10997 0.00003 0.00000 -0.00012 -0.00013 2.10984 A3 2.09957 -0.00010 0.00000 -0.00214 -0.00215 2.09742 A4 1.72632 -0.00015 0.00000 -0.01685 -0.01679 1.70953 A5 2.09097 0.00000 0.00000 0.00393 0.00381 2.09479 A6 2.08694 -0.00018 0.00000 0.00504 0.00489 2.09183 A7 1.71346 0.00003 0.00000 -0.00136 -0.00136 1.71210 A8 1.67405 0.00031 0.00000 -0.00546 -0.00547 1.66857 A9 2.01296 0.00010 0.00000 0.00191 0.00185 2.01481 A10 1.69658 -0.00010 0.00000 -0.00585 -0.00583 1.69075 A11 2.09838 -0.00001 0.00000 0.00054 0.00057 2.09895 A12 2.09803 -0.00020 0.00000 0.00092 0.00088 2.09891 A13 1.71525 0.00002 0.00000 -0.00045 -0.00046 1.71479 A14 1.65056 0.00035 0.00000 0.00247 0.00247 1.65303 A15 2.01650 0.00010 0.00000 0.00015 0.00015 2.01665 A16 2.06024 0.00005 0.00000 0.00199 0.00194 2.06218 A17 2.09666 -0.00006 0.00000 -0.00110 -0.00108 2.09558 A18 2.10975 0.00006 0.00000 0.00010 0.00011 2.10986 A19 1.56291 0.00033 0.00000 -0.02155 -0.02142 1.54149 A20 1.89438 -0.00014 0.00000 -0.00548 -0.00544 1.88893 A21 1.78355 0.00021 0.00000 -0.00361 -0.00362 1.77992 A22 2.28537 -0.00023 0.00000 0.00950 0.00920 2.29457 A23 1.93835 0.00036 0.00000 0.00703 0.00679 1.94514 A24 1.90161 -0.00033 0.00000 0.00259 0.00251 1.90412 A25 1.76168 -0.00025 0.00000 0.01369 0.01363 1.77532 A26 1.87281 -0.00010 0.00000 0.00325 0.00319 1.87601 A27 1.51701 0.00035 0.00000 -0.00237 -0.00236 1.51464 A28 1.78017 0.00023 0.00000 -0.00185 -0.00182 1.77835 A29 2.30741 -0.00026 0.00000 0.00012 0.00013 2.30754 A30 1.90991 -0.00034 0.00000 -0.00116 -0.00113 1.90877 A31 1.94978 0.00039 0.00000 0.00143 0.00141 1.95119 A32 1.78900 -0.00025 0.00000 0.00160 0.00161 1.79061 A33 1.93748 -0.00020 0.00000 0.00046 0.00046 1.93794 A34 1.87993 0.00021 0.00000 -0.00069 -0.00068 1.87925 A35 1.96738 0.00005 0.00000 0.00265 0.00263 1.97000 A36 1.83964 -0.00005 0.00000 -0.00125 -0.00126 1.83838 A37 1.92704 0.00018 0.00000 -0.00056 -0.00055 1.92650 A38 1.90710 -0.00019 0.00000 -0.00091 -0.00090 1.90620 A39 1.70158 -0.00019 0.00000 0.00003 0.00004 1.70162 A40 1.96585 0.00007 0.00000 0.00304 0.00303 1.96887 A41 1.93871 -0.00019 0.00000 0.00031 0.00029 1.93900 A42 1.87866 0.00019 0.00000 -0.00006 -0.00006 1.87860 A43 1.92716 0.00015 0.00000 -0.00062 -0.00061 1.92655 A44 1.90750 -0.00018 0.00000 -0.00114 -0.00113 1.90636 A45 1.84084 -0.00004 0.00000 -0.00189 -0.00187 1.83897 A46 1.69335 -0.00019 0.00000 0.00199 0.00196 1.69531 A47 1.87048 -0.00008 0.00000 -0.00076 -0.00077 1.86971 A48 1.87046 -0.00004 0.00000 -0.00105 -0.00100 1.86946 A49 1.85853 0.00078 0.00000 0.00040 0.00037 1.85890 A50 1.88585 -0.00022 0.00000 0.00004 0.00004 1.88589 A51 1.89519 -0.00013 0.00000 0.00069 0.00070 1.89589 A52 1.88633 -0.00022 0.00000 -0.00014 -0.00014 1.88619 A53 1.89999 -0.00013 0.00000 -0.00113 -0.00113 1.89886 A54 2.03066 0.00001 0.00000 0.00018 0.00018 2.03085 D1 -1.13692 -0.00017 0.00000 -0.00581 -0.00578 -1.14270 D2 -2.96625 -0.00011 0.00000 0.00528 0.00531 -2.96095 D3 0.64435 0.00005 0.00000 -0.02119 -0.02123 0.62311 D4 1.80427 0.00007 0.00000 0.00256 0.00259 1.80685 D5 -0.02507 0.00013 0.00000 0.01364 0.01368 -0.01139 D6 -2.69765 0.00029 0.00000 -0.01282 -0.01287 -2.71051 D7 -0.01229 0.00003 0.00000 0.00522 0.00522 -0.00707 D8 2.93666 0.00027 0.00000 0.01092 0.01092 2.94758 D9 -2.95473 -0.00023 0.00000 -0.00333 -0.00332 -2.95805 D10 -0.00578 0.00002 0.00000 0.00237 0.00238 -0.00340 D11 -2.96336 -0.00012 0.00000 0.00424 0.00430 -2.95906 D12 0.98955 0.00002 0.00000 0.00529 0.00526 0.99481 D13 -1.01794 0.00034 0.00000 0.00623 0.00625 -1.01168 D14 -0.83303 -0.00015 0.00000 0.00347 0.00353 -0.82950 D15 3.11988 -0.00001 0.00000 0.00452 0.00449 3.12437 D16 1.11239 0.00031 0.00000 0.00546 0.00549 1.11788 D17 1.20395 0.00002 0.00000 0.00401 0.00403 1.20798 D18 -1.12632 0.00016 0.00000 0.00506 0.00499 -1.12134 D19 -3.13380 0.00049 0.00000 0.00601 0.00598 -3.12782 D20 -0.61982 -0.00003 0.00000 0.02195 0.02199 -0.59784 D21 -2.79204 -0.00013 0.00000 0.02023 0.02028 -2.77176 D22 1.48406 -0.00009 0.00000 0.02236 0.02240 1.50646 D23 1.19113 -0.00006 0.00000 0.00004 0.00007 1.19120 D24 -0.98109 -0.00016 0.00000 -0.00167 -0.00164 -0.98273 D25 -2.98818 -0.00012 0.00000 0.00046 0.00048 -2.98770 D26 2.97064 0.00014 0.00000 -0.00386 -0.00386 2.96679 D27 0.79842 0.00005 0.00000 -0.00558 -0.00556 0.79286 D28 -1.20866 0.00009 0.00000 -0.00345 -0.00344 -1.21210 D29 1.12281 0.00021 0.00000 0.00936 0.00937 1.13219 D30 -1.82462 -0.00003 0.00000 0.00375 0.00376 -1.82087 D31 2.93764 0.00017 0.00000 0.00528 0.00530 2.94294 D32 -0.00979 -0.00006 0.00000 -0.00032 -0.00032 -0.01011 D33 -0.61532 -0.00010 0.00000 0.00982 0.00983 -0.60549 D34 2.72043 -0.00033 0.00000 0.00421 0.00422 2.72464 D35 -1.00447 -0.00002 0.00000 0.00009 0.00013 -1.00434 D36 2.94936 0.00015 0.00000 0.00014 0.00019 2.94955 D37 1.00241 -0.00033 0.00000 -0.00078 -0.00073 1.00168 D38 -3.13528 0.00001 0.00000 0.00110 0.00110 -3.13418 D39 0.81855 0.00018 0.00000 0.00115 0.00116 0.81971 D40 -1.12840 -0.00031 0.00000 0.00022 0.00024 -1.12816 D41 1.11186 -0.00016 0.00000 0.00051 0.00052 1.11238 D42 -1.21750 0.00000 0.00000 0.00057 0.00058 -1.21692 D43 3.11874 -0.00048 0.00000 -0.00036 -0.00034 3.11840 D44 2.75108 0.00019 0.00000 -0.00601 -0.00601 2.74508 D45 -1.52638 0.00015 0.00000 -0.00766 -0.00765 -1.53403 D46 0.57881 0.00008 0.00000 -0.00762 -0.00762 0.57119 D47 0.98692 0.00014 0.00000 -0.00083 -0.00084 0.98608 D48 2.99264 0.00009 0.00000 -0.00248 -0.00249 2.99016 D49 -1.18536 0.00003 0.00000 -0.00244 -0.00245 -1.18781 D50 -0.78344 -0.00008 0.00000 -0.00160 -0.00159 -0.78503 D51 1.22228 -0.00013 0.00000 -0.00325 -0.00324 1.21904 D52 -2.95572 -0.00019 0.00000 -0.00321 -0.00321 -2.95892 D53 -0.72858 -0.00011 0.00000 -0.00363 -0.00367 -0.73224 D54 1.26919 -0.00007 0.00000 -0.02798 -0.02814 1.24105 D55 -2.52451 -0.00049 0.00000 0.00817 0.00822 -2.51629 D56 0.00946 0.00000 0.00000 -0.00357 -0.00352 0.00594 D57 1.78828 0.00029 0.00000 -0.00370 -0.00370 1.78458 D58 -1.90903 -0.00006 0.00000 -0.00249 -0.00246 -1.91149 D59 -1.84506 -0.00021 0.00000 0.02754 0.02765 -1.81741 D60 -0.06624 0.00008 0.00000 0.02741 0.02747 -0.03877 D61 2.51963 -0.00027 0.00000 0.02862 0.02872 2.54835 D62 1.93853 0.00002 0.00000 -0.00921 -0.00920 1.92933 D63 -2.56584 0.00031 0.00000 -0.00935 -0.00937 -2.57522 D64 0.02003 -0.00004 0.00000 -0.00813 -0.00813 0.01190 D65 1.89149 -0.00017 0.00000 -0.00092 -0.00092 1.89057 D66 -2.74629 0.00037 0.00000 -0.02435 -0.02431 -2.77060 D67 -0.11070 0.00001 0.00000 0.00596 0.00596 -0.10473 D68 0.41748 -0.00038 0.00000 0.01638 0.01636 0.43384 D69 0.74284 0.00011 0.00000 -0.00223 -0.00223 0.74061 D70 -1.18905 -0.00002 0.00000 -0.00449 -0.00443 -1.19348 D71 2.51765 0.00051 0.00000 -0.00511 -0.00509 2.51256 D72 -1.90075 0.00019 0.00000 0.00470 0.00473 -1.89602 D73 0.07873 0.00006 0.00000 0.00704 0.00703 0.08576 D74 2.78618 -0.00038 0.00000 0.00774 0.00775 2.79393 D75 -0.45486 0.00040 0.00000 -0.00142 -0.00140 -0.45626 D76 -0.56095 0.00034 0.00000 0.00035 0.00036 -0.56059 D77 -2.59164 0.00021 0.00000 0.00165 0.00165 -2.58999 D78 1.63401 0.00038 0.00000 0.00372 0.00370 1.63771 D79 0.02289 -0.00001 0.00000 -0.00772 -0.00772 0.01517 D80 2.20144 -0.00010 0.00000 -0.00553 -0.00555 2.19589 D81 -2.06436 -0.00018 0.00000 -0.00882 -0.00881 -2.07316 D82 -2.15510 0.00008 0.00000 -0.00987 -0.00986 -2.16496 D83 0.02345 0.00000 0.00000 -0.00768 -0.00769 0.01576 D84 2.04084 -0.00008 0.00000 -0.01097 -0.01094 2.02989 D85 2.11245 0.00015 0.00000 -0.00751 -0.00751 2.10493 D86 -1.99219 0.00007 0.00000 -0.00532 -0.00534 -1.99753 D87 0.02520 -0.00001 0.00000 -0.00861 -0.00860 0.01660 D88 0.54437 -0.00028 0.00000 0.00484 0.00490 0.54927 D89 -1.64958 -0.00034 0.00000 0.00111 0.00120 -1.64838 D90 2.57486 -0.00017 0.00000 0.00385 0.00391 2.57877 D91 -0.14393 -0.00014 0.00000 -0.00324 -0.00324 -0.14717 D92 -2.16680 -0.00017 0.00000 -0.00330 -0.00329 -2.17010 D93 1.89947 0.00005 0.00000 -0.00401 -0.00401 1.89546 D94 0.15581 0.00013 0.00000 -0.00163 -0.00162 0.15420 D95 2.17836 0.00016 0.00000 -0.00145 -0.00145 2.17692 D96 -1.88440 -0.00006 0.00000 -0.00207 -0.00206 -1.88646 Item Value Threshold Converged? Maximum Force 0.004065 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.030373 0.001800 NO RMS Displacement 0.006420 0.001200 NO Predicted change in Energy= 1.278077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576065 0.657950 1.474596 2 6 0 -0.954098 1.354939 0.333741 3 6 0 -1.026194 -1.358028 0.257336 4 6 0 -0.609862 -0.749075 1.431610 5 1 0 -0.098744 1.167230 2.306319 6 1 0 -0.155226 -1.329044 2.229708 7 6 0 0.626890 0.722561 -0.933979 8 1 0 0.310683 1.462952 -1.644951 9 6 0 0.614557 -0.675401 -0.984771 10 1 0 0.262000 -1.366380 -1.725166 11 1 0 -0.892614 -2.429463 0.117668 12 1 0 -0.782355 2.429130 0.269091 13 6 0 -2.098319 -0.719708 -0.591673 14 1 0 -2.037365 -1.071100 -1.638472 15 1 0 -3.081966 -1.077650 -0.218373 16 6 0 -2.065832 0.821628 -0.539670 17 1 0 -2.004976 1.240223 -1.561247 18 1 0 -3.027374 1.194138 -0.125637 19 8 0 1.733183 -1.178139 -0.290360 20 8 0 1.767213 1.149194 -0.216061 21 6 0 2.408424 -0.041117 0.314098 22 1 0 3.451768 -0.045475 -0.025305 23 1 0 2.248866 -0.075106 1.399761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389335 0.000000 3 C 2.397604 2.715000 0.000000 4 C 1.408087 2.398059 1.386750 0.000000 5 H 1.085801 2.158224 3.381630 2.167621 0.000000 6 H 2.166898 3.381812 2.156311 1.086287 2.498087 7 C 2.693048 2.122861 2.912176 3.048160 3.350195 8 H 3.341546 2.350864 3.655663 3.899448 3.983418 9 C 3.040378 2.884690 2.168151 2.709895 3.838667 10 H 3.877982 3.622647 2.364282 3.332633 4.775163 11 H 3.387267 3.791064 1.088726 2.151766 4.284463 12 H 2.152412 1.089753 3.795018 3.388538 2.491990 13 C 2.912845 2.543579 1.509212 2.511979 3.994645 14 H 3.849182 3.308890 2.167690 3.401010 4.932519 15 H 3.486832 3.278741 2.128641 2.990269 4.507014 16 C 2.510670 1.511033 2.543024 2.910825 3.476856 17 H 3.405462 2.169905 3.319062 3.854977 4.312438 18 H 2.976098 2.129638 3.265722 3.470657 3.806837 19 O 3.437866 3.745326 2.818953 2.939241 3.949614 20 O 2.930972 2.783909 3.783305 3.459585 3.137598 21 C 3.277594 3.640867 3.678869 3.295464 3.422708 22 H 4.355222 4.636996 4.674915 4.372013 4.417382 23 H 2.919453 3.666116 3.698249 2.937273 2.806513 6 7 8 9 10 6 H 0.000000 7 C 3.850936 0.000000 8 H 4.798468 1.074080 0.000000 9 C 3.369376 1.398939 2.258480 0.000000 10 H 3.976996 2.263360 2.830888 1.072349 0.000000 11 H 2.493066 3.653781 4.439105 2.561967 2.420603 12 H 4.284995 2.519072 2.406614 3.627899 4.412894 13 C 3.479525 3.102270 3.417118 2.741567 2.697054 14 H 4.309501 3.288128 3.454677 2.759818 2.319868 15 H 3.823887 4.184312 4.472120 3.796506 3.679117 16 C 3.993152 2.723242 2.698290 3.102209 3.407577 17 H 4.939034 2.754661 2.327852 3.296043 3.458386 18 H 4.490360 3.772194 3.677391 4.182936 4.464833 19 O 3.152714 2.291461 3.291472 1.409353 2.063609 20 O 3.977339 1.413421 2.064376 2.291000 3.297147 21 C 3.449727 2.305377 3.240465 2.303765 3.243772 22 H 4.443314 3.065209 3.842528 3.060580 3.848238 23 H 2.835636 2.951850 3.923321 2.952510 3.921759 11 12 13 14 15 11 H 0.000000 12 H 4.862203 0.000000 13 C 2.209107 3.519639 0.000000 14 H 2.497926 4.179169 1.105884 0.000000 15 H 2.594916 4.221770 1.111323 1.762928 0.000000 16 C 3.518257 2.210310 1.542556 2.188743 2.177848 17 H 4.186013 2.501688 2.188634 2.312840 2.887171 18 H 4.212705 2.592513 2.177875 2.898291 2.274336 19 O 2.937194 4.433206 3.870576 4.005733 4.816736 20 O 4.471336 2.893770 4.310014 4.629014 5.336046 21 C 4.079171 4.035494 4.646680 4.963712 5.612692 22 H 4.957570 4.913058 5.619505 5.812469 6.617579 23 H 4.129849 4.091199 4.824866 5.347395 5.660497 16 17 18 19 20 16 C 0.000000 17 H 1.105688 0.000000 18 H 1.111193 1.763065 0.000000 19 O 4.300435 4.630062 5.321442 0.000000 20 O 3.860603 4.005899 4.795651 2.328768 0.000000 21 C 4.635969 4.963552 5.591701 1.454008 1.452260 22 H 5.608953 5.812762 6.597424 2.075263 2.073970 23 H 4.814784 5.347227 5.637067 2.083055 2.083694 21 22 23 21 C 0.000000 22 H 1.097170 0.000000 23 H 1.097851 1.865118 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 -0.590085 0.678563 1.461686 2 6 0 -0.968551 1.352797 0.307379 3 6 0 -1.017230 -1.361596 0.276862 4 6 0 -0.611721 -0.729227 1.442516 5 1 0 -0.121101 1.205978 2.286823 6 1 0 -0.156007 -1.291630 2.252483 7 6 0 0.623813 0.712549 -0.942021 8 1 0 0.304741 1.438012 -1.666964 9 6 0 0.623600 -0.686130 -0.969050 10 1 0 0.280480 -1.392589 -1.699198 11 1 0 -0.873884 -2.434064 0.156088 12 1 0 -0.805632 2.427168 0.225240 13 6 0 -2.090655 -0.747013 -0.587872 14 1 0 -2.021700 -1.115607 -1.628239 15 1 0 -3.073005 -1.106982 -0.213108 16 6 0 -2.071513 0.795207 -0.561981 17 1 0 -2.009318 1.196888 -1.590247 18 1 0 -3.038160 1.166439 -0.158829 19 8 0 1.743114 -1.167383 -0.260982 20 8 0 1.757015 1.161083 -0.226180 21 6 0 2.405765 -0.014504 0.327154 22 1 0 3.450724 -0.015683 -0.007271 23 1 0 2.241298 -0.031406 1.412484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529802 1.0805130 0.9933623 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 382.0835686240 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\endo\xlt15endots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004242 0.000140 -0.001828 Ang= 0.53 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) = -0.614774878972E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308103 0.001147344 -0.000582237 2 6 -0.000857124 -0.000121966 0.001338873 3 6 -0.000308716 0.000110755 0.000879808 4 6 -0.000240208 -0.000978060 -0.000437973 5 1 0.000061889 0.000002382 -0.000026840 6 1 0.000054641 -0.000003704 -0.000031077 7 6 0.000889691 -0.000886750 -0.000794906 8 1 0.000080380 -0.000037825 0.000098790 9 6 0.000489111 0.000903966 -0.000383748 10 1 0.000024390 0.000005257 0.000015678 11 1 0.000034938 0.000000245 -0.000003990 12 1 0.000081781 -0.000089528 -0.000052317 13 6 0.000046006 0.000029429 -0.000086139 14 1 -0.000060916 -0.000017541 0.000003549 15 1 0.000010044 0.000006074 0.000022412 16 6 0.000244122 0.000001265 0.000010741 17 1 -0.000032382 0.000024139 0.000030075 18 1 0.000028732 0.000000298 0.000031597 19 8 0.000000907 -0.000002070 0.000054258 20 8 -0.000232867 -0.000039887 -0.000090972 21 6 0.000001650 -0.000055725 -0.000002654 22 1 0.000004644 -0.000003078 0.000012067 23 1 -0.000012610 0.000004977 -0.000004995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338873 RMS 0.000380484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901407 RMS 0.000138205 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 --- -0.07698 0.00106 0.00241 0.00433 0.00498 Eigenvalues --- 0.00678 0.00965 0.01046 0.01207 0.01606 Eigenvalues --- 0.01664 0.01715 0.01985 0.02088 0.02229 Eigenvalues --- 0.02498 0.02541 0.02870 0.03033 0.03097 Eigenvalues --- 0.03224 0.03464 0.04035 0.04335 0.05158 Eigenvalues --- 0.05284 0.05635 0.05658 0.05776 0.06139 Eigenvalues --- 0.07042 0.07625 0.08511 0.08888 0.09165 Eigenvalues --- 0.10237 0.10360 0.10479 0.12103 0.18656 Eigenvalues --- 0.22396 0.22614 0.22812 0.23478 0.23895 Eigenvalues --- 0.25118 0.25224 0.25561 0.26406 0.26588 Eigenvalues --- 0.26757 0.27595 0.28123 0.29823 0.30121 Eigenvalues --- 0.30541 0.32307 0.33243 0.35882 0.42003 Eigenvalues --- 0.52248 0.52944 0.59393 Eigenvectors required to have negative eigenvalues: R4 R8 D61 R2 D63 1 0.58622 0.50944 0.15582 0.13821 -0.13807 D66 R13 D59 R1 D3 1 -0.12825 -0.12718 0.12498 -0.11944 -0.11846 RFO step: Lambda0=2.336535101D-05 Lambda=-1.74652865D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00270654 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00079 0.00000 -0.00005 -0.00005 2.62541 R2 2.66090 0.00072 0.00000 -0.00016 -0.00016 2.66074 R3 2.05187 0.00001 0.00000 0.00005 0.00005 2.05192 R4 4.01163 0.00090 0.00000 0.00476 0.00477 4.01639 R5 2.05934 -0.00007 0.00000 -0.00031 -0.00031 2.05902 R6 2.85544 -0.00022 0.00000 -0.00071 -0.00071 2.85472 R7 2.62058 -0.00056 0.00000 0.00133 0.00134 2.62191 R8 4.09721 0.00059 0.00000 -0.01956 -0.01957 4.07764 R9 2.05739 0.00000 0.00000 0.00026 0.00026 2.05766 R10 2.85200 -0.00003 0.00000 0.00053 0.00052 2.85252 R11 2.05278 0.00000 0.00000 -0.00019 -0.00019 2.05260 R12 2.02972 -0.00009 0.00000 -0.00044 -0.00044 2.02927 R13 2.64361 -0.00057 0.00000 0.00078 0.00077 2.64438 R14 2.67098 -0.00019 0.00000 -0.00092 -0.00092 2.67006 R15 4.39900 0.00009 0.00000 0.01042 0.01042 4.40942 R16 2.02645 0.00000 0.00000 0.00055 0.00056 2.02700 R17 2.66329 0.00004 0.00000 0.00111 0.00111 2.66441 R18 4.38392 0.00008 0.00000 0.00863 0.00864 4.39255 R19 2.08982 0.00003 0.00000 -0.00023 -0.00023 2.08959 R20 2.10010 0.00000 0.00000 -0.00002 -0.00002 2.10007 R21 2.91501 -0.00008 0.00000 0.00008 0.00008 2.91509 R22 2.08945 0.00003 0.00000 -0.00021 -0.00021 2.08924 R23 2.09985 -0.00001 0.00000 0.00012 0.00012 2.09997 R24 2.74768 -0.00013 0.00000 -0.00058 -0.00058 2.74710 R25 2.74437 -0.00004 0.00000 0.00031 0.00031 2.74469 R26 2.07335 0.00000 0.00000 -0.00002 -0.00002 2.07333 R27 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 A1 2.05974 -0.00002 0.00000 -0.00056 -0.00056 2.05918 A2 2.10984 0.00000 0.00000 0.00016 0.00016 2.11000 A3 2.09742 0.00001 0.00000 0.00021 0.00021 2.09763 A4 1.70953 0.00007 0.00000 0.00002 0.00003 1.70955 A5 2.09479 -0.00003 0.00000 0.00020 0.00021 2.09500 A6 2.09183 0.00007 0.00000 -0.00023 -0.00024 2.09159 A7 1.71210 -0.00002 0.00000 -0.00084 -0.00085 1.71126 A8 1.66857 -0.00013 0.00000 -0.00057 -0.00058 1.66800 A9 2.01481 0.00000 0.00000 0.00061 0.00061 2.01542 A10 1.69075 0.00009 0.00000 0.00526 0.00527 1.69602 A11 2.09895 0.00000 0.00000 -0.00093 -0.00093 2.09802 A12 2.09891 0.00000 0.00000 -0.00177 -0.00179 2.09712 A13 1.71479 -0.00003 0.00000 -0.00199 -0.00199 1.71280 A14 1.65303 -0.00008 0.00000 0.00340 0.00340 1.65643 A15 2.01665 0.00001 0.00000 0.00003 0.00003 2.01668 A16 2.06218 -0.00006 0.00000 -0.00107 -0.00107 2.06111 A17 2.09558 0.00004 0.00000 0.00070 0.00070 2.09627 A18 2.10986 0.00001 0.00000 0.00002 0.00002 2.10988 A19 1.54149 -0.00002 0.00000 0.00251 0.00252 1.54401 A20 1.88893 -0.00003 0.00000 -0.00134 -0.00135 1.88759 A21 1.77992 -0.00004 0.00000 -0.00097 -0.00097 1.77895 A22 2.29457 0.00005 0.00000 -0.00026 -0.00027 2.29430 A23 1.94514 -0.00006 0.00000 -0.00023 -0.00023 1.94491 A24 1.90412 0.00006 0.00000 0.00026 0.00026 1.90438 A25 1.77532 0.00001 0.00000 -0.00226 -0.00226 1.77305 A26 1.87601 0.00003 0.00000 0.00151 0.00151 1.87752 A27 1.51464 -0.00004 0.00000 0.00869 0.00871 1.52335 A28 1.77835 -0.00004 0.00000 -0.00007 -0.00007 1.77828 A29 2.30754 0.00000 0.00000 -0.00341 -0.00346 2.30408 A30 1.90877 0.00005 0.00000 -0.00076 -0.00076 1.90801 A31 1.95119 -0.00004 0.00000 -0.00142 -0.00144 1.94975 A32 1.79061 0.00002 0.00000 -0.00652 -0.00653 1.78408 A33 1.93794 0.00003 0.00000 0.00046 0.00046 1.93840 A34 1.87925 -0.00001 0.00000 -0.00009 -0.00010 1.87915 A35 1.97000 -0.00003 0.00000 -0.00084 -0.00084 1.96917 A36 1.83838 0.00000 0.00000 0.00005 0.00005 1.83843 A37 1.92650 0.00000 0.00000 0.00064 0.00064 1.92714 A38 1.90620 0.00001 0.00000 -0.00019 -0.00019 1.90601 A39 1.70162 0.00008 0.00000 -0.00112 -0.00113 1.70049 A40 1.96887 0.00006 0.00000 -0.00042 -0.00042 1.96845 A41 1.93900 0.00004 0.00000 0.00028 0.00028 1.93928 A42 1.87860 -0.00009 0.00000 -0.00027 -0.00027 1.87833 A43 1.92655 -0.00008 0.00000 0.00079 0.00079 1.92734 A44 1.90636 0.00003 0.00000 -0.00031 -0.00031 1.90606 A45 1.83897 0.00003 0.00000 -0.00009 -0.00009 1.83888 A46 1.69531 0.00011 0.00000 -0.00100 -0.00100 1.69431 A47 1.86971 -0.00003 0.00000 0.00012 0.00012 1.86984 A48 1.86946 0.00004 0.00000 0.00029 0.00029 1.86974 A49 1.85890 -0.00012 0.00000 -0.00015 -0.00015 1.85875 A50 1.88589 0.00004 0.00000 0.00012 0.00012 1.88601 A51 1.89589 0.00002 0.00000 0.00041 0.00041 1.89630 A52 1.88619 0.00004 0.00000 0.00002 0.00002 1.88621 A53 1.89886 0.00001 0.00000 -0.00035 -0.00035 1.89851 A54 2.03085 0.00000 0.00000 -0.00006 -0.00006 2.03079 D1 -1.14270 0.00007 0.00000 0.00315 0.00315 -1.13956 D2 -2.96095 0.00006 0.00000 0.00408 0.00408 -2.95687 D3 0.62311 -0.00002 0.00000 0.00243 0.00243 0.62554 D4 1.80685 0.00002 0.00000 0.00204 0.00204 1.80889 D5 -0.01139 0.00001 0.00000 0.00297 0.00297 -0.00842 D6 -2.71051 -0.00007 0.00000 0.00131 0.00131 -2.70920 D7 -0.00707 0.00000 0.00000 0.00221 0.00221 -0.00486 D8 2.94758 -0.00003 0.00000 0.00011 0.00011 2.94769 D9 -2.95805 0.00005 0.00000 0.00332 0.00332 -2.95473 D10 -0.00340 0.00002 0.00000 0.00122 0.00122 -0.00218 D11 -2.95906 0.00006 0.00000 0.00070 0.00069 -2.95837 D12 0.99481 0.00002 0.00000 0.00028 0.00028 0.99508 D13 -1.01168 -0.00002 0.00000 0.00096 0.00095 -1.01073 D14 -0.82950 0.00004 0.00000 0.00070 0.00070 -0.82880 D15 3.12437 0.00000 0.00000 0.00028 0.00028 3.12466 D16 1.11788 -0.00004 0.00000 0.00096 0.00096 1.11884 D17 1.20798 0.00000 0.00000 0.00106 0.00106 1.20904 D18 -1.12134 -0.00004 0.00000 0.00064 0.00064 -1.12069 D19 -3.12782 -0.00007 0.00000 0.00132 0.00132 -3.12651 D20 -0.59784 0.00001 0.00000 -0.00219 -0.00219 -0.60003 D21 -2.77176 0.00003 0.00000 -0.00314 -0.00314 -2.77490 D22 1.50646 0.00002 0.00000 -0.00302 -0.00302 1.50343 D23 1.19120 0.00003 0.00000 -0.00257 -0.00257 1.18863 D24 -0.98273 0.00005 0.00000 -0.00351 -0.00351 -0.98624 D25 -2.98770 0.00004 0.00000 -0.00340 -0.00339 -2.99109 D26 2.96679 -0.00006 0.00000 -0.00369 -0.00369 2.96310 D27 0.79286 -0.00003 0.00000 -0.00463 -0.00463 0.78823 D28 -1.21210 -0.00004 0.00000 -0.00451 -0.00452 -1.21662 D29 1.13219 -0.00001 0.00000 0.00016 0.00016 1.13235 D30 -1.82087 0.00002 0.00000 0.00221 0.00220 -1.81866 D31 2.94294 0.00001 0.00000 0.00086 0.00086 2.94380 D32 -0.01011 0.00003 0.00000 0.00290 0.00290 -0.00721 D33 -0.60549 0.00003 0.00000 -0.00668 -0.00667 -0.61216 D34 2.72464 0.00006 0.00000 -0.00463 -0.00463 2.72002 D35 -1.00434 0.00001 0.00000 0.00102 0.00102 -1.00332 D36 2.94955 0.00001 0.00000 0.00104 0.00102 2.95057 D37 1.00168 0.00006 0.00000 0.00072 0.00071 1.00239 D38 -3.13418 0.00000 0.00000 0.00115 0.00116 -3.13302 D39 0.81971 0.00000 0.00000 0.00117 0.00116 0.82087 D40 -1.12816 0.00005 0.00000 0.00085 0.00085 -1.12731 D41 1.11238 0.00001 0.00000 0.00075 0.00077 1.11315 D42 -1.21692 0.00001 0.00000 0.00077 0.00077 -1.21615 D43 3.11840 0.00006 0.00000 0.00045 0.00046 3.11886 D44 2.74508 0.00000 0.00000 0.00714 0.00714 2.75221 D45 -1.53403 0.00001 0.00000 0.00739 0.00738 -1.52665 D46 0.57119 0.00000 0.00000 0.00657 0.00656 0.57775 D47 0.98608 -0.00006 0.00000 -0.00076 -0.00077 0.98531 D48 2.99016 -0.00005 0.00000 -0.00052 -0.00052 2.98963 D49 -1.18781 -0.00006 0.00000 -0.00134 -0.00134 -1.18915 D50 -0.78503 0.00002 0.00000 -0.00025 -0.00025 -0.78528 D51 1.21904 0.00003 0.00000 0.00000 0.00000 1.21904 D52 -2.95892 0.00002 0.00000 -0.00082 -0.00082 -2.95974 D53 -0.73224 0.00007 0.00000 0.00235 0.00235 -0.72989 D54 1.24105 0.00003 0.00000 0.00280 0.00279 1.24384 D55 -2.51629 0.00012 0.00000 0.00242 0.00241 -2.51387 D56 0.00594 0.00001 0.00000 -0.00082 -0.00082 0.00512 D57 1.78458 -0.00001 0.00000 0.01148 0.01146 1.79604 D58 -1.91149 0.00002 0.00000 -0.00112 -0.00112 -1.91261 D59 -1.81741 0.00004 0.00000 -0.00298 -0.00298 -1.82038 D60 -0.03877 0.00002 0.00000 0.00931 0.00931 -0.02946 D61 2.54835 0.00005 0.00000 -0.00328 -0.00328 2.54507 D62 1.92933 -0.00002 0.00000 -0.00248 -0.00249 1.92684 D63 -2.57522 -0.00005 0.00000 0.00981 0.00980 -2.56542 D64 0.01190 -0.00001 0.00000 -0.00279 -0.00279 0.00911 D65 1.89057 -0.00002 0.00000 -0.00061 -0.00062 1.88995 D66 -2.77060 -0.00008 0.00000 0.00171 0.00170 -2.76889 D67 -0.10473 0.00001 0.00000 0.00126 0.00126 -0.10347 D68 0.43384 0.00005 0.00000 -0.00429 -0.00428 0.42955 D69 0.74061 -0.00002 0.00000 -0.00246 -0.00245 0.73816 D70 -1.19348 -0.00003 0.00000 -0.01182 -0.01179 -1.20526 D71 2.51256 -0.00009 0.00000 0.00087 0.00088 2.51345 D72 -1.89602 -0.00003 0.00000 0.00180 0.00180 -1.89422 D73 0.08576 0.00001 0.00000 0.00317 0.00317 0.08894 D74 2.79393 0.00004 0.00000 -0.00741 -0.00742 2.78651 D75 -0.45626 -0.00007 0.00000 0.00592 0.00592 -0.45034 D76 -0.56059 -0.00005 0.00000 0.00238 0.00237 -0.55822 D77 -2.58999 -0.00005 0.00000 0.00224 0.00223 -2.58776 D78 1.63771 -0.00007 0.00000 0.00211 0.00210 1.63980 D79 0.01517 -0.00003 0.00000 -0.00227 -0.00227 0.01290 D80 2.19589 0.00001 0.00000 -0.00161 -0.00161 2.19428 D81 -2.07316 0.00002 0.00000 -0.00145 -0.00145 -2.07462 D82 -2.16496 -0.00005 0.00000 -0.00275 -0.00275 -2.16771 D83 0.01576 -0.00001 0.00000 -0.00208 -0.00208 0.01368 D84 2.02989 0.00001 0.00000 -0.00193 -0.00193 2.02796 D85 2.10493 -0.00006 0.00000 -0.00306 -0.00306 2.10187 D86 -1.99753 -0.00001 0.00000 -0.00239 -0.00240 -1.99993 D87 0.01660 0.00000 0.00000 -0.00224 -0.00224 0.01436 D88 0.54927 0.00014 0.00000 0.00409 0.00409 0.55336 D89 -1.64838 0.00008 0.00000 0.00384 0.00384 -1.64453 D90 2.57877 0.00007 0.00000 0.00386 0.00386 2.58263 D91 -0.14717 0.00002 0.00000 -0.00232 -0.00232 -0.14950 D92 -2.17010 0.00001 0.00000 -0.00232 -0.00232 -2.17242 D93 1.89546 -0.00003 0.00000 -0.00260 -0.00260 1.89286 D94 0.15420 -0.00001 0.00000 0.00069 0.00069 0.15489 D95 2.17692 -0.00001 0.00000 0.00076 0.00076 2.17768 D96 -1.88646 0.00002 0.00000 0.00047 0.00047 -1.88599 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.014452 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy= 2.938871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577499 0.659801 1.475359 2 6 0 -0.955432 1.356164 0.334121 3 6 0 -1.020244 -1.355113 0.254097 4 6 0 -0.608692 -0.747172 1.431412 5 1 0 -0.101318 1.169608 2.307449 6 1 0 -0.154383 -1.327428 2.229353 7 6 0 0.626675 0.721189 -0.935131 8 1 0 0.313201 1.460834 -1.647734 9 6 0 0.611790 -0.677224 -0.984052 10 1 0 0.264871 -1.365860 -1.729702 11 1 0 -0.884966 -2.426472 0.114403 12 1 0 -0.782394 2.429894 0.268084 13 6 0 -2.096733 -0.719157 -0.591649 14 1 0 -2.038901 -1.070327 -1.638572 15 1 0 -3.078323 -1.078963 -0.214776 16 6 0 -2.066859 0.822242 -0.538653 17 1 0 -2.008247 1.242399 -1.559601 18 1 0 -3.028541 1.192485 -0.122744 19 8 0 1.731265 -1.180227 -0.290005 20 8 0 1.766304 1.146871 -0.216500 21 6 0 2.406138 -0.043731 0.315119 22 1 0 3.450021 -0.048722 -0.022576 23 1 0 2.244860 -0.076832 1.400560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389309 0.000000 3 C 2.397369 2.713232 0.000000 4 C 1.408005 2.397561 1.387457 0.000000 5 H 1.085829 2.158318 3.381552 2.167698 0.000000 6 H 2.167167 3.381605 2.156877 1.086188 2.498821 7 C 2.695230 2.125383 2.904761 3.046759 3.353412 8 H 3.344953 2.355447 3.650287 3.899528 3.987494 9 C 3.041503 2.885901 2.157795 2.707200 3.841001 10 H 3.883980 3.627384 2.363704 3.337443 4.781347 11 H 3.387007 3.789667 1.088864 2.151950 4.284314 12 H 2.152377 1.089587 3.792499 3.387810 2.492227 13 C 2.912407 2.542946 1.509488 2.511538 3.994231 14 H 3.850403 3.309574 2.168170 3.402165 4.933824 15 H 3.483386 3.276858 2.128800 2.986486 4.503360 16 C 2.510145 1.510655 2.542583 2.910407 3.476250 17 H 3.405502 2.169688 3.318542 3.855296 4.312279 18 H 2.974104 2.129154 3.265811 3.468910 3.804602 19 O 3.439855 3.747153 2.810238 2.937042 3.953081 20 O 2.931388 2.784750 3.774419 3.455954 3.139880 21 C 3.277682 3.641458 3.669270 3.290918 3.424749 22 H 4.355081 4.637774 4.665455 4.367501 4.418750 23 H 2.917864 3.665056 3.689076 2.931394 2.807243 6 7 8 9 10 6 H 0.000000 7 C 3.849785 0.000000 8 H 4.798421 1.073846 0.000000 9 C 3.366861 1.399348 2.258522 0.000000 10 H 3.981377 2.262304 2.828295 1.072644 0.000000 11 H 2.492922 3.646142 4.433044 2.550833 2.418211 12 H 4.284676 2.520490 2.410345 3.628467 4.415389 13 C 3.478616 3.099923 3.416937 2.737121 2.700104 14 H 4.310262 3.287804 3.455322 2.758458 2.324438 15 H 3.819022 4.181682 4.472848 3.790793 3.681611 16 C 3.992556 2.724432 2.702322 3.101924 3.412235 17 H 4.939332 2.757614 2.333367 3.298606 3.463960 18 H 4.488107 3.773949 3.683048 4.182065 4.469229 19 O 3.150318 2.291657 3.290826 1.409943 2.063370 20 O 3.974090 1.412937 2.063616 2.291149 3.295132 21 C 3.445060 2.305367 3.239891 2.304093 3.242582 22 H 4.438243 3.065420 3.841814 3.061863 3.846336 23 H 2.829710 2.951408 3.922731 2.951908 3.921796 11 12 13 14 15 11 H 0.000000 12 H 4.859880 0.000000 13 C 2.209482 3.518970 0.000000 14 H 2.498723 4.179198 1.105764 0.000000 15 H 2.595179 4.220963 1.111311 1.762857 0.000000 16 C 3.518166 2.210254 1.542599 2.189160 2.177737 17 H 4.186247 2.500659 2.189170 2.314277 2.888311 18 H 4.212838 2.594052 2.177731 2.897834 2.273857 19 O 2.925977 4.434289 3.867447 4.005605 4.811242 20 O 4.461783 2.894275 4.306489 4.627942 5.331487 21 C 4.068060 4.035811 4.642658 4.962780 5.606408 22 H 4.946167 4.913385 5.616030 5.812348 6.611929 23 H 4.119565 4.090286 4.819845 5.345462 5.652420 16 17 18 19 20 16 C 0.000000 17 H 1.105578 0.000000 18 H 1.111258 1.762967 0.000000 19 O 4.300867 4.633027 5.321043 0.000000 20 O 3.860350 4.007528 4.795978 2.328522 0.000000 21 C 4.635357 4.965431 5.590679 1.453703 1.452426 22 H 5.608999 5.815679 6.597150 2.075076 2.074115 23 H 4.812463 5.347134 5.633860 2.083091 2.083590 21 22 23 21 C 0.000000 22 H 1.097157 0.000000 23 H 1.097855 1.865079 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 -0.592725 0.686037 1.459324 2 6 0 -0.972835 1.353305 0.301546 3 6 0 -1.007741 -1.359618 0.280157 4 6 0 -0.608387 -0.721816 1.445816 5 1 0 -0.126051 1.218963 2.282265 6 1 0 -0.151552 -1.279612 2.258201 7 6 0 0.622057 0.708392 -0.946516 8 1 0 0.303909 1.428928 -1.676417 9 6 0 0.622631 -0.690832 -0.965110 10 1 0 0.286751 -1.399240 -1.697168 11 1 0 -0.860148 -2.432202 0.164379 12 1 0 -0.811190 2.427188 0.212973 13 6 0 -2.087093 -0.754012 -0.584016 14 1 0 -2.020507 -1.127136 -1.622793 15 1 0 -3.066472 -1.116330 -0.203812 16 6 0 -2.074256 0.788409 -0.564388 17 1 0 -2.015411 1.186956 -1.593950 18 1 0 -3.041863 1.156989 -0.160929 19 8 0 1.744235 -1.166340 -0.255296 20 8 0 1.753583 1.162049 -0.232210 21 6 0 2.403832 -0.009647 0.328009 22 1 0 3.449287 -0.010486 -0.004823 23 1 0 2.237810 -0.020984 1.413180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533310 1.0816189 0.9944847 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 382.1543292812 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\endo\xlt15endots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002444 -0.000070 -0.001042 Ang= 0.30 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) = -0.614771271626E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040524 -0.000179819 -0.000009161 2 6 -0.000071202 0.000049816 0.000015063 3 6 0.000233142 0.000008915 -0.000290352 4 6 0.000092049 0.000221774 0.000137048 5 1 -0.000018081 0.000000618 0.000008226 6 1 -0.000022016 -0.000000135 0.000008027 7 6 0.000096779 0.000191781 -0.000032153 8 1 -0.000015898 0.000016777 0.000022777 9 6 -0.000295200 -0.000209742 0.000210092 10 1 0.000029050 -0.000009125 -0.000055500 11 1 -0.000043929 -0.000040164 0.000036492 12 1 0.000009019 -0.000010766 -0.000008468 13 6 -0.000082888 0.000026839 -0.000014674 14 1 -0.000028125 0.000004967 -0.000012176 15 1 -0.000005529 0.000004322 -0.000003339 16 6 0.000002336 -0.000018671 0.000016128 17 1 0.000002526 -0.000011062 -0.000012820 18 1 -0.000005914 0.000000352 -0.000012836 19 8 0.000104314 -0.000016787 0.000022092 20 8 -0.000024547 -0.000005062 -0.000032440 21 6 0.000004005 -0.000026915 0.000006953 22 1 0.000000664 -0.000001313 0.000001881 23 1 -0.000001078 0.000003401 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295200 RMS 0.000086368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170345 RMS 0.000028472 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 --- -0.07714 0.00098 0.00169 0.00244 0.00489 Eigenvalues --- 0.00712 0.00943 0.01045 0.01207 0.01611 Eigenvalues --- 0.01648 0.01712 0.01993 0.02090 0.02227 Eigenvalues --- 0.02496 0.02551 0.02862 0.03032 0.03100 Eigenvalues --- 0.03209 0.03459 0.04034 0.04338 0.05159 Eigenvalues --- 0.05283 0.05623 0.05655 0.05758 0.06119 Eigenvalues --- 0.07039 0.07627 0.08510 0.08887 0.09164 Eigenvalues --- 0.10238 0.10358 0.10479 0.12100 0.18652 Eigenvalues --- 0.22394 0.22611 0.22811 0.23476 0.23895 Eigenvalues --- 0.25118 0.25222 0.25560 0.26406 0.26586 Eigenvalues --- 0.26756 0.27595 0.28122 0.29823 0.30114 Eigenvalues --- 0.30540 0.32297 0.33240 0.35865 0.42000 Eigenvalues --- 0.52238 0.52940 0.59384 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 R2 1 0.56460 0.53249 0.15222 -0.14468 0.13822 R13 D66 D59 R1 D3 1 -0.12763 -0.12445 0.12081 -0.11734 -0.11647 RFO step: Lambda0=4.082096842D-07 Lambda=-1.29941740D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514189 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00002313 RMS(Int)= 0.00002054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.00004 0.00000 -0.00191 -0.00190 2.62351 R2 2.66074 -0.00014 0.00000 -0.00008 -0.00005 2.66069 R3 2.05192 0.00000 0.00000 0.00035 0.00035 2.05227 R4 4.01639 -0.00001 0.00000 0.03193 0.03190 4.04830 R5 2.05902 -0.00001 0.00000 -0.00078 -0.00078 2.05824 R6 2.85472 0.00001 0.00000 -0.00104 -0.00105 2.85368 R7 2.62191 0.00016 0.00000 0.00170 0.00170 2.62362 R8 4.07764 -0.00017 0.00000 -0.03206 -0.03209 4.04556 R9 2.05766 0.00003 0.00000 0.00069 0.00069 2.05834 R10 2.85252 0.00008 0.00000 0.00124 0.00123 2.85375 R11 2.05260 0.00000 0.00000 -0.00032 -0.00032 2.05227 R12 2.02927 0.00000 0.00000 -0.00119 -0.00119 2.02809 R13 2.64438 0.00014 0.00000 0.00000 -0.00001 2.64437 R14 2.67006 -0.00003 0.00000 -0.00280 -0.00279 2.66727 R15 4.40942 0.00001 0.00000 -0.00161 -0.00160 4.40783 R16 2.02700 0.00003 0.00000 0.00115 0.00116 2.02816 R17 2.66441 0.00008 0.00000 0.00305 0.00305 2.66746 R18 4.39255 0.00001 0.00000 0.01143 0.01145 4.40401 R19 2.08959 0.00000 0.00000 -0.00014 -0.00014 2.08945 R20 2.10007 0.00000 0.00000 -0.00003 -0.00003 2.10005 R21 2.91509 0.00000 0.00000 -0.00010 -0.00009 2.91500 R22 2.08924 0.00001 0.00000 0.00015 0.00015 2.08939 R23 2.09997 0.00000 0.00000 0.00014 0.00014 2.10011 R24 2.74710 0.00000 0.00000 -0.00130 -0.00131 2.74579 R25 2.74469 0.00004 0.00000 0.00116 0.00114 2.74583 R26 2.07333 0.00000 0.00000 -0.00002 -0.00002 2.07331 R27 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.05918 0.00003 0.00000 0.00093 0.00094 2.06011 A2 2.11000 -0.00001 0.00000 -0.00001 -0.00001 2.10999 A3 2.09763 -0.00002 0.00000 -0.00066 -0.00067 2.09696 A4 1.70955 -0.00002 0.00000 -0.00707 -0.00704 1.70251 A5 2.09500 0.00000 0.00000 0.00180 0.00178 2.09677 A6 2.09159 0.00001 0.00000 0.00250 0.00245 2.09405 A7 1.71126 0.00000 0.00000 0.00013 0.00013 1.71139 A8 1.66800 0.00000 0.00000 -0.00521 -0.00521 1.66279 A9 2.01542 0.00000 0.00000 0.00091 0.00089 2.01632 A10 1.69602 -0.00001 0.00000 0.00673 0.00676 1.70277 A11 2.09802 0.00001 0.00000 -0.00151 -0.00153 2.09649 A12 2.09712 -0.00002 0.00000 -0.00275 -0.00280 2.09432 A13 1.71280 0.00001 0.00000 -0.00085 -0.00085 1.71195 A14 1.65643 0.00003 0.00000 0.00635 0.00635 1.66278 A15 2.01668 0.00000 0.00000 -0.00068 -0.00069 2.01598 A16 2.06111 0.00000 0.00000 -0.00097 -0.00096 2.06015 A17 2.09627 0.00000 0.00000 0.00070 0.00070 2.09697 A18 2.10988 0.00000 0.00000 0.00002 0.00002 2.10990 A19 1.54401 0.00001 0.00000 -0.00970 -0.00966 1.53435 A20 1.88759 -0.00003 0.00000 -0.00514 -0.00516 1.88243 A21 1.77895 0.00002 0.00000 -0.00046 -0.00045 1.77851 A22 2.29430 0.00001 0.00000 0.00519 0.00510 2.29940 A23 1.94491 0.00001 0.00000 0.00208 0.00203 1.94694 A24 1.90438 -0.00001 0.00000 0.00187 0.00185 1.90624 A25 1.77305 0.00000 0.00000 0.00546 0.00543 1.77849 A26 1.87752 0.00001 0.00000 0.00518 0.00517 1.88268 A27 1.52335 0.00001 0.00000 0.01097 0.01101 1.53436 A28 1.77828 0.00002 0.00000 0.00111 0.00112 1.77939 A29 2.30408 -0.00001 0.00000 -0.00473 -0.00483 2.29924 A30 1.90801 -0.00002 0.00000 -0.00194 -0.00196 1.90605 A31 1.94975 0.00002 0.00000 -0.00297 -0.00304 1.94671 A32 1.78408 0.00000 0.00000 -0.00706 -0.00710 1.77698 A33 1.93840 -0.00001 0.00000 0.00073 0.00073 1.93912 A34 1.87915 0.00003 0.00000 -0.00051 -0.00051 1.87864 A35 1.96917 -0.00002 0.00000 -0.00037 -0.00037 1.96880 A36 1.83843 -0.00001 0.00000 0.00012 0.00013 1.83856 A37 1.92714 0.00003 0.00000 0.00018 0.00018 1.92732 A38 1.90601 -0.00001 0.00000 -0.00015 -0.00015 1.90586 A39 1.70049 -0.00002 0.00000 -0.00322 -0.00322 1.69727 A40 1.96845 0.00001 0.00000 0.00033 0.00033 1.96878 A41 1.93928 0.00000 0.00000 0.00005 0.00005 1.93932 A42 1.87833 0.00000 0.00000 0.00013 0.00013 1.87845 A43 1.92734 0.00000 0.00000 0.00009 0.00009 1.92743 A44 1.90606 -0.00001 0.00000 -0.00032 -0.00032 1.90574 A45 1.83888 0.00000 0.00000 -0.00034 -0.00033 1.83854 A46 1.69431 0.00000 0.00000 0.00148 0.00147 1.69578 A47 1.86984 -0.00001 0.00000 0.00002 0.00003 1.86986 A48 1.86974 0.00002 0.00000 0.00008 0.00008 1.86983 A49 1.85875 0.00003 0.00000 -0.00006 -0.00007 1.85868 A50 1.88601 -0.00001 0.00000 0.00016 0.00017 1.88618 A51 1.89630 0.00000 0.00000 0.00110 0.00111 1.89741 A52 1.88621 -0.00001 0.00000 -0.00005 -0.00005 1.88616 A53 1.89851 -0.00001 0.00000 -0.00113 -0.00113 1.89739 A54 2.03079 0.00000 0.00000 -0.00003 -0.00003 2.03076 D1 -1.13956 0.00000 0.00000 0.00365 0.00366 -1.13590 D2 -2.95687 0.00001 0.00000 0.00744 0.00744 -2.94942 D3 0.62554 -0.00001 0.00000 -0.00618 -0.00619 0.61934 D4 1.80889 0.00001 0.00000 0.00509 0.00509 1.81398 D5 -0.00842 0.00002 0.00000 0.00887 0.00888 0.00046 D6 -2.70920 0.00001 0.00000 -0.00475 -0.00476 -2.71396 D7 -0.00486 0.00000 0.00000 0.00542 0.00542 0.00056 D8 2.94769 0.00003 0.00000 0.00397 0.00397 2.95166 D9 -2.95473 -0.00001 0.00000 0.00392 0.00392 -2.95080 D10 -0.00218 0.00001 0.00000 0.00247 0.00247 0.00029 D11 -2.95837 0.00001 0.00000 0.00342 0.00344 -2.95493 D12 0.99508 0.00000 0.00000 0.00332 0.00331 0.99839 D13 -1.01073 0.00002 0.00000 0.00342 0.00342 -1.00731 D14 -0.82880 0.00000 0.00000 0.00352 0.00354 -0.82525 D15 3.12466 0.00000 0.00000 0.00343 0.00342 3.12807 D16 1.11884 0.00001 0.00000 0.00353 0.00353 1.12237 D17 1.20904 0.00000 0.00000 0.00340 0.00341 1.21245 D18 -1.12069 0.00000 0.00000 0.00331 0.00328 -1.11741 D19 -3.12651 0.00001 0.00000 0.00341 0.00339 -3.12312 D20 -0.60003 0.00002 0.00000 0.00944 0.00945 -0.59058 D21 -2.77490 0.00001 0.00000 0.00903 0.00904 -2.76587 D22 1.50343 0.00001 0.00000 0.00933 0.00934 1.51277 D23 1.18863 0.00000 0.00000 -0.00147 -0.00146 1.18717 D24 -0.98624 0.00000 0.00000 -0.00188 -0.00187 -0.98811 D25 -2.99109 0.00000 0.00000 -0.00158 -0.00157 -2.99266 D26 2.96310 0.00000 0.00000 -0.00378 -0.00378 2.95932 D27 0.78823 0.00000 0.00000 -0.00419 -0.00419 0.78404 D28 -1.21662 0.00000 0.00000 -0.00389 -0.00389 -1.22051 D29 1.13235 0.00003 0.00000 0.00385 0.00385 1.13619 D30 -1.81866 0.00001 0.00000 0.00525 0.00524 -1.81343 D31 2.94380 0.00003 0.00000 0.00668 0.00668 2.95048 D32 -0.00721 0.00001 0.00000 0.00807 0.00807 0.00086 D33 -0.61216 0.00000 0.00000 -0.00712 -0.00711 -0.61927 D34 2.72002 -0.00002 0.00000 -0.00573 -0.00572 2.71429 D35 -1.00332 0.00001 0.00000 0.00314 0.00315 -1.00017 D36 2.95057 0.00002 0.00000 0.00272 0.00269 2.95326 D37 1.00239 0.00000 0.00000 0.00344 0.00344 1.00583 D38 -3.13302 0.00000 0.00000 0.00325 0.00326 -3.12976 D39 0.82087 0.00001 0.00000 0.00282 0.00280 0.82367 D40 -1.12731 -0.00001 0.00000 0.00354 0.00355 -1.12376 D41 1.11315 0.00000 0.00000 0.00279 0.00282 1.11597 D42 -1.21615 0.00001 0.00000 0.00236 0.00236 -1.21379 D43 3.11886 -0.00001 0.00000 0.00309 0.00311 3.12197 D44 2.75221 0.00001 0.00000 0.01083 0.01081 2.76303 D45 -1.52665 0.00001 0.00000 0.01107 0.01105 -1.51560 D46 0.57775 0.00000 0.00000 0.01030 0.01029 0.58805 D47 0.98531 0.00001 0.00000 -0.00039 -0.00040 0.98491 D48 2.98963 0.00000 0.00000 -0.00015 -0.00016 2.98947 D49 -1.18915 -0.00001 0.00000 -0.00092 -0.00093 -1.19007 D50 -0.78528 -0.00002 0.00000 -0.00252 -0.00253 -0.78781 D51 1.21904 -0.00002 0.00000 -0.00228 -0.00229 1.21675 D52 -2.95974 -0.00003 0.00000 -0.00305 -0.00305 -2.96279 D53 -0.72989 0.00000 0.00000 -0.00266 -0.00265 -0.73255 D54 1.24384 -0.00003 0.00000 -0.01715 -0.01722 1.22662 D55 -2.51387 -0.00002 0.00000 0.00155 0.00155 -2.51233 D56 0.00512 0.00000 0.00000 -0.00408 -0.00408 0.00104 D57 1.79604 0.00002 0.00000 0.01442 0.01438 1.81042 D58 -1.91261 -0.00001 0.00000 -0.00699 -0.00698 -1.91959 D59 -1.82038 0.00002 0.00000 0.01218 0.01222 -1.80817 D60 -0.02946 0.00003 0.00000 0.03068 0.03068 0.00122 D61 2.54507 0.00000 0.00000 0.00927 0.00932 2.55439 D62 1.92684 0.00001 0.00000 -0.00624 -0.00624 1.92060 D63 -2.56542 0.00002 0.00000 0.01227 0.01222 -2.55320 D64 0.00911 -0.00001 0.00000 -0.00914 -0.00914 -0.00003 D65 1.88995 -0.00002 0.00000 0.00161 0.00160 1.89156 D66 -2.76889 0.00000 0.00000 -0.00875 -0.00873 -2.77763 D67 -0.10347 0.00001 0.00000 0.00690 0.00691 -0.09656 D68 0.42955 -0.00001 0.00000 0.00779 0.00778 0.43733 D69 0.73816 0.00001 0.00000 -0.00353 -0.00353 0.73464 D70 -1.20526 0.00000 0.00000 -0.01965 -0.01958 -1.22484 D71 2.51345 0.00004 0.00000 0.00191 0.00192 2.51536 D72 -1.89422 0.00000 0.00000 0.00206 0.00207 -1.89214 D73 0.08894 0.00001 0.00000 0.00768 0.00768 0.09661 D74 2.78651 -0.00002 0.00000 -0.00978 -0.00979 2.77672 D75 -0.45034 0.00001 0.00000 0.00890 0.00891 -0.44144 D76 -0.55822 0.00003 0.00000 0.00396 0.00394 -0.55428 D77 -2.58776 0.00001 0.00000 0.00413 0.00411 -2.58365 D78 1.63980 0.00002 0.00000 0.00416 0.00413 1.64393 D79 0.01290 -0.00002 0.00000 -0.01117 -0.01117 0.00172 D80 2.19428 -0.00002 0.00000 -0.01078 -0.01079 2.18349 D81 -2.07462 -0.00002 0.00000 -0.01133 -0.01133 -2.08594 D82 -2.16771 -0.00001 0.00000 -0.01200 -0.01199 -2.17970 D83 0.01368 -0.00001 0.00000 -0.01161 -0.01161 0.00207 D84 2.02796 -0.00001 0.00000 -0.01216 -0.01215 2.01582 D85 2.10187 -0.00001 0.00000 -0.01215 -0.01216 2.08972 D86 -1.99993 0.00000 0.00000 -0.01177 -0.01178 -2.01170 D87 0.01436 -0.00001 0.00000 -0.01231 -0.01231 0.00205 D88 0.55336 0.00000 0.00000 0.00433 0.00435 0.55772 D89 -1.64453 -0.00001 0.00000 0.00379 0.00382 -1.64071 D90 2.58263 0.00000 0.00000 0.00432 0.00434 2.58696 D91 -0.14950 -0.00001 0.00000 -0.00330 -0.00330 -0.15280 D92 -2.17242 -0.00001 0.00000 -0.00329 -0.00329 -2.17571 D93 1.89286 0.00000 0.00000 -0.00410 -0.00410 1.88876 D94 0.15489 0.00000 0.00000 -0.00212 -0.00211 0.15278 D95 2.17768 0.00000 0.00000 -0.00198 -0.00198 2.17570 D96 -1.88599 0.00000 0.00000 -0.00281 -0.00280 -1.88880 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.020131 0.001800 NO RMS Displacement 0.005142 0.001200 NO Predicted change in Energy=-6.344823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581199 0.664281 1.476458 2 6 0 -0.965171 1.361340 0.338892 3 6 0 -1.010296 -1.349912 0.249045 4 6 0 -0.604950 -0.742726 1.429960 5 1 0 -0.106686 1.174540 2.309469 6 1 0 -0.149079 -1.322569 2.227077 7 6 0 0.631066 0.718593 -0.937120 8 1 0 0.313267 1.461640 -1.643293 9 6 0 0.607833 -0.679832 -0.982112 10 1 0 0.267140 -1.364905 -1.734762 11 1 0 -0.874313 -2.421749 0.110862 12 1 0 -0.792289 2.434549 0.270803 13 6 0 -2.094604 -0.718307 -0.591113 14 1 0 -2.042590 -1.069887 -1.638126 15 1 0 -3.072343 -1.081232 -0.207323 16 6 0 -2.069781 0.823163 -0.538950 17 1 0 -2.007487 1.242994 -1.559902 18 1 0 -3.035018 1.190383 -0.128432 19 8 0 1.729893 -1.185436 -0.290851 20 8 0 1.768378 1.141433 -0.216052 21 6 0 2.406204 -0.051160 0.315171 22 1 0 3.450240 -0.057582 -0.021996 23 1 0 2.244380 -0.083361 1.400559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388302 0.000000 3 C 2.397424 2.713115 0.000000 4 C 1.407975 2.397349 1.388359 0.000000 5 H 1.086017 2.157560 3.381525 2.167420 0.000000 6 H 2.167425 3.381511 2.157558 1.086017 2.498827 7 C 2.701462 2.142266 2.894783 3.044053 3.360432 8 H 3.341961 2.360831 3.638349 3.891945 3.985363 9 C 3.043847 2.895821 2.140816 2.700535 3.844962 10 H 3.892199 3.640199 2.359567 3.341125 4.790024 11 H 3.387381 3.791044 1.089229 2.152137 4.284439 12 H 2.152211 1.089175 3.790797 3.387302 2.492756 13 C 2.911494 2.542727 1.510137 2.510857 3.993502 14 H 3.852745 3.313653 2.169207 3.403968 4.936465 15 H 3.476742 3.271800 2.128967 2.980488 4.496428 16 C 2.510576 1.510100 2.542774 2.911073 3.477168 17 H 3.404217 2.169296 3.315093 3.853501 4.311584 18 H 2.978873 2.128822 3.270334 3.474295 3.810347 19 O 3.447605 3.761119 2.797709 2.934055 3.962849 20 O 2.934753 2.797967 3.760870 3.448492 3.145666 21 C 3.284055 3.655392 3.655626 3.284519 3.434266 22 H 4.361072 4.651820 4.651876 4.361440 4.427818 23 H 2.923803 3.676345 3.677370 2.924775 2.817080 6 7 8 9 10 6 H 0.000000 7 C 3.845402 0.000000 8 H 4.790131 1.073217 0.000000 9 C 3.359304 1.399342 2.260494 0.000000 10 H 3.983868 2.260451 2.828401 1.073257 0.000000 11 H 2.492494 3.636781 4.423586 2.534881 2.413745 12 H 4.284467 2.535650 2.415072 3.637239 4.424990 13 C 3.477413 3.100594 3.414249 2.730848 2.702566 14 H 4.311500 3.292189 3.458138 2.758123 2.330500 15 H 3.811827 4.181771 4.471081 3.782210 3.683163 16 C 3.993015 2.732041 2.702989 3.102419 3.417428 17 H 4.937308 2.761307 2.332523 3.297120 3.464916 18 H 4.493551 3.783746 3.685024 4.182922 4.473706 19 O 3.144727 2.291378 3.292862 1.411558 2.063186 20 O 3.964445 1.411458 2.063226 2.291445 3.292709 21 C 3.435307 2.304749 3.241069 2.304845 3.240948 22 H 4.428726 3.063926 3.844117 3.064032 3.843798 23 H 2.819116 2.951382 3.921895 2.951471 3.921998 11 12 13 14 15 11 H 0.000000 12 H 4.859623 0.000000 13 C 2.209885 3.518441 0.000000 14 H 2.500272 4.181906 1.105690 0.000000 15 H 2.594140 4.217578 1.111297 1.762872 0.000000 16 C 3.518644 2.210034 1.542552 2.189194 2.177573 17 H 4.184002 2.499598 2.189256 2.314470 2.892302 18 H 4.215851 2.595607 2.177510 2.893598 2.273290 19 O 2.910624 4.447600 3.864602 4.007510 4.804093 20 O 4.448253 2.909672 4.303712 4.629872 5.326621 21 C 4.052558 4.051058 4.639365 4.964367 5.598975 22 H 4.930384 4.929046 5.612998 5.814449 6.605020 23 H 4.105803 4.103361 4.816295 5.346490 5.643454 16 17 18 19 20 16 C 0.000000 17 H 1.105659 0.000000 18 H 1.111331 1.762865 0.000000 19 O 4.305061 4.634196 5.326845 0.000000 20 O 3.864845 4.009166 4.804445 2.328389 0.000000 21 C 4.639871 4.967032 5.598670 1.453011 1.453030 22 H 5.613696 5.817511 6.605097 2.074591 2.074597 23 H 4.816167 5.348076 5.642010 2.083299 2.083297 21 22 23 21 C 0.000000 22 H 1.097148 0.000000 23 H 1.097857 1.865053 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 -0.600521 0.704041 1.452427 2 6 0 -0.990493 1.356613 0.290767 3 6 0 -0.990118 -1.356502 0.290523 4 6 0 -0.600662 -0.703935 1.452427 5 1 0 -0.138607 1.249417 2.270126 6 1 0 -0.139096 -1.249410 2.270257 7 6 0 0.622386 0.698935 -0.956384 8 1 0 0.295719 1.412821 -1.688128 9 6 0 0.622615 -0.700406 -0.955160 10 1 0 0.297015 -1.415579 -1.686181 11 1 0 -0.835673 -2.429887 0.188483 12 1 0 -0.835140 2.429736 0.187935 13 6 0 -2.080678 -0.771261 -0.574744 14 1 0 -2.017742 -1.156305 -1.609312 15 1 0 -3.054104 -1.137658 -0.183365 16 6 0 -2.081728 0.771291 -0.573529 17 1 0 -2.021460 1.158161 -1.607541 18 1 0 -3.054918 1.135629 -0.179553 19 8 0 1.749550 -1.164017 -0.242715 20 8 0 1.748998 1.164370 -0.244815 21 6 0 2.403965 0.000836 0.328335 22 1 0 3.449590 0.000791 -0.003934 23 1 0 2.237427 0.001789 1.413487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535903 1.0814182 0.9942781 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 382.1441261438 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\endo\xlt15endots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005811 0.000008 -0.002502 Ang= 0.73 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) = -0.615355651917E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087494 -0.000228124 0.000124569 2 6 0.000090500 0.000033399 -0.000280928 3 6 0.000071770 -0.000039049 -0.000241535 4 6 0.000085683 0.000219855 0.000149240 5 1 -0.000011316 -0.000001585 0.000005834 6 1 -0.000016743 0.000002227 0.000008961 7 6 -0.000094642 0.000226031 0.000099433 8 1 -0.000058847 0.000006600 0.000008275 9 6 -0.000070359 -0.000222593 0.000068020 10 1 -0.000042710 -0.000002715 -0.000015281 11 1 -0.000014618 -0.000015857 0.000009422 12 1 -0.000033102 0.000022955 0.000019400 13 6 -0.000025405 -0.000014559 0.000005729 14 1 0.000015264 0.000007707 0.000010569 15 1 -0.000005067 -0.000008060 -0.000012782 16 6 -0.000016716 0.000018515 0.000018886 17 1 0.000033930 -0.000015015 0.000007232 18 1 -0.000002732 0.000017187 -0.000018150 19 8 0.000001858 -0.000018576 0.000005140 20 8 0.000007461 0.000016358 0.000006520 21 6 -0.000005611 -0.000004030 0.000020472 22 1 0.000000303 -0.000000285 -0.000004224 23 1 0.000003607 -0.000000385 0.000005198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280928 RMS 0.000080761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183260 RMS 0.000030889 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07075 0.00088 0.00185 0.00244 0.00489 Eigenvalues --- 0.00713 0.00937 0.01045 0.01209 0.01592 Eigenvalues --- 0.01639 0.01710 0.01994 0.02095 0.02225 Eigenvalues --- 0.02496 0.02551 0.02862 0.03032 0.03099 Eigenvalues --- 0.03208 0.03459 0.04033 0.04335 0.05158 Eigenvalues --- 0.05282 0.05608 0.05654 0.05746 0.06095 Eigenvalues --- 0.07036 0.07625 0.08510 0.08887 0.09162 Eigenvalues --- 0.10240 0.10357 0.10479 0.12099 0.18652 Eigenvalues --- 0.22393 0.22610 0.22810 0.23476 0.23895 Eigenvalues --- 0.25118 0.25220 0.25559 0.26406 0.26588 Eigenvalues --- 0.26756 0.27595 0.28122 0.29823 0.30112 Eigenvalues --- 0.30540 0.32297 0.33240 0.35910 0.42011 Eigenvalues --- 0.52238 0.52940 0.59399 Eigenvectors required to have negative eigenvalues: R4 R8 D63 D61 R2 1 0.55596 0.54769 -0.14706 0.14596 0.13415 R13 D66 D74 D59 D3 1 -0.12489 -0.11903 0.11690 0.11524 -0.11520 RFO step: Lambda0=8.428148392D-07 Lambda=-1.05591624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070113 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62351 0.00018 0.00000 0.00005 0.00005 2.62356 R2 2.66069 -0.00014 0.00000 0.00001 0.00001 2.66069 R3 2.05227 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04830 -0.00015 0.00000 -0.00039 -0.00039 4.04790 R5 2.05824 0.00002 0.00000 0.00009 0.00009 2.05833 R6 2.85368 0.00001 0.00000 0.00001 0.00001 2.85368 R7 2.62362 0.00018 0.00000 -0.00008 -0.00008 2.62354 R8 4.04556 -0.00013 0.00000 0.00257 0.00257 4.04812 R9 2.05834 0.00001 0.00000 -0.00001 -0.00001 2.05834 R10 2.85375 0.00002 0.00000 -0.00006 -0.00006 2.85368 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02809 0.00001 0.00000 0.00005 0.00005 2.02813 R13 2.64437 0.00016 0.00000 -0.00003 -0.00003 2.64435 R14 2.66727 0.00001 0.00000 0.00002 0.00002 2.66729 R15 4.40783 -0.00004 0.00000 -0.00445 -0.00445 4.40338 R16 2.02816 0.00002 0.00000 -0.00004 -0.00004 2.02812 R17 2.66746 0.00000 0.00000 -0.00020 -0.00020 2.66726 R18 4.40401 -0.00002 0.00000 -0.00231 -0.00231 4.40169 R19 2.08945 -0.00002 0.00000 0.00001 0.00001 2.08946 R20 2.10005 0.00000 0.00000 -0.00001 -0.00001 2.10003 R21 2.91500 0.00004 0.00000 0.00002 0.00002 2.91502 R22 2.08939 -0.00002 0.00000 0.00003 0.00003 2.08943 R23 2.10011 0.00000 0.00000 -0.00006 -0.00006 2.10005 R24 2.74579 0.00003 0.00000 0.00011 0.00011 2.74591 R25 2.74583 0.00004 0.00000 0.00006 0.00006 2.74589 R26 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R27 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06011 0.00001 0.00000 0.00010 0.00010 2.06022 A2 2.10999 0.00000 0.00000 -0.00004 -0.00004 2.10994 A3 2.09696 -0.00001 0.00000 -0.00001 -0.00001 2.09695 A4 1.70251 -0.00002 0.00000 -0.00013 -0.00013 1.70238 A5 2.09677 0.00000 0.00000 -0.00019 -0.00019 2.09658 A6 2.09405 0.00000 0.00000 0.00033 0.00033 2.09437 A7 1.71139 0.00001 0.00000 0.00073 0.00073 1.71211 A8 1.66279 0.00002 0.00000 -0.00034 -0.00034 1.66245 A9 2.01632 0.00000 0.00000 -0.00024 -0.00024 2.01607 A10 1.70277 -0.00002 0.00000 -0.00050 -0.00050 1.70227 A11 2.09649 0.00000 0.00000 0.00007 0.00007 2.09656 A12 2.09432 -0.00001 0.00000 0.00021 0.00021 2.09453 A13 1.71195 0.00001 0.00000 0.00032 0.00032 1.71227 A14 1.66278 0.00002 0.00000 -0.00054 -0.00054 1.66224 A15 2.01598 0.00000 0.00000 0.00003 0.00003 2.01601 A16 2.06015 0.00000 0.00000 0.00011 0.00011 2.06026 A17 2.09697 0.00000 0.00000 -0.00004 -0.00004 2.09693 A18 2.10990 0.00000 0.00000 0.00002 0.00002 2.10991 A19 1.53435 0.00000 0.00000 -0.00072 -0.00072 1.53363 A20 1.88243 0.00000 0.00000 0.00018 0.00018 1.88261 A21 1.77851 0.00000 0.00000 0.00019 0.00019 1.77870 A22 2.29940 -0.00001 0.00000 0.00000 0.00000 2.29940 A23 1.94694 0.00002 0.00000 0.00029 0.00029 1.94723 A24 1.90624 -0.00001 0.00000 -0.00005 -0.00005 1.90618 A25 1.77849 0.00000 0.00000 0.00018 0.00018 1.77867 A26 1.88268 -0.00001 0.00000 -0.00022 -0.00022 1.88247 A27 1.53436 0.00001 0.00000 -0.00113 -0.00113 1.53323 A28 1.77939 0.00000 0.00000 -0.00057 -0.00057 1.77882 A29 2.29924 -0.00001 0.00000 0.00030 0.00029 2.29954 A30 1.90605 -0.00001 0.00000 0.00017 0.00017 1.90623 A31 1.94671 0.00002 0.00000 0.00060 0.00060 1.94731 A32 1.77698 -0.00001 0.00000 0.00159 0.00159 1.77857 A33 1.93912 -0.00001 0.00000 -0.00017 -0.00017 1.93895 A34 1.87864 0.00001 0.00000 0.00009 0.00009 1.87872 A35 1.96880 0.00000 0.00000 0.00009 0.00009 1.96890 A36 1.83856 0.00000 0.00000 -0.00001 -0.00001 1.83854 A37 1.92732 0.00000 0.00000 -0.00014 -0.00014 1.92718 A38 1.90586 0.00000 0.00000 0.00015 0.00015 1.90601 A39 1.69727 -0.00001 0.00000 0.00013 0.00013 1.69741 A40 1.96878 0.00000 0.00000 0.00009 0.00009 1.96887 A41 1.93932 -0.00001 0.00000 -0.00029 -0.00029 1.93904 A42 1.87845 0.00001 0.00000 0.00019 0.00019 1.87865 A43 1.92743 0.00001 0.00000 -0.00023 -0.00023 1.92720 A44 1.90574 0.00000 0.00000 0.00024 0.00024 1.90598 A45 1.83854 -0.00001 0.00000 0.00001 0.00001 1.83855 A46 1.69578 -0.00001 0.00000 0.00109 0.00109 1.69687 A47 1.86986 -0.00001 0.00000 -0.00010 -0.00010 1.86977 A48 1.86983 -0.00001 0.00000 -0.00006 -0.00006 1.86977 A49 1.85868 0.00003 0.00000 0.00005 0.00005 1.85873 A50 1.88618 -0.00001 0.00000 -0.00005 -0.00005 1.88613 A51 1.89741 0.00000 0.00000 -0.00002 -0.00002 1.89739 A52 1.88616 -0.00001 0.00000 -0.00004 -0.00004 1.88612 A53 1.89739 0.00000 0.00000 0.00004 0.00004 1.89742 A54 2.03076 0.00000 0.00000 0.00003 0.00003 2.03078 D1 -1.13590 -0.00001 0.00000 -0.00035 -0.00035 -1.13624 D2 -2.94942 -0.00002 0.00000 -0.00108 -0.00108 -2.95050 D3 0.61934 0.00000 0.00000 -0.00075 -0.00075 0.61860 D4 1.81398 0.00000 0.00000 -0.00006 -0.00006 1.81392 D5 0.00046 0.00000 0.00000 -0.00080 -0.00080 -0.00034 D6 -2.71396 0.00001 0.00000 -0.00046 -0.00046 -2.71442 D7 0.00056 0.00000 0.00000 -0.00050 -0.00050 0.00007 D8 2.95166 0.00002 0.00000 0.00002 0.00002 2.95168 D9 -2.95080 -0.00001 0.00000 -0.00077 -0.00077 -2.95158 D10 0.00029 0.00000 0.00000 -0.00026 -0.00026 0.00003 D11 -2.95493 0.00000 0.00000 0.00042 0.00042 -2.95452 D12 0.99839 0.00001 0.00000 0.00067 0.00067 0.99906 D13 -1.00731 0.00002 0.00000 0.00057 0.00057 -1.00674 D14 -0.82525 0.00000 0.00000 0.00037 0.00037 -0.82489 D15 3.12807 0.00000 0.00000 0.00062 0.00062 3.12869 D16 1.12237 0.00002 0.00000 0.00052 0.00052 1.12289 D17 1.21245 0.00000 0.00000 0.00018 0.00018 1.21263 D18 -1.11741 0.00001 0.00000 0.00043 0.00043 -1.11698 D19 -3.12312 0.00002 0.00000 0.00033 0.00033 -3.12278 D20 -0.59058 0.00000 0.00000 0.00153 0.00153 -0.58905 D21 -2.76587 0.00000 0.00000 0.00199 0.00199 -2.76387 D22 1.51277 0.00001 0.00000 0.00202 0.00202 1.51480 D23 1.18717 -0.00001 0.00000 0.00124 0.00124 1.18841 D24 -0.98811 -0.00001 0.00000 0.00170 0.00170 -0.98641 D25 -2.99266 0.00000 0.00000 0.00173 0.00173 -2.99093 D26 2.95932 0.00002 0.00000 0.00185 0.00185 2.96117 D27 0.78404 0.00001 0.00000 0.00231 0.00231 0.78634 D28 -1.22051 0.00002 0.00000 0.00234 0.00234 -1.21817 D29 1.13619 0.00001 0.00000 0.00004 0.00004 1.13623 D30 -1.81343 0.00000 0.00000 -0.00048 -0.00048 -1.81390 D31 2.95048 0.00001 0.00000 0.00011 0.00011 2.95059 D32 0.00086 0.00000 0.00000 -0.00040 -0.00040 0.00046 D33 -0.61927 0.00000 0.00000 0.00093 0.00093 -0.61834 D34 2.71429 -0.00001 0.00000 0.00042 0.00042 2.71471 D35 -1.00017 0.00000 0.00000 0.00059 0.00059 -0.99958 D36 2.95326 0.00001 0.00000 0.00079 0.00079 2.95405 D37 1.00583 -0.00001 0.00000 0.00044 0.00044 1.00627 D38 -3.12976 0.00000 0.00000 0.00057 0.00057 -3.12919 D39 0.82367 0.00001 0.00000 0.00077 0.00077 0.82443 D40 -1.12376 -0.00001 0.00000 0.00042 0.00042 -1.12334 D41 1.11597 -0.00001 0.00000 0.00060 0.00060 1.11656 D42 -1.21379 0.00000 0.00000 0.00079 0.00079 -1.21300 D43 3.12197 -0.00002 0.00000 0.00045 0.00045 3.12242 D44 2.76303 0.00000 0.00000 -0.00030 -0.00030 2.76272 D45 -1.51560 -0.00001 0.00000 -0.00036 -0.00036 -1.51596 D46 0.58805 0.00000 0.00000 -0.00006 -0.00006 0.58799 D47 0.98491 0.00001 0.00000 0.00057 0.00057 0.98548 D48 2.98947 0.00000 0.00000 0.00052 0.00052 2.98999 D49 -1.19007 0.00001 0.00000 0.00082 0.00082 -1.18926 D50 -0.78781 -0.00001 0.00000 0.00048 0.00048 -0.78733 D51 1.21675 -0.00001 0.00000 0.00042 0.00042 1.21718 D52 -2.96279 -0.00001 0.00000 0.00072 0.00072 -2.96207 D53 -0.73255 -0.00001 0.00000 -0.00113 -0.00113 -0.73367 D54 1.22662 -0.00001 0.00000 -0.00156 -0.00156 1.22506 D55 -2.51233 -0.00001 0.00000 -0.00106 -0.00106 -2.51339 D56 0.00104 0.00000 0.00000 -0.00073 -0.00073 0.00031 D57 1.81042 0.00000 0.00000 -0.00242 -0.00242 1.80800 D58 -1.91959 0.00001 0.00000 -0.00005 -0.00005 -1.91964 D59 -1.80817 0.00000 0.00000 0.00014 0.00014 -1.80803 D60 0.00122 0.00000 0.00000 -0.00156 -0.00156 -0.00034 D61 2.55439 0.00001 0.00000 0.00082 0.00082 2.55521 D62 1.92060 -0.00001 0.00000 -0.00044 -0.00044 1.92016 D63 -2.55320 -0.00001 0.00000 -0.00213 -0.00213 -2.55533 D64 -0.00003 0.00000 0.00000 0.00024 0.00024 0.00021 D65 1.89156 0.00000 0.00000 0.00015 0.00015 1.89171 D66 -2.77763 0.00000 0.00000 -0.00049 -0.00049 -2.77812 D67 -0.09656 0.00000 0.00000 -0.00012 -0.00012 -0.09668 D68 0.43733 -0.00001 0.00000 0.00215 0.00215 0.43948 D69 0.73464 0.00001 0.00000 -0.00025 -0.00025 0.73438 D70 -1.22484 0.00001 0.00000 0.00102 0.00102 -1.22382 D71 2.51536 0.00001 0.00000 -0.00129 -0.00129 2.51408 D72 -1.89214 0.00001 0.00000 0.00018 0.00018 -1.89196 D73 0.09661 0.00000 0.00000 -0.00027 -0.00027 0.09634 D74 2.77672 0.00000 0.00000 0.00151 0.00152 2.77824 D75 -0.44144 0.00001 0.00000 0.00050 0.00050 -0.44093 D76 -0.55428 0.00002 0.00000 -0.00107 -0.00107 -0.55536 D77 -2.58365 0.00001 0.00000 -0.00108 -0.00108 -2.58474 D78 1.64393 0.00002 0.00000 -0.00118 -0.00118 1.64275 D79 0.00172 0.00000 0.00000 -0.00104 -0.00104 0.00068 D80 2.18349 0.00000 0.00000 -0.00153 -0.00153 2.18196 D81 -2.08594 -0.00001 0.00000 -0.00151 -0.00151 -2.08745 D82 -2.17970 0.00000 0.00000 -0.00078 -0.00078 -2.18048 D83 0.00207 0.00000 0.00000 -0.00127 -0.00127 0.00079 D84 2.01582 -0.00001 0.00000 -0.00125 -0.00125 2.01457 D85 2.08972 0.00001 0.00000 -0.00077 -0.00077 2.08894 D86 -2.01170 0.00000 0.00000 -0.00126 -0.00126 -2.01297 D87 0.00205 0.00000 0.00000 -0.00124 -0.00124 0.00081 D88 0.55772 -0.00002 0.00000 -0.00149 -0.00149 0.55622 D89 -1.64071 -0.00002 0.00000 -0.00123 -0.00123 -1.64194 D90 2.58696 -0.00002 0.00000 -0.00140 -0.00141 2.58556 D91 -0.15280 0.00000 0.00000 0.00019 0.00019 -0.15260 D92 -2.17571 0.00000 0.00000 0.00024 0.00024 -2.17547 D93 1.88876 0.00001 0.00000 0.00025 0.00025 1.88901 D94 0.15278 0.00001 0.00000 -0.00005 -0.00005 0.15273 D95 2.17570 0.00000 0.00000 -0.00010 -0.00010 2.17560 D96 -1.88880 -0.00001 0.00000 -0.00007 -0.00007 -1.88887 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003932 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.065461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580992 0.664222 1.476470 2 6 0 -0.965282 1.361272 0.338977 3 6 0 -1.010616 -1.350243 0.249606 4 6 0 -0.604561 -0.742795 1.430092 5 1 0 -0.106596 1.174599 2.309468 6 1 0 -0.148446 -1.322477 2.227187 7 6 0 0.631106 0.719193 -0.936832 8 1 0 0.312797 1.462685 -1.642344 9 6 0 0.608009 -0.679191 -0.982731 10 1 0 0.265905 -1.364037 -1.734920 11 1 0 -0.874658 -2.422089 0.111492 12 1 0 -0.793342 2.434716 0.271467 13 6 0 -2.094750 -0.718612 -0.590696 14 1 0 -2.042773 -1.070704 -1.637544 15 1 0 -3.072618 -1.081065 -0.206813 16 6 0 -2.069316 0.822891 -0.539469 17 1 0 -2.005442 1.241821 -1.560712 18 1 0 -3.034825 1.191039 -0.130513 19 8 0 1.729800 -1.185332 -0.291646 20 8 0 1.768415 1.141609 -0.215487 21 6 0 2.406179 -0.051368 0.315029 22 1 0 3.450192 -0.057649 -0.022224 23 1 0 2.244409 -0.084227 1.400406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388326 0.000000 3 C 2.397466 2.713367 0.000000 4 C 1.407978 2.397447 1.388316 0.000000 5 H 1.086012 2.157551 3.381585 2.167411 0.000000 6 H 2.167405 3.381578 2.157530 1.086017 2.498782 7 C 2.701154 2.142058 2.895765 3.044111 3.360069 8 H 3.341168 2.359958 3.639157 3.891729 3.984433 9 C 3.044036 2.895799 2.142175 2.701127 3.845228 10 H 3.891541 3.639255 2.359669 3.340801 4.789625 11 H 3.387435 3.791277 1.089225 2.152135 4.284529 12 H 2.152156 1.089221 3.791253 3.387421 2.492582 13 C 2.911506 2.542814 1.510103 2.510942 3.993489 14 H 3.852773 3.313930 2.169061 3.403876 4.936505 15 H 3.476732 3.271660 2.128997 2.980803 4.496329 16 C 2.510835 1.510103 2.542833 2.911365 3.477414 17 H 3.403991 2.169106 3.314473 3.853061 4.311431 18 H 2.980139 2.128945 3.271090 3.475828 3.811601 19 O 3.447730 3.761163 2.798219 2.934189 3.963259 20 O 2.934337 2.797997 3.761470 3.448177 3.145180 21 C 3.283932 3.655527 3.655933 3.284204 3.434360 22 H 4.360920 4.651905 4.652257 4.361155 4.427862 23 H 2.923842 3.676713 3.677272 2.924248 2.817493 6 7 8 9 10 6 H 0.000000 7 C 3.845404 0.000000 8 H 4.789900 1.073242 0.000000 9 C 3.360003 1.399328 2.260503 0.000000 10 H 3.983931 2.260566 2.828626 1.073236 0.000000 11 H 2.492528 3.637851 4.424642 2.536398 2.414455 12 H 4.284534 2.536151 2.414759 3.637749 4.424716 13 C 3.477530 3.101191 3.414718 2.731327 2.701576 14 H 4.311382 3.293078 3.459306 2.758389 2.329275 15 H 3.812272 4.182276 4.471292 3.782931 3.682516 16 C 3.993335 2.731471 2.701876 3.101741 3.415408 17 H 4.936825 2.759304 2.330167 3.294613 3.461193 18 H 4.495297 3.783100 3.683205 4.182616 4.471840 19 O 3.145018 2.291420 3.293065 1.411451 2.063484 20 O 3.963929 1.411469 2.063452 2.291402 3.293095 21 C 3.434848 2.304735 3.241283 2.304725 3.241321 22 H 4.428299 3.063859 3.844405 3.063804 3.844432 23 H 2.818260 2.951425 3.922039 2.951463 3.922073 11 12 13 14 15 11 H 0.000000 12 H 4.860119 0.000000 13 C 2.209870 3.518588 0.000000 14 H 2.499972 4.182508 1.105695 0.000000 15 H 2.594358 4.217175 1.111290 1.762861 0.000000 16 C 3.518643 2.209911 1.542563 2.189104 2.177687 17 H 4.183201 2.499813 2.189111 2.314103 2.892699 18 H 4.216584 2.594718 2.177677 2.893232 2.273699 19 O 2.911235 4.448381 3.864510 4.007105 4.804299 20 O 4.448898 2.910645 4.304096 4.630522 5.326909 21 C 4.052855 4.052092 4.639387 4.964349 5.599091 22 H 4.930799 4.930083 5.613057 5.814483 6.605188 23 H 4.105542 4.104572 4.816143 5.346233 5.643370 16 17 18 19 20 16 C 0.000000 17 H 1.105677 0.000000 18 H 1.111300 1.762861 0.000000 19 O 4.304376 4.631807 5.326796 0.000000 20 O 3.864547 4.007702 4.804246 2.328507 0.000000 21 C 4.639456 4.965194 5.598805 1.453071 1.453061 22 H 5.613186 5.815455 6.605028 2.074609 2.074595 23 H 4.816036 5.346762 5.642724 2.083337 2.083351 21 22 23 21 C 0.000000 22 H 1.097151 0.000000 23 H 1.097858 1.865072 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 -0.600254 0.703783 1.452576 2 6 0 -0.990394 1.356653 0.291111 3 6 0 -0.990731 -1.356715 0.290802 4 6 0 -0.600475 -0.704195 1.452413 5 1 0 -0.138376 1.249025 2.270380 6 1 0 -0.138789 -1.249757 2.270118 7 6 0 0.622533 0.699602 -0.955952 8 1 0 0.295495 1.414155 -1.686916 9 6 0 0.622640 -0.699726 -0.955919 10 1 0 0.295507 -1.414471 -1.686644 11 1 0 -0.836508 -2.430114 0.188617 12 1 0 -0.835787 2.430005 0.189066 13 6 0 -2.080986 -0.771070 -0.574517 14 1 0 -2.018127 -1.156424 -1.608979 15 1 0 -3.054628 -1.136893 -0.183158 16 6 0 -2.081134 0.771493 -0.573923 17 1 0 -2.019173 1.157678 -1.608111 18 1 0 -3.054546 1.136806 -0.181490 19 8 0 1.749212 -1.164238 -0.243699 20 8 0 1.749216 1.164269 -0.243972 21 6 0 2.403901 0.000088 0.328265 22 1 0 3.449508 0.000054 -0.004070 23 1 0 2.237401 0.000196 1.413424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533309 1.0814268 0.9942911 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 382.1406323005 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\endo\xlt15endots_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 -0.000007 0.000077 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615374728994E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013641 -0.000020096 0.000006810 2 6 -0.000012635 0.000012600 -0.000017139 3 6 -0.000019678 -0.000013254 -0.000009398 4 6 0.000009822 0.000018437 0.000008176 5 1 0.000001480 -0.000000738 -0.000000287 6 1 -0.000000497 0.000000708 0.000000916 7 6 0.000019678 0.000009151 -0.000013826 8 1 -0.000023649 0.000004475 0.000017765 9 6 0.000009030 -0.000012387 -0.000003309 10 1 -0.000010994 -0.000002709 0.000009298 11 1 0.000001468 0.000001423 -0.000001838 12 1 -0.000001964 0.000001060 -0.000000872 13 6 0.000001462 -0.000001972 -0.000000842 14 1 0.000002070 0.000003293 0.000002694 15 1 -0.000000322 -0.000001850 -0.000001656 16 6 0.000004435 -0.000001180 0.000002560 17 1 0.000008210 -0.000003303 -0.000001121 18 1 -0.000000624 0.000003370 -0.000004231 19 8 -0.000001470 0.000002210 -0.000002429 20 8 0.000001041 -0.000000599 0.000007139 21 6 -0.000001077 0.000001127 0.000002370 22 1 -0.000000198 0.000000190 -0.000000811 23 1 0.000000771 0.000000045 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023649 RMS 0.000008240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015196 RMS 0.000002905 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07024 0.00096 0.00191 0.00245 0.00486 Eigenvalues --- 0.00654 0.00932 0.01045 0.01210 0.01538 Eigenvalues --- 0.01633 0.01710 0.01992 0.02098 0.02223 Eigenvalues --- 0.02496 0.02556 0.02861 0.03032 0.03099 Eigenvalues --- 0.03196 0.03457 0.04033 0.04333 0.05159 Eigenvalues --- 0.05282 0.05579 0.05654 0.05732 0.06064 Eigenvalues --- 0.07034 0.07625 0.08510 0.08887 0.09162 Eigenvalues --- 0.10241 0.10357 0.10479 0.12098 0.18653 Eigenvalues --- 0.22394 0.22611 0.22810 0.23476 0.23895 Eigenvalues --- 0.25118 0.25221 0.25559 0.26406 0.26589 Eigenvalues --- 0.26756 0.27595 0.28122 0.29823 0.30111 Eigenvalues --- 0.30540 0.32296 0.33239 0.35937 0.42015 Eigenvalues --- 0.52237 0.52940 0.59416 Eigenvectors required to have negative eigenvalues: R4 R8 D63 D61 R2 1 0.55441 0.54851 -0.14733 0.14685 0.13251 R13 D66 D74 D59 D3 1 -0.12351 -0.12010 0.11752 0.11663 -0.11635 RFO step: Lambda0=1.038158448D-11 Lambda=-4.96757969D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025665 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 0.00002 0.00000 0.00005 0.00005 2.62361 R2 2.66069 -0.00001 0.00000 -0.00006 -0.00006 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 4.04790 -0.00001 0.00000 -0.00020 -0.00020 4.04770 R5 2.05833 0.00000 0.00000 0.00001 0.00001 2.05834 R6 2.85368 0.00000 0.00000 0.00000 0.00000 2.85369 R7 2.62354 0.00001 0.00000 0.00005 0.00005 2.62359 R8 4.04812 0.00000 0.00000 -0.00024 -0.00024 4.04788 R9 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R10 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02813 0.00000 0.00000 0.00000 0.00000 2.02813 R13 2.64435 0.00001 0.00000 0.00005 0.00005 2.64440 R14 2.66729 0.00000 0.00000 -0.00001 -0.00001 2.66728 R15 4.40338 -0.00001 0.00000 -0.00165 -0.00165 4.40173 R16 2.02812 0.00000 0.00000 -0.00001 -0.00001 2.02812 R17 2.66726 0.00000 0.00000 0.00000 0.00000 2.66725 R18 4.40169 0.00000 0.00000 -0.00006 -0.00006 4.40164 R19 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R20 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R21 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R22 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 R23 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 R24 2.74591 0.00000 0.00000 -0.00001 -0.00001 2.74590 R25 2.74589 0.00000 0.00000 0.00000 0.00000 2.74588 R26 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R27 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06022 0.00000 0.00000 0.00001 0.00001 2.06023 A2 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 1.70238 0.00000 0.00000 -0.00006 -0.00006 1.70232 A5 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A6 2.09437 0.00000 0.00000 0.00009 0.00009 2.09447 A7 1.71211 0.00000 0.00000 0.00014 0.00014 1.71225 A8 1.66245 0.00000 0.00000 -0.00011 -0.00011 1.66234 A9 2.01607 0.00000 0.00000 -0.00005 -0.00005 2.01603 A10 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A11 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A12 2.09453 0.00000 0.00000 -0.00003 -0.00003 2.09450 A13 1.71227 0.00000 0.00000 -0.00003 -0.00003 1.71224 A14 1.66224 0.00000 0.00000 0.00006 0.00006 1.66230 A15 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A16 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06024 A17 2.09693 0.00000 0.00000 0.00002 0.00002 2.09696 A18 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A19 1.53363 -0.00001 0.00000 -0.00039 -0.00039 1.53324 A20 1.88261 0.00000 0.00000 -0.00003 -0.00003 1.88257 A21 1.77870 0.00000 0.00000 0.00016 0.00016 1.77886 A22 2.29940 0.00000 0.00000 0.00010 0.00010 2.29950 A23 1.94723 0.00000 0.00000 0.00007 0.00007 1.94730 A24 1.90618 0.00000 0.00000 0.00001 0.00001 1.90619 A25 1.77867 0.00000 0.00000 0.00018 0.00018 1.77885 A26 1.88247 0.00000 0.00000 0.00005 0.00005 1.88252 A27 1.53323 0.00000 0.00000 -0.00009 -0.00009 1.53314 A28 1.77882 0.00000 0.00000 0.00008 0.00008 1.77890 A29 2.29954 0.00000 0.00000 0.00001 0.00001 2.29955 A30 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A31 1.94731 0.00000 0.00000 0.00000 0.00000 1.94731 A32 1.77857 0.00000 0.00000 0.00027 0.00027 1.77884 A33 1.93895 0.00000 0.00000 -0.00001 -0.00001 1.93895 A34 1.87872 0.00000 0.00000 0.00001 0.00001 1.87873 A35 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A36 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A37 1.92718 0.00000 0.00000 -0.00003 -0.00003 1.92714 A38 1.90601 0.00000 0.00000 0.00003 0.00003 1.90604 A39 1.69741 0.00000 0.00000 -0.00021 -0.00021 1.69720 A40 1.96887 0.00000 0.00000 0.00001 0.00001 1.96888 A41 1.93904 0.00000 0.00000 -0.00009 -0.00009 1.93895 A42 1.87865 0.00000 0.00000 0.00008 0.00008 1.87873 A43 1.92720 0.00000 0.00000 -0.00005 -0.00005 1.92715 A44 1.90598 0.00000 0.00000 0.00005 0.00005 1.90604 A45 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A46 1.69687 0.00000 0.00000 0.00028 0.00028 1.69716 A47 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A48 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A49 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A50 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88612 A51 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A52 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A53 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89742 A54 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13624 0.00000 0.00000 0.00000 0.00000 -1.13625 D2 -2.95050 0.00000 0.00000 -0.00012 -0.00012 -2.95062 D3 0.61860 0.00000 0.00000 -0.00015 -0.00015 0.61845 D4 1.81392 0.00000 0.00000 -0.00001 -0.00001 1.81391 D5 -0.00034 0.00000 0.00000 -0.00013 -0.00013 -0.00046 D6 -2.71442 0.00000 0.00000 -0.00015 -0.00015 -2.71457 D7 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D8 2.95168 0.00000 0.00000 -0.00005 -0.00005 2.95162 D9 -2.95158 0.00000 0.00000 -0.00007 -0.00007 -2.95164 D10 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D11 -2.95452 0.00000 0.00000 0.00015 0.00015 -2.95436 D12 0.99906 0.00000 0.00000 0.00022 0.00022 0.99928 D13 -1.00674 0.00000 0.00000 0.00015 0.00015 -1.00659 D14 -0.82489 0.00000 0.00000 0.00014 0.00014 -0.82475 D15 3.12869 0.00000 0.00000 0.00020 0.00020 3.12889 D16 1.12289 0.00000 0.00000 0.00013 0.00013 1.12302 D17 1.21263 0.00000 0.00000 0.00009 0.00009 1.21271 D18 -1.11698 0.00000 0.00000 0.00016 0.00016 -1.11683 D19 -3.12278 0.00000 0.00000 0.00009 0.00009 -3.12270 D20 -0.58905 0.00000 0.00000 0.00050 0.00050 -0.58855 D21 -2.76387 0.00000 0.00000 0.00064 0.00064 -2.76323 D22 1.51480 0.00000 0.00000 0.00063 0.00063 1.51543 D23 1.18841 0.00000 0.00000 0.00039 0.00039 1.18880 D24 -0.98641 0.00000 0.00000 0.00052 0.00052 -0.98589 D25 -2.99093 0.00000 0.00000 0.00052 0.00052 -2.99041 D26 2.96117 0.00000 0.00000 0.00048 0.00048 2.96164 D27 0.78634 0.00000 0.00000 0.00061 0.00061 0.78696 D28 -1.21817 0.00000 0.00000 0.00061 0.00061 -1.21757 D29 1.13623 0.00000 0.00000 0.00001 0.00001 1.13624 D30 -1.81390 0.00000 0.00000 -0.00002 -0.00002 -1.81392 D31 2.95059 0.00000 0.00000 -0.00002 -0.00002 2.95057 D32 0.00046 0.00000 0.00000 -0.00005 -0.00005 0.00041 D33 -0.61834 0.00000 0.00000 -0.00005 -0.00005 -0.61839 D34 2.71471 0.00000 0.00000 -0.00008 -0.00008 2.71463 D35 -0.99958 0.00000 0.00000 0.00020 0.00020 -0.99938 D36 2.95405 0.00000 0.00000 0.00021 0.00021 2.95425 D37 1.00627 0.00000 0.00000 0.00022 0.00022 1.00649 D38 -3.12919 0.00000 0.00000 0.00020 0.00020 -3.12899 D39 0.82443 0.00000 0.00000 0.00021 0.00021 0.82465 D40 -1.12334 0.00000 0.00000 0.00023 0.00023 -1.12311 D41 1.11656 0.00000 0.00000 0.00017 0.00017 1.11674 D42 -1.21300 0.00000 0.00000 0.00018 0.00018 -1.21281 D43 3.12242 0.00000 0.00000 0.00020 0.00020 3.12262 D44 2.76272 0.00000 0.00000 0.00035 0.00035 2.76308 D45 -1.51596 0.00000 0.00000 0.00037 0.00037 -1.51559 D46 0.58799 0.00000 0.00000 0.00041 0.00041 0.58840 D47 0.98548 0.00000 0.00000 0.00033 0.00033 0.98581 D48 2.98999 0.00000 0.00000 0.00034 0.00034 2.99033 D49 -1.18926 0.00000 0.00000 0.00038 0.00038 -1.18888 D50 -0.78733 0.00000 0.00000 0.00033 0.00033 -0.78700 D51 1.21718 0.00000 0.00000 0.00034 0.00034 1.21752 D52 -2.96207 0.00000 0.00000 0.00038 0.00038 -2.96168 D53 -0.73367 0.00000 0.00000 -0.00046 -0.00046 -0.73413 D54 1.22506 -0.00001 0.00000 -0.00084 -0.00084 1.22421 D55 -2.51339 0.00000 0.00000 -0.00048 -0.00048 -2.51387 D56 0.00031 0.00000 0.00000 -0.00025 -0.00025 0.00006 D57 1.80800 -0.00001 0.00000 -0.00032 -0.00032 1.80768 D58 -1.91964 0.00000 0.00000 -0.00035 -0.00035 -1.91999 D59 -1.80803 0.00001 0.00000 0.00030 0.00030 -1.80773 D60 -0.00034 0.00000 0.00000 0.00023 0.00023 -0.00011 D61 2.55521 0.00001 0.00000 0.00020 0.00020 2.55540 D62 1.92016 0.00000 0.00000 -0.00007 -0.00007 1.92009 D63 -2.55533 -0.00001 0.00000 -0.00015 -0.00015 -2.55548 D64 0.00021 0.00000 0.00000 -0.00018 -0.00018 0.00004 D65 1.89171 0.00000 0.00000 0.00020 0.00020 1.89191 D66 -2.77812 0.00000 0.00000 -0.00015 -0.00015 -2.77826 D67 -0.09668 0.00000 0.00000 0.00016 0.00016 -0.09652 D68 0.43948 0.00000 0.00000 0.00083 0.00083 0.44031 D69 0.73438 0.00000 0.00000 -0.00015 -0.00015 0.73423 D70 -1.22382 0.00000 0.00000 -0.00013 -0.00013 -1.22396 D71 2.51408 0.00000 0.00000 -0.00010 -0.00010 2.51398 D72 -1.89196 0.00000 0.00000 0.00003 0.00003 -1.89193 D73 0.09634 0.00000 0.00000 0.00012 0.00012 0.09646 D74 2.77824 0.00000 0.00000 0.00010 0.00010 2.77834 D75 -0.44093 0.00000 0.00000 0.00039 0.00039 -0.44054 D76 -0.55536 0.00000 0.00000 -0.00026 -0.00026 -0.55562 D77 -2.58474 0.00000 0.00000 -0.00027 -0.00027 -2.58501 D78 1.64275 0.00000 0.00000 -0.00030 -0.00030 1.64245 D79 0.00068 0.00000 0.00000 -0.00059 -0.00059 0.00009 D80 2.18196 0.00000 0.00000 -0.00074 -0.00074 2.18122 D81 -2.08745 0.00000 0.00000 -0.00074 -0.00074 -2.08819 D82 -2.18048 0.00000 0.00000 -0.00055 -0.00055 -2.18103 D83 0.00079 0.00000 0.00000 -0.00070 -0.00070 0.00010 D84 2.01457 0.00000 0.00000 -0.00069 -0.00069 2.01388 D85 2.08894 0.00000 0.00000 -0.00056 -0.00056 2.08838 D86 -2.01297 0.00000 0.00000 -0.00071 -0.00071 -2.01368 D87 0.00081 0.00000 0.00000 -0.00071 -0.00071 0.00010 D88 0.55622 0.00000 0.00000 -0.00052 -0.00052 0.55570 D89 -1.64194 0.00000 0.00000 -0.00042 -0.00042 -1.64236 D90 2.58556 0.00000 0.00000 -0.00046 -0.00046 2.58510 D91 -0.15260 0.00000 0.00000 -0.00002 -0.00002 -0.15263 D92 -2.17547 0.00000 0.00000 -0.00001 -0.00001 -2.17548 D93 1.88901 0.00000 0.00000 -0.00002 -0.00002 1.88899 D94 0.15273 0.00000 0.00000 -0.00008 -0.00008 0.15265 D95 2.17560 0.00000 0.00000 -0.00010 -0.00010 2.17550 D96 -1.88887 0.00000 0.00000 -0.00010 -0.00010 -1.88897 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.483260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.408 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1421 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1422 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3993 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4115 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3302 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R17 R(9,19) 1.4115 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3293 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R22 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R23 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8907 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1465 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5392 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1254 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9987 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0969 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2513 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5126 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5329 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.124 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0078 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.1057 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2396 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5088 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.044 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1455 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8892 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8704 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8654 -DE/DX = 0.0 ! ! A21 A(2,7,20) 101.9119 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.746 -DE/DX = 0.0 ! ! A23 A(8,7,20) 111.5682 -DE/DX = 0.0 ! ! A24 A(9,7,20) 109.2163 -DE/DX = 0.0 ! ! A25 A(7,8,17) 101.9101 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.8574 -DE/DX = 0.0 ! ! A27 A(3,9,10) 87.8474 -DE/DX = 0.0 ! ! A28 A(3,9,19) 101.9191 -DE/DX = 0.0 ! ! A29 A(7,9,10) 131.7539 -DE/DX = 0.0 ! ! A30 A(7,9,19) 109.2187 -DE/DX = 0.0 ! ! A31 A(10,9,19) 111.5726 -DE/DX = 0.0 ! ! A32 A(9,10,14) 101.9045 -DE/DX = 0.0 ! ! A33 A(3,13,14) 111.0939 -DE/DX = 0.0 ! ! A34 A(3,13,15) 107.643 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.8094 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.3407 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.419 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.2061 -DE/DX = 0.0 ! ! A39 A(10,14,13) 97.2543 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.8082 -DE/DX = 0.0 ! ! A41 A(2,16,17) 111.0986 -DE/DX = 0.0 ! ! A42 A(2,16,18) 107.6385 -DE/DX = 0.0 ! ! A43 A(13,16,17) 110.4206 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.2048 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.3413 -DE/DX = 0.0 ! ! A46 A(8,17,16) 97.2237 -DE/DX = 0.0 ! ! A47 A(9,19,21) 107.1297 -DE/DX = 0.0 ! ! A48 A(7,20,21) 107.1299 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.4972 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.0671 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.7125 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.0667 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.7144 -DE/DX = 0.0 ! ! A54 A(22,21,23) 116.3554 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.102 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0512 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4431 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.93 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0193 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5249 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0038 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1186 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1128 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2813 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.242 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -57.682 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2625 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2608 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 64.3368 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4783 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9984 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -178.9224 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.7501 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3582 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.7914 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.091 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.5171 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3674 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6623 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.0542 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7961 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1012 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9289 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0564 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0263 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4285 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5414 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2717 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.2544 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 57.6551 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2896 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2365 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -64.3627 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9743 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4995 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 178.9012 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.2924 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8578 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6892 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4639 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.3136 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1394 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1106 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.7391 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.7139 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -42.0364 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 70.1907 -DE/DX = 0.0 ! ! D55 D(20,7,8,17) -144.0066 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) 0.0176 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 103.591 -DE/DX = 0.0 ! ! D58 D(2,7,9,19) -109.9873 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -103.5926 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) -0.0192 -DE/DX = 0.0 ! ! D61 D(8,7,9,19) 146.4025 -DE/DX = 0.0 ! ! D62 D(20,7,9,3) 110.017 -DE/DX = 0.0 ! ! D63 D(20,7,9,10) -146.4097 -DE/DX = 0.0 ! ! D64 D(20,7,9,19) 0.0121 -DE/DX = 0.0 ! ! D65 D(2,7,20,21) 108.387 -DE/DX = 0.0 ! ! D66 D(8,7,20,21) -159.1745 -DE/DX = 0.0 ! ! D67 D(9,7,20,21) -5.5394 -DE/DX = 0.0 ! ! D68 D(7,8,17,16) 25.1806 -DE/DX = 0.0 ! ! D69 D(3,9,10,14) 42.0769 -DE/DX = 0.0 ! ! D70 D(7,9,10,14) -70.1198 -DE/DX = 0.0 ! ! D71 D(19,9,10,14) 144.046 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) -108.4015 -DE/DX = 0.0 ! ! D73 D(7,9,19,21) 5.5201 -DE/DX = 0.0 ! ! D74 D(10,9,19,21) 159.1812 -DE/DX = 0.0 ! ! D75 D(9,10,14,13) -25.2635 -DE/DX = 0.0 ! ! D76 D(3,13,14,10) -31.8196 -DE/DX = 0.0 ! ! D77 D(15,13,14,10) -148.0944 -DE/DX = 0.0 ! ! D78 D(16,13,14,10) 94.1228 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) 0.039 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 125.017 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -119.6022 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.9324 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) 0.0455 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.4264 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 119.6876 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.3344 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) 0.0464 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 31.8693 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -94.0762 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 148.1415 -DE/DX = 0.0 ! ! D91 D(9,19,21,20) -8.7436 -DE/DX = 0.0 ! ! D92 D(9,19,21,22) -124.6451 -DE/DX = 0.0 ! ! D93 D(9,19,21,23) 108.2325 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 8.7508 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) 124.6526 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) -108.2241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580992 0.664222 1.476470 2 6 0 -0.965282 1.361272 0.338977 3 6 0 -1.010616 -1.350243 0.249606 4 6 0 -0.604561 -0.742795 1.430092 5 1 0 -0.106596 1.174599 2.309468 6 1 0 -0.148446 -1.322477 2.227187 7 6 0 0.631106 0.719193 -0.936832 8 1 0 0.312797 1.462685 -1.642344 9 6 0 0.608009 -0.679191 -0.982731 10 1 0 0.265905 -1.364037 -1.734920 11 1 0 -0.874658 -2.422089 0.111492 12 1 0 -0.793342 2.434716 0.271467 13 6 0 -2.094750 -0.718612 -0.590696 14 1 0 -2.042773 -1.070704 -1.637544 15 1 0 -3.072618 -1.081065 -0.206813 16 6 0 -2.069316 0.822891 -0.539469 17 1 0 -2.005442 1.241821 -1.560712 18 1 0 -3.034825 1.191039 -0.130513 19 8 0 1.729800 -1.185332 -0.291646 20 8 0 1.768415 1.141609 -0.215487 21 6 0 2.406179 -0.051368 0.315029 22 1 0 3.450192 -0.057649 -0.022224 23 1 0 2.244409 -0.084227 1.400406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388326 0.000000 3 C 2.397466 2.713367 0.000000 4 C 1.407978 2.397447 1.388316 0.000000 5 H 1.086012 2.157551 3.381585 2.167411 0.000000 6 H 2.167405 3.381578 2.157530 1.086017 2.498782 7 C 2.701154 2.142058 2.895765 3.044111 3.360069 8 H 3.341168 2.359958 3.639157 3.891729 3.984433 9 C 3.044036 2.895799 2.142175 2.701127 3.845228 10 H 3.891541 3.639255 2.359669 3.340801 4.789625 11 H 3.387435 3.791277 1.089225 2.152135 4.284529 12 H 2.152156 1.089221 3.791253 3.387421 2.492582 13 C 2.911506 2.542814 1.510103 2.510942 3.993489 14 H 3.852773 3.313930 2.169061 3.403876 4.936505 15 H 3.476732 3.271660 2.128997 2.980803 4.496329 16 C 2.510835 1.510103 2.542833 2.911365 3.477414 17 H 3.403991 2.169106 3.314473 3.853061 4.311431 18 H 2.980139 2.128945 3.271090 3.475828 3.811601 19 O 3.447730 3.761163 2.798219 2.934189 3.963259 20 O 2.934337 2.797997 3.761470 3.448177 3.145180 21 C 3.283932 3.655527 3.655933 3.284204 3.434360 22 H 4.360920 4.651905 4.652257 4.361155 4.427862 23 H 2.923842 3.676713 3.677272 2.924248 2.817493 6 7 8 9 10 6 H 0.000000 7 C 3.845404 0.000000 8 H 4.789900 1.073242 0.000000 9 C 3.360003 1.399328 2.260503 0.000000 10 H 3.983931 2.260566 2.828626 1.073236 0.000000 11 H 2.492528 3.637851 4.424642 2.536398 2.414455 12 H 4.284534 2.536151 2.414759 3.637749 4.424716 13 C 3.477530 3.101191 3.414718 2.731327 2.701576 14 H 4.311382 3.293078 3.459306 2.758389 2.329275 15 H 3.812272 4.182276 4.471292 3.782931 3.682516 16 C 3.993335 2.731471 2.701876 3.101741 3.415408 17 H 4.936825 2.759304 2.330167 3.294613 3.461193 18 H 4.495297 3.783100 3.683205 4.182616 4.471840 19 O 3.145018 2.291420 3.293065 1.411451 2.063484 20 O 3.963929 1.411469 2.063452 2.291402 3.293095 21 C 3.434848 2.304735 3.241283 2.304725 3.241321 22 H 4.428299 3.063859 3.844405 3.063804 3.844432 23 H 2.818260 2.951425 3.922039 2.951463 3.922073 11 12 13 14 15 11 H 0.000000 12 H 4.860119 0.000000 13 C 2.209870 3.518588 0.000000 14 H 2.499972 4.182508 1.105695 0.000000 15 H 2.594358 4.217175 1.111290 1.762861 0.000000 16 C 3.518643 2.209911 1.542563 2.189104 2.177687 17 H 4.183201 2.499813 2.189111 2.314103 2.892699 18 H 4.216584 2.594718 2.177677 2.893232 2.273699 19 O 2.911235 4.448381 3.864510 4.007105 4.804299 20 O 4.448898 2.910645 4.304096 4.630522 5.326909 21 C 4.052855 4.052092 4.639387 4.964349 5.599091 22 H 4.930799 4.930083 5.613057 5.814483 6.605188 23 H 4.105542 4.104572 4.816143 5.346233 5.643370 16 17 18 19 20 16 C 0.000000 17 H 1.105677 0.000000 18 H 1.111300 1.762861 0.000000 19 O 4.304376 4.631807 5.326796 0.000000 20 O 3.864547 4.007702 4.804246 2.328507 0.000000 21 C 4.639456 4.965194 5.598805 1.453071 1.453061 22 H 5.613186 5.815455 6.605028 2.074609 2.074595 23 H 4.816036 5.346762 5.642724 2.083337 2.083351 21 22 23 21 C 0.000000 22 H 1.097151 0.000000 23 H 1.097858 1.865072 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 -0.600254 0.703783 1.452576 2 6 0 -0.990394 1.356653 0.291111 3 6 0 -0.990731 -1.356715 0.290802 4 6 0 -0.600475 -0.704195 1.452413 5 1 0 -0.138376 1.249025 2.270380 6 1 0 -0.138789 -1.249757 2.270118 7 6 0 0.622533 0.699602 -0.955952 8 1 0 0.295495 1.414155 -1.686916 9 6 0 0.622640 -0.699726 -0.955919 10 1 0 0.295507 -1.414471 -1.686644 11 1 0 -0.836508 -2.430114 0.188617 12 1 0 -0.835787 2.430005 0.189066 13 6 0 -2.080986 -0.771070 -0.574517 14 1 0 -2.018127 -1.156424 -1.608979 15 1 0 -3.054628 -1.136893 -0.183158 16 6 0 -2.081134 0.771493 -0.573923 17 1 0 -2.019173 1.157678 -1.608111 18 1 0 -3.054546 1.136806 -0.181490 19 8 0 1.749212 -1.164238 -0.243699 20 8 0 1.749216 1.164269 -0.243972 21 6 0 2.403901 0.000088 0.328265 22 1 0 3.449508 0.000054 -0.004070 23 1 0 2.237401 0.000196 1.413424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533309 1.0814268 0.9942911 ********************************************************************** 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 -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55265 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46171 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.07832 0.31892 0.02255 0.34718 -0.26111 2 1PX 0.00693 -0.04183 0.00276 0.00621 -0.03272 3 1PY -0.01518 -0.05626 0.01637 -0.08234 0.06045 4 1PZ -0.03269 -0.10652 -0.01277 0.00622 -0.00115 5 2 C 1S 0.07846 0.34278 0.04739 0.07209 -0.02291 6 1PX 0.01941 -0.03427 0.01568 0.03911 -0.12767 7 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01324 8 1PZ -0.00057 0.01497 -0.00397 0.14880 -0.11347 9 3 C 1S 0.07846 0.34278 -0.04738 0.07175 -0.02328 10 1PX 0.01942 -0.03422 -0.01568 0.03914 -0.12764 11 1PY 0.02805 0.10655 0.00219 0.03777 -0.01317 12 1PZ -0.00057 0.01497 0.00396 0.14882 -0.11352 13 4 C 1S 0.07832 0.31893 -0.02256 0.34702 -0.26131 14 1PX 0.00693 -0.04181 -0.00276 0.00626 -0.03272 15 1PY 0.01519 0.05629 0.01636 0.08245 -0.06029 16 1PZ -0.03269 -0.10650 0.01277 0.00631 -0.00108 17 5 H 1S 0.02534 0.09112 0.01099 0.14474 -0.11119 18 6 H 1S 0.02534 0.09112 -0.01099 0.14467 -0.11128 19 7 C 1S 0.29772 0.08223 0.15946 -0.34026 -0.26016 20 1PX 0.13708 -0.09791 0.12178 0.00280 -0.00102 21 1PY -0.07174 -0.01742 0.11267 0.07182 0.05842 22 1PZ 0.09574 -0.00356 0.07637 0.05883 0.00779 23 8 H 1S 0.07465 0.05557 0.06660 -0.15766 -0.09781 24 9 C 1S 0.29774 0.08224 -0.15945 -0.34033 -0.26023 25 1PX 0.13707 -0.09792 -0.12177 0.00287 -0.00096 26 1PY 0.07175 0.01741 0.11267 -0.07176 -0.05837 27 1PZ 0.09576 -0.00357 -0.07641 0.05882 0.00778 28 10 H 1S 0.07466 0.05559 -0.06660 -0.15772 -0.09786 29 11 H 1S 0.02763 0.10993 -0.02648 0.00891 -0.00940 30 12 H 1S 0.02763 0.10993 0.02649 0.00907 -0.00923 31 13 C 1S 0.05195 0.35854 -0.01636 -0.16221 0.36135 32 1PX 0.01962 0.06175 -0.00806 0.01083 -0.05270 33 1PY 0.00818 0.05600 0.01025 -0.02736 0.06895 34 1PZ 0.00953 0.05338 -0.00312 0.05522 -0.03082 35 14 H 1S 0.02106 0.13601 -0.00916 -0.09981 0.16257 36 15 H 1S 0.01688 0.13861 -0.00628 -0.06361 0.16934 37 16 C 1S 0.05195 0.35854 0.01636 -0.16196 0.36155 38 1PX 0.01963 0.06177 0.00807 0.01089 -0.05263 39 1PY -0.00819 -0.05603 0.01025 0.02747 -0.06881 40 1PZ 0.00952 0.05333 0.00312 0.05527 -0.03083 41 17 H 1S 0.02104 0.13599 0.00916 -0.09967 0.16270 42 18 H 1S 0.01688 0.13863 0.00628 -0.06348 0.16941 43 19 O 1S 0.46982 -0.14653 -0.62342 0.04745 0.07257 44 1PX -0.06624 -0.03276 0.06256 0.16036 0.15753 45 1PY 0.21022 -0.05234 -0.08798 0.04667 0.05141 46 1PZ -0.02418 -0.00929 0.02668 0.13820 0.10532 47 20 O 1S 0.46977 -0.14652 0.62344 0.04737 0.07248 48 1PX -0.06623 -0.03276 -0.06256 0.16033 0.15749 49 1PY -0.21022 0.05234 -0.08801 -0.04662 -0.05136 50 1PZ -0.02412 -0.00930 -0.02663 0.13819 0.10531 51 21 C 1S 0.32743 -0.12251 0.00003 0.32601 0.30474 52 1PX -0.15186 0.02440 -0.00001 0.02603 0.03259 53 1PY -0.00002 0.00001 0.24858 -0.00002 -0.00003 54 1PZ -0.11811 0.03799 -0.00003 0.03216 0.00047 55 22 H 1S 0.09841 -0.04771 0.00001 0.15061 0.14900 56 23 H 1S 0.10656 -0.03308 0.00001 0.16320 0.12525 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S -0.22647 -0.04015 -0.13046 -0.27368 -0.19914 2 1PX 0.03159 0.01985 0.01662 -0.02376 -0.07297 3 1PY -0.16129 0.00342 -0.08816 -0.18281 0.22226 4 1PZ 0.09485 -0.00558 0.01028 0.01481 -0.21603 5 2 C 1S -0.45038 -0.01729 -0.08672 -0.05587 0.36694 6 1PX 0.02343 0.03108 0.02984 -0.18353 0.01679 7 1PY -0.01794 -0.00425 0.00683 0.00340 0.13521 8 1PZ -0.01947 -0.02968 -0.10392 -0.23220 -0.02725 9 3 C 1S 0.45042 -0.01738 0.08674 0.05578 0.36694 10 1PX -0.02347 0.03105 -0.02985 0.18346 0.01679 11 1PY -0.01792 0.00425 0.00681 0.00333 -0.13521 12 1PZ 0.01946 -0.02974 0.10392 0.23227 -0.02722 13 4 C 1S 0.22652 -0.04025 0.13047 0.27366 -0.19908 14 1PX -0.03163 0.01984 -0.01666 0.02368 -0.07303 15 1PY -0.16125 -0.00336 -0.08815 -0.18280 -0.22224 16 1PZ -0.09487 -0.00556 -0.01030 -0.01483 -0.21608 17 5 H 1S -0.10203 -0.01391 -0.07694 -0.17635 -0.13890 18 6 H 1S 0.10206 -0.01397 0.07694 0.17633 -0.13885 19 7 C 1S -0.08343 0.24791 0.34476 -0.06157 -0.04211 20 1PX 0.05071 -0.12909 0.02469 -0.01348 -0.06121 21 1PY -0.05947 -0.21364 0.23461 -0.04151 0.08074 22 1PZ -0.00332 -0.09960 -0.04242 -0.01749 0.03662 23 8 H 1S -0.07489 0.10068 0.25991 -0.02601 0.01400 24 9 C 1S 0.08297 0.24789 -0.34476 0.06169 -0.04210 25 1PX -0.05075 -0.12911 -0.02469 0.01351 -0.06120 26 1PY -0.05956 0.21364 0.23464 -0.04141 -0.08075 27 1PZ 0.00333 -0.09963 0.04238 0.01746 0.03661 28 10 H 1S 0.07473 0.10066 -0.25993 0.02603 0.01403 29 11 H 1S 0.21565 -0.00749 0.02306 0.02648 0.25165 30 12 H 1S -0.21565 -0.00745 -0.02305 -0.02655 0.25166 31 13 C 1S 0.24946 -0.05794 0.00996 -0.35332 -0.14474 32 1PX 0.06393 0.03201 -0.00620 0.02910 0.16662 33 1PY -0.14715 -0.00950 -0.00650 0.19066 -0.15115 34 1PZ 0.05245 -0.01773 0.03331 0.03603 0.11404 35 14 H 1S 0.11796 -0.01041 -0.01813 -0.21518 -0.09227 36 15 H 1S 0.11730 -0.04283 0.01538 -0.19980 -0.09841 37 16 C 1S -0.24931 -0.05800 -0.00994 0.35336 -0.14467 38 1PX -0.06399 0.03200 0.00618 -0.02920 0.16665 39 1PY -0.14714 0.00949 -0.00652 0.19063 0.15113 40 1PZ -0.05250 -0.01770 -0.03331 -0.03589 0.11406 41 17 H 1S -0.11791 -0.01048 0.01812 0.21522 -0.09225 42 18 H 1S -0.11721 -0.04285 -0.01538 0.19981 -0.09834 43 19 O 1S -0.09223 -0.37002 0.11796 -0.03482 0.03685 44 1PX -0.05354 0.09857 0.30254 -0.08119 0.01435 45 1PY -0.02192 0.16920 0.06446 -0.01486 -0.03686 46 1PZ -0.02379 0.07999 0.23243 -0.04218 0.03673 47 20 O 1S 0.09229 -0.37007 -0.11795 0.03469 0.03685 48 1PX 0.05384 0.09854 -0.30256 0.08119 0.01435 49 1PY -0.02201 -0.16916 0.06440 -0.01493 0.03686 50 1PZ 0.02401 0.08000 -0.23241 0.04215 0.03674 51 21 C 1S 0.00030 0.44580 -0.00001 0.00004 0.03931 52 1PX 0.00004 0.09703 -0.00001 0.00002 0.02292 53 1PY 0.06679 -0.00002 -0.28201 0.06818 0.00001 54 1PZ 0.00000 0.08247 0.00004 -0.00002 0.01775 55 22 H 1S 0.00015 0.23735 -0.00001 0.00003 0.02863 56 23 H 1S 0.00013 0.23522 0.00000 0.00000 0.01922 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58367 1 1 C 1S 0.05634 -0.00355 -0.03829 -0.21857 -0.01563 2 1PX 0.08933 0.15550 -0.01927 -0.04431 -0.08017 3 1PY 0.03110 0.11675 -0.17272 -0.12279 0.05491 4 1PZ 0.16897 0.13714 -0.17111 -0.14089 -0.04040 5 2 C 1S -0.01953 0.00395 -0.05520 0.21934 -0.01716 6 1PX 0.04715 0.08967 0.03967 0.04701 -0.05503 7 1PY 0.14473 0.18809 -0.24645 0.16952 -0.00409 8 1PZ -0.05185 -0.04200 -0.07121 -0.13976 0.12701 9 3 C 1S -0.01961 0.00388 -0.05539 -0.21925 -0.01737 10 1PX 0.04719 0.08960 0.03976 -0.04685 -0.05533 11 1PY -0.14469 -0.18803 0.24663 0.16941 0.00430 12 1PZ -0.05182 -0.04192 -0.07101 0.13963 0.12720 13 4 C 1S 0.05641 -0.00345 -0.03807 0.21863 -0.01538 14 1PX 0.08935 0.15545 -0.01918 0.04439 -0.08019 15 1PY -0.03120 -0.11689 0.17264 -0.12283 -0.05501 16 1PZ 0.16899 0.13715 -0.17098 0.14094 -0.04024 17 5 H 1S 0.14202 0.14867 -0.16098 -0.23331 -0.03052 18 6 H 1S 0.14208 0.14875 -0.16079 0.23340 -0.03027 19 7 C 1S 0.06104 -0.01201 0.03061 0.04205 0.04342 20 1PX -0.09784 -0.01031 -0.16213 -0.12393 0.17859 21 1PY 0.25559 0.00601 0.10671 0.03063 0.14744 22 1PZ -0.21787 0.18947 0.04902 -0.05833 0.02742 23 8 H 1S 0.25943 -0.07173 0.07376 0.09659 0.02713 24 9 C 1S 0.06105 -0.01201 0.03057 -0.04220 0.04311 25 1PX -0.09784 -0.01030 -0.16207 0.12385 0.17910 26 1PY -0.25564 -0.00599 -0.10672 0.03095 -0.14722 27 1PZ -0.21786 0.18945 0.04906 0.05840 0.02785 28 10 H 1S 0.25946 -0.07170 0.07373 -0.09680 0.02654 29 11 H 1S 0.09546 0.13323 -0.17551 -0.23889 -0.02364 30 12 H 1S 0.09552 0.13333 -0.17529 0.23902 -0.02334 31 13 C 1S -0.00590 0.01755 -0.00514 0.17285 0.00376 32 1PX -0.00580 -0.06965 0.17203 -0.17809 -0.25776 33 1PY -0.06724 -0.07300 0.13838 -0.06649 0.01820 34 1PZ -0.14639 -0.15194 -0.00250 -0.06980 0.26323 35 14 H 1S 0.11122 0.11456 -0.02545 0.13311 -0.18416 36 15 H 1S -0.01652 0.03096 -0.13466 0.18340 0.21569 37 16 C 1S -0.00588 0.01752 -0.00527 -0.17284 0.00347 38 1PX -0.00582 -0.06962 0.17211 0.17858 -0.25736 39 1PY 0.06736 0.07310 -0.13840 -0.06655 -0.01857 40 1PZ -0.14632 -0.15192 -0.00251 0.06906 0.26324 41 17 H 1S 0.11120 0.11461 -0.02566 -0.13277 -0.18418 42 18 H 1S -0.01657 0.03083 -0.13471 -0.18377 0.21537 43 19 O 1S 0.14880 -0.06995 0.10820 0.02485 -0.07296 44 1PX 0.08789 -0.24897 -0.10161 -0.14116 -0.24253 45 1PY -0.26458 0.04488 -0.20139 -0.04028 -0.08588 46 1PZ -0.05532 0.19874 0.18915 -0.12621 -0.14542 47 20 O 1S 0.14881 -0.06997 0.10819 -0.02490 -0.07310 48 1PX 0.08783 -0.24893 -0.10150 0.14161 -0.24195 49 1PY 0.26457 -0.04485 0.20139 -0.04062 0.08563 50 1PZ -0.05540 0.19881 0.18917 0.12611 -0.14491 51 21 C 1S 0.09629 0.00948 0.03687 -0.00010 0.12409 52 1PX 0.26682 -0.28868 -0.05813 -0.00001 0.19081 53 1PY -0.00001 0.00006 0.00010 0.16694 0.00040 54 1PZ 0.09167 0.34003 0.35278 -0.00050 0.27746 55 22 H 1S 0.19934 -0.24034 -0.08237 0.00004 0.13920 56 23 H 1S 0.09467 0.25504 0.25137 -0.00038 0.23565 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55265 -0.52880 -0.50294 -0.49928 1 1 C 1S 0.09954 0.00563 0.00217 -0.02648 -0.04422 2 1PX 0.06435 0.04414 0.01809 0.14598 0.11379 3 1PY 0.05485 -0.05097 0.29073 0.02177 0.18217 4 1PZ 0.09882 -0.07276 -0.24675 0.25095 0.18407 5 2 C 1S -0.12086 0.01400 -0.01832 -0.07811 0.01481 6 1PX 0.05741 0.08516 0.27322 0.11087 -0.04609 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1PX 0.01518 -0.01317 0.01749 0.05064 -0.01333 15 1PY 0.09006 0.00985 0.54197 0.06096 0.00711 16 1PZ -0.09894 0.00519 0.14899 0.15252 -0.01465 17 5 H 1S -0.09746 0.01106 -0.07499 -0.03033 0.02026 18 6 H 1S 0.09747 0.01096 0.07505 -0.03013 0.02025 19 7 C 1S 0.02087 -0.00671 0.01454 -0.02868 -0.00122 20 1PX -0.03497 0.05094 0.00071 0.00132 -0.00076 21 1PY -0.03478 -0.00071 0.02679 -0.02701 -0.00132 22 1PZ 0.00115 0.04674 -0.00864 -0.00788 -0.01517 23 8 H 1S -0.00717 0.05448 -0.03287 0.02261 -0.00865 24 9 C 1S -0.02085 -0.00668 -0.01455 -0.02867 -0.00125 25 1PX 0.03495 0.05094 -0.00063 0.00143 -0.00071 26 1PY -0.03479 0.00069 0.02679 0.02713 0.00128 27 1PZ -0.00115 0.04674 0.00873 -0.00781 -0.01513 28 10 H 1S 0.00715 0.05443 0.03296 0.02272 -0.00861 29 11 H 1S -0.02403 0.00781 0.19554 0.03525 0.00920 30 12 H 1S 0.02402 0.00809 -0.19554 0.03507 0.00918 31 13 C 1S -0.26437 -0.00533 -0.05437 -0.06062 -0.00127 32 1PX -0.36301 -0.01982 0.01200 -0.24698 -0.00219 33 1PY -0.11463 0.00252 -0.13149 0.03066 -0.00037 34 1PZ -0.23793 0.03896 0.08889 0.30894 0.01226 35 14 H 1S -0.03548 0.04545 0.08699 0.38984 0.01291 36 15 H 1S -0.08168 -0.03094 -0.03091 -0.31007 -0.00604 37 16 C 1S 0.26441 -0.00536 0.05441 -0.06021 -0.00126 38 1PX 0.36349 -0.01970 -0.01174 -0.24635 -0.00217 39 1PY -0.11471 -0.00237 -0.13139 -0.03121 0.00035 40 1PZ 0.23724 0.03913 -0.08923 0.30917 0.01227 41 17 H 1S 0.03503 0.04557 -0.08732 0.38965 0.01290 42 18 H 1S 0.08209 -0.03097 0.03127 -0.31001 -0.00604 43 19 O 1S -0.00346 -0.03168 0.00008 0.00484 -0.00083 44 1PX 0.00853 0.06209 -0.00974 -0.01911 -0.05400 45 1PY 0.00259 -0.00943 -0.00290 -0.00330 -0.00106 46 1PZ 0.01473 0.03790 -0.00728 -0.01102 0.05935 47 20 O 1S 0.00346 -0.03167 -0.00013 0.00486 -0.00083 48 1PX -0.00853 0.06207 0.00985 -0.01913 -0.05404 49 1PY 0.00258 0.00944 -0.00288 0.00327 0.00108 50 1PZ -0.01474 0.03789 0.00734 -0.01104 0.05933 51 21 C 1S 0.00001 -0.50233 -0.00038 0.06038 -0.03903 52 1PX 0.00001 -0.32957 -0.00027 0.02071 0.40807 53 1PY 0.01555 -0.00001 -0.01343 0.00000 -0.00003 54 1PZ 0.00001 -0.20635 -0.00014 0.02597 -0.53190 55 22 H 1S -0.00001 0.56722 0.00045 -0.04900 -0.46777 56 23 H 1S -0.00002 0.48363 0.00035 -0.06122 0.56003 46 47 48 49 50 V V V V V Eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21799 1 1 C 1S -0.14070 -0.05434 -0.01986 -0.25229 -0.14874 2 1PX 0.15552 0.01388 -0.01507 0.00729 -0.04171 3 1PY -0.09678 -0.02475 0.07277 0.08700 -0.08130 4 1PZ 0.34751 0.05021 -0.00754 0.10952 -0.09700 5 2 C 1S 0.31190 0.02406 -0.00992 0.18415 -0.16883 6 1PX 0.00158 -0.01489 0.00126 0.07842 -0.06463 7 1PY -0.18280 -0.11979 -0.00047 -0.00103 -0.27500 8 1PZ 0.23124 0.02683 -0.04111 0.06897 0.05444 9 3 C 1S 0.31185 0.02396 0.00977 -0.18455 -0.16626 10 1PX 0.00167 -0.01484 -0.00137 -0.07855 -0.06413 11 1PY 0.18280 0.11981 0.00024 -0.00057 0.27498 12 1PZ 0.23140 0.02660 0.04114 -0.06896 0.05599 13 4 C 1S -0.14068 -0.05447 0.01954 0.25212 -0.15172 14 1PX 0.15555 0.01381 0.01505 -0.00736 -0.04145 15 1PY 0.09678 0.02425 0.07289 0.08710 0.08143 16 1PZ 0.34761 0.05015 0.00759 -0.10975 -0.09578 17 5 H 1S -0.18090 0.01235 -0.00924 0.08170 0.23691 18 6 H 1S -0.18091 0.01229 0.00955 -0.08130 0.23840 19 7 C 1S 0.06859 -0.28732 -0.10740 0.02814 0.08294 20 1PX 0.00145 0.06243 0.11942 -0.01808 -0.01295 21 1PY 0.06506 -0.26280 -0.34079 0.07818 0.08415 22 1PZ -0.05043 0.17251 0.28558 -0.09622 -0.04711 23 8 H 1S -0.11074 0.47744 0.46844 -0.13045 -0.14727 24 9 C 1S 0.06861 -0.28783 0.10571 -0.02800 0.08274 25 1PX 0.00133 0.06319 -0.11907 0.01805 -0.01270 26 1PY -0.06534 0.26492 -0.33929 0.07806 -0.08381 27 1PZ -0.05058 0.17405 -0.28449 0.09611 -0.04687 28 10 H 1S -0.11102 0.48012 -0.46562 0.13021 -0.14670 29 11 H 1S -0.04452 0.08727 0.01013 0.14801 0.38055 30 12 H 1S -0.04462 0.08730 -0.00938 -0.14730 0.38250 31 13 C 1S -0.06470 -0.10295 0.05627 0.07708 -0.17754 32 1PX 0.03241 0.05420 0.05795 0.19838 0.10759 33 1PY 0.03042 0.04891 -0.01389 -0.02263 0.07134 34 1PZ -0.19371 -0.05570 -0.12613 -0.30427 0.01452 35 14 H 1S -0.11471 0.00163 -0.13993 -0.35357 0.13551 36 15 H 1S 0.15593 0.14831 0.05157 0.21469 0.20299 37 16 C 1S -0.06477 -0.10255 -0.05685 -0.07722 -0.17618 38 1PX 0.03204 0.05438 -0.05763 -0.19810 0.10647 39 1PY -0.03038 -0.04877 -0.01426 -0.02294 -0.07120 40 1PZ -0.19359 -0.05649 0.12604 0.30443 0.01556 41 17 H 1S -0.11447 0.00085 0.14014 0.35372 0.13562 42 18 H 1S 0.15577 0.14844 -0.05088 -0.21459 0.20071 43 19 O 1S -0.00105 -0.00328 0.02486 -0.00694 -0.00072 44 1PX 0.01358 -0.06043 -0.00404 0.00709 0.02361 45 1PY 0.00963 -0.04953 0.05633 -0.01275 0.01496 46 1PZ 0.02198 -0.05393 0.02766 -0.00864 0.01384 47 20 O 1S -0.00107 -0.00314 -0.02488 0.00694 -0.00069 48 1PX 0.01359 -0.06047 0.00368 -0.00705 0.02364 49 1PY -0.00958 0.04916 0.05660 -0.01278 -0.01502 50 1PZ 0.02197 -0.05379 -0.02800 0.00866 0.01385 51 21 C 1S -0.03177 0.07609 0.00023 -0.00001 -0.01210 52 1PX 0.00824 -0.01284 -0.00003 -0.00001 0.00096 53 1PY 0.00002 -0.00019 0.06355 -0.01200 -0.00004 54 1PZ -0.01523 -0.03000 -0.00009 0.00004 0.02883 55 22 H 1S 0.00809 -0.04005 -0.00013 0.00002 0.01182 56 23 H 1S 0.03521 -0.02378 -0.00008 -0.00003 -0.02316 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.30138 0.02692 -0.21100 -0.27885 -0.31054 2 1PX 0.02898 0.02401 -0.00493 -0.08588 -0.08611 3 1PY -0.04608 0.04488 0.02855 0.18325 -0.25026 4 1PZ 0.12356 0.06967 0.07193 -0.17022 -0.10009 5 2 C 1S 0.28242 -0.16825 0.06231 -0.20140 0.11946 6 1PX 0.03009 0.03755 0.07970 -0.03116 0.11792 7 1PY 0.01388 -0.23356 -0.07742 -0.28184 0.07685 8 1PZ 0.17216 0.07471 0.13980 0.02044 0.18157 9 3 C 1S -0.28380 -0.16809 -0.06250 0.20133 0.11945 10 1PX -0.03056 0.03771 -0.07968 0.03099 0.11793 11 1PY 0.01629 0.23363 -0.07716 -0.28170 -0.07736 12 1PZ -0.17164 0.07498 -0.13979 -0.02052 0.18149 13 4 C 1S 0.30011 0.02657 0.21108 0.27892 -0.31039 14 1PX -0.02931 0.02401 0.00496 0.08598 -0.08623 15 1PY -0.04536 -0.04495 0.02848 0.18312 0.25069 16 1PZ -0.12429 0.06980 -0.07187 0.17031 -0.10043 17 5 H 1S 0.16491 -0.10104 0.09616 0.25886 0.41079 18 6 H 1S -0.16299 -0.10089 -0.09630 -0.25897 0.41116 19 7 C 1S -0.02057 -0.01835 -0.02270 0.00305 -0.01987 20 1PX 0.02965 -0.00659 0.00787 -0.01242 -0.00023 21 1PY -0.04264 -0.01625 -0.03870 0.02331 -0.01860 22 1PZ 0.03055 0.00897 0.02843 -0.00086 0.00407 23 8 H 1S 0.06984 0.03479 0.07018 -0.02588 0.03602 24 9 C 1S 0.02122 -0.01837 0.02274 -0.00305 -0.01987 25 1PX -0.02976 -0.00657 -0.00787 0.01242 -0.00022 26 1PY -0.04332 0.01632 -0.03875 0.02332 0.01865 27 1PZ -0.03092 0.00900 -0.02844 0.00086 0.00409 28 10 H 1S -0.07102 0.03490 -0.07026 0.02589 0.03606 29 11 H 1S 0.22047 0.32320 -0.02734 -0.35922 -0.14072 30 12 H 1S -0.21725 0.32324 0.02765 0.35939 -0.14037 31 13 C 1S 0.14327 0.29022 -0.35719 0.11018 0.16060 32 1PX -0.17231 -0.11047 0.17335 -0.06852 -0.01488 33 1PY -0.01867 -0.18695 0.07759 0.07527 -0.09214 34 1PZ 0.20594 -0.07634 0.12898 -0.01672 -0.03440 35 14 H 1S 0.08234 -0.27176 0.32649 -0.05112 -0.13118 36 15 H 1S -0.30961 -0.27293 0.32948 -0.08909 -0.10982 37 16 C 1S -0.14471 0.28994 0.35747 -0.11030 0.16049 38 1PX 0.17310 -0.11034 -0.17352 0.06856 -0.01496 39 1PY -0.01905 0.18692 0.07784 0.07521 0.09223 40 1PZ -0.20601 -0.07609 -0.12894 0.01671 -0.03444 41 17 H 1S -0.08128 -0.27160 -0.32683 0.05119 -0.13123 42 18 H 1S 0.31132 -0.27257 -0.32969 0.08921 -0.10976 43 19 O 1S 0.00404 0.00142 0.00121 -0.00010 0.00158 44 1PX 0.00117 -0.00411 0.00379 -0.00609 -0.00542 45 1PY 0.00848 0.00188 0.00330 -0.00526 -0.00099 46 1PZ 0.00073 -0.00572 0.00626 0.00134 -0.00657 47 20 O 1S -0.00405 0.00142 -0.00121 0.00010 0.00158 48 1PX -0.00098 -0.00410 -0.00378 0.00609 -0.00542 49 1PY 0.00836 -0.00190 0.00329 -0.00526 0.00099 50 1PZ -0.00062 -0.00572 -0.00625 -0.00135 -0.00656 51 21 C 1S -0.00004 -0.00031 -0.00001 0.00000 0.01391 52 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 53 1PY 0.00870 -0.00001 0.00803 -0.00699 0.00000 54 1PZ 0.00012 -0.00203 0.00000 0.00001 0.01400 55 22 H 1S 0.00005 -0.00031 0.00000 0.00000 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48 1PX 0.00000 0.00000 1.45284 49 1PY 0.00000 0.00000 0.00000 1.40152 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71429 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 1.12671 52 1PX 0.00000 0.96822 53 1PY 0.00000 0.00000 0.68783 54 1PZ 0.00000 0.00000 0.00000 1.00380 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87190 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87367 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05087 3 1PY 1.00039 4 1PZ 1.01975 5 2 C 1S 1.12078 6 1PX 0.95944 7 1PY 1.04872 8 1PZ 0.96764 9 3 C 1S 1.12079 10 1PX 0.95951 11 1PY 1.04873 12 1PZ 0.96769 13 4 C 1S 1.10352 14 1PX 1.05077 15 1PY 1.00039 16 1PZ 1.01972 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 C 1S 1.12966 20 1PX 0.88924 21 1PY 0.97597 22 1PZ 0.99902 23 8 H 1S 0.82534 24 9 C 1S 1.12965 25 1PX 0.88921 26 1PY 0.97602 27 1PZ 0.99897 28 10 H 1S 0.82533 29 11 H 1S 0.86794 30 12 H 1S 0.86794 31 13 C 1S 1.08631 32 1PX 1.07752 33 1PY 1.00092 34 1PZ 1.09978 35 14 H 1S 0.87074 36 15 H 1S 0.85783 37 16 C 1S 1.08631 38 1PX 1.07747 39 1PY 1.00094 40 1PZ 1.09984 41 17 H 1S 0.87073 42 18 H 1S 0.85782 43 19 O 1S 1.85724 44 1PX 1.45289 45 1PY 1.40149 46 1PZ 1.71424 47 20 O 1S 1.85724 48 1PX 1.45284 49 1PY 1.40152 50 1PZ 1.71429 51 21 C 1S 1.12671 52 1PX 0.96822 53 1PY 0.68783 54 1PZ 1.00380 55 22 H 1S 0.87190 56 23 H 1S 0.87367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174533 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096584 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096715 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174404 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856685 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856692 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825336 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993847 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825329 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264533 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870737 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857831 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264567 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870731 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857817 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425864 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425892 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786559 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.174533 2 C -0.096584 3 C -0.096715 4 C -0.174404 5 H 0.143315 6 H 0.143308 7 C 0.006112 8 H 0.174664 9 C 0.006153 10 H 0.174671 11 H 0.132060 12 H 0.132062 13 C -0.264533 14 H 0.129263 15 H 0.142169 16 C -0.264567 17 H 0.129269 18 H 0.142183 19 O -0.425864 20 O -0.425892 21 C 0.213441 22 H 0.128095 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031218 2 C 0.035478 3 C 0.035344 4 C -0.031096 7 C 0.180776 9 C 0.180824 13 C 0.006898 16 C 0.006885 19 O -0.425864 20 O -0.425892 21 C 0.467865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= -0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821406323005D+02 E-N=-6.880740047191D+02 KE=-3.752888372917D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165559 -1.023683 2 O -1.086764 -1.118410 3 O -1.057412 -0.868339 4 O -0.964275 -0.969553 5 O -0.953675 -0.967535 6 O -0.944920 -0.984037 7 O -0.867811 -0.803181 8 O -0.801062 -0.735980 9 O -0.787715 -0.817666 10 O -0.765498 -0.794923 11 O -0.658260 -0.633334 12 O -0.634241 -0.606786 13 O -0.621549 -0.602748 14 O -0.602474 -0.640980 15 O -0.583666 -0.555592 16 O -0.567800 -0.543441 17 O -0.552645 -0.507341 18 O -0.528802 -0.499506 19 O -0.502938 -0.527599 20 O -0.499279 -0.493938 21 O -0.493850 -0.487863 22 O -0.486208 -0.342741 23 O -0.463792 -0.415812 24 O -0.461714 -0.470795 25 O -0.443935 -0.403941 26 O -0.429387 -0.448087 27 O -0.423912 -0.445383 28 O -0.388791 -0.382063 29 O -0.308447 -0.370859 30 O -0.298958 -0.302323 31 V 0.016331 -0.300424 32 V 0.017871 -0.285192 33 V 0.061146 -0.190744 34 V 0.083466 -0.151132 35 V 0.089341 -0.257397 36 V 0.113458 -0.133736 37 V 0.143968 -0.214545 38 V 0.148817 -0.227471 39 V 0.162434 -0.159717 40 V 0.168113 -0.154225 41 V 0.173746 -0.219013 42 V 0.184889 -0.270749 43 V 0.185580 -0.196648 44 V 0.188634 -0.267246 45 V 0.192295 -0.245693 46 V 0.199770 -0.225997 47 V 0.207498 -0.259818 48 V 0.208365 -0.240237 49 V 0.212165 -0.257044 50 V 0.217986 -0.270277 51 V 0.219143 -0.261651 52 V 0.227085 -0.263244 53 V 0.230034 -0.261825 54 V 0.236029 -0.243498 55 V 0.239534 -0.246721 56 V 0.241073 -0.215532 Total kinetic energy from orbitals=-3.752888372917D+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,-0.580991944,0. 6642220295,1.4764698891|C,-0.9652823478,1.3612724621,0.338976863|C,-1. 0106158043,-1.3502434747,0.2496060385|C,-0.6045614547,-0.7427947174,1. 4300919805|H,-0.1065960387,1.1745992953,2.3094682756|H,-0.1484463735,- 1.3224767286,2.2271872932|C,0.6311064599,0.7191926747,-0.9368321376|H, 0.312797089,1.4626854005,-1.6423439512|C,0.6080087949,-0.679191487,-0. 9827312819|H,0.2659049853,-1.3640365022,-1.7349198597|H,-0.874658122,- 2.4220886112,0.111491627|H,-0.7933424013,2.4347158932,0.2714667364|C,- 2.0947496772,-0.7186116247,-0.5906955972|H,-2.0427734795,-1.0707043419 ,-1.6375439779|H,-3.0726184331,-1.0810646834,-0.2068125361|C,-2.069315 8317,0.8228907831,-0.5394687495|H,-2.0054421658,1.2418211763,-1.560712 4672|H,-3.0348251513,1.191039204,-0.1305126604|O,1.7298000477,-1.18533 18788,-0.291645698|O,1.7684154546,1.141608927,-0.2154872953|C,2.406179 1554,-0.0513684792,0.3150287483|H,3.4501918452,-0.0576494718,-0.022223 8367|H,2.2444093928,-0.0842268447,1.4004055972||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0061537|RMSD=9.700e-009|RMSF=8.240e-006|Dipole=-0.4 550455,0.0180327,-0.3204063|PG=C01 [X(C9H12O2)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:51:51 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\endo\xlt15endots_pm62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.580991944,0.6642220295,1.4764698891 C,0,-0.9652823478,1.3612724621,0.338976863 C,0,-1.0106158043,-1.3502434747,0.2496060385 C,0,-0.6045614547,-0.7427947174,1.4300919805 H,0,-0.1065960387,1.1745992953,2.3094682756 H,0,-0.1484463735,-1.3224767286,2.2271872932 C,0,0.6311064599,0.7191926747,-0.9368321376 H,0,0.312797089,1.4626854005,-1.6423439512 C,0,0.6080087949,-0.679191487,-0.9827312819 H,0,0.2659049853,-1.3640365022,-1.7349198597 H,0,-0.874658122,-2.4220886112,0.111491627 H,0,-0.7933424013,2.4347158932,0.2714667364 C,0,-2.0947496772,-0.7186116247,-0.5906955972 H,0,-2.0427734795,-1.0707043419,-1.6375439779 H,0,-3.0726184331,-1.0810646834,-0.2068125361 C,0,-2.0693158317,0.8228907831,-0.5394687495 H,0,-2.0054421658,1.2418211763,-1.5607124672 H,0,-3.0348251513,1.191039204,-0.1305126604 O,0,1.7298000477,-1.1853318788,-0.291645698 O,0,1.7684154546,1.141608927,-0.2154872953 C,0,2.4061791554,-0.0513684792,0.3150287483 H,0,3.4501918452,-0.0576494718,-0.0222238367 H,0,2.2444093928,-0.0842268447,1.4004055972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1421 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3302 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R17 R(9,19) 1.4115 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3293 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0418 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8907 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1465 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5392 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1254 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9987 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0969 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2513 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5126 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5329 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.124 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0078 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1057 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2396 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5088 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.044 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1455 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8892 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8704 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8654 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 101.9119 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.746 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.5682 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2163 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 101.9101 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.8574 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 87.8474 calculate D2E/DX2 analytically ! ! A28 A(3,9,19) 101.9191 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 131.7539 calculate D2E/DX2 analytically ! ! A30 A(7,9,19) 109.2187 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 111.5726 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 101.9045 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 111.0939 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 107.643 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.8094 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.3407 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.419 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.2061 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 97.2543 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.8082 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 111.0986 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 107.6385 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.4206 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.2048 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.3413 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 97.2237 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 107.1297 calculate D2E/DX2 analytically ! ! A48 A(7,20,21) 107.1299 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.4972 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.0671 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.7125 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.0667 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.7144 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 116.3554 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.102 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0512 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4431 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.93 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0193 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5249 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0038 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1186 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1128 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0019 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2813 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.242 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -57.682 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2625 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2608 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 64.3368 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4783 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9984 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -178.9224 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7501 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3582 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.7914 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.091 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.5171 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3674 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6623 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0542 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7961 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1012 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9289 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0564 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0263 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4285 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5414 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2717 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.2544 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 57.6551 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2896 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2365 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -64.3627 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9743 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4995 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 178.9012 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.2924 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8578 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6892 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4639 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3136 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1394 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1106 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7391 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.7139 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -42.0364 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 70.1907 calculate D2E/DX2 analytically ! ! D55 D(20,7,8,17) -144.0066 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) 0.0176 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 103.591 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,19) -109.9873 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -103.5926 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) -0.0192 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,19) 146.4025 calculate D2E/DX2 analytically ! ! D62 D(20,7,9,3) 110.017 calculate D2E/DX2 analytically ! ! D63 D(20,7,9,10) -146.4097 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,19) 0.0121 calculate D2E/DX2 analytically ! ! D65 D(2,7,20,21) 108.387 calculate D2E/DX2 analytically ! ! D66 D(8,7,20,21) -159.1745 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,21) -5.5394 calculate D2E/DX2 analytically ! ! D68 D(7,8,17,16) 25.1806 calculate D2E/DX2 analytically ! ! D69 D(3,9,10,14) 42.0769 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,14) -70.1198 calculate D2E/DX2 analytically ! ! D71 D(19,9,10,14) 144.046 calculate D2E/DX2 analytically ! ! D72 D(3,9,19,21) -108.4015 calculate D2E/DX2 analytically ! ! D73 D(7,9,19,21) 5.5201 calculate D2E/DX2 analytically ! ! D74 D(10,9,19,21) 159.1812 calculate D2E/DX2 analytically ! ! D75 D(9,10,14,13) -25.2635 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,10) -31.8196 calculate D2E/DX2 analytically ! ! D77 D(15,13,14,10) -148.0944 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,10) 94.1228 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) 0.039 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 125.017 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -119.6022 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.9324 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) 0.0455 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.4264 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 119.6876 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.3344 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) 0.0464 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 31.8693 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -94.0762 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 148.1415 calculate D2E/DX2 analytically ! ! D91 D(9,19,21,20) -8.7436 calculate D2E/DX2 analytically ! ! D92 D(9,19,21,22) -124.6451 calculate D2E/DX2 analytically ! ! D93 D(9,19,21,23) 108.2325 calculate D2E/DX2 analytically ! ! D94 D(7,20,21,19) 8.7508 calculate D2E/DX2 analytically ! ! D95 D(7,20,21,22) 124.6526 calculate D2E/DX2 analytically ! ! D96 D(7,20,21,23) -108.2241 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 -0.580992 0.664222 1.476470 2 6 0 -0.965282 1.361272 0.338977 3 6 0 -1.010616 -1.350243 0.249606 4 6 0 -0.604561 -0.742795 1.430092 5 1 0 -0.106596 1.174599 2.309468 6 1 0 -0.148446 -1.322477 2.227187 7 6 0 0.631106 0.719193 -0.936832 8 1 0 0.312797 1.462685 -1.642344 9 6 0 0.608009 -0.679191 -0.982731 10 1 0 0.265905 -1.364037 -1.734920 11 1 0 -0.874658 -2.422089 0.111492 12 1 0 -0.793342 2.434716 0.271467 13 6 0 -2.094750 -0.718612 -0.590696 14 1 0 -2.042773 -1.070704 -1.637544 15 1 0 -3.072618 -1.081065 -0.206813 16 6 0 -2.069316 0.822891 -0.539469 17 1 0 -2.005442 1.241821 -1.560712 18 1 0 -3.034825 1.191039 -0.130513 19 8 0 1.729800 -1.185332 -0.291646 20 8 0 1.768415 1.141609 -0.215487 21 6 0 2.406179 -0.051368 0.315029 22 1 0 3.450192 -0.057649 -0.022224 23 1 0 2.244409 -0.084227 1.400406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388326 0.000000 3 C 2.397466 2.713367 0.000000 4 C 1.407978 2.397447 1.388316 0.000000 5 H 1.086012 2.157551 3.381585 2.167411 0.000000 6 H 2.167405 3.381578 2.157530 1.086017 2.498782 7 C 2.701154 2.142058 2.895765 3.044111 3.360069 8 H 3.341168 2.359958 3.639157 3.891729 3.984433 9 C 3.044036 2.895799 2.142175 2.701127 3.845228 10 H 3.891541 3.639255 2.359669 3.340801 4.789625 11 H 3.387435 3.791277 1.089225 2.152135 4.284529 12 H 2.152156 1.089221 3.791253 3.387421 2.492582 13 C 2.911506 2.542814 1.510103 2.510942 3.993489 14 H 3.852773 3.313930 2.169061 3.403876 4.936505 15 H 3.476732 3.271660 2.128997 2.980803 4.496329 16 C 2.510835 1.510103 2.542833 2.911365 3.477414 17 H 3.403991 2.169106 3.314473 3.853061 4.311431 18 H 2.980139 2.128945 3.271090 3.475828 3.811601 19 O 3.447730 3.761163 2.798219 2.934189 3.963259 20 O 2.934337 2.797997 3.761470 3.448177 3.145180 21 C 3.283932 3.655527 3.655933 3.284204 3.434360 22 H 4.360920 4.651905 4.652257 4.361155 4.427862 23 H 2.923842 3.676713 3.677272 2.924248 2.817493 6 7 8 9 10 6 H 0.000000 7 C 3.845404 0.000000 8 H 4.789900 1.073242 0.000000 9 C 3.360003 1.399328 2.260503 0.000000 10 H 3.983931 2.260566 2.828626 1.073236 0.000000 11 H 2.492528 3.637851 4.424642 2.536398 2.414455 12 H 4.284534 2.536151 2.414759 3.637749 4.424716 13 C 3.477530 3.101191 3.414718 2.731327 2.701576 14 H 4.311382 3.293078 3.459306 2.758389 2.329275 15 H 3.812272 4.182276 4.471292 3.782931 3.682516 16 C 3.993335 2.731471 2.701876 3.101741 3.415408 17 H 4.936825 2.759304 2.330167 3.294613 3.461193 18 H 4.495297 3.783100 3.683205 4.182616 4.471840 19 O 3.145018 2.291420 3.293065 1.411451 2.063484 20 O 3.963929 1.411469 2.063452 2.291402 3.293095 21 C 3.434848 2.304735 3.241283 2.304725 3.241321 22 H 4.428299 3.063859 3.844405 3.063804 3.844432 23 H 2.818260 2.951425 3.922039 2.951463 3.922073 11 12 13 14 15 11 H 0.000000 12 H 4.860119 0.000000 13 C 2.209870 3.518588 0.000000 14 H 2.499972 4.182508 1.105695 0.000000 15 H 2.594358 4.217175 1.111290 1.762861 0.000000 16 C 3.518643 2.209911 1.542563 2.189104 2.177687 17 H 4.183201 2.499813 2.189111 2.314103 2.892699 18 H 4.216584 2.594718 2.177677 2.893232 2.273699 19 O 2.911235 4.448381 3.864510 4.007105 4.804299 20 O 4.448898 2.910645 4.304096 4.630522 5.326909 21 C 4.052855 4.052092 4.639387 4.964349 5.599091 22 H 4.930799 4.930083 5.613057 5.814483 6.605188 23 H 4.105542 4.104572 4.816143 5.346233 5.643370 16 17 18 19 20 16 C 0.000000 17 H 1.105677 0.000000 18 H 1.111300 1.762861 0.000000 19 O 4.304376 4.631807 5.326796 0.000000 20 O 3.864547 4.007702 4.804246 2.328507 0.000000 21 C 4.639456 4.965194 5.598805 1.453071 1.453061 22 H 5.613186 5.815455 6.605028 2.074609 2.074595 23 H 4.816036 5.346762 5.642724 2.083337 2.083351 21 22 23 21 C 0.000000 22 H 1.097151 0.000000 23 H 1.097858 1.865072 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 -0.600254 0.703783 1.452576 2 6 0 -0.990394 1.356653 0.291111 3 6 0 -0.990731 -1.356715 0.290802 4 6 0 -0.600475 -0.704195 1.452413 5 1 0 -0.138376 1.249025 2.270380 6 1 0 -0.138789 -1.249757 2.270118 7 6 0 0.622533 0.699602 -0.955952 8 1 0 0.295495 1.414155 -1.686916 9 6 0 0.622640 -0.699726 -0.955919 10 1 0 0.295507 -1.414471 -1.686644 11 1 0 -0.836508 -2.430114 0.188617 12 1 0 -0.835787 2.430005 0.189066 13 6 0 -2.080986 -0.771070 -0.574517 14 1 0 -2.018127 -1.156424 -1.608979 15 1 0 -3.054628 -1.136893 -0.183158 16 6 0 -2.081134 0.771493 -0.573923 17 1 0 -2.019173 1.157678 -1.608111 18 1 0 -3.054546 1.136806 -0.181490 19 8 0 1.749212 -1.164238 -0.243699 20 8 0 1.749216 1.164269 -0.243972 21 6 0 2.403901 0.000088 0.328265 22 1 0 3.449508 0.000054 -0.004070 23 1 0 2.237401 0.000196 1.413424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533309 1.0814268 0.9942911 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134315166500 1.329957904955 2.744970825866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.871572485994 2.563701765454 0.550119482203 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 -1.872210645743 -2.563818851815 0.549536383557 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 -1.134732807846 -1.330735207599 2.744662172890 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.261492892279 2.360314466239 4.290396894807 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 -0.262273640380 -2.361698633661 4.289900552132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.176416795132 1.322055868838 -1.806487118450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.558404008483 2.672366435050 -3.187808876099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 1.176618225129 -1.322290573651 -1.806424380561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.558427584937 -2.672962291694 -3.187295499381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.580771595067 -4.592249140603 0.356434537355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.579409379957 4.592044132160 0.357283794365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -3.932493869258 -1.457110761083 -1.085678890288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.813707060400 -2.185325429195 -3.040529906308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.772410192405 -2.148415596267 -0.346119385922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -3.932774173535 1.457910705142 -1.084558149436 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -3.815684196081 2.187694029344 -3.038888958634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.772254459172 2.148251219835 -0.342965633741 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 3.305531772223 -2.200090223324 -0.460524949645 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 3.305539468912 2.200150241208 -0.461041007187 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 4.542714194524 0.000167082755 0.620330911238 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 6.518625633925 0.000102031409 -0.007691434389 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 4.228075863864 0.000371036332 2.670984148355 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 382.1406323005 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\endo\xlt15endots_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) = -0.615374728761E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=4.58D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.22D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=2.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55265 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46171 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.07832 0.31892 0.02255 0.34718 -0.26111 2 1PX 0.00693 -0.04183 0.00276 0.00621 -0.03272 3 1PY -0.01518 -0.05626 0.01637 -0.08234 0.06045 4 1PZ -0.03269 -0.10652 -0.01277 0.00622 -0.00115 5 2 C 1S 0.07846 0.34278 0.04739 0.07209 -0.02291 6 1PX 0.01941 -0.03427 0.01568 0.03911 -0.12767 7 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01324 8 1PZ -0.00057 0.01497 -0.00397 0.14880 -0.11347 9 3 C 1S 0.07846 0.34278 -0.04738 0.07175 -0.02328 10 1PX 0.01942 -0.03422 -0.01568 0.03914 -0.12764 11 1PY 0.02805 0.10655 0.00219 0.03777 -0.01317 12 1PZ -0.00057 0.01497 0.00396 0.14882 -0.11352 13 4 C 1S 0.07832 0.31893 -0.02256 0.34702 -0.26131 14 1PX 0.00693 -0.04181 -0.00276 0.00626 -0.03272 15 1PY 0.01519 0.05629 0.01636 0.08245 -0.06029 16 1PZ -0.03269 -0.10650 0.01277 0.00631 -0.00108 17 5 H 1S 0.02534 0.09112 0.01099 0.14474 -0.11119 18 6 H 1S 0.02534 0.09112 -0.01099 0.14467 -0.11128 19 7 C 1S 0.29772 0.08223 0.15946 -0.34026 -0.26016 20 1PX 0.13708 -0.09791 0.12178 0.00280 -0.00102 21 1PY -0.07174 -0.01742 0.11267 0.07182 0.05842 22 1PZ 0.09574 -0.00356 0.07637 0.05883 0.00779 23 8 H 1S 0.07465 0.05557 0.06660 -0.15766 -0.09781 24 9 C 1S 0.29774 0.08224 -0.15945 -0.34033 -0.26023 25 1PX 0.13707 -0.09792 -0.12177 0.00287 -0.00096 26 1PY 0.07175 0.01741 0.11267 -0.07176 -0.05837 27 1PZ 0.09576 -0.00357 -0.07641 0.05882 0.00778 28 10 H 1S 0.07466 0.05559 -0.06660 -0.15772 -0.09786 29 11 H 1S 0.02763 0.10993 -0.02648 0.00891 -0.00940 30 12 H 1S 0.02763 0.10993 0.02649 0.00907 -0.00923 31 13 C 1S 0.05195 0.35854 -0.01636 -0.16221 0.36135 32 1PX 0.01962 0.06175 -0.00806 0.01083 -0.05270 33 1PY 0.00818 0.05600 0.01025 -0.02736 0.06895 34 1PZ 0.00953 0.05338 -0.00312 0.05522 -0.03082 35 14 H 1S 0.02106 0.13601 -0.00916 -0.09981 0.16257 36 15 H 1S 0.01688 0.13861 -0.00628 -0.06361 0.16934 37 16 C 1S 0.05195 0.35854 0.01636 -0.16196 0.36155 38 1PX 0.01963 0.06177 0.00807 0.01089 -0.05263 39 1PY -0.00819 -0.05603 0.01025 0.02747 -0.06881 40 1PZ 0.00952 0.05333 0.00312 0.05527 -0.03083 41 17 H 1S 0.02104 0.13599 0.00916 -0.09967 0.16270 42 18 H 1S 0.01688 0.13863 0.00628 -0.06348 0.16941 43 19 O 1S 0.46982 -0.14653 -0.62342 0.04745 0.07257 44 1PX -0.06624 -0.03276 0.06256 0.16036 0.15753 45 1PY 0.21022 -0.05234 -0.08798 0.04667 0.05141 46 1PZ -0.02418 -0.00929 0.02668 0.13820 0.10532 47 20 O 1S 0.46977 -0.14652 0.62344 0.04737 0.07248 48 1PX -0.06623 -0.03276 -0.06256 0.16033 0.15749 49 1PY -0.21022 0.05234 -0.08801 -0.04662 -0.05136 50 1PZ -0.02412 -0.00930 -0.02663 0.13819 0.10531 51 21 C 1S 0.32743 -0.12251 0.00003 0.32601 0.30474 52 1PX -0.15186 0.02440 -0.00001 0.02603 0.03259 53 1PY -0.00002 0.00001 0.24858 -0.00002 -0.00003 54 1PZ -0.11811 0.03799 -0.00003 0.03216 0.00047 55 22 H 1S 0.09841 -0.04771 0.00001 0.15061 0.14900 56 23 H 1S 0.10656 -0.03308 0.00001 0.16320 0.12525 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S -0.22647 -0.04015 -0.13046 -0.27368 -0.19914 2 1PX 0.03159 0.01985 0.01662 -0.02376 -0.07297 3 1PY -0.16129 0.00342 -0.08816 -0.18281 0.22226 4 1PZ 0.09485 -0.00558 0.01028 0.01481 -0.21603 5 2 C 1S -0.45038 -0.01729 -0.08672 -0.05587 0.36694 6 1PX 0.02343 0.03108 0.02984 -0.18353 0.01679 7 1PY -0.01794 -0.00425 0.00683 0.00340 0.13521 8 1PZ -0.01947 -0.02968 -0.10392 -0.23220 -0.02725 9 3 C 1S 0.45042 -0.01738 0.08674 0.05578 0.36694 10 1PX -0.02347 0.03105 -0.02985 0.18346 0.01679 11 1PY -0.01792 0.00425 0.00681 0.00333 -0.13521 12 1PZ 0.01946 -0.02974 0.10392 0.23227 -0.02722 13 4 C 1S 0.22652 -0.04025 0.13047 0.27366 -0.19908 14 1PX -0.03163 0.01984 -0.01666 0.02368 -0.07303 15 1PY -0.16125 -0.00336 -0.08815 -0.18280 -0.22224 16 1PZ -0.09487 -0.00556 -0.01030 -0.01483 -0.21608 17 5 H 1S -0.10203 -0.01391 -0.07694 -0.17635 -0.13890 18 6 H 1S 0.10206 -0.01397 0.07694 0.17633 -0.13885 19 7 C 1S -0.08343 0.24791 0.34476 -0.06157 -0.04211 20 1PX 0.05071 -0.12909 0.02469 -0.01348 -0.06121 21 1PY -0.05947 -0.21364 0.23461 -0.04151 0.08074 22 1PZ -0.00332 -0.09960 -0.04242 -0.01749 0.03662 23 8 H 1S -0.07489 0.10068 0.25991 -0.02601 0.01400 24 9 C 1S 0.08297 0.24789 -0.34476 0.06169 -0.04210 25 1PX -0.05075 -0.12911 -0.02469 0.01351 -0.06120 26 1PY -0.05956 0.21364 0.23464 -0.04141 -0.08075 27 1PZ 0.00333 -0.09963 0.04238 0.01746 0.03661 28 10 H 1S 0.07473 0.10066 -0.25993 0.02603 0.01403 29 11 H 1S 0.21565 -0.00749 0.02306 0.02648 0.25165 30 12 H 1S -0.21565 -0.00745 -0.02305 -0.02655 0.25166 31 13 C 1S 0.24946 -0.05794 0.00996 -0.35332 -0.14474 32 1PX 0.06393 0.03201 -0.00620 0.02910 0.16662 33 1PY -0.14715 -0.00950 -0.00650 0.19066 -0.15115 34 1PZ 0.05245 -0.01773 0.03331 0.03603 0.11404 35 14 H 1S 0.11796 -0.01041 -0.01813 -0.21518 -0.09227 36 15 H 1S 0.11730 -0.04283 0.01538 -0.19980 -0.09841 37 16 C 1S -0.24931 -0.05800 -0.00994 0.35336 -0.14467 38 1PX -0.06399 0.03200 0.00618 -0.02920 0.16665 39 1PY -0.14714 0.00949 -0.00652 0.19063 0.15113 40 1PZ -0.05250 -0.01770 -0.03331 -0.03589 0.11406 41 17 H 1S -0.11791 -0.01048 0.01812 0.21522 -0.09225 42 18 H 1S -0.11721 -0.04285 -0.01538 0.19981 -0.09834 43 19 O 1S -0.09223 -0.37002 0.11796 -0.03482 0.03685 44 1PX -0.05354 0.09857 0.30254 -0.08119 0.01435 45 1PY -0.02192 0.16920 0.06446 -0.01486 -0.03686 46 1PZ -0.02379 0.07999 0.23243 -0.04218 0.03673 47 20 O 1S 0.09229 -0.37007 -0.11795 0.03469 0.03685 48 1PX 0.05384 0.09854 -0.30256 0.08119 0.01435 49 1PY -0.02201 -0.16916 0.06440 -0.01493 0.03686 50 1PZ 0.02401 0.08000 -0.23241 0.04215 0.03674 51 21 C 1S 0.00030 0.44580 -0.00001 0.00004 0.03931 52 1PX 0.00004 0.09703 -0.00001 0.00002 0.02292 53 1PY 0.06679 -0.00002 -0.28201 0.06818 0.00001 54 1PZ 0.00000 0.08247 0.00004 -0.00002 0.01775 55 22 H 1S 0.00015 0.23735 -0.00001 0.00003 0.02863 56 23 H 1S 0.00013 0.23522 0.00000 0.00000 0.01922 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58367 1 1 C 1S 0.05634 -0.00355 -0.03829 -0.21857 -0.01563 2 1PX 0.08933 0.15550 -0.01927 -0.04431 -0.08017 3 1PY 0.03110 0.11675 -0.17272 -0.12279 0.05491 4 1PZ 0.16897 0.13714 -0.17111 -0.14089 -0.04040 5 2 C 1S -0.01953 0.00395 -0.05520 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0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08631 32 1PX 0.00000 1.07752 33 1PY 0.00000 0.00000 1.00092 34 1PZ 0.00000 0.00000 0.00000 1.09978 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87074 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85783 37 16 C 1S 0.00000 1.08631 38 1PX 0.00000 0.00000 1.07747 39 1PY 0.00000 0.00000 0.00000 1.00094 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.09984 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.87073 42 18 H 1S 0.00000 0.85782 43 19 O 1S 0.00000 0.00000 1.85724 44 1PX 0.00000 0.00000 0.00000 1.45289 45 1PY 0.00000 0.00000 0.00000 0.00000 1.40149 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 1.71424 47 20 O 1S 0.00000 1.85724 48 1PX 0.00000 0.00000 1.45284 49 1PY 0.00000 0.00000 0.00000 1.40152 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71429 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 1.12671 52 1PX 0.00000 0.96822 53 1PY 0.00000 0.00000 0.68783 54 1PZ 0.00000 0.00000 0.00000 1.00380 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87190 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87367 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05087 3 1PY 1.00039 4 1PZ 1.01975 5 2 C 1S 1.12078 6 1PX 0.95944 7 1PY 1.04872 8 1PZ 0.96764 9 3 C 1S 1.12079 10 1PX 0.95951 11 1PY 1.04873 12 1PZ 0.96769 13 4 C 1S 1.10352 14 1PX 1.05077 15 1PY 1.00039 16 1PZ 1.01972 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 C 1S 1.12966 20 1PX 0.88924 21 1PY 0.97597 22 1PZ 0.99902 23 8 H 1S 0.82534 24 9 C 1S 1.12965 25 1PX 0.88921 26 1PY 0.97602 27 1PZ 0.99897 28 10 H 1S 0.82533 29 11 H 1S 0.86794 30 12 H 1S 0.86794 31 13 C 1S 1.08631 32 1PX 1.07752 33 1PY 1.00092 34 1PZ 1.09978 35 14 H 1S 0.87074 36 15 H 1S 0.85783 37 16 C 1S 1.08631 38 1PX 1.07747 39 1PY 1.00094 40 1PZ 1.09984 41 17 H 1S 0.87073 42 18 H 1S 0.85782 43 19 O 1S 1.85724 44 1PX 1.45289 45 1PY 1.40149 46 1PZ 1.71424 47 20 O 1S 1.85724 48 1PX 1.45284 49 1PY 1.40152 50 1PZ 1.71429 51 21 C 1S 1.12671 52 1PX 0.96822 53 1PY 0.68783 54 1PZ 1.00380 55 22 H 1S 0.87190 56 23 H 1S 0.87367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174533 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096584 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096715 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174404 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856685 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856692 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825336 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993847 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825329 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264533 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870737 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857831 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264567 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870731 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857817 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425864 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425892 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786559 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873672 Mulliken charges: 1 1 C -0.174533 2 C -0.096584 3 C -0.096715 4 C -0.174404 5 H 0.143315 6 H 0.143308 7 C 0.006112 8 H 0.174664 9 C 0.006153 10 H 0.174671 11 H 0.132060 12 H 0.132062 13 C -0.264533 14 H 0.129263 15 H 0.142169 16 C -0.264567 17 H 0.129269 18 H 0.142183 19 O -0.425864 20 O -0.425892 21 C 0.213441 22 H 0.128095 23 H 0.126328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031218 2 C 0.035478 3 C 0.035344 4 C -0.031096 7 C 0.180776 9 C 0.180824 13 C 0.006898 16 C 0.006885 19 O -0.425864 20 O -0.425892 21 C 0.467865 APT charges: 1 1 C -0.220683 2 C -0.033754 3 C -0.033962 4 C -0.220442 5 H 0.156519 6 H 0.156506 7 C 0.147489 8 H 0.159982 9 C 0.147715 10 H 0.159950 11 H 0.123990 12 H 0.124001 13 C -0.275256 14 H 0.120266 15 H 0.137785 16 C -0.275298 17 H 0.120294 18 H 0.137784 19 O -0.592451 20 O -0.592392 21 C 0.387542 22 H 0.104252 23 H 0.060217 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064164 2 C 0.090247 3 C 0.090028 4 C -0.063936 7 C 0.307472 9 C 0.307665 13 C -0.017206 16 C -0.017219 19 O -0.592451 20 O -0.592392 21 C 0.552011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= -0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821406323005D+02 E-N=-6.880740047170D+02 KE=-3.752888372933D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165559 -1.023683 2 O -1.086764 -1.118410 3 O -1.057412 -0.868339 4 O -0.964275 -0.969553 5 O -0.953675 -0.967535 6 O -0.944920 -0.984037 7 O -0.867811 -0.803181 8 O -0.801062 -0.735980 9 O -0.787715 -0.817666 10 O -0.765498 -0.794923 11 O -0.658260 -0.633334 12 O -0.634241 -0.606786 13 O -0.621549 -0.602748 14 O -0.602474 -0.640980 15 O -0.583666 -0.555592 16 O -0.567800 -0.543441 17 O -0.552645 -0.507341 18 O -0.528802 -0.499506 19 O -0.502938 -0.527599 20 O -0.499279 -0.493938 21 O -0.493850 -0.487863 22 O -0.486208 -0.342741 23 O -0.463792 -0.415812 24 O -0.461714 -0.470795 25 O -0.443935 -0.403941 26 O -0.429387 -0.448087 27 O -0.423912 -0.445383 28 O -0.388791 -0.382063 29 O -0.308447 -0.370859 30 O -0.298958 -0.302323 31 V 0.016331 -0.300424 32 V 0.017871 -0.285192 33 V 0.061146 -0.190744 34 V 0.083466 -0.151132 35 V 0.089341 -0.257397 36 V 0.113458 -0.133736 37 V 0.143968 -0.214545 38 V 0.148817 -0.227471 39 V 0.162434 -0.159717 40 V 0.168113 -0.154225 41 V 0.173746 -0.219013 42 V 0.184889 -0.270749 43 V 0.185580 -0.196648 44 V 0.188634 -0.267246 45 V 0.192295 -0.245693 46 V 0.199770 -0.225997 47 V 0.207498 -0.259818 48 V 0.208365 -0.240237 49 V 0.212165 -0.257044 50 V 0.217986 -0.270277 51 V 0.219143 -0.261651 52 V 0.227085 -0.263244 53 V 0.230034 -0.261825 54 V 0.236029 -0.243498 55 V 0.239534 -0.246721 56 V 0.241073 -0.215532 Total kinetic energy from orbitals=-3.752888372933D+01 Exact polarizability: 83.322 0.001 86.560 -2.895 0.002 76.889 Approx polarizability: 57.122 0.002 83.074 -0.858 0.002 68.598 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 --- -935.7998 -2.1629 -1.1910 -0.0140 0.0205 0.8151 Low frequencies --- 2.8685 77.1112 127.2286 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3979925 6.6524183 9.7220393 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 -- -935.7998 77.1112 127.2286 Red. masses -- 6.6546 3.9373 4.6127 Frc consts -- 3.4335 0.0138 0.0440 IR Inten -- 0.6508 0.0851 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 2 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 3 6 -0.23 -0.07 0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 4 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 5 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 6 1 0.20 0.05 -0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 7 6 0.24 -0.13 -0.22 0.05 0.07 0.05 -0.04 0.12 0.08 8 1 -0.28 0.13 0.30 0.08 0.18 0.15 0.16 0.12 -0.03 9 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 10 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 11 1 -0.03 -0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 12 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 13 6 0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 14 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 15 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 16 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 0.13 -0.06 -0.12 17 1 0.07 0.01 0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 18 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 19 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 20 8 0.00 0.01 0.01 0.03 -0.06 0.16 0.01 0.06 0.11 21 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 22 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 4 5 6 A A A Frequencies -- 158.6590 182.4326 203.9735 Red. masses -- 2.9495 2.2858 3.5188 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2204 0.0947 7.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 2 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 3 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 4 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 5 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 6 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 7 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 8 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 9 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 10 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 11 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 12 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 13 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 14 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 15 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 16 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 17 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 18 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 19 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 20 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 21 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 22 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 23 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 7 8 9 A A A Frequencies -- 224.7165 256.3334 359.3341 Red. masses -- 4.5005 4.4628 2.9001 Frc consts -- 0.1339 0.1728 0.2206 IR Inten -- 0.0084 6.4358 2.7780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 3 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 4 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 5 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 6 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 7 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 8 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 9 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 10 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 11 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 12 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 13 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 14 1 -0.28 0.00 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 15 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 16 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 17 1 0.28 0.01 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 18 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 19 8 0.24 -0.02 -0.12 -0.20 -0.01 0.06 0.03 0.01 -0.04 20 8 -0.24 -0.02 0.12 -0.19 0.01 0.06 0.03 -0.01 -0.04 21 6 0.00 0.06 0.00 -0.09 0.00 -0.09 -0.01 0.00 0.02 22 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 23 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 10 11 12 A A A Frequencies -- 456.2487 527.1686 534.9677 Red. masses -- 2.5009 5.0090 4.4483 Frc consts -- 0.3067 0.8202 0.7501 IR Inten -- 0.5431 1.2113 1.6704 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.08 -0.02 -0.14 -0.17 0.13 0.11 0.06 2 6 -0.07 0.02 0.05 -0.11 -0.03 -0.10 0.00 0.05 0.08 3 6 0.07 0.02 -0.05 0.11 -0.03 0.10 0.00 0.05 -0.08 4 6 -0.19 -0.02 0.08 0.02 -0.14 0.17 -0.13 0.11 -0.06 5 1 0.56 -0.08 -0.25 0.12 -0.04 -0.30 0.28 0.02 0.01 6 1 -0.56 -0.08 0.25 -0.12 -0.04 0.30 -0.28 0.02 -0.01 7 6 0.09 0.01 -0.08 -0.12 0.01 0.13 -0.21 -0.01 0.23 8 1 0.02 0.03 -0.01 -0.14 0.05 0.16 -0.28 0.05 0.29 9 6 -0.09 0.01 0.08 0.12 0.01 -0.13 0.21 -0.01 -0.23 10 1 -0.02 0.03 0.01 0.14 0.05 -0.16 0.28 0.05 -0.29 11 1 0.07 0.01 -0.02 0.06 -0.01 -0.08 0.17 0.07 -0.05 12 1 -0.07 0.01 0.02 -0.06 -0.01 0.08 -0.17 0.07 0.05 13 6 0.00 -0.03 0.01 0.16 0.18 0.12 -0.06 -0.09 -0.04 14 1 -0.12 -0.05 0.01 0.19 0.13 0.14 -0.20 -0.11 -0.03 15 1 0.05 -0.02 0.14 0.19 0.14 0.17 -0.02 -0.06 0.09 16 6 0.00 -0.03 -0.01 -0.16 0.18 -0.12 0.06 -0.09 0.04 17 1 0.12 -0.05 -0.01 -0.19 0.13 -0.14 0.20 -0.11 0.03 18 1 -0.05 -0.02 -0.14 -0.19 0.14 -0.17 0.02 -0.06 -0.09 19 8 0.02 0.02 -0.03 -0.02 -0.03 0.05 -0.01 -0.05 0.08 20 8 -0.02 0.02 0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.8984 695.6766 769.0766 Red. masses -- 5.8590 6.8217 1.2592 Frc consts -- 1.1212 1.9452 0.4388 IR Inten -- 3.3557 0.4104 16.2913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.04 0.34 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 3 6 0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 4 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 -0.10 -0.19 -0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 6 1 -0.10 0.19 -0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 7 6 -0.06 0.00 0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 8 1 -0.12 -0.02 0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 9 6 -0.06 0.00 0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 10 1 -0.12 0.02 0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 11 1 0.03 -0.33 0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 12 1 0.03 0.33 0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 13 6 0.15 -0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 14 1 -0.07 0.04 0.08 0.02 0.01 0.00 0.36 0.26 -0.02 15 1 0.13 0.12 0.23 0.00 0.00 -0.02 -0.09 -0.25 -0.35 16 6 0.15 0.04 0.12 0.01 0.00 0.01 -0.05 0.00 0.08 17 1 -0.07 -0.04 0.08 0.03 -0.01 0.00 0.36 -0.26 -0.02 18 1 0.13 -0.12 0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 19 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 -0.01 0.00 20 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.43 0.00 0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1752 788.6749 824.0404 Red. masses -- 5.5384 1.1472 2.2527 Frc consts -- 1.9760 0.4204 0.9013 IR Inten -- 1.1582 50.1581 16.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 2 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 3 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 4 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 5 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 6 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 7 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 8 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 9 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 10 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 11 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.22 0.16 -0.19 12 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 13 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 14 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.11 -0.05 0.00 15 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 16 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 17 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.10 -0.05 0.00 18 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 19 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 20 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.7535 862.1011 931.7560 Red. masses -- 1.3665 1.1624 1.6624 Frc consts -- 0.5965 0.5090 0.8503 IR Inten -- 18.4575 13.9954 1.7934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.05 0.01 -0.04 -0.11 -0.04 -0.03 2 6 -0.01 0.07 0.01 0.03 -0.02 -0.02 -0.01 0.08 0.01 3 6 0.01 0.07 -0.01 0.03 0.02 -0.02 0.01 0.08 -0.01 4 6 0.01 -0.04 0.04 0.05 -0.01 -0.04 0.11 -0.04 0.03 5 1 -0.01 -0.06 -0.02 -0.35 0.05 0.15 0.26 -0.07 -0.21 6 1 0.02 -0.05 0.02 -0.35 -0.05 0.15 -0.26 -0.07 0.21 7 6 -0.06 -0.01 0.02 0.00 -0.02 0.01 -0.01 0.02 0.01 8 1 0.40 -0.26 -0.43 -0.35 0.16 0.36 -0.04 0.01 0.02 9 6 0.06 -0.01 -0.02 0.00 0.02 0.01 0.01 0.02 -0.01 10 1 -0.40 -0.26 0.42 -0.36 -0.16 0.36 0.04 0.01 -0.02 11 1 0.18 0.11 -0.14 0.10 0.04 -0.11 -0.49 -0.03 0.27 12 1 -0.18 0.11 0.14 0.09 -0.04 -0.10 0.49 -0.03 -0.27 13 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 -0.02 -0.03 -0.06 14 1 -0.02 -0.02 -0.02 0.08 0.11 -0.03 -0.16 -0.07 -0.05 15 1 -0.01 -0.05 -0.03 0.01 -0.14 -0.08 0.04 -0.06 0.08 16 6 0.02 -0.02 0.01 -0.02 -0.01 0.02 0.02 -0.03 0.06 17 1 0.02 -0.02 0.02 0.08 -0.12 -0.03 0.16 -0.07 0.05 18 1 0.01 -0.06 0.03 0.01 0.14 -0.08 -0.04 -0.06 -0.08 19 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 20 8 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5474 958.4778 970.0039 Red. masses -- 1.4367 1.4857 2.0522 Frc consts -- 0.7568 0.8042 1.1377 IR Inten -- 0.0779 0.0000 56.5184 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 -0.01 2 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 4 6 0.07 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 0.01 5 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 -0.01 0.00 0.00 6 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 0.01 0.00 0.00 7 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 0.01 0.02 8 1 0.12 -0.17 -0.20 0.02 0.01 0.01 0.38 0.30 0.14 9 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 10 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 -0.39 0.30 -0.14 11 1 0.46 0.05 -0.22 0.22 0.02 -0.16 -0.03 -0.01 0.03 12 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 0.03 -0.01 -0.03 13 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 -0.01 14 1 -0.05 -0.16 0.00 0.18 0.05 0.03 -0.04 0.01 -0.02 15 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 0.02 -0.01 0.02 16 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 0.01 17 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 0.04 0.01 0.02 18 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 -0.02 -0.01 -0.02 19 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 20 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 21 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.00 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 23 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 25 26 27 A A A Frequencies -- 992.4056 997.4051 1006.3308 Red. masses -- 1.4933 2.3957 1.6743 Frc consts -- 0.8665 1.4042 0.9990 IR Inten -- 0.7616 4.0105 0.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 2 6 0.01 0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 3 6 0.01 -0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 5 1 0.02 -0.01 0.01 -0.17 0.13 -0.03 -0.02 -0.18 0.17 6 1 0.02 0.01 0.01 -0.17 -0.13 -0.03 0.01 -0.18 -0.17 7 6 -0.02 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 8 1 0.02 0.07 0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 9 6 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.02 0.01 0.00 10 1 0.02 -0.07 0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 11 1 0.01 -0.01 0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 12 1 0.01 0.01 0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 13 6 -0.01 -0.02 -0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 14 1 -0.01 -0.02 -0.01 0.07 0.12 0.06 0.42 -0.12 0.16 15 1 -0.01 -0.02 -0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 16 6 -0.01 0.02 -0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 17 1 -0.01 0.02 -0.01 0.08 -0.12 0.06 -0.42 -0.12 -0.16 18 1 -0.01 0.02 -0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 19 8 -0.02 0.00 0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 20 8 -0.02 0.00 0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 21 6 0.12 0.00 -0.14 0.05 0.00 -0.01 0.00 0.01 0.00 22 1 0.31 0.00 0.64 0.08 0.00 0.14 0.00 0.04 0.00 23 1 -0.63 0.00 -0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 28 29 30 A A A Frequencies -- 1036.7794 1043.7194 1049.3982 Red. masses -- 1.1223 1.7910 2.1144 Frc consts -- 0.7108 1.1495 1.3719 IR Inten -- 4.8526 35.4835 12.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.06 2 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 0.03 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 -0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.06 5 1 0.01 0.00 0.00 -0.04 0.02 0.01 -0.19 0.29 -0.13 6 1 -0.01 0.00 0.00 -0.04 -0.02 0.01 0.19 0.29 0.13 7 6 -0.02 0.00 -0.03 0.00 0.03 0.01 0.00 0.02 0.04 8 1 -0.17 -0.09 -0.04 0.41 0.42 0.22 0.11 -0.04 -0.08 9 6 0.02 0.00 0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 10 1 0.17 -0.09 0.04 0.41 -0.42 0.22 -0.11 -0.04 0.08 11 1 0.03 0.01 -0.03 0.09 0.03 -0.11 -0.14 -0.12 0.19 12 1 -0.03 0.01 0.03 0.09 -0.03 -0.11 0.14 -0.12 -0.19 13 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.13 0.01 -0.01 14 1 -0.01 -0.01 0.00 0.02 -0.04 0.03 -0.01 0.27 -0.10 15 1 0.01 0.00 0.02 -0.04 0.11 -0.01 -0.22 0.11 -0.25 16 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.13 0.01 0.01 17 1 0.01 -0.01 0.00 0.02 0.04 0.03 0.01 0.27 0.10 18 1 -0.01 0.00 -0.02 -0.04 -0.11 -0.01 0.22 0.11 0.25 19 8 -0.04 0.02 0.01 0.05 0.05 0.03 0.02 0.01 0.03 20 8 0.04 0.02 -0.01 0.05 -0.05 0.03 -0.02 0.01 -0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 -0.14 0.00 -0.05 0.00 22 1 0.00 0.56 0.00 -0.15 0.00 -0.15 0.00 0.14 0.00 23 1 0.00 -0.77 0.00 -0.13 0.00 -0.11 0.00 -0.10 0.00 31 32 33 A A A Frequencies -- 1064.6835 1091.6404 1111.7113 Red. masses -- 3.9898 2.7101 1.7740 Frc consts -- 2.6647 1.9028 1.2918 IR Inten -- 0.2485 21.4520 15.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.03 0.02 0.02 0.07 0.08 2 6 0.04 0.02 -0.01 0.03 0.01 0.01 0.01 0.08 0.01 3 6 -0.04 0.02 0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 4 6 0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 5 1 0.08 -0.14 0.08 0.04 -0.01 0.03 0.07 0.02 0.08 6 1 -0.08 -0.14 -0.08 0.04 0.01 0.03 0.07 -0.02 0.08 7 6 0.18 0.02 0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 8 1 0.38 -0.09 -0.09 -0.04 -0.34 -0.11 0.09 0.13 0.01 9 6 -0.18 0.02 -0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 10 1 -0.38 -0.09 0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 11 1 0.06 0.03 -0.02 -0.13 -0.03 -0.02 -0.14 -0.06 -0.37 12 1 -0.06 0.03 0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 13 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 14 1 0.03 -0.08 0.04 -0.15 0.21 -0.12 -0.26 0.34 -0.17 15 1 0.08 -0.07 0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 16 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 17 1 -0.03 -0.08 -0.04 -0.15 -0.21 -0.12 -0.26 -0.34 -0.17 18 1 -0.08 -0.07 -0.07 0.18 0.34 0.13 0.12 0.20 0.07 19 8 0.13 0.05 0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 20 8 -0.13 0.05 -0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 21 6 0.00 -0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 22 1 0.00 0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 23 1 0.00 -0.04 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 34 35 36 A A A Frequencies -- 1140.7017 1141.6796 1167.4077 Red. masses -- 1.3701 1.1135 2.5695 Frc consts -- 1.0504 0.8551 2.0632 IR Inten -- 4.6092 1.6786 184.4526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 2 6 0.07 0.05 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 3 6 0.07 -0.05 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 4 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 5 1 0.08 -0.11 0.09 0.00 0.01 -0.01 -0.01 -0.06 0.03 6 1 0.08 0.11 0.09 0.00 0.01 0.01 -0.01 0.06 0.03 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 8 1 -0.15 -0.06 0.03 -0.01 0.01 0.02 -0.47 -0.38 -0.22 9 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 10 1 -0.15 0.06 0.03 0.01 0.01 -0.02 -0.47 0.38 -0.22 11 1 -0.25 -0.06 -0.26 -0.05 0.01 -0.08 0.06 0.01 0.07 12 1 -0.25 0.06 -0.26 0.05 0.01 0.08 0.06 -0.01 0.07 13 6 -0.05 0.04 0.00 -0.03 0.00 0.06 0.01 0.02 0.00 14 1 0.13 -0.26 0.11 -0.09 0.42 -0.11 -0.05 0.06 -0.02 15 1 -0.23 0.33 -0.21 0.18 -0.50 0.11 0.00 0.00 -0.03 16 6 -0.05 -0.04 0.00 0.03 0.00 -0.06 0.01 -0.02 0.00 17 1 0.13 0.26 0.11 0.09 0.41 0.11 -0.05 -0.06 -0.02 18 1 -0.23 -0.33 -0.21 -0.18 -0.50 -0.11 0.00 0.00 -0.03 19 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 20 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 21 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.07 23 1 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 -0.04 37 38 39 A A A Frequencies -- 1173.5306 1190.3345 1192.2896 Red. masses -- 1.2154 1.0331 1.3283 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0101 0.0073 3.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 3 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.00 4 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 -0.01 0.06 -0.03 6 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 0.01 0.06 0.03 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 0.04 8 1 -0.07 -0.03 0.00 0.06 0.03 0.01 -0.37 -0.39 -0.20 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 -0.04 10 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 0.37 -0.39 0.20 11 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 -0.03 -0.01 -0.05 12 1 -0.04 0.04 -0.02 0.30 0.00 0.49 0.04 -0.01 0.05 13 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.03 -0.18 0.06 0.01 0.00 0.00 15 1 -0.05 0.05 -0.05 0.03 -0.06 -0.01 0.01 -0.01 0.01 16 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 -0.01 0.00 0.00 18 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.01 19 8 0.01 0.01 0.01 0.00 0.01 0.00 -0.03 -0.05 -0.03 20 8 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.05 0.03 21 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 22 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.35 0.00 23 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 40 41 42 A A A Frequencies -- 1201.4224 1269.9917 1276.9404 Red. masses -- 1.1078 1.1119 1.5420 Frc consts -- 0.9421 1.0567 1.4814 IR Inten -- 1.8896 15.8607 4.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.02 0.03 0.02 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 4 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 6 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 7 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 11 1 0.19 -0.01 0.24 0.04 -0.01 0.06 0.18 -0.02 0.20 12 1 0.19 0.01 0.24 -0.04 -0.01 -0.06 0.18 0.02 0.20 13 6 0.00 0.04 0.00 0.04 0.04 0.04 -0.01 0.15 0.00 14 1 -0.23 0.37 -0.14 -0.46 -0.18 0.07 -0.24 -0.34 0.14 15 1 -0.19 0.34 -0.17 -0.07 -0.21 -0.44 0.02 -0.30 -0.28 16 6 0.00 -0.04 0.00 -0.04 0.04 -0.04 -0.01 -0.15 0.00 17 1 -0.23 -0.37 -0.14 0.46 -0.18 -0.07 -0.24 0.34 0.14 18 1 -0.19 -0.34 -0.17 0.07 -0.21 0.44 0.02 0.30 -0.27 19 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 43 44 45 A A A Frequencies -- 1285.3352 1287.3965 1301.8262 Red. masses -- 1.4481 1.1222 1.5250 Frc consts -- 1.4095 1.0959 1.5227 IR Inten -- 39.2266 2.5253 9.8474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 2 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 3 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 5 1 -0.02 0.13 -0.08 0.01 -0.02 0.01 0.03 -0.19 0.11 6 1 -0.02 -0.13 -0.08 0.01 0.02 0.01 -0.03 -0.19 -0.11 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 -0.05 -0.04 8 1 0.01 0.00 -0.01 -0.04 -0.02 -0.02 0.11 0.13 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 -0.05 0.04 10 1 0.01 0.00 -0.01 -0.04 0.02 -0.02 -0.11 0.13 -0.08 11 1 0.15 -0.02 0.17 -0.02 0.00 -0.03 -0.08 0.00 -0.14 12 1 0.15 0.02 0.17 -0.02 0.00 -0.03 0.08 0.00 0.14 13 6 -0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.45 0.09 -0.01 0.02 0.02 -0.01 -0.06 0.06 -0.03 15 1 0.09 0.15 0.40 0.00 0.02 0.03 -0.04 0.06 -0.04 16 6 -0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.45 -0.09 -0.02 0.02 -0.02 -0.01 0.06 0.06 0.03 18 1 0.09 -0.15 0.40 0.00 -0.02 0.03 0.04 0.06 0.04 19 8 0.00 0.00 0.00 0.02 0.01 0.02 -0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 -0.01 0.02 0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 -0.13 0.00 22 1 0.00 0.00 -0.01 -0.17 0.00 -0.67 0.00 0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 -0.07 0.00 0.58 0.00 46 47 48 A A A Frequencies -- 1305.4158 1345.4637 1394.5387 Red. masses -- 1.3634 1.8488 4.6182 Frc consts -- 1.3689 1.9719 5.2916 IR Inten -- 2.3027 17.2368 35.6687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 2 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 3 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 4 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 5 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 6 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 7 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 8 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 9 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 10 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 11 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.22 12 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 13 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 14 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 15 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 16 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 17 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 18 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 19 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 20 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 22 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 23 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 49 50 51 A A A Frequencies -- 1441.5762 1557.4101 1607.3377 Red. masses -- 3.4394 8.7815 7.9806 Frc consts -- 4.2112 12.5495 12.1479 IR Inten -- 1.2761 17.1306 5.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.09 -0.06 0.34 -0.18 0.12 -0.19 0.33 2 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 3 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 0.16 0.15 0.33 4 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 5 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 6 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 7 6 0.01 0.01 0.00 -0.01 0.36 0.02 0.02 -0.01 0.00 8 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 -0.05 0.01 0.04 9 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 10 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 11 1 0.23 -0.06 0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 12 1 0.23 0.05 0.38 0.05 -0.09 0.09 0.09 0.14 0.06 13 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 14 1 0.14 -0.13 0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 15 1 0.06 -0.09 0.06 -0.07 0.10 -0.08 -0.03 0.05 -0.06 16 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 17 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 18 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 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 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.1999 2661.2383 2675.5153 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5037 25.0296 69.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 15 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 16 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 17 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 18 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 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 0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4901 2737.0314 2738.5942 Red. masses -- 1.0403 1.0583 1.0651 Frc consts -- 4.4667 4.6713 4.7064 IR Inten -- 28.9498 1.0391 25.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.00 -0.01 0.03 0.04 0.06 -0.06 -0.07 -0.11 6 1 0.00 0.00 -0.01 -0.03 0.04 -0.06 0.06 -0.07 0.11 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 8 1 0.01 -0.01 0.02 -0.04 0.08 -0.08 0.09 -0.18 0.18 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 10 1 0.01 0.01 0.02 0.04 0.08 0.08 -0.09 -0.18 -0.18 11 1 0.00 0.00 0.00 0.05 -0.32 -0.04 -0.07 0.51 0.05 12 1 0.00 0.00 0.00 -0.05 -0.32 0.03 0.08 0.52 -0.06 13 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 14 1 0.00 0.00 0.01 -0.03 0.16 0.43 -0.02 0.10 0.28 15 1 0.00 0.00 0.00 0.35 0.13 -0.15 0.22 0.08 -0.09 16 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 0.01 17 1 0.00 0.00 0.01 0.03 0.15 -0.43 0.02 0.09 -0.24 18 1 0.00 0.00 0.00 -0.35 0.12 0.15 -0.19 0.07 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7400 2742.8091 2748.2335 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7802 IR Inten -- 39.2685 9.6905 204.9079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 3 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.06 0.08 0.11 -0.02 -0.02 -0.03 6 1 0.00 0.00 0.00 0.06 -0.08 0.11 0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 8 1 -0.01 0.01 -0.01 -0.06 0.13 -0.13 -0.21 0.42 -0.43 9 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 10 1 0.00 0.00 0.00 -0.06 -0.13 -0.13 0.21 0.42 0.43 11 1 0.03 -0.18 -0.02 -0.09 0.63 0.07 -0.04 0.28 0.03 12 1 0.02 0.15 -0.02 -0.09 -0.63 0.07 0.04 0.28 -0.03 13 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.04 0.17 0.48 -0.01 0.04 0.12 0.00 0.01 0.04 15 1 0.38 0.13 -0.16 0.08 0.03 -0.04 0.02 0.01 -0.01 16 6 -0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 -0.18 0.50 -0.01 -0.04 0.12 0.00 0.01 -0.04 18 1 0.40 -0.14 -0.17 0.08 -0.03 -0.04 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8502 2758.5169 2769.1137 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1784 65.8368 57.1052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 5 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.51 6 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 7 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.21 -0.44 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 9 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 11 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 12 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 18 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.930081668.851961815.10343 X 0.99938 0.00000 0.03514 Y 0.00000 1.00000 0.00003 Z -0.03514 -0.00003 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05190 0.04772 Rotational constants (GHZ): 1.95333 1.08143 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.0 (Joules/Mol) 112.09895 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.95 183.05 228.27 262.48 293.47 (Kelvin) 323.32 368.81 517.00 656.44 758.48 769.70 819.96 1000.92 1106.53 1119.62 1134.73 1185.61 1238.43 1240.37 1340.59 1360.43 1379.03 1395.62 1427.85 1435.04 1447.88 1491.69 1501.68 1509.85 1531.84 1570.63 1599.50 1641.21 1642.62 1679.64 1688.45 1712.62 1715.44 1728.58 1827.23 1837.23 1849.31 1852.27 1873.04 1878.20 1935.82 2006.43 2074.10 2240.76 2312.60 3817.36 3828.92 3849.46 3883.96 3937.97 3940.22 3940.43 3946.29 3954.09 3963.61 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.963 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.687 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525848D-66 -66.279140 -152.613359 Total V=0 0.776009D+16 15.889867 36.587771 Vib (Bot) 0.119112D-79 -79.924044 -184.031913 Vib (Bot) 1 0.267191D+01 0.426822 0.982793 Vib (Bot) 2 0.160346D+01 0.205057 0.472162 Vib (Bot) 3 0.127474D+01 0.105421 0.242740 Vib (Bot) 4 0.110003D+01 0.041404 0.095337 Vib (Bot) 5 0.976057D+00 -0.010525 -0.024234 Vib (Bot) 6 0.878481D+00 -0.056268 -0.129561 Vib (Bot) 7 0.759089D+00 -0.119707 -0.275636 Vib (Bot) 8 0.510310D+00 -0.292166 -0.672736 Vib (Bot) 9 0.373951D+00 -0.427185 -0.983630 Vib (Bot) 10 0.304173D+00 -0.516880 -1.190159 Vib (Bot) 11 0.297565D+00 -0.526418 -1.212121 Vib (Bot) 12 0.270085D+00 -0.568500 -1.309019 Vib (V=0) 0.175777D+03 2.244962 5.169216 Vib (V=0) 1 0.321829D+01 0.507625 1.168850 Vib (V=0) 2 0.217961D+01 0.338378 0.779144 Vib (V=0) 3 0.186929D+01 0.271677 0.625559 Vib (V=0) 4 0.170833D+01 0.232572 0.535517 Vib (V=0) 5 0.159667D+01 0.203215 0.467921 Vib (V=0) 6 0.151081D+01 0.179209 0.412643 Vib (V=0) 7 0.140896D+01 0.148900 0.342855 Vib (V=0) 8 0.121443D+01 0.084374 0.194278 Vib (V=0) 9 0.112437D+01 0.050910 0.117224 Vib (V=0) 10 0.108525D+01 0.035531 0.081813 Vib (V=0) 11 0.108185D+01 0.034166 0.078669 Vib (V=0) 12 0.106828D+01 0.028686 0.066053 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598860D+06 5.777326 13.302784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013641 -0.000020097 0.000006812 2 6 -0.000012635 0.000012600 -0.000017139 3 6 -0.000019676 -0.000013254 -0.000009399 4 6 0.000009820 0.000018438 0.000008177 5 1 0.000001480 -0.000000738 -0.000000288 6 1 -0.000000497 0.000000707 0.000000916 7 6 0.000019674 0.000009152 -0.000013823 8 1 -0.000023648 0.000004475 0.000017764 9 6 0.000009033 -0.000012387 -0.000003310 10 1 -0.000010994 -0.000002710 0.000009298 11 1 0.000001467 0.000001423 -0.000001838 12 1 -0.000001963 0.000001060 -0.000000872 13 6 0.000001462 -0.000001972 -0.000000841 14 1 0.000002070 0.000003293 0.000002694 15 1 -0.000000322 -0.000001850 -0.000001656 16 6 0.000004435 -0.000001181 0.000002559 17 1 0.000008211 -0.000003303 -0.000001121 18 1 -0.000000623 0.000003370 -0.000004231 19 8 -0.000001471 0.000002209 -0.000002430 20 8 0.000001043 -0.000000600 0.000007140 21 6 -0.000001078 0.000001129 0.000002370 22 1 -0.000000198 0.000000190 -0.000000811 23 1 0.000000771 0.000000045 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023648 RMS 0.000008240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015197 RMS 0.000002905 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 --- -0.08963 0.00084 0.00188 0.00251 0.00476 Eigenvalues --- 0.00603 0.00924 0.01086 0.01230 0.01541 Eigenvalues --- 0.01675 0.01762 0.02031 0.02136 0.02372 Eigenvalues --- 0.02511 0.02748 0.02860 0.03141 0.03204 Eigenvalues --- 0.03255 0.03541 0.04014 0.04388 0.05106 Eigenvalues --- 0.05235 0.05364 0.05659 0.05710 0.06032 Eigenvalues --- 0.07034 0.07607 0.08503 0.08892 0.09112 Eigenvalues --- 0.10263 0.10375 0.10486 0.12231 0.18296 Eigenvalues --- 0.22471 0.22476 0.22857 0.23485 0.23897 Eigenvalues --- 0.25135 0.25298 0.25588 0.26398 0.26613 Eigenvalues --- 0.26740 0.27568 0.28149 0.29817 0.29830 Eigenvalues --- 0.30564 0.32194 0.32976 0.35076 0.41937 Eigenvalues --- 0.48700 0.50950 0.57223 Eigenvectors required to have negative eigenvalues: R4 R8 R2 R13 R1 1 0.56177 0.56167 0.15487 -0.15225 -0.13824 R7 D63 D61 D66 D74 1 -0.13822 -0.12818 0.12815 -0.10509 0.10507 Angle between quadratic step and forces= 70.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029149 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 0.00002 0.00000 0.00004 0.00004 2.62360 R2 2.66069 -0.00001 0.00000 -0.00006 -0.00006 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 4.04790 -0.00001 0.00000 -0.00005 -0.00005 4.04785 R5 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R6 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85367 R7 2.62354 0.00001 0.00000 0.00006 0.00006 2.62360 R8 4.04812 0.00000 0.00000 -0.00027 -0.00027 4.04785 R9 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R13 2.64435 0.00001 0.00000 0.00005 0.00005 2.64440 R14 2.66729 0.00000 0.00000 -0.00003 -0.00003 2.66726 R15 4.40338 -0.00001 0.00000 -0.00185 -0.00185 4.40153 R16 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R17 2.66726 0.00000 0.00000 0.00001 0.00001 2.66726 R18 4.40169 0.00000 0.00000 -0.00016 -0.00016 4.40153 R19 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R20 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R21 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R22 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R23 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 R24 2.74591 0.00000 0.00000 -0.00001 -0.00001 2.74589 R25 2.74589 0.00000 0.00000 0.00001 0.00001 2.74589 R26 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R27 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.06022 0.00000 0.00000 0.00003 0.00003 2.06025 A2 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 1.70238 0.00000 0.00000 -0.00011 -0.00011 1.70227 A5 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A6 2.09437 0.00000 0.00000 0.00012 0.00012 2.09450 A7 1.71211 0.00000 0.00000 0.00016 0.00016 1.71228 A8 1.66245 0.00000 0.00000 -0.00015 -0.00015 1.66230 A9 2.01607 0.00000 0.00000 -0.00005 -0.00005 2.01603 A10 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A11 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A12 2.09453 0.00000 0.00000 -0.00004 -0.00004 2.09450 A13 1.71227 0.00000 0.00000 0.00001 0.00001 1.71228 A14 1.66224 0.00000 0.00000 0.00005 0.00005 1.66230 A15 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A16 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A17 2.09693 0.00000 0.00000 0.00003 0.00003 2.09696 A18 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A19 1.53363 -0.00001 0.00000 -0.00049 -0.00049 1.53314 A20 1.88261 0.00000 0.00000 -0.00006 -0.00006 1.88255 A21 1.77870 0.00000 0.00000 0.00017 0.00017 1.77887 A22 2.29940 0.00000 0.00000 0.00013 0.00013 2.29954 A23 1.94723 0.00000 0.00000 0.00009 0.00010 1.94733 A24 1.90618 0.00000 0.00000 0.00001 0.00001 1.90620 A25 1.77867 0.00000 0.00000 0.00021 0.00021 1.77888 A26 1.88247 0.00000 0.00000 0.00008 0.00008 1.88255 A27 1.53323 0.00000 0.00000 -0.00009 -0.00009 1.53314 A28 1.77882 0.00000 0.00000 0.00004 0.00004 1.77887 A29 2.29954 0.00000 0.00000 0.00000 0.00000 2.29954 A30 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A31 1.94731 0.00000 0.00000 0.00002 0.00002 1.94733 A32 1.77857 0.00000 0.00000 0.00031 0.00031 1.77888 A33 1.93895 0.00000 0.00000 -0.00001 -0.00001 1.93894 A34 1.87872 0.00000 0.00000 0.00001 0.00001 1.87874 A35 1.96890 0.00000 0.00000 0.00000 0.00000 1.96889 A36 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A37 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A38 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A39 1.69741 0.00000 0.00000 -0.00020 -0.00020 1.69721 A40 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A41 1.93904 0.00000 0.00000 -0.00009 -0.00009 1.93894 A42 1.87865 0.00000 0.00000 0.00009 0.00009 1.87874 A43 1.92720 0.00000 0.00000 -0.00007 -0.00007 1.92713 A44 1.90598 0.00000 0.00000 0.00007 0.00007 1.90605 A45 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A46 1.69687 0.00000 0.00000 0.00033 0.00033 1.69721 A47 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 A48 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A49 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A50 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88611 A51 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A52 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A53 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A54 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13624 0.00000 0.00000 -0.00001 -0.00001 -1.13626 D2 -2.95050 0.00000 0.00000 -0.00013 -0.00013 -2.95063 D3 0.61860 0.00000 0.00000 -0.00023 -0.00023 0.61837 D4 1.81392 0.00000 0.00000 0.00002 0.00002 1.81394 D5 -0.00034 0.00000 0.00000 -0.00009 -0.00009 -0.00043 D6 -2.71442 0.00000 0.00000 -0.00019 -0.00019 -2.71462 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 2.95168 0.00000 0.00000 0.00000 0.00000 2.95167 D9 -2.95158 0.00000 0.00000 -0.00010 -0.00010 -2.95167 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -2.95452 0.00000 0.00000 0.00020 0.00020 -2.95431 D12 0.99906 0.00000 0.00000 0.00027 0.00027 0.99933 D13 -1.00674 0.00000 0.00000 0.00021 0.00021 -1.00654 D14 -0.82489 0.00000 0.00000 0.00018 0.00018 -0.82470 D15 3.12869 0.00000 0.00000 0.00025 0.00025 3.12894 D16 1.12289 0.00000 0.00000 0.00019 0.00019 1.12307 D17 1.21263 0.00000 0.00000 0.00013 0.00013 1.21276 D18 -1.11698 0.00000 0.00000 0.00020 0.00020 -1.11678 D19 -3.12278 0.00000 0.00000 0.00013 0.00013 -3.12265 D20 -0.58905 0.00000 0.00000 0.00063 0.00063 -0.58842 D21 -2.76387 0.00000 0.00000 0.00079 0.00079 -2.76308 D22 1.51480 0.00000 0.00000 0.00079 0.00079 1.51558 D23 1.18841 0.00000 0.00000 0.00043 0.00043 1.18885 D24 -0.98641 0.00000 0.00000 0.00059 0.00059 -0.98582 D25 -2.99093 0.00000 0.00000 0.00059 0.00059 -2.99033 D26 2.96117 0.00000 0.00000 0.00053 0.00053 2.96170 D27 0.78634 0.00000 0.00000 0.00069 0.00069 0.78703 D28 -1.21817 0.00000 0.00000 0.00069 0.00069 -1.21749 D29 1.13623 0.00000 0.00000 0.00003 0.00003 1.13626 D30 -1.81390 0.00000 0.00000 -0.00004 -0.00004 -1.81394 D31 2.95059 0.00000 0.00000 0.00004 0.00004 2.95063 D32 0.00046 0.00000 0.00000 -0.00003 -0.00003 0.00043 D33 -0.61834 0.00000 0.00000 -0.00002 -0.00002 -0.61837 D34 2.71471 0.00000 0.00000 -0.00009 -0.00009 2.71462 D35 -0.99958 0.00000 0.00000 0.00025 0.00025 -0.99933 D36 2.95405 0.00000 0.00000 0.00027 0.00027 2.95431 D37 1.00627 0.00000 0.00000 0.00026 0.00026 1.00654 D38 -3.12919 0.00000 0.00000 0.00025 0.00025 -3.12894 D39 0.82443 0.00000 0.00000 0.00027 0.00027 0.82470 D40 -1.12334 0.00000 0.00000 0.00027 0.00027 -1.12307 D41 1.11656 0.00000 0.00000 0.00022 0.00022 1.11678 D42 -1.21300 0.00000 0.00000 0.00024 0.00024 -1.21276 D43 3.12242 0.00000 0.00000 0.00024 0.00024 3.12265 D44 2.76272 0.00000 0.00000 0.00036 0.00036 2.76308 D45 -1.51596 0.00000 0.00000 0.00037 0.00037 -1.51558 D46 0.58799 0.00000 0.00000 0.00043 0.00043 0.58842 D47 0.98548 0.00000 0.00000 0.00034 0.00034 0.98582 D48 2.98999 0.00000 0.00000 0.00035 0.00035 2.99033 D49 -1.18926 0.00000 0.00000 0.00041 0.00041 -1.18885 D50 -0.78733 0.00000 0.00000 0.00030 0.00030 -0.78703 D51 1.21718 0.00000 0.00000 0.00031 0.00031 1.21749 D52 -2.96207 0.00000 0.00000 0.00037 0.00037 -2.96169 D53 -0.73367 0.00000 0.00000 -0.00054 -0.00054 -0.73421 D54 1.22506 -0.00001 0.00000 -0.00104 -0.00104 1.22402 D55 -2.51339 0.00000 0.00000 -0.00053 -0.00053 -2.51392 D56 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D57 1.80800 -0.00001 0.00000 -0.00036 -0.00036 1.80765 D58 -1.91964 0.00000 0.00000 -0.00038 -0.00038 -1.92002 D59 -1.80803 0.00001 0.00000 0.00038 0.00038 -1.80765 D60 -0.00034 0.00000 0.00000 0.00033 0.00033 0.00000 D61 2.55521 0.00001 0.00000 0.00031 0.00031 2.55551 D62 1.92016 0.00000 0.00000 -0.00014 -0.00014 1.92002 D63 -2.55533 -0.00001 0.00000 -0.00018 -0.00018 -2.55551 D64 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D65 1.89171 0.00000 0.00000 0.00019 0.00019 1.89190 D66 -2.77812 0.00000 0.00000 -0.00026 -0.00026 -2.77837 D67 -0.09668 0.00000 0.00000 0.00017 0.00017 -0.09651 D68 0.43948 0.00000 0.00000 0.00100 0.00100 0.44048 D69 0.73438 0.00000 0.00000 -0.00017 -0.00017 0.73421 D70 -1.22382 0.00000 0.00000 -0.00020 -0.00020 -1.22402 D71 2.51408 0.00000 0.00000 -0.00016 -0.00016 2.51392 D72 -1.89196 0.00000 0.00000 0.00006 0.00006 -1.89190 D73 0.09634 0.00000 0.00000 0.00016 0.00016 0.09651 D74 2.77824 0.00000 0.00000 0.00014 0.00014 2.77837 D75 -0.44093 0.00000 0.00000 0.00045 0.00045 -0.44048 D76 -0.55536 0.00000 0.00000 -0.00029 -0.00029 -0.55565 D77 -2.58474 0.00000 0.00000 -0.00031 -0.00031 -2.58504 D78 1.64275 0.00000 0.00000 -0.00034 -0.00034 1.64241 D79 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D80 2.18196 0.00000 0.00000 -0.00085 -0.00085 2.18111 D81 -2.08745 0.00000 0.00000 -0.00085 -0.00085 -2.08831 D82 -2.18048 0.00000 0.00000 -0.00063 -0.00063 -2.18111 D83 0.00079 0.00000 0.00000 -0.00080 -0.00080 0.00000 D84 2.01457 0.00000 0.00000 -0.00080 -0.00080 2.01377 D85 2.08894 0.00000 0.00000 -0.00064 -0.00064 2.08831 D86 -2.01297 0.00000 0.00000 -0.00081 -0.00081 -2.01377 D87 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D88 0.55622 0.00000 0.00000 -0.00058 -0.00058 0.55565 D89 -1.64194 0.00000 0.00000 -0.00047 -0.00047 -1.64241 D90 2.58556 0.00000 0.00000 -0.00052 -0.00052 2.58504 D91 -0.15260 0.00000 0.00000 -0.00006 -0.00006 -0.15266 D92 -2.17547 0.00000 0.00000 -0.00004 -0.00004 -2.17551 D93 1.88901 0.00000 0.00000 -0.00005 -0.00005 1.88896 D94 0.15273 0.00000 0.00000 -0.00007 -0.00007 0.15266 D95 2.17560 0.00000 0.00000 -0.00009 -0.00009 2.17551 D96 -1.88887 0.00000 0.00000 -0.00009 -0.00009 -1.88896 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001730 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.936919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.408 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1421 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1422 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3993 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4115 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3302 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R17 R(9,19) 1.4115 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3293 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R22 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R23 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8907 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1465 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5392 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1254 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9987 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0969 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2513 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5126 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5329 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.124 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0078 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.1057 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2396 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5088 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.044 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1455 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8892 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8704 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8654 -DE/DX = 0.0 ! ! A21 A(2,7,20) 101.9119 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.746 -DE/DX = 0.0 ! ! A23 A(8,7,20) 111.5682 -DE/DX = 0.0 ! ! A24 A(9,7,20) 109.2163 -DE/DX = 0.0 ! ! A25 A(7,8,17) 101.9101 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.8574 -DE/DX = 0.0 ! ! A27 A(3,9,10) 87.8474 -DE/DX = 0.0 ! ! A28 A(3,9,19) 101.9191 -DE/DX = 0.0 ! ! A29 A(7,9,10) 131.7539 -DE/DX = 0.0 ! ! A30 A(7,9,19) 109.2187 -DE/DX = 0.0 ! ! A31 A(10,9,19) 111.5726 -DE/DX = 0.0 ! ! A32 A(9,10,14) 101.9045 -DE/DX = 0.0 ! ! A33 A(3,13,14) 111.0939 -DE/DX = 0.0 ! ! A34 A(3,13,15) 107.643 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.8094 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.3407 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.419 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.2061 -DE/DX = 0.0 ! ! A39 A(10,14,13) 97.2543 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.8082 -DE/DX = 0.0 ! ! A41 A(2,16,17) 111.0986 -DE/DX = 0.0 ! ! A42 A(2,16,18) 107.6385 -DE/DX = 0.0 ! ! A43 A(13,16,17) 110.4206 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.2048 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.3413 -DE/DX = 0.0 ! ! A46 A(8,17,16) 97.2237 -DE/DX = 0.0 ! ! A47 A(9,19,21) 107.1297 -DE/DX = 0.0 ! ! A48 A(7,20,21) 107.1299 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.4972 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.0671 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.7125 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.0667 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.7144 -DE/DX = 0.0 ! ! A54 A(22,21,23) 116.3554 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.102 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0512 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4431 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.93 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0193 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5249 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0038 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1186 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1128 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0019 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2813 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.242 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -57.682 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2625 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2608 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 64.3368 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4783 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9984 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -178.9224 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.7501 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3582 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.7914 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.091 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.5171 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3674 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6623 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.0542 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7961 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1012 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9289 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0564 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0263 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4285 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5414 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2717 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.2544 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 57.6551 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2896 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2365 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -64.3627 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9743 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4995 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 178.9012 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.2924 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8578 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6892 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4639 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.3136 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1394 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1106 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.7391 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.7139 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -42.0364 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 70.1907 -DE/DX = 0.0 ! ! D55 D(20,7,8,17) -144.0066 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) 0.0176 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 103.591 -DE/DX = 0.0 ! ! D58 D(2,7,9,19) -109.9873 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -103.5926 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) -0.0192 -DE/DX = 0.0 ! ! D61 D(8,7,9,19) 146.4025 -DE/DX = 0.0 ! ! D62 D(20,7,9,3) 110.017 -DE/DX = 0.0 ! ! D63 D(20,7,9,10) -146.4097 -DE/DX = 0.0 ! ! D64 D(20,7,9,19) 0.0121 -DE/DX = 0.0 ! ! D65 D(2,7,20,21) 108.387 -DE/DX = 0.0 ! ! D66 D(8,7,20,21) -159.1745 -DE/DX = 0.0 ! ! D67 D(9,7,20,21) -5.5394 -DE/DX = 0.0 ! ! D68 D(7,8,17,16) 25.1806 -DE/DX = 0.0 ! ! D69 D(3,9,10,14) 42.0769 -DE/DX = 0.0 ! ! D70 D(7,9,10,14) -70.1198 -DE/DX = 0.0 ! ! D71 D(19,9,10,14) 144.046 -DE/DX = 0.0 ! ! D72 D(3,9,19,21) -108.4015 -DE/DX = 0.0 ! ! D73 D(7,9,19,21) 5.5201 -DE/DX = 0.0 ! ! D74 D(10,9,19,21) 159.1812 -DE/DX = 0.0 ! ! D75 D(9,10,14,13) -25.2635 -DE/DX = 0.0 ! ! D76 D(3,13,14,10) -31.8196 -DE/DX = 0.0 ! ! D77 D(15,13,14,10) -148.0944 -DE/DX = 0.0 ! ! D78 D(16,13,14,10) 94.1228 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) 0.039 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 125.017 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -119.6022 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.9324 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) 0.0455 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.4264 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 119.6876 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.3344 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) 0.0464 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 31.8693 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -94.0762 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 148.1415 -DE/DX = 0.0 ! ! D91 D(9,19,21,20) -8.7436 -DE/DX = 0.0 ! ! D92 D(9,19,21,22) -124.6451 -DE/DX = 0.0 ! ! D93 D(9,19,21,23) 108.2325 -DE/DX = 0.0 ! ! D94 D(7,20,21,19) 8.7508 -DE/DX = 0.0 ! ! D95 D(7,20,21,22) 124.6526 -DE/DX = 0.0 ! ! D96 D(7,20,21,23) -108.2241 -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,-0.580991944,0.6642220295,1.4764698891|C,-0.96 52823478,1.3612724621,0.338976863|C,-1.0106158043,-1.3502434747,0.2496 060385|C,-0.6045614547,-0.7427947174,1.4300919805|H,-0.1065960387,1.17 45992953,2.3094682756|H,-0.1484463735,-1.3224767286,2.2271872932|C,0.6 311064599,0.7191926747,-0.9368321376|H,0.312797089,1.4626854005,-1.642 3439512|C,0.6080087949,-0.679191487,-0.9827312819|H,0.2659049853,-1.36 40365022,-1.7349198597|H,-0.874658122,-2.4220886112,0.111491627|H,-0.7 933424013,2.4347158932,0.2714667364|C,-2.0947496772,-0.7186116247,-0.5 906955972|H,-2.0427734795,-1.0707043419,-1.6375439779|H,-3.0726184331, 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:51:54 2018.